Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9244. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=500,44=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=500,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77399 -1.74923 0. C -1.82511 -2.43886 -0.50537 C -2.97061 -1.75535 -1.0923 C -2.97057 -0.29531 -1.09246 C -1.82506 0.38832 -0.50571 C -0.77399 -0.30122 -0.0001 H 0.09268 -2.25701 0.42204 H -1.84287 -3.52861 -0.50538 H -1.84279 1.47807 -0.50601 H 0.09269 0.20663 0.42182 C -4.11144 0.38799 -1.43826 H -4.80377 0.06656 -2.21058 H -4.22824 1.44028 -1.20577 S -5.43755 -1.025 -0.07599 O -6.75244 -1.0256 -0.62693 O -5.04778 -1.02451 1.29351 C -4.11177 -2.43876 -1.43754 H -4.80419 -2.11798 -2.21008 H -4.22853 -3.49088 -1.20418 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773994 -1.749226 0.000000 2 6 0 -1.825111 -2.438856 -0.505372 3 6 0 -2.970613 -1.755346 -1.092299 4 6 0 -2.970568 -0.295312 -1.092464 5 6 0 -1.825065 0.388321 -0.505708 6 6 0 -0.773992 -0.301224 -0.000099 7 1 0 0.092681 -2.257008 0.422035 8 1 0 -1.842873 -3.528606 -0.505377 9 1 0 -1.842794 1.478070 -0.506010 10 1 0 0.092694 0.206628 0.421821 11 6 0 -4.111439 0.387992 -1.438260 12 1 0 -4.803769 0.066558 -2.210579 13 1 0 -4.228237 1.440284 -1.205774 14 16 0 -5.437547 -1.024999 -0.075991 15 8 0 -6.752443 -1.025600 -0.626925 16 8 0 -5.047783 -1.024507 1.293514 17 6 0 -4.111772 -2.438756 -1.437537 18 1 0 -4.804189 -2.117982 -2.210080 19 1 0 -4.228535 -3.490884 -1.204177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354931 0.000000 3 C 2.453220 1.457341 0.000000 4 C 2.851715 2.500306 1.460034 0.000000 5 C 2.435077 2.827177 2.500335 1.457331 0.000000 6 C 1.448002 2.435082 2.851757 2.453211 1.354942 7 H 1.089533 2.138008 3.453787 3.940235 3.396501 8 H 2.136376 1.089895 2.181909 3.474271 3.916967 9 H 3.437124 3.916966 3.474290 2.181900 1.089893 10 H 2.180469 3.396505 3.940273 3.453777 2.138018 11 C 4.216021 3.753484 2.452564 1.374069 2.469243 12 H 4.941945 4.249380 2.816087 2.177558 3.447143 13 H 4.853726 4.616633 3.436065 2.146361 2.715134 14 S 4.720064 3.902954 2.766234 2.766161 3.902840 15 O 6.054628 5.127443 3.879606 3.879771 5.127662 16 O 4.523679 3.952466 3.246670 3.246450 3.952113 17 C 3.699017 2.469362 1.374221 2.452708 3.753625 18 H 4.611172 3.447303 2.177829 2.816622 4.249896 19 H 4.051823 2.715058 2.146387 3.436079 4.616574 6 7 8 9 10 6 C 0.000000 7 H 2.180461 0.000000 8 H 3.437122 2.494679 0.000000 9 H 2.136392 4.307916 5.006676 0.000000 10 H 1.089530 2.463636 4.307910 2.494704 0.000000 11 C 3.698902 5.303899 4.621299 2.684047 4.600818 12 H 4.610921 6.025350 4.959821 3.696660 5.560980 13 H 4.051951 5.915240 5.556112 2.486249 4.779270 14 S 4.719995 5.687644 4.401602 4.401422 5.687555 15 O 6.054710 7.033662 5.512140 5.512498 7.033787 16 O 4.523479 5.357509 4.447243 4.446699 5.357242 17 C 4.216165 4.600920 2.684138 4.621421 5.304036 18 H 4.942379 5.561177 3.696656 4.960373 6.025793 19 H 4.853617 4.779113 2.486187 5.556051 5.915106 11 12 13 14 15 11 C 0.000000 12 H 1.085872 0.000000 13 H 1.083979 1.796662 0.000000 14 S 2.368730 2.479846 2.969253 0.000000 15 O 3.103451 2.738266 3.575929 1.425651 0.000000 16 O 3.214729 3.678129 3.604621 1.423889 2.567869 17 C 2.826748 2.711651 3.887702 2.368585 3.102780 18 H 2.712105 2.184540 3.741872 2.479938 2.737768 19 H 3.887697 3.741541 4.931168 2.969024 3.575046 16 17 18 19 16 O 0.000000 17 C 3.214787 0.000000 18 H 3.678342 1.085891 0.000000 19 H 3.604531 1.084004 1.796685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0048350 0.7011337 0.6546692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7080620682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400175622792E-02 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.61D-05 Max=8.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.92D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17908 -1.10949 -1.09184 -1.03165 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85893 -0.78215 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64085 -0.61988 -0.60121 -0.55493 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53716 -0.53270 -0.52194 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46678 -0.44360 -0.43512 -0.43165 Alpha occ. eigenvalues -- -0.41518 -0.39891 -0.32945 -0.32941 Alpha virt. eigenvalues -- -0.05481 -0.01557 0.01627 0.02778 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10211 0.13076 0.13407 0.14853 Alpha virt. eigenvalues -- 0.15966 0.16998 0.17583 0.18358 0.19664 Alpha virt. eigenvalues -- 0.19752 0.20194 0.20425 0.20819 0.21389 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22061 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125507 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.849776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844511 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412501 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.660509 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672584 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643677 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412563 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C -0.125472 2 C -0.172225 3 C 0.051341 4 C 0.051293 5 C -0.172175 6 C -0.125507 7 H 0.150224 8 H 0.155489 9 H 0.155487 10 H 0.150227 11 C -0.412501 12 H 0.175684 13 H 0.165885 14 S 1.339491 15 O -0.672584 16 O -0.643677 17 C -0.412563 18 H 0.175705 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024752 2 C -0.016737 3 C 0.051341 4 C 0.051293 5 C -0.016688 6 C 0.024720 11 C -0.070933 14 S 1.339491 15 O -0.672584 16 O -0.643677 17 C -0.070980 APT charges: 1 1 C -0.125472 2 C -0.172225 3 C 0.051341 4 C 0.051293 5 C -0.172175 6 C -0.125507 7 H 0.150224 8 H 0.155489 9 H 0.155487 10 H 0.150227 11 C -0.412501 12 H 0.175684 13 H 0.165885 14 S 1.339491 15 O -0.672584 16 O -0.643677 17 C -0.412563 18 H 0.175705 19 H 0.165878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024752 2 C -0.016737 3 C 0.051341 4 C 0.051293 5 C -0.016688 6 C 0.024720 11 C -0.070933 14 S 1.339491 15 O -0.672584 16 O -0.643677 17 C -0.070980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2207 Y= 0.0003 Z= -1.9514 Tot= 3.7657 N-N= 3.377080620682D+02 E-N=-6.035156515027D+02 KE=-3.434120249681D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.010 0.013 83.290 27.347 0.003 56.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050000 -0.000035486 -0.000016931 2 6 0.000053597 0.000020350 0.000019224 3 6 -0.000054965 0.000012548 0.000036926 4 6 0.000065254 -0.000085260 0.000025710 5 6 0.000079903 -0.000027687 0.000040110 6 6 -0.000054365 0.000043591 -0.000041736 7 1 -0.000003004 -0.000002409 0.000000173 8 1 0.000003480 0.000000737 -0.000000338 9 1 0.000003549 -0.000000565 0.000002076 10 1 -0.000004310 0.000002155 0.000003455 11 6 -0.000036665 0.000054913 -0.000088285 12 1 -0.000040433 0.000004938 0.000010894 13 1 0.000016712 0.000010115 -0.000014287 14 16 -0.000027889 -0.000011429 0.000045517 15 8 -0.000021973 0.000006457 0.000003143 16 8 -0.000016835 -0.000000155 0.000015526 17 6 0.000089357 0.000002612 -0.000044651 18 1 -0.000019326 0.000006135 0.000030679 19 1 0.000017914 -0.000001558 -0.000027205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089357 RMS 0.000035250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896564 -0.722845 0.426308 2 6 0 1.843843 -1.412979 -0.080122 3 6 0 0.701676 -0.727354 -0.663793 4 6 0 0.701719 0.727098 -0.663957 5 6 0 1.843889 1.412843 -0.080459 6 6 0 2.896566 0.722794 0.426209 7 1 0 3.762397 -1.232215 0.848084 8 1 0 1.826355 -2.502597 -0.079982 9 1 0 1.826436 2.502460 -0.080617 10 1 0 3.762411 1.232234 0.847869 11 6 0 -0.453583 1.404510 -0.999012 12 1 0 -1.125399 1.094705 -1.794897 13 1 0 -0.572301 2.455150 -0.759219 14 16 0 -1.759129 0.000194 0.341701 15 8 0 -3.080275 -0.000395 -0.198613 16 8 0 -1.378674 0.000692 1.716048 17 6 0 -0.453914 -1.404868 -0.998293 18 1 0 -1.125820 -1.095746 -1.794395 19 1 0 -0.572593 -2.455338 -0.757624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356827 0.000000 3 C 2.450688 1.454406 0.000000 4 C 2.847518 2.495043 1.454452 0.000000 5 C 2.434359 2.825822 2.495070 1.454397 0.000000 6 C 1.445639 2.434363 2.847556 2.450680 1.356838 7 H 1.089504 2.138947 3.450894 3.936105 3.396939 8 H 2.137567 1.089758 2.181106 3.469404 3.915480 9 H 3.435803 3.915478 3.469421 2.181097 1.089757 10 H 2.179389 3.396943 3.936140 3.450886 2.138957 11 C 4.216712 3.749769 2.447824 1.380533 2.474305 12 H 4.940995 4.247979 2.817357 2.180028 3.443426 13 H 4.851613 4.611003 3.429352 2.149039 2.717553 14 S 4.712262 3.893122 2.756067 2.755995 3.893011 15 O 6.052690 5.124096 3.879177 3.879339 5.124314 16 O 4.523781 3.950861 3.243694 3.243475 3.950509 17 C 3.704099 2.474427 1.380690 2.447968 3.749909 18 H 4.609789 3.443583 2.180302 2.817898 4.248502 19 H 4.054414 2.717477 2.149068 3.429364 4.610939 6 7 8 9 10 6 C 0.000000 7 H 2.179381 0.000000 8 H 3.435801 2.494682 0.000000 9 H 2.137583 4.307927 5.005058 0.000000 10 H 1.089501 2.464449 4.307921 2.494706 0.000000 11 C 3.703983 5.304580 4.616083 2.692105 4.606001 12 H 4.609537 6.024156 4.959271 3.692406 5.558220 13 H 4.054545 5.913518 5.549250 2.493327 4.782048 14 S 4.712195 5.680009 4.392889 4.392717 5.679923 15 O 6.052770 7.031011 5.509093 5.509448 7.031133 16 O 4.523582 5.357615 4.445716 4.445175 5.357348 17 C 4.216855 4.606104 2.692198 4.616204 5.304716 18 H 4.941433 5.558416 3.692395 4.959832 6.024603 19 H 4.851499 4.781889 2.493267 5.549184 5.913378 11 12 13 14 15 11 C 0.000000 12 H 1.086623 0.000000 13 H 1.084177 1.797041 0.000000 14 S 2.339672 2.482865 2.940645 0.000000 15 O 3.084462 2.751164 3.554422 1.427363 0.000000 16 O 3.193438 3.686156 3.577925 1.426034 2.561517 17 C 2.809378 2.708013 3.869226 2.339523 3.083796 18 H 2.708471 2.190451 3.739898 2.482956 2.750674 19 H 3.869219 3.739563 4.910488 2.940412 3.553548 16 17 18 19 16 O 0.000000 17 C 3.193497 0.000000 18 H 3.686369 1.086643 0.000000 19 H 3.577835 1.084202 1.797065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202964 0.7029914 0.6561234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9993337004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 6.935450 1.937347 0.806346 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371209301409E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.51D-04 Max=6.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.62D-08 Max=8.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.09D-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 0.000179563 0.000488307 -0.000020263 2 6 -0.000466582 0.000158629 -0.000470739 3 6 0.000985814 0.000980178 0.000671782 4 6 0.001105436 -0.001052217 0.000661048 5 6 -0.000440266 -0.000165889 -0.000449904 6 6 0.000175142 -0.000480163 -0.000044989 7 1 -0.000017852 -0.000006986 -0.000004396 8 1 -0.000014642 0.000017256 -0.000015775 9 1 -0.000014543 -0.000017073 -0.000013377 10 1 -0.000019151 0.000006737 -0.000001128 11 6 -0.003568328 -0.001933567 0.002670021 12 1 0.000320537 0.000216037 -0.000115431 13 1 -0.000203097 -0.000191320 0.000278333 14 16 0.004970825 -0.000015057 -0.005319991 15 8 0.000640677 0.000007977 0.000507856 16 8 -0.000331491 -0.000000518 -0.001215681 17 6 -0.003441853 0.001992793 0.002712733 18 1 0.000341608 -0.000205187 -0.000095456 19 1 -0.000201798 0.000200064 0.000265359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319991 RMS 0.001384481 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 = 0.000004800 at pt 43 Maximum DWI gradient std dev = 0.055804831 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.24431 # 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 2.897150 -0.721251 0.426126 2 6 0 1.842415 -1.412232 -0.081829 3 6 0 0.704580 -0.724012 -0.661388 4 6 0 0.704655 0.723732 -0.661652 5 6 0 1.842464 1.412074 -0.082172 6 6 0 2.897160 0.721191 0.425995 7 1 0 3.761714 -1.232671 0.847913 8 1 0 1.825435 -2.501685 -0.081003 9 1 0 1.825492 2.501527 -0.081588 10 1 0 3.761703 1.232681 0.847736 11 6 0 -0.466770 1.395668 -0.986826 12 1 0 -1.115120 1.100216 -1.807645 13 1 0 -0.583888 2.445692 -0.742817 14 16 0 -1.751114 0.000178 0.333116 15 8 0 -3.078273 -0.000367 -0.196964 16 8 0 -1.379775 0.000690 1.712281 17 6 0 -0.466976 -1.395984 -0.986081 18 1 0 -1.115362 -1.100957 -1.807024 19 1 0 -0.584147 -2.445876 -0.741519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359389 0.000000 3 C 2.447459 1.450587 0.000000 4 C 2.842230 2.488581 1.447744 0.000000 5 C 2.433476 2.824306 2.488601 1.450594 0.000000 6 C 1.442442 2.433489 2.842256 2.447460 1.359388 7 H 1.089461 2.140180 3.447142 3.930891 3.397537 8 H 2.139088 1.089586 2.180202 3.463613 3.913796 9 H 3.434024 3.913796 3.463628 2.180208 1.089585 10 H 2.177856 3.397547 3.930917 3.447148 2.140185 11 C 4.218262 3.746419 2.443566 1.389055 2.480167 12 H 4.940221 4.247099 2.820111 2.183259 3.438287 13 H 4.849080 4.605152 3.422544 2.152226 2.718824 14 S 4.704834 3.883366 2.746620 2.746616 3.883262 15 O 6.050916 5.120526 3.879346 3.879536 5.120724 16 O 4.524100 3.949390 3.240992 3.240864 3.949037 17 C 3.710382 2.480166 1.389070 2.443597 3.746432 18 H 4.607753 3.438260 2.183291 2.820253 4.247255 19 H 4.056742 2.718789 2.152220 3.422543 4.605101 6 7 8 9 10 6 C 0.000000 7 H 2.177853 0.000000 8 H 3.434031 2.494485 0.000000 9 H 2.139091 4.307803 5.003212 0.000000 10 H 1.089460 2.465352 4.307805 2.494500 0.000000 11 C 3.710392 5.306082 4.611299 2.701267 4.612176 12 H 4.607733 6.023110 4.960025 3.686481 5.554458 13 H 4.056812 5.911432 5.542506 2.499090 4.783871 14 S 4.704778 5.672407 4.384349 4.384158 5.672306 15 O 6.050993 7.028211 5.506032 5.506332 7.028306 16 O 4.523917 5.357538 4.444223 4.443634 5.357241 17 C 4.218270 4.612160 2.701276 4.611302 5.306081 18 H 4.940337 5.554449 3.686391 4.960206 6.023238 19 H 4.849010 4.783791 2.499096 5.542442 5.911339 11 12 13 14 15 11 C 0.000000 12 H 1.086920 0.000000 13 H 1.084346 1.796210 0.000000 14 S 2.310666 2.489465 2.915577 0.000000 15 O 3.064758 2.767589 3.535975 1.429103 0.000000 16 O 3.172494 3.697145 3.555134 1.428282 2.555408 17 C 2.791652 2.706672 3.851145 2.310532 3.064200 18 H 2.706757 2.201174 3.740818 2.489353 2.767058 19 H 3.851157 3.740766 4.891568 2.915447 3.535211 16 17 18 19 16 O 0.000000 17 C 3.172548 0.000000 18 H 3.697167 1.086918 0.000000 19 H 3.555256 1.084349 1.796189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0356385 0.7047107 0.6575412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2757073961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000059 0.000003 0.000046 Rot= 1.000000 -0.000002 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266392354143E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.44D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477892 0.001113131 -0.000038057 2 6 -0.001041784 0.000378734 -0.001103949 3 6 0.002080572 0.001957514 0.001445514 4 6 0.002082217 -0.001958786 0.001440752 5 6 -0.001042991 -0.000381307 -0.001108247 6 6 0.000476135 -0.001114414 -0.000041203 7 1 -0.000035298 -0.000017252 -0.000004455 8 1 -0.000044933 0.000041989 -0.000039408 9 1 -0.000044939 -0.000042157 -0.000039612 10 1 -0.000035602 0.000017315 -0.000004629 11 6 -0.007909005 -0.004893852 0.006622433 12 1 0.000700272 0.000386346 -0.000444161 13 1 -0.000529211 -0.000446386 0.000716390 14 16 0.011790761 -0.000011418 -0.012628954 15 8 0.001554081 0.000008272 0.001170963 16 8 -0.000754734 -0.000000956 -0.002834085 17 6 -0.007895441 0.004901915 0.006621480 18 1 0.000700675 -0.000384544 -0.000445597 19 1 -0.000528667 0.000445857 0.000714825 ------------------------------------------------------------------- Cartesian Forces: Max 0.012628954 RMS 0.003253842 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 = 0.000005579 at pt 69 Maximum DWI gradient std dev = 0.026154370 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.48860 # 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 2.897909 -0.719378 0.426017 2 6 0 1.840775 -1.411502 -0.083727 3 6 0 0.707974 -0.720648 -0.658879 4 6 0 0.708046 0.720368 -0.659150 5 6 0 1.840823 1.411341 -0.084077 6 6 0 2.897917 0.719317 0.425881 7 1 0 3.760963 -1.233135 0.847911 8 1 0 1.824493 -2.500778 -0.081795 9 1 0 1.824550 2.500617 -0.082386 10 1 0 3.760949 1.233146 0.847731 11 6 0 -0.480316 1.386908 -0.974854 12 1 0 -1.103086 1.106969 -1.820919 13 1 0 -0.594782 2.436667 -0.727722 14 16 0 -1.743336 0.000171 0.324780 15 8 0 -3.076228 -0.000358 -0.195446 16 8 0 -1.380748 0.000689 1.708600 17 6 0 -0.480508 -1.387213 -0.974115 18 1 0 -1.103309 -1.107696 -1.820302 19 1 0 -0.595033 -2.436845 -0.726451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362500 0.000000 3 C 2.443934 1.446139 0.000000 4 C 2.836539 2.481745 1.441016 0.000000 5 C 2.432610 2.822844 2.481758 1.446145 0.000000 6 C 1.438695 2.432620 2.836557 2.443937 1.362499 7 H 1.089405 2.141702 3.442935 3.925266 3.398352 8 H 2.140906 1.089399 2.179106 3.457683 3.912154 9 H 3.432046 3.912153 3.457692 2.179111 1.089399 10 H 2.176013 3.398360 3.925283 3.442942 2.141706 11 C 4.220341 3.743350 2.440013 1.398624 2.486316 12 H 4.938848 4.245804 2.823200 2.186176 3.431598 13 H 4.846713 4.599465 3.416219 2.155863 2.719879 14 S 4.697782 3.873700 2.737898 2.737896 3.873598 15 O 6.049258 5.116711 3.879919 3.880103 5.116902 16 O 4.524425 3.947776 3.238525 3.238401 3.947423 17 C 3.717536 2.486310 1.398633 2.440033 3.743348 18 H 4.605050 3.431563 2.186197 2.823314 4.245932 19 H 4.059374 2.719850 2.155858 3.416217 4.599410 6 7 8 9 10 6 C 0.000000 7 H 2.176011 0.000000 8 H 3.432052 2.494231 0.000000 9 H 2.140907 4.307673 5.001395 0.000000 10 H 1.089404 2.466281 4.307675 2.494242 0.000000 11 C 3.717552 5.308064 4.606929 2.710951 4.618851 12 H 4.605042 6.021438 4.960959 3.679104 5.549455 13 H 4.059439 5.909533 5.536106 2.504739 4.785699 14 S 4.697725 5.664982 4.376009 4.375823 5.664880 15 O 6.049330 7.025349 5.502916 5.503207 7.025436 16 O 4.524243 5.357267 4.442569 4.441982 5.356967 17 C 4.220334 4.618831 2.710958 4.606919 5.308047 18 H 4.938940 5.549436 3.679010 4.961113 6.021541 19 H 4.846641 4.785628 2.504751 5.536039 5.909438 11 12 13 14 15 11 C 0.000000 12 H 1.087214 0.000000 13 H 1.084514 1.794867 0.000000 14 S 2.281952 2.497789 2.891963 0.000000 15 O 3.044790 2.785970 3.518520 1.430817 0.000000 16 O 3.151715 3.709240 3.533751 1.430535 2.549519 17 C 2.774121 2.706590 3.833514 2.281819 3.044250 18 H 2.706650 2.214666 3.743640 2.497675 2.785456 19 H 3.833529 3.743607 4.873512 2.891839 3.517778 16 17 18 19 16 O 0.000000 17 C 3.151772 0.000000 18 H 3.709265 1.087218 0.000000 19 H 3.533892 1.084518 1.794851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507661 0.7063471 0.6589078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5402765117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000011 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.656038561431E-03 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.94D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836916 0.001937756 -0.000064729 2 6 -0.001714399 0.000664228 -0.001945804 3 6 0.003406398 0.003012209 0.002528282 4 6 0.003403162 -0.003010841 0.002526066 5 6 -0.001715533 -0.000666233 -0.001950459 6 6 0.000835284 -0.001938903 -0.000066970 7 1 -0.000065622 -0.000035639 0.000006324 8 1 -0.000076959 0.000072488 -0.000057441 9 1 -0.000076855 -0.000072621 -0.000057942 10 1 -0.000065816 0.000035744 0.000005997 11 6 -0.013294702 -0.008454107 0.011257011 12 1 0.001144135 0.000658483 -0.000850778 13 1 -0.000852943 -0.000729361 0.001156146 14 16 0.019715808 -0.000015091 -0.021147577 15 8 0.002700733 0.000009834 0.001870866 16 8 -0.001185229 -0.000001637 -0.004764058 17 6 -0.013286889 0.008462206 0.011250975 18 1 0.001144963 -0.000658431 -0.000850844 19 1 -0.000852450 0.000729917 0.001154935 ------------------------------------------------------------------- Cartesian Forces: Max 0.021147577 RMS 0.005474094 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 = 0.000003383 at pt 70 Maximum DWI gradient std dev = 0.011108887 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 0.73294 # 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 2.898776 -0.717340 0.425935 2 6 0 1.839031 -1.410806 -0.085778 3 6 0 0.711508 -0.717533 -0.656179 4 6 0 0.711577 0.717254 -0.656451 5 6 0 1.839078 1.410643 -0.086132 6 6 0 2.898783 0.717277 0.425798 7 1 0 3.760129 -1.233630 0.848060 8 1 0 1.823590 -2.499903 -0.082445 9 1 0 1.823648 2.499741 -0.083042 10 1 0 3.760113 1.233643 0.847876 11 6 0 -0.494079 1.378109 -0.962987 12 1 0 -1.090291 1.114676 -1.833659 13 1 0 -0.605118 2.427925 -0.713611 14 16 0 -1.735673 0.000166 0.316551 15 8 0 -3.074090 -0.000351 -0.194031 16 8 0 -1.381631 0.000688 1.704878 17 6 0 -0.494265 -1.378406 -0.962254 18 1 0 -1.090506 -1.115406 -1.833042 19 1 0 -0.605363 -2.428096 -0.712351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365945 0.000000 3 C 2.440309 1.441282 0.000000 4 C 2.830805 2.474966 1.434787 0.000000 5 C 2.431766 2.821450 2.474975 1.441288 0.000000 6 C 1.434617 2.431774 2.830817 2.440314 1.365944 7 H 1.089346 2.143376 3.438485 3.919588 3.399314 8 H 2.142897 1.089212 2.177784 3.451979 3.910579 9 H 3.429951 3.910579 3.451984 2.177788 1.089212 10 H 2.173998 3.399320 3.919599 3.438492 2.143380 11 C 4.222733 3.740447 2.437065 1.408652 2.492700 12 H 4.937074 4.244299 2.826646 2.188719 3.423835 13 H 4.844432 4.593897 3.410382 2.159479 2.720787 14 S 4.690937 3.864094 2.729467 2.729466 3.863993 15 O 6.047607 5.112715 3.880552 3.880730 5.112902 16 O 4.524725 3.946064 3.235994 3.235871 3.945713 17 C 3.725158 2.492695 1.408661 2.437081 3.740438 18 H 4.601718 3.423796 2.188736 2.826750 4.244418 19 H 4.062188 2.720760 2.159474 3.410378 4.593839 6 7 8 9 10 6 C 0.000000 7 H 2.173997 0.000000 8 H 3.429956 2.493886 0.000000 9 H 2.142898 4.307548 4.999645 0.000000 10 H 1.089345 2.467273 4.307550 2.493895 0.000000 11 C 3.725176 5.310307 4.602817 2.721070 4.625824 12 H 4.601715 6.019363 4.962120 3.670709 5.543573 13 H 4.062251 5.907722 5.529962 2.510314 4.787462 14 S 4.690881 5.657614 4.367825 4.367645 5.657512 15 O 6.047676 7.022356 5.499771 5.500057 7.022439 16 O 4.524542 5.356806 4.440824 4.440241 5.356506 17 C 4.222718 4.625804 2.721079 4.602800 5.310283 18 H 4.937157 5.543550 3.670610 4.962267 6.019457 19 H 4.844357 4.787395 2.510329 5.529892 5.907624 11 12 13 14 15 11 C 0.000000 12 H 1.087628 0.000000 13 H 1.084727 1.792909 0.000000 14 S 2.253331 2.506403 2.869391 0.000000 15 O 3.024549 2.804839 3.501759 1.432499 0.000000 16 O 3.130900 3.721168 3.513338 1.432759 2.543674 17 C 2.756515 2.707407 3.816055 2.253197 3.024020 18 H 2.707460 2.230082 3.747523 2.506290 2.804337 19 H 3.816071 3.747495 4.856021 2.869267 3.501030 16 17 18 19 16 O 0.000000 17 C 3.130960 0.000000 18 H 3.721196 1.087633 0.000000 19 H 3.513485 1.084731 1.792893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0658897 0.7079532 0.6602445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8021252572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000016 0.000000 0.000011 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.240067037822E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.58D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.37D-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 0.001244214 0.002815558 -0.000105833 2 6 -0.002396567 0.000902992 -0.002867890 3 6 0.004634002 0.003716725 0.003759659 4 6 0.004630460 -0.003715006 0.003759317 5 6 -0.002397349 -0.000904904 -0.002872398 6 6 0.001242767 -0.002816509 -0.000107718 7 1 -0.000100136 -0.000057811 0.000024073 8 1 -0.000103978 0.000098378 -0.000068456 9 1 -0.000103787 -0.000098486 -0.000069107 10 1 -0.000100266 0.000057923 0.000023669 11 6 -0.018765255 -0.012123762 0.015975296 12 1 0.001592879 0.000970674 -0.001198227 13 1 -0.001169288 -0.001006246 0.001570503 14 16 0.027613339 -0.000018651 -0.029744819 15 8 0.004021870 0.000011450 0.002476980 16 8 -0.001510742 -0.000002397 -0.006893722 17 6 -0.018757017 0.012134126 0.015967436 18 1 0.001593595 -0.000971135 -0.001198158 19 1 -0.001168740 0.001007080 0.001569394 ------------------------------------------------------------------- Cartesian Forces: Max 0.029744819 RMS 0.007717257 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 = 0.000002929 at pt 13 Maximum DWI gradient std dev = 0.007527441 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 0.97730 # 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 2.899706 -0.715242 0.425843 2 6 0 1.837273 -1.410163 -0.087926 3 6 0 0.714892 -0.714887 -0.653320 4 6 0 0.714959 0.714610 -0.653592 5 6 0 1.837319 1.409999 -0.088283 6 6 0 2.899712 0.715179 0.425704 7 1 0 3.759232 -1.234170 0.848316 8 1 0 1.822746 -2.499090 -0.082995 9 1 0 1.822806 2.498927 -0.083597 10 1 0 3.759215 1.234183 0.848129 11 6 0 -0.507881 1.369172 -0.951084 12 1 0 -1.077255 1.122978 -1.845231 13 1 0 -0.615304 2.419251 -0.699933 14 16 0 -1.728054 0.000161 0.308323 15 8 0 -3.071804 -0.000345 -0.192709 16 8 0 -1.382416 0.000687 1.700997 17 6 0 -0.508061 -1.369462 -0.950357 18 1 0 -1.077465 -1.123713 -1.844613 19 1 0 -0.615545 -2.419414 -0.698682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369539 0.000000 3 C 2.436802 1.436251 0.000000 4 C 2.825380 2.468648 1.429497 0.000000 5 C 2.430975 2.820161 2.468653 1.436256 0.000000 6 C 1.430422 2.430982 2.825389 2.436807 1.369538 7 H 1.089291 2.145099 3.434031 3.914214 3.400381 8 H 2.144964 1.089035 2.176233 3.446830 3.909119 9 H 3.427846 3.909119 3.446833 2.176237 1.089035 10 H 2.171945 3.400387 3.914221 3.434038 2.145102 11 C 4.225205 3.737578 2.434572 1.418553 2.499212 12 H 4.934880 4.242569 2.830228 2.190616 3.415258 13 H 4.842284 4.588474 3.405057 2.162764 2.721776 14 S 4.684205 3.854553 2.721036 2.721035 3.854455 15 O 6.045875 5.108581 3.880953 3.881127 5.108763 16 O 4.524946 3.944254 3.233196 3.233072 3.943904 17 C 3.732935 2.499207 1.418561 2.434584 3.737564 18 H 4.597794 3.415216 2.190631 2.830326 4.242683 19 H 4.065187 2.721750 2.162760 3.405051 4.588412 6 7 8 9 10 6 C 0.000000 7 H 2.171943 0.000000 8 H 3.427850 2.493459 0.000000 9 H 2.144964 4.307461 4.998017 0.000000 10 H 1.089291 2.468353 4.307463 2.493466 0.000000 11 C 3.732954 5.312578 4.598788 2.731481 4.632872 12 H 4.597794 6.016888 4.963351 3.661549 5.536966 13 H 4.065250 5.906024 5.524018 2.516068 4.789290 14 S 4.684149 5.650263 4.359766 4.359592 5.650162 15 O 6.045942 7.019196 5.496579 5.496860 7.019275 16 O 4.524764 5.356162 4.438983 4.438404 5.355863 17 C 4.225186 4.632852 2.731491 4.598766 5.312548 18 H 4.934958 5.536940 3.661446 4.963494 6.016977 19 H 4.842205 4.789225 2.516085 5.523944 5.905923 11 12 13 14 15 11 C 0.000000 12 H 1.088253 0.000000 13 H 1.085026 1.790371 0.000000 14 S 2.224661 2.514369 2.847242 0.000000 15 O 3.004065 2.823280 3.485127 1.434119 0.000000 16 O 3.109839 3.732076 3.493190 1.434925 2.537747 17 C 2.738633 2.708696 3.798494 2.224528 3.003546 18 H 2.708744 2.246691 3.751863 2.514258 2.822787 19 H 3.798510 3.751837 4.838664 2.847117 3.484409 16 17 18 19 16 O 0.000000 17 C 3.109901 0.000000 18 H 3.732107 1.088259 0.000000 19 H 3.493342 1.085031 1.790354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0811665 0.7095723 0.6615680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0680633303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000024 0.000000 0.000031 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643511728447E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.79D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.83D-08 Max=8.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609419 0.003519080 -0.000191347 2 6 -0.002916328 0.001030963 -0.003687695 3 6 0.005329525 0.003814502 0.004942318 4 6 0.005325926 -0.003812448 0.004943086 5 6 -0.002916864 -0.001032881 -0.003692077 6 6 0.001608156 -0.003519933 -0.000192983 7 1 -0.000131883 -0.000080648 0.000042636 8 1 -0.000119059 0.000112484 -0.000073974 9 1 -0.000118804 -0.000112577 -0.000074733 10 1 -0.000131958 0.000080763 0.000042169 11 6 -0.023361945 -0.015446162 0.020190561 12 1 0.001945515 0.001250487 -0.001363706 13 1 -0.001465227 -0.001254578 0.001940049 14 16 0.034478279 -0.000021519 -0.037413431 15 8 0.005399960 0.000012915 0.002903168 16 8 -0.001663551 -0.000003179 -0.009070525 17 6 -0.023352681 0.015458347 0.020180984 18 1 0.001946118 -0.001251208 -0.001363459 19 1 -0.001464596 0.001255593 0.001938958 ------------------------------------------------------------------- Cartesian Forces: Max 0.037413431 RMS 0.009674859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005097 at pt 27 Maximum DWI gradient std dev = 0.005945936 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 1.22165 # 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 2.900662 -0.713177 0.425705 2 6 0 1.835575 -1.409592 -0.090120 3 6 0 0.717918 -0.712800 -0.650325 4 6 0 0.717983 0.712524 -0.650596 5 6 0 1.835621 1.409427 -0.090479 6 6 0 2.900668 0.713114 0.425566 7 1 0 3.758296 -1.234758 0.848639 8 1 0 1.821985 -2.498362 -0.083481 9 1 0 1.822047 2.498199 -0.084089 10 1 0 3.758279 1.234772 0.848449 11 6 0 -0.521581 1.360045 -0.939054 12 1 0 -1.064433 1.131568 -1.855166 13 1 0 -0.625643 2.410494 -0.686279 14 16 0 -1.720431 0.000156 0.300018 15 8 0 -3.069333 -0.000340 -0.191472 16 8 0 -1.383096 0.000685 1.696871 17 6 0 -0.521755 -1.360328 -0.938333 18 1 0 -1.064640 -1.132310 -1.854546 19 1 0 -0.625879 -2.410650 -0.685035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373128 0.000000 3 C 2.433560 1.431260 0.000000 4 C 2.820486 2.463031 1.425324 0.000000 5 C 2.430269 2.819018 2.463033 1.431265 0.000000 6 C 1.426291 2.430275 2.820491 2.433566 1.373128 7 H 1.089246 2.146787 3.429757 3.909363 3.401520 8 H 2.147022 1.088876 2.174514 3.442417 3.907819 9 H 3.425820 3.907819 3.442418 2.174517 1.088876 10 H 2.169960 3.401524 3.909368 3.429764 2.146790 11 C 4.227596 3.734670 2.432367 1.427939 2.505777 12 H 4.932285 4.240628 2.833745 2.191710 3.406118 13 H 4.840316 4.583236 3.400208 2.165573 2.723038 14 S 4.677515 3.845098 2.712380 2.712379 3.845002 15 O 6.043996 5.104349 3.880904 3.881073 5.104529 16 O 4.525047 3.942342 3.229961 3.229837 3.941993 17 C 3.740634 2.505773 1.427946 2.432377 3.734651 18 H 4.593347 3.406073 2.191723 2.833840 4.240739 19 H 4.068373 2.723013 2.165569 3.400201 4.583172 6 7 8 9 10 6 C 0.000000 7 H 2.169959 0.000000 8 H 3.425823 2.492959 0.000000 9 H 2.147021 4.307437 4.996562 0.000000 10 H 1.089245 2.469531 4.307438 2.492964 0.000000 11 C 3.740654 5.314715 4.594738 2.742071 4.639834 12 H 4.593350 6.014049 4.964542 3.651871 5.529805 13 H 4.068436 5.904470 5.518254 2.522204 4.791293 14 S 4.677460 5.642912 4.351825 4.351656 5.642812 15 O 6.044060 7.015849 5.493339 5.493617 7.015927 16 O 4.524865 5.355346 4.437053 4.436478 5.355047 17 C 4.227572 4.639814 2.742082 4.594712 5.314681 18 H 4.932359 5.529776 3.651763 4.964683 6.014134 19 H 4.840235 4.791229 2.522221 5.518178 5.904365 11 12 13 14 15 11 C 0.000000 12 H 1.089105 0.000000 13 H 1.085434 1.787312 0.000000 14 S 2.195869 2.520961 2.825080 0.000000 15 O 2.983382 2.840548 3.468224 1.435653 0.000000 16 O 3.088393 3.741311 3.472797 1.437008 2.531647 17 C 2.720373 2.710098 3.780665 2.195736 2.982871 18 H 2.710142 2.263878 3.756198 2.520851 2.840064 19 H 3.780681 3.756175 4.821145 2.824953 3.467516 16 17 18 19 16 O 0.000000 17 C 3.088457 0.000000 18 H 3.741344 1.089111 0.000000 19 H 3.472952 1.085439 1.787295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0967169 0.7112350 0.6628899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3430536124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112624413385E-01 A.U. after 17 cycles NFock= 16 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.93D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001873254 0.003926991 -0.000336350 2 6 -0.003190062 0.001029170 -0.004294737 3 6 0.005340327 0.003376023 0.005958139 4 6 0.005336745 -0.003373612 0.005959432 5 6 -0.003190413 -0.001031089 -0.004299020 6 6 0.001872156 -0.003927804 -0.000337841 7 1 -0.000156048 -0.000101283 0.000056786 8 1 -0.000120235 0.000112999 -0.000077234 9 1 -0.000119936 -0.000113087 -0.000078070 10 1 -0.000156072 0.000101399 0.000056270 11 6 -0.026618629 -0.018146031 0.023599987 12 1 0.002144280 0.001453462 -0.001321789 13 1 -0.001728619 -0.001461166 0.002256813 14 16 0.039809519 -0.000023469 -0.043627578 15 8 0.006725214 0.000014134 0.003124206 16 8 -0.001630204 -0.000003947 -0.011162120 17 6 -0.026608162 0.018159263 0.023588793 18 1 0.002144772 -0.001454252 -0.001321383 19 1 -0.001727887 0.001462301 0.002255697 ------------------------------------------------------------------- Cartesian Forces: Max 0.043627578 RMS 0.011196141 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 = 0.000005489 at pt 28 Maximum DWI gradient std dev = 0.004720645 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.46600 # 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 2.901619 -0.711207 0.425497 2 6 0 1.833981 -1.409111 -0.092320 3 6 0 0.720467 -0.711257 -0.647201 4 6 0 0.720531 0.710982 -0.647472 5 6 0 1.834027 1.408945 -0.092682 6 6 0 2.901624 0.711144 0.425358 7 1 0 3.757345 -1.235391 0.848989 8 1 0 1.821329 -2.497741 -0.083937 9 1 0 1.821392 2.497578 -0.084550 10 1 0 3.757328 1.235406 0.848796 11 6 0 -0.535081 1.350734 -0.926851 12 1 0 -1.052201 1.140221 -1.863182 13 1 0 -0.636300 2.401588 -0.672391 14 16 0 -1.712788 0.000152 0.291599 15 8 0 -3.066659 -0.000334 -0.190321 16 8 0 -1.383661 0.000683 1.692444 17 6 0 -0.535250 -1.351010 -0.926135 18 1 0 -1.052406 -1.140968 -1.862559 19 1 0 -0.636532 -2.401737 -0.671154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376610 0.000000 3 C 2.430659 1.426466 0.000000 4 C 2.816209 2.458203 1.422240 0.000000 5 C 2.429672 2.818056 2.458203 1.426470 0.000000 6 C 1.422351 2.429677 2.816212 2.430665 1.376610 7 H 1.089211 2.148388 3.425774 3.905126 3.402706 8 H 2.149012 1.088736 2.172714 3.438784 3.906717 9 H 3.423936 3.906716 3.438784 2.172717 1.088737 10 H 2.168115 3.402709 3.905128 3.425781 2.148391 11 C 4.229817 3.731707 2.430311 1.436626 2.512349 12 H 4.929354 4.238525 2.837065 2.191980 3.396645 13 H 4.838566 4.578230 3.395771 2.167892 2.724687 14 S 4.670836 3.835751 2.703364 2.703363 3.835657 15 O 6.041930 5.100051 3.880267 3.880433 5.100228 16 O 4.524994 3.940320 3.226167 3.226042 3.939973 17 C 3.748110 2.512345 1.436633 2.430319 3.731685 18 H 4.588486 3.396597 2.191991 2.837157 4.238633 19 H 4.071737 2.724663 2.167889 3.395762 4.578164 6 7 8 9 10 6 C 0.000000 7 H 2.168114 0.000000 8 H 3.423940 2.492397 0.000000 9 H 2.149012 4.307489 4.995319 0.000000 10 H 1.089211 2.470796 4.307490 2.492400 0.000000 11 C 3.748131 5.316632 4.590635 2.752760 4.646612 12 H 4.588492 6.010918 4.965648 3.641907 5.522269 13 H 4.071801 5.903078 5.512680 2.528838 4.793533 14 S 4.670781 5.635566 4.344016 4.343852 5.635467 15 O 6.041992 7.012315 5.490062 5.490337 7.012390 16 O 4.524813 5.354366 4.435044 4.434473 5.354069 17 C 4.229789 4.646591 2.752772 4.590606 5.316593 18 H 4.929425 5.522238 3.641796 4.965787 6.011001 19 H 4.838482 4.793470 2.528857 5.512602 5.902970 11 12 13 14 15 11 C 0.000000 12 H 1.090158 0.000000 13 H 1.085951 1.783816 0.000000 14 S 2.166953 2.525711 2.802677 0.000000 15 O 2.962557 2.856111 3.450836 1.437085 0.000000 16 O 3.066501 3.748451 3.451860 1.438989 2.525329 17 C 2.701744 2.711371 3.762524 2.166820 2.962056 18 H 2.711411 2.281189 3.760232 2.525601 2.855633 19 H 3.762540 3.760210 4.803325 2.802551 3.450138 16 17 18 19 16 O 0.000000 17 C 3.066567 0.000000 18 H 3.748486 1.090164 0.000000 19 H 3.452017 1.085956 1.783799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1126102 0.7129594 0.6642162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6299376219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000000 0.000000 0.000116 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166639045670E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.13D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.02D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022209 0.004039660 -0.000538190 2 6 -0.003234276 0.000914031 -0.004667741 3 6 0.004771685 0.002640622 0.006784015 4 6 0.004768165 -0.002637869 0.006785470 5 6 -0.003234493 -0.000915927 -0.004671954 6 6 0.002021287 -0.004040459 -0.000539630 7 1 -0.000171056 -0.000117680 0.000063513 8 1 -0.000109536 0.000102081 -0.000081217 9 1 -0.000109206 -0.000102154 -0.000082102 10 1 -0.000171049 0.000117790 0.000062957 11 6 -0.028532577 -0.020117806 0.026145975 12 1 0.002184076 0.001571206 -0.001114503 13 1 -0.001949568 -0.001619099 0.002519449 14 16 0.043537995 -0.000024481 -0.048275534 15 8 0.007919777 0.000015083 0.003148786 16 8 -0.001428312 -0.000004681 -0.013076936 17 6 -0.028520888 0.020131334 0.026133356 18 1 0.002184484 -0.001571947 -0.001113982 19 1 -0.001948716 0.001620297 0.002518266 ------------------------------------------------------------------- Cartesian Forces: Max 0.048275534 RMS 0.012267232 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 = 0.000005002 at pt 29 Maximum DWI gradient std dev = 0.003805492 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.71035 # 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 2.902558 -0.709371 0.425200 2 6 0 1.832512 -1.408733 -0.094500 3 6 0 0.722488 -0.710192 -0.643942 4 6 0 0.722550 0.709918 -0.644212 5 6 0 1.832558 1.408566 -0.094863 6 6 0 2.902563 0.709307 0.425059 7 1 0 3.756398 -1.236058 0.849330 8 1 0 1.820792 -2.497240 -0.084394 9 1 0 1.820858 2.497076 -0.085011 10 1 0 3.756381 1.236073 0.849134 11 6 0 -0.548318 1.341279 -0.914458 12 1 0 -1.040851 1.148787 -1.869154 13 1 0 -0.647344 2.392520 -0.658112 14 16 0 -1.705123 0.000147 0.283052 15 8 0 -3.063775 -0.000329 -0.189266 16 8 0 -1.384096 0.000682 1.687682 17 6 0 -0.548481 -1.341549 -0.913748 18 1 0 -1.041053 -1.149537 -1.868529 19 1 0 -0.647571 -2.392663 -0.656882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379924 0.000000 3 C 2.428120 1.421971 0.000000 4 C 2.812554 2.454156 1.420110 0.000000 5 C 2.429202 2.817299 2.454155 1.421975 0.000000 6 C 1.418679 2.429207 2.812555 2.428127 1.379924 7 H 1.089187 2.149877 3.422135 3.901503 3.403924 8 H 2.150901 1.088617 2.170923 3.435898 3.905838 9 H 3.422235 3.905838 3.435896 2.170926 1.088617 10 H 2.166446 3.403927 3.901504 3.422142 2.149879 11 C 4.231831 3.728706 2.428303 1.444560 2.518895 12 H 4.926183 4.236333 2.840125 2.191499 3.387045 13 H 4.837055 4.573497 3.391675 2.169781 2.726780 14 S 4.664155 3.826533 2.693918 2.693917 3.826441 15 O 6.039655 5.095705 3.878972 3.879134 5.095879 16 O 4.524758 3.938171 3.221724 3.221599 3.937825 17 C 3.755276 2.518891 1.444566 2.428309 3.728680 18 H 4.583340 3.386996 2.191510 2.840214 4.236440 19 H 4.075265 2.726757 2.169778 3.391666 4.573428 6 7 8 9 10 6 C 0.000000 7 H 2.166446 0.000000 8 H 3.422238 2.491785 0.000000 9 H 2.150901 4.307621 4.994315 0.000000 10 H 1.089187 2.472131 4.307622 2.491788 0.000000 11 C 3.755299 5.318289 4.586492 2.763483 4.653145 12 H 4.583347 6.007599 4.966677 3.631862 5.514540 13 H 4.075328 5.901856 5.507322 2.536020 4.796036 14 S 4.664101 5.628240 4.336362 4.336203 5.628143 15 O 6.039716 7.008600 5.486762 5.487033 7.008673 16 O 4.524578 5.353227 4.432964 4.432397 5.352930 17 C 4.231799 4.653124 2.763495 4.586460 5.318245 18 H 4.926251 5.514507 3.631749 4.966815 6.007679 19 H 4.836968 4.795973 2.536039 5.507242 5.901746 11 12 13 14 15 11 C 0.000000 12 H 1.091369 0.000000 13 H 1.086567 1.779984 0.000000 14 S 2.137957 2.528363 2.779952 0.000000 15 O 2.941656 2.869619 3.432883 1.438409 0.000000 16 O 3.044151 3.753271 3.430225 1.440848 2.518781 17 C 2.682828 2.712380 3.744115 2.137826 2.941165 18 H 2.712417 2.298324 3.763812 2.528253 2.869148 19 H 3.744131 3.763793 4.785183 2.779826 3.432196 16 17 18 19 16 O 0.000000 17 C 3.044220 0.000000 18 H 3.753307 1.091376 0.000000 19 H 3.430385 1.086572 1.779966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1288786 0.7147548 0.6655488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9300737970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000024 0.000000 0.000169 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224362133011E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.15D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002067633 0.003917585 -0.000785958 2 6 -0.003111423 0.000717918 -0.004834269 3 6 0.003823709 0.001835106 0.007444755 4 6 0.003820231 -0.001832038 0.007446158 5 6 -0.003111531 -0.000719742 -0.004838429 6 6 0.002066869 -0.003918383 -0.000787428 7 1 -0.000177036 -0.000128816 0.000061691 8 1 -0.000090706 0.000083282 -0.000087965 9 1 -0.000090358 -0.000083346 -0.000088877 10 1 -0.000177001 0.000128920 0.000061106 11 6 -0.029306015 -0.021348877 0.027884804 12 1 0.002089655 0.001616123 -0.000804527 13 1 -0.002120799 -0.001725990 0.002729345 14 16 0.045789509 -0.000024672 -0.051434617 15 8 0.008934443 0.000015776 0.002994443 16 8 -0.001084175 -0.000005351 -0.014755348 17 6 -0.029293184 0.021362037 0.027870979 18 1 0.002090000 -0.001616733 -0.000803948 19 1 -0.002119821 0.001727201 0.002728087 ------------------------------------------------------------------- Cartesian Forces: Max 0.051434617 RMS 0.012932351 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 = 0.000004368 at pt 67 Maximum DWI gradient std dev = 0.003182027 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.95470 # 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 2.903466 -0.707691 0.424794 2 6 0 1.831174 -1.408466 -0.096643 3 6 0 0.723966 -0.709517 -0.640532 4 6 0 0.724026 0.709244 -0.640801 5 6 0 1.831220 1.408298 -0.097008 6 6 0 2.903470 0.707627 0.424653 7 1 0 3.755472 -1.236747 0.849628 8 1 0 1.820382 -2.496864 -0.084882 9 1 0 1.820449 2.496700 -0.085504 10 1 0 3.755456 1.236763 0.849429 11 6 0 -0.561249 1.331744 -0.901872 12 1 0 -1.030594 1.157182 -1.873076 13 1 0 -0.658784 2.383315 -0.643338 14 16 0 -1.697448 0.000143 0.274376 15 8 0 -3.060684 -0.000324 -0.188324 16 8 0 -1.384382 0.000680 1.682565 17 6 0 -0.561407 -1.332008 -0.901168 18 1 0 -1.030795 -1.157936 -1.872447 19 1 0 -0.659005 -2.383451 -0.642114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.425931 1.417834 0.000000 4 C 2.809476 2.450833 1.418761 0.000000 5 C 2.428868 2.816764 2.450830 1.417838 0.000000 6 C 1.415318 2.428871 2.809475 2.425937 1.383037 7 H 1.089174 2.151242 3.418856 3.898452 3.405162 8 H 2.152668 1.088516 2.169213 3.433682 3.905196 9 H 3.420738 3.905196 3.433680 2.169216 1.088516 10 H 2.164971 3.405164 3.898450 3.418863 2.151244 11 C 4.233626 3.725698 2.426277 1.451756 2.525386 12 H 4.922884 4.234145 2.842923 2.190397 3.377492 13 H 4.835788 4.569066 3.387862 2.171332 2.729332 14 S 4.657474 3.817461 2.684012 2.684011 3.817371 15 O 6.037165 5.091320 3.876986 3.877145 5.091490 16 O 4.524314 3.935870 3.216565 3.216439 3.935526 17 C 3.762086 2.525381 1.451761 2.426281 3.725670 18 H 4.578039 3.377441 2.190407 2.843011 4.234250 19 H 4.078929 2.729309 2.171329 3.387852 4.568996 6 7 8 9 10 6 C 0.000000 7 H 2.164971 0.000000 8 H 3.420741 2.491140 0.000000 9 H 2.152668 4.307831 4.993564 0.000000 10 H 1.089173 2.473509 4.307832 2.491143 0.000000 11 C 3.762110 5.319679 4.582344 2.774179 4.659401 12 H 4.578048 6.004202 4.967671 3.621901 5.506781 13 H 4.078993 5.900801 5.502207 2.543743 4.798796 14 S 4.657421 5.620957 4.328885 4.328731 5.620861 15 O 6.037223 7.004718 5.483449 5.483718 7.004789 16 O 4.524134 5.351926 4.430813 4.430251 5.351630 17 C 4.233590 4.659379 2.774190 4.582309 5.319631 18 H 4.922950 5.506747 3.621785 4.967808 6.004280 19 H 4.835699 4.798733 2.543763 5.502125 5.900687 11 12 13 14 15 11 C 0.000000 12 H 1.092700 0.000000 13 H 1.087269 1.775922 0.000000 14 S 2.108949 2.528830 2.756906 0.000000 15 O 2.920741 2.880881 3.414366 1.439619 0.000000 16 O 3.021356 3.755695 3.407824 1.442569 2.512014 17 C 2.663752 2.713082 3.725532 2.108821 2.920260 18 H 2.713115 2.315119 3.766903 2.528720 2.880415 19 H 3.725547 3.766886 4.766766 2.756781 3.413690 16 17 18 19 16 O 0.000000 17 C 3.021427 0.000000 18 H 3.755732 1.092707 0.000000 19 H 3.407988 1.087275 1.775904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1455299 0.7166262 0.6668875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2438863160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284058581427E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.55D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002028461 0.003633121 -0.001067264 2 6 -0.002887781 0.000475339 -0.004835886 3 6 0.002684134 0.001103718 0.007974818 4 6 0.002680672 -0.001100375 0.007976086 5 6 -0.002887809 -0.000477052 -0.004840009 6 6 0.002027846 -0.003633919 -0.001068822 7 1 -0.000175119 -0.000134341 0.000051095 8 1 -0.000067576 0.000060069 -0.000098635 9 1 -0.000067218 -0.000060124 -0.000099554 10 1 -0.000175063 0.000134437 0.000050492 11 6 -0.029170711 -0.021867005 0.028900851 12 1 0.001896117 0.001607935 -0.000448719 13 1 -0.002237877 -0.001782140 0.002889006 14 16 0.046733189 -0.000024170 -0.053230387 15 8 0.009739512 0.000016244 0.002678429 16 8 -0.000623571 -0.000005943 -0.016157115 17 6 -0.029156864 0.021879266 0.028886078 18 1 0.001896431 -0.001608386 -0.000448136 19 1 -0.002236773 0.001783325 0.002887671 ------------------------------------------------------------------- Cartesian Forces: Max 0.053230387 RMS 0.013244909 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 = 0.000003774 at pt 67 Maximum DWI gradient std dev = 0.002679337 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.19905 # 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 2.904333 -0.706175 0.424264 2 6 0 1.829959 -1.408312 -0.098738 3 6 0 0.724911 -0.709147 -0.636944 4 6 0 0.724969 0.708876 -0.637213 5 6 0 1.830005 1.408143 -0.099105 6 6 0 2.904337 0.706110 0.424122 7 1 0 3.754582 -1.237444 0.849846 8 1 0 1.820098 -2.496616 -0.085433 9 1 0 1.820167 2.496452 -0.086060 10 1 0 3.754565 1.237461 0.849643 11 6 0 -0.573849 1.322205 -0.889095 12 1 0 -1.021571 1.165389 -1.875015 13 1 0 -0.670591 2.374017 -0.627985 14 16 0 -1.689780 0.000139 0.265582 15 8 0 -3.057391 -0.000318 -0.187518 16 8 0 -1.384499 0.000678 1.677080 17 6 0 -0.574000 -1.322465 -0.888398 18 1 0 -1.021770 -1.166145 -1.874383 19 1 0 -0.670806 -2.374148 -0.626768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385932 0.000000 3 C 2.424057 1.414082 0.000000 4 C 2.806907 2.448151 1.418023 0.000000 5 C 2.428670 2.816455 2.448147 1.414086 0.000000 6 C 1.412285 2.428673 2.806905 2.424064 1.385932 7 H 1.089169 2.152482 3.415926 3.895903 3.406411 8 H 2.154307 1.088431 2.167636 3.432047 3.904796 9 H 3.419454 3.904796 3.432043 2.167638 1.088431 10 H 2.163692 3.406413 3.895899 3.415933 2.152484 11 C 4.235208 3.722724 2.424200 1.458268 2.531794 12 H 4.919569 4.232058 2.845506 2.188826 3.368126 13 H 4.834759 4.564960 3.384288 2.172641 2.732326 14 S 4.650799 3.808546 2.673643 2.673641 3.808459 15 O 6.034456 5.086896 3.874303 3.874459 5.087064 16 O 4.523635 3.933385 3.210633 3.210506 3.933043 17 C 3.768514 2.531788 1.458272 2.424203 3.722693 18 H 4.572706 3.368073 2.188835 2.845592 4.232162 19 H 4.082698 2.732303 2.172638 3.384277 4.564889 6 7 8 9 10 6 C 0.000000 7 H 2.163691 0.000000 8 H 3.419456 2.490480 0.000000 9 H 2.154306 4.308116 4.993068 0.000000 10 H 1.089169 2.474905 4.308116 2.490481 0.000000 11 C 3.768540 5.320811 4.578236 2.784786 4.665357 12 H 4.572715 6.000842 4.968699 3.612141 5.499130 13 H 4.082763 5.899897 5.497360 2.551969 4.801786 14 S 4.650747 5.613738 4.321602 4.321453 5.613643 15 O 6.034513 7.000684 5.480129 5.480394 7.000753 16 O 4.523456 5.350459 4.428585 4.428028 5.350165 17 C 4.235169 4.665334 2.784796 4.578199 5.320760 18 H 4.919633 5.499095 3.612023 4.968835 6.000918 19 H 4.834667 4.801723 2.551988 5.497276 5.899781 11 12 13 14 15 11 C 0.000000 12 H 1.094113 0.000000 13 H 1.088047 1.771737 0.000000 14 S 2.080009 2.527145 2.733588 0.000000 15 O 2.899873 2.889824 3.395334 1.440715 0.000000 16 O 2.998140 3.755748 3.384631 1.444134 2.505053 17 C 2.644670 2.713512 3.706902 2.079884 2.899402 18 H 2.713542 2.331534 3.769560 2.527035 2.889363 19 H 3.706918 3.769546 4.748165 2.733466 3.394671 16 17 18 19 16 O 0.000000 17 C 2.998215 0.000000 18 H 3.755787 1.094121 0.000000 19 H 3.384800 1.088053 1.771719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625557 0.7185760 0.6682305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5712310703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000082 0.000000 0.000275 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344268423236E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.94D-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 0.001923291 0.003249486 -0.001370920 2 6 -0.002616217 0.000216126 -0.004711586 3 6 0.001493478 0.000512727 0.008402063 4 6 0.001489988 -0.000509159 0.008403191 5 6 -0.002616195 -0.000217686 -0.004715684 6 6 0.001922810 -0.003250282 -0.001372614 7 1 -0.000166652 -0.000134409 0.000031921 8 1 -0.000043336 0.000035294 -0.000113670 9 1 -0.000042981 -0.000035344 -0.000114582 10 1 -0.000166576 0.000134499 0.000031308 11 6 -0.028321651 -0.021714090 0.029271839 12 1 0.001638680 0.001566583 -0.000090237 13 1 -0.002298841 -0.001789369 0.003001383 14 16 0.046522344 -0.000023106 -0.053782554 15 8 0.010317258 0.000016506 0.002216331 16 8 -0.000069814 -0.000006431 -0.017252874 17 6 -0.028306964 0.021725035 0.029256399 18 1 0.001638996 -0.001566874 -0.000089699 19 1 -0.002297618 0.001790495 0.002999986 ------------------------------------------------------------------- Cartesian Forces: Max 0.053782554 RMS 0.013250396 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 = 0.000003290 at pt 67 Maximum DWI gradient std dev = 0.002291124 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.44340 # 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 2.905153 -0.704825 0.423589 2 6 0 1.828855 -1.408270 -0.100781 3 6 0 0.725341 -0.709006 -0.633143 4 6 0 0.725398 0.708736 -0.633411 5 6 0 1.828901 1.408101 -0.101150 6 6 0 2.905157 0.704759 0.423447 7 1 0 3.753739 -1.238138 0.849943 8 1 0 1.819934 -2.496494 -0.086081 9 1 0 1.820005 2.496329 -0.086713 10 1 0 3.753723 1.238155 0.849737 11 6 0 -0.586098 1.312751 -0.876129 12 1 0 -1.013857 1.173447 -1.875084 13 1 0 -0.682717 2.364686 -0.611970 14 16 0 -1.682138 0.000136 0.256682 15 8 0 -3.053904 -0.000313 -0.186877 16 8 0 -1.384421 0.000676 1.671217 17 6 0 -0.586243 -1.313007 -0.875440 18 1 0 -1.014054 -1.174204 -1.874450 19 1 0 -0.682926 -2.364810 -0.610761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388603 0.000000 3 C 2.422454 1.410717 0.000000 4 C 2.804771 2.446023 1.417742 0.000000 5 C 2.428606 2.816371 2.446018 1.410721 0.000000 6 C 1.409584 2.428608 2.804766 2.422461 1.388603 7 H 1.089173 2.153602 3.413315 3.893778 3.407662 8 H 2.155816 1.088360 2.166224 3.430901 3.904635 9 H 3.418383 3.904635 3.430896 2.166225 1.088360 10 H 2.162601 3.407663 3.893773 3.413322 2.153604 11 C 4.236592 3.719828 2.422068 1.464161 2.538091 12 H 4.916344 4.230180 2.847956 2.186942 3.359044 13 H 4.833952 4.561196 3.380925 2.173802 2.735730 14 S 4.644143 3.799797 2.662823 2.662820 3.799711 15 O 6.031531 5.082429 3.870929 3.871080 5.082594 16 O 4.522693 3.930680 3.203875 3.203747 3.930339 17 C 3.774547 2.538083 1.464164 2.422070 3.719795 18 H 4.567438 3.358991 2.186949 2.848040 4.230282 19 H 4.086532 2.735707 2.173800 3.380914 4.561123 6 7 8 9 10 6 C 0.000000 7 H 2.162600 0.000000 8 H 3.418384 2.489820 0.000000 9 H 2.155816 4.308468 4.992823 0.000000 10 H 1.089173 2.476293 4.308468 2.489821 0.000000 11 C 3.774575 5.321705 4.574223 2.795240 4.670999 12 H 4.567448 5.997623 4.969846 3.602647 5.491690 13 H 4.086598 5.899125 5.492803 2.560633 4.804962 14 S 4.644091 5.606607 4.314528 4.314384 5.606514 15 O 6.031586 6.996514 5.476803 5.477065 6.996582 16 O 4.522515 5.348816 4.426267 4.425714 5.348524 17 C 4.236550 4.670973 2.795248 4.574184 5.321650 18 H 4.916406 5.491653 3.602527 4.969980 5.997697 19 H 4.833858 4.804898 2.560651 5.492719 5.899005 11 12 13 14 15 11 C 0.000000 12 H 1.095579 0.000000 13 H 1.088890 1.767529 0.000000 14 S 2.051226 2.523427 2.710073 0.000000 15 O 2.879110 2.896471 3.375863 1.441695 0.000000 16 O 2.974531 3.753526 3.360636 1.445526 2.497937 17 C 2.625758 2.713778 3.688380 2.051104 2.878651 18 H 2.713805 2.347651 3.771920 2.523318 2.896016 19 H 3.688395 3.771908 4.729496 2.709955 3.375213 16 17 18 19 16 O 0.000000 17 C 2.974611 0.000000 18 H 3.753567 1.095587 0.000000 19 H 3.360810 1.088896 1.767512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1799358 0.7206063 0.6695753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9116197007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000112 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403743023163E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.55D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.84D-09 Max=7.22D-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 0.001768641 0.002816065 -0.001687181 2 6 -0.002333992 -0.000036622 -0.004492912 3 6 0.000346131 0.000076329 0.008744050 4 6 0.000342586 -0.000072596 0.008745067 5 6 -0.002333959 0.000035235 -0.004496994 6 6 0.001768280 -0.002816849 -0.001689033 7 1 -0.000152826 -0.000129506 0.000004485 8 1 -0.000020309 0.000011067 -0.000132956 9 1 -0.000019961 -0.000011112 -0.000133847 10 1 -0.000152737 0.000129589 0.000003867 11 6 -0.026906051 -0.020934926 0.029059697 12 1 0.001348602 0.001509426 0.000241250 13 1 -0.002303568 -0.001750269 0.003069401 14 16 0.045280405 -0.000021583 -0.053191857 15 8 0.010656973 0.000016587 0.001622661 16 8 0.000555794 -0.000006821 -0.018019258 17 6 -0.026890719 0.020944256 0.029043885 18 1 0.001348951 -0.001509586 0.000241716 19 1 -0.002302240 0.001751315 0.003067958 ------------------------------------------------------------------- Cartesian Forces: Max 0.053191857 RMS 0.012983929 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= -0.0001128604 Current lowest Hessian eigenvalue = 0.0003984761 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002928 at pt 67 Maximum DWI gradient std dev = 0.001999526 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.68775 # 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 2.905919 -0.703635 0.422747 2 6 0 1.827844 -1.408338 -0.102771 3 6 0 0.725277 -0.709031 -0.629084 4 6 0 0.725333 0.708763 -0.629352 5 6 0 1.827890 1.408169 -0.103142 6 6 0 2.905923 0.703569 0.422604 7 1 0 3.752956 -1.238815 0.849873 8 1 0 1.819882 -2.496494 -0.086866 9 1 0 1.819955 2.496329 -0.087503 10 1 0 3.752941 1.238832 0.849664 11 6 0 -0.597981 1.303484 -0.862976 12 1 0 -1.007477 1.181451 -1.873414 13 1 0 -0.695103 2.355388 -0.595195 14 16 0 -1.674548 0.000132 0.247692 15 8 0 -3.050231 -0.000307 -0.186440 16 8 0 -1.384116 0.000673 1.664964 17 6 0 -0.598119 -1.303735 -0.862293 18 1 0 -1.007672 -1.182209 -1.872777 19 1 0 -0.695304 -2.355507 -0.593994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391051 0.000000 3 C 2.421070 1.407725 0.000000 4 C 2.802988 2.444369 1.417794 0.000000 5 C 2.428667 2.816507 2.444362 1.407728 0.000000 6 C 1.407204 2.428668 2.802981 2.421077 1.391052 7 H 1.089186 2.154606 3.410986 3.892001 3.408906 8 H 2.157203 1.088301 2.164991 3.430161 3.904705 9 H 3.417519 3.904705 3.430154 2.164992 1.088301 10 H 2.161685 3.408906 3.891993 3.410993 2.154608 11 C 4.237798 3.717058 2.419904 1.469501 2.544240 12 H 4.913306 4.228620 2.850388 2.184892 3.350309 13 H 4.833341 4.557782 3.377764 2.174897 2.739495 14 S 4.637522 3.791222 2.651567 2.651564 3.791137 15 O 6.028392 5.077910 3.866870 3.867019 5.078072 16 O 4.521455 3.927708 3.196228 3.196099 3.927369 17 C 3.780176 2.544231 1.469503 2.419904 3.717022 18 H 4.562309 3.350255 2.184899 2.850471 4.228720 19 H 4.090386 2.739472 2.174895 3.377752 4.557708 6 7 8 9 10 6 C 0.000000 7 H 2.161685 0.000000 8 H 3.417521 2.489179 0.000000 9 H 2.157202 4.308882 4.992823 0.000000 10 H 1.089186 2.477647 4.308882 2.489179 0.000000 11 C 3.780206 5.322386 4.570366 2.805468 4.676306 12 H 4.562320 5.994639 4.971216 3.593432 5.484526 13 H 4.090453 5.898453 5.488561 2.569656 4.808265 14 S 4.637471 5.599591 4.307681 4.307540 5.599499 15 O 6.028445 6.992225 5.473469 5.473728 6.992291 16 O 4.521279 5.346982 4.423840 4.423291 5.346692 17 C 4.237752 4.676279 2.805475 4.570325 5.322327 18 H 4.913365 5.484488 3.593311 4.971350 5.994711 19 H 4.833245 4.808199 2.569673 5.488476 5.898331 11 12 13 14 15 11 C 0.000000 12 H 1.097071 0.000000 13 H 1.089789 1.763391 0.000000 14 S 2.022697 2.517854 2.686447 0.000000 15 O 2.858514 2.900910 3.356040 1.442559 0.000000 16 O 2.950560 3.749161 3.335826 1.446724 2.490710 17 C 2.607220 2.714054 3.670140 2.022582 2.858069 18 H 2.714077 2.363659 3.774189 2.517746 2.900461 19 H 3.670155 3.774180 4.710894 2.686334 3.355405 16 17 18 19 16 O 0.000000 17 C 2.950644 0.000000 18 H 3.749204 1.097078 0.000000 19 H 3.336006 1.089795 1.763374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1976403 0.7227194 0.6709182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2643258116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461388121141E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001579145 0.002369416 -0.002007387 2 6 -0.002065079 -0.000266381 -0.004203548 3 6 -0.000698500 -0.000219075 0.009008764 4 6 -0.000702128 0.000222903 0.009009711 5 6 -0.002065075 0.000265181 -0.004207606 6 6 0.001578889 -0.002370171 -0.002009418 7 1 -0.000134598 -0.000120268 -0.000030887 8 1 0.000000045 -0.000011192 -0.000155923 9 1 0.000000379 0.000011153 -0.000156784 10 1 -0.000134502 0.000120344 -0.000031505 11 6 -0.025031478 -0.019574085 0.028311828 12 1 0.001052020 0.001450472 0.000526842 13 1 -0.002253090 -0.001667886 0.003095539 14 16 0.043104295 -0.000019704 -0.051542642 15 8 0.010751725 0.000016501 0.000911640 16 8 0.001232926 -0.000007094 -0.018435881 17 6 -0.025015722 0.019581583 0.028295963 18 1 0.001052424 -0.001450535 0.000527222 19 1 -0.002251676 0.001668836 0.003094072 ------------------------------------------------------------------- Cartesian Forces: Max 0.051542642 RMS 0.012472656 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 = 0.000002666 at pt 67 Maximum DWI gradient std dev = 0.001790066 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.93210 # 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 2.906628 -0.702597 0.421709 2 6 0 1.826906 -1.408513 -0.104710 3 6 0 0.724737 -0.709173 -0.624710 4 6 0 0.724791 0.708907 -0.624977 5 6 0 1.826952 1.408343 -0.105083 6 6 0 2.906632 0.702532 0.421564 7 1 0 3.752249 -1.239463 0.849574 8 1 0 1.819934 -2.496612 -0.087831 9 1 0 1.820009 2.496447 -0.088472 10 1 0 3.752235 1.239481 0.849361 11 6 0 -0.609479 1.294523 -0.849631 12 1 0 -1.002410 1.189558 -1.870136 13 1 0 -0.707680 2.346200 -0.577530 14 16 0 -1.667039 0.000129 0.238628 15 8 0 -3.046381 -0.000301 -0.186256 16 8 0 -1.383545 0.000671 1.658307 17 6 0 -0.609609 -1.294771 -0.848956 18 1 0 -1.002602 -1.190316 -1.869497 19 1 0 -0.707873 -2.346314 -0.576337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393282 0.000000 3 C 2.419852 1.405081 0.000000 4 C 2.801484 2.443114 1.418080 0.000000 5 C 2.428843 2.816856 2.443105 1.405084 0.000000 6 C 1.405129 2.428844 2.801475 2.419860 1.393282 7 H 1.089206 2.155501 3.408893 3.890496 3.410135 8 H 2.158477 1.088252 2.163939 3.429755 3.904999 9 H 3.416856 3.905000 3.429747 2.163940 1.088252 10 H 2.160927 3.410134 3.890486 3.408900 2.155503 11 C 4.238845 3.714470 2.417751 1.474344 2.550197 12 H 4.910537 4.227497 2.852946 2.182811 3.341940 13 H 4.832894 4.554729 3.374811 2.175995 2.743564 14 S 4.630958 3.782830 2.639896 2.639892 3.782747 15 O 6.025045 5.073326 3.862133 3.862278 5.073485 16 O 4.519884 3.924414 3.187616 3.187486 3.924077 17 C 3.785390 2.550185 1.474344 2.417750 3.714432 18 H 4.557365 3.341886 2.182818 2.853027 4.227596 19 H 4.094205 2.743539 2.175992 3.374799 4.554654 6 7 8 9 10 6 C 0.000000 7 H 2.160927 0.000000 8 H 3.416857 2.488573 0.000000 9 H 2.158476 4.309351 4.993059 0.000000 10 H 1.089206 2.478944 4.309351 2.488572 0.000000 11 C 3.785423 5.322881 4.566738 2.815385 4.681255 12 H 4.557377 5.991974 4.972935 3.584457 5.477664 13 H 4.094275 5.897845 5.484658 2.578946 4.811620 14 S 4.630907 5.592721 4.301078 4.300942 5.592630 15 O 6.025096 6.987836 5.470126 5.470381 6.987900 16 O 4.519708 5.344939 4.421278 4.420734 5.344650 17 C 4.238796 4.681226 2.815388 4.566696 5.322818 18 H 4.910595 5.477625 3.584334 4.973068 5.992043 19 H 4.832795 4.811552 2.578960 5.484572 5.897720 11 12 13 14 15 11 C 0.000000 12 H 1.098564 0.000000 13 H 1.090737 1.759409 0.000000 14 S 1.994542 2.510649 2.662806 0.000000 15 O 2.838156 2.903280 3.335969 1.443299 0.000000 16 O 2.926257 3.742809 3.310176 1.447707 2.483432 17 C 2.589295 2.714589 3.652392 1.994433 2.837725 18 H 2.714609 2.379874 3.776653 2.510543 2.902838 19 H 3.652406 3.776647 4.692515 2.662699 3.335350 16 17 18 19 16 O 0.000000 17 C 2.926348 0.000000 18 H 3.742856 1.098572 0.000000 19 H 3.310363 1.090743 1.759392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2156266 0.7249187 0.6722542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6283876600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516226444195E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.81D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.60D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368298 0.001935792 -0.002323510 2 6 -0.001823490 -0.000462297 -0.003860544 3 6 -0.001604675 -0.000398953 0.009196222 4 6 -0.001608392 0.000402805 0.009197145 5 6 -0.001823560 0.000461300 -0.003864576 6 6 0.001368118 -0.001936500 -0.002325728 7 1 -0.000112502 -0.000107489 -0.000073790 8 1 0.000016970 -0.000030381 -0.000181614 9 1 0.000017282 0.000030343 -0.000182438 10 1 -0.000112398 0.000107561 -0.000074405 11 6 -0.022778234 -0.017677737 0.027066125 12 1 0.000770042 0.001400267 0.000755577 13 1 -0.002149070 -0.001545614 0.003081508 14 16 0.040073598 -0.000017595 -0.048910943 15 8 0.010596433 0.000016268 0.000097983 16 8 0.001940978 -0.000007249 -0.018483484 17 6 -0.022762320 0.017683288 0.027050554 18 1 0.000770519 -0.001400271 0.000755868 19 1 -0.002147596 0.001546461 0.003080051 ------------------------------------------------------------------- Cartesian Forces: Max 0.048910943 RMS 0.011739372 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 = 0.000002480 at pt 29 Maximum DWI gradient std dev = 0.001654771 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.17645 # 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 2.907277 -0.701702 0.420435 2 6 0 1.826018 -1.408791 -0.106600 3 6 0 0.723728 -0.709397 -0.619946 4 6 0 0.723780 0.709133 -0.620213 5 6 0 1.826064 1.408621 -0.106975 6 6 0 2.907280 0.701636 0.420289 7 1 0 3.751638 -1.240071 0.848968 8 1 0 1.820082 -2.496845 -0.089028 9 1 0 1.820158 2.496679 -0.089674 10 1 0 3.751624 1.240089 0.848752 11 6 0 -0.620561 1.286017 -0.836089 12 1 0 -0.998598 1.197995 -1.865368 13 1 0 -0.720364 2.337217 -0.558802 14 16 0 -1.659651 0.000126 0.229509 15 8 0 -3.042363 -0.000295 -0.186391 16 8 0 -1.382657 0.000668 1.651226 17 6 0 -0.620683 -1.286263 -0.835422 18 1 0 -0.998788 -1.198754 -1.864728 19 1 0 -0.720548 -2.337327 -0.557618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395300 0.000000 3 C 2.418747 1.402754 0.000000 4 C 2.800190 2.442198 1.418529 0.000000 5 C 2.429125 2.817413 2.442188 1.402757 0.000000 6 C 1.403338 2.429124 2.800179 2.418755 1.395301 7 H 1.089233 2.156291 3.406987 3.889192 3.411339 8 H 2.159649 1.088212 2.163062 3.429625 3.905512 9 H 3.416384 3.905512 3.429617 2.163063 1.088212 10 H 2.160308 3.411337 3.889180 3.406994 2.156293 11 C 4.239755 3.712128 2.415680 1.478733 2.555897 12 H 4.908116 4.226944 2.855806 2.180822 3.333921 13 H 4.832568 4.552047 3.372091 2.177150 2.747860 14 S 4.624483 3.774640 2.627830 2.627825 3.774558 15 O 6.021497 5.068665 3.856714 3.856854 5.068820 16 O 4.517931 3.920730 3.177935 3.177804 3.920394 17 C 3.790170 2.555883 1.478731 2.415678 3.712089 18 H 4.552622 3.333865 2.180829 2.855887 4.227042 19 H 4.097922 2.747834 2.177148 3.372079 4.551970 6 7 8 9 10 6 C 0.000000 7 H 2.160308 0.000000 8 H 3.416385 2.488017 0.000000 9 H 2.159648 4.309868 4.993525 0.000000 10 H 1.089232 2.480160 4.309868 2.488015 0.000000 11 C 3.790205 5.323219 4.563429 2.824881 4.685808 12 H 4.552636 5.989702 4.975157 3.575620 5.471090 13 H 4.097993 5.897254 5.481123 2.588390 4.814932 14 S 4.624433 5.586042 4.294749 4.294617 5.585953 15 O 6.021547 6.983370 5.466774 5.467024 6.983433 16 O 4.517757 5.342662 4.418551 4.418013 5.342375 17 C 4.239702 4.685775 2.824880 4.563387 5.323153 18 H 4.908172 5.471051 3.575497 4.975289 5.989769 19 H 4.832466 4.814862 2.588401 5.481038 5.897126 11 12 13 14 15 11 C 0.000000 12 H 1.100035 0.000000 13 H 1.091728 1.755665 0.000000 14 S 1.966907 2.502078 2.639260 0.000000 15 O 2.818126 2.903763 3.315771 1.443906 0.000000 16 O 2.901663 3.734639 3.283644 1.448450 2.476179 17 C 2.572281 2.715723 3.635391 1.966806 2.817710 18 H 2.715740 2.396749 3.779690 2.501975 2.903329 19 H 3.635404 3.779686 4.674544 2.639160 3.315170 16 17 18 19 16 O 0.000000 17 C 2.901760 0.000000 18 H 3.734689 1.100042 0.000000 19 H 3.283839 1.091734 1.755649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2338349 0.7272091 0.6735761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0025017610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567383310120E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149348 0.001533420 -0.002627498 2 6 -0.001615705 -0.000617518 -0.003475723 3 6 -0.002351392 -0.000491251 0.009299654 4 6 -0.002355187 0.000495045 0.009300602 5 6 -0.001615897 0.000616736 -0.003479721 6 6 0.001149218 -0.001534062 -0.002629905 7 1 -0.000086819 -0.000091962 -0.000123858 8 1 0.000030226 -0.000045910 -0.000208675 9 1 0.000030510 0.000045870 -0.000209455 10 1 -0.000086711 0.000092034 -0.000124469 11 6 -0.020211930 -0.015299304 0.025357731 12 1 0.000519293 0.001365960 0.000922161 13 1 -0.001993585 -0.001387404 0.003028015 14 16 0.036262615 -0.000015377 -0.045375391 15 8 0.010186992 0.000015899 -0.000802073 16 8 0.002657429 -0.000007284 -0.018143220 17 6 -0.020196174 0.015302904 0.025342842 18 1 0.000519848 -0.001365942 0.000922376 19 1 -0.001992081 0.001388147 0.003026605 ------------------------------------------------------------------- Cartesian Forces: Max 0.045375391 RMS 0.010806616 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 = 0.000002325 at pt 29 Maximum DWI gradient std dev = 0.001593842 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.42078 # 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 2.907864 -0.700937 0.418874 2 6 0 1.825153 -1.409172 -0.108443 3 6 0 0.722247 -0.709677 -0.614698 4 6 0 0.722296 0.709415 -0.614964 5 6 0 1.825199 1.409001 -0.108819 6 6 0 2.907868 0.700871 0.418727 7 1 0 3.751152 -1.240625 0.847945 8 1 0 1.820321 -2.497191 -0.090521 9 1 0 1.820399 2.497026 -0.091172 10 1 0 3.751139 1.240644 0.847724 11 6 0 -0.631178 1.278160 -0.822343 12 1 0 -0.995950 1.207078 -1.859211 13 1 0 -0.733044 2.328558 -0.538783 14 16 0 -1.652442 0.000123 0.220356 15 8 0 -3.038190 -0.000289 -0.186934 16 8 0 -1.381384 0.000665 1.643700 17 6 0 -0.631291 -1.278404 -0.821684 18 1 0 -0.996135 -1.207837 -1.858569 19 1 0 -0.733218 -2.328662 -0.537608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397112 0.000000 3 C 2.417699 1.400711 0.000000 4 C 2.799039 2.441571 1.419091 0.000000 5 C 2.429499 2.818173 2.441559 1.400713 0.000000 6 C 1.401808 2.429498 2.799026 2.417708 1.397113 7 H 1.089265 2.156978 3.405216 3.888023 3.412508 8 H 2.160732 1.088178 2.162345 3.429726 3.906238 9 H 3.416093 3.906238 3.429717 2.162346 1.088178 10 H 2.159806 3.412506 3.888009 3.405223 2.156980 11 C 4.240550 3.710117 2.413787 1.482690 2.561254 12 H 4.906114 4.227124 2.859189 2.179034 3.326188 13 H 4.832304 4.549746 3.369644 2.178404 2.752283 14 S 4.618148 3.766681 2.615392 2.615385 3.766601 15 O 6.017763 5.063914 3.850597 3.850734 5.064065 16 O 4.515539 3.916570 3.167050 3.166917 3.916236 17 C 3.794479 2.561236 1.482687 2.413785 3.710076 18 H 4.548066 3.326131 2.179041 2.859268 4.227220 19 H 4.101442 2.752255 2.178402 3.369632 4.549668 6 7 8 9 10 6 C 0.000000 7 H 2.159806 0.000000 8 H 3.416093 2.487526 0.000000 9 H 2.160731 4.310427 4.994217 0.000000 10 H 1.089265 2.481269 4.310426 2.487524 0.000000 11 C 3.794517 5.323435 4.560558 2.833809 4.689907 12 H 4.548081 5.987898 4.978078 3.566756 5.464748 13 H 4.101516 5.896617 5.477998 2.597847 4.818076 14 S 4.618098 5.579619 4.288741 4.288613 5.579531 15 O 6.017812 6.978867 5.463419 5.463665 6.978927 16 O 4.515366 5.340126 4.415622 4.415089 5.339842 17 C 4.240494 4.689871 2.833803 4.560516 5.323365 18 H 4.906168 5.464708 3.566631 4.978209 5.987962 19 H 4.832199 4.818003 2.597854 5.477912 5.896486 11 12 13 14 15 11 C 0.000000 12 H 1.101456 0.000000 13 H 1.092757 1.752246 0.000000 14 S 1.939995 2.492453 2.615950 0.000000 15 O 2.798550 2.902583 3.295606 1.444363 0.000000 16 O 2.876834 3.724832 3.256173 1.448924 2.469055 17 C 2.556564 2.717915 3.619470 1.939904 2.798151 18 H 2.717929 2.414915 3.783799 2.492355 2.902159 19 H 3.619482 3.783797 4.657220 2.615860 3.295026 16 17 18 19 16 O 0.000000 17 C 2.876939 0.000000 18 H 3.724887 1.101464 0.000000 19 H 3.256377 1.092762 1.752231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2521747 0.7295961 0.6748731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3847337131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000214 0.000000 0.000507 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614094315349E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.00D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000936207 0.001174356 -0.002910819 2 6 -0.001442398 -0.000727972 -0.003057068 3 6 -0.002925969 -0.000521705 0.009306143 4 6 -0.002929816 0.000525361 0.009307131 5 6 -0.001442761 0.000727396 -0.003061009 6 6 0.000936106 -0.001174898 -0.002913408 7 1 -0.000057547 -0.000074512 -0.000180569 8 1 0.000039909 -0.000057359 -0.000235306 9 1 0.000040158 0.000057319 -0.000236039 10 1 -0.000057441 0.000074585 -0.000181176 11 6 -0.017396258 -0.012509673 0.023227735 12 1 0.000312478 0.001351204 0.001025437 13 1 -0.001789241 -0.001198265 0.002934582 14 16 0.031755951 -0.000013167 -0.041031583 15 8 0.009520910 0.000015393 -0.001768987 16 8 0.003355383 -0.000007203 -0.017397880 17 6 -0.017381032 0.012511428 0.023213961 18 1 0.000313105 -0.001351196 0.001025600 19 1 -0.001787743 0.001198909 0.002933256 ------------------------------------------------------------------- Cartesian Forces: Max 0.041031583 RMS 0.009701599 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 = 0.000002165 at pt 29 Maximum DWI gradient std dev = 0.001616112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.66510 # 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 2.908395 -0.700291 0.416952 2 6 0 1.824285 -1.409654 -0.110234 3 6 0 0.720275 -0.709997 -0.608843 4 6 0 0.720322 0.709738 -0.609109 5 6 0 1.824330 1.409483 -0.110613 6 6 0 2.908398 0.700224 0.416803 7 1 0 3.750842 -1.241111 0.846346 8 1 0 1.820649 -2.497651 -0.092386 9 1 0 1.820729 2.497485 -0.093043 10 1 0 3.750829 1.241130 0.846120 11 6 0 -0.641245 1.271213 -0.808392 12 1 0 -0.994329 1.217236 -1.851740 13 1 0 -0.745553 2.320382 -0.517186 14 16 0 -1.645497 0.000120 0.211204 15 8 0 -3.033887 -0.000281 -0.188015 16 8 0 -1.379634 0.000661 1.635711 17 6 0 -0.641349 -1.271456 -0.807741 18 1 0 -0.994509 -1.217995 -1.851097 19 1 0 -0.745716 -2.320482 -0.516021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398719 0.000000 3 C 2.416654 1.398916 0.000000 4 C 2.797971 2.441194 1.419735 0.000000 5 C 2.429952 2.819137 2.441181 1.398919 0.000000 6 C 1.400515 2.429950 2.797956 2.416663 1.398721 7 H 1.089303 2.157562 3.403526 3.886928 3.413629 8 H 2.161740 1.088149 2.161771 3.430023 3.907178 9 H 3.415974 3.907178 3.430013 2.161772 1.088150 10 H 2.159397 3.413626 3.886910 3.403534 2.157564 11 C 4.241254 3.708545 2.412209 1.486215 2.566140 12 H 4.904602 4.228236 2.863370 2.177548 3.318632 13 H 4.832020 4.547840 3.367529 2.179775 2.756690 14 S 4.612032 3.759012 2.602618 2.602609 3.758932 15 O 6.013876 5.059072 3.843764 3.843896 5.059219 16 O 4.512638 3.911830 3.154786 3.154651 3.911498 17 C 3.798261 2.566118 1.486209 2.412205 3.708503 18 H 4.543646 3.318574 2.177554 2.863448 4.228330 19 H 4.104629 2.756660 2.179773 3.367516 4.547761 6 7 8 9 10 6 C 0.000000 7 H 2.159398 0.000000 8 H 3.415974 2.487118 0.000000 9 H 2.161738 4.311019 4.995135 0.000000 10 H 1.089303 2.482241 4.311018 2.487115 0.000000 11 C 3.798302 5.323566 4.558280 2.841968 4.693467 12 H 4.543662 5.986633 4.981948 3.557611 5.458529 13 H 4.104706 5.895848 5.475335 2.607118 4.820876 14 S 4.611982 5.573557 4.283129 4.283004 5.573470 15 O 6.013922 6.974389 5.460084 5.460325 6.974447 16 O 4.512466 5.337310 4.412448 4.411920 5.337028 17 C 4.241195 4.693428 2.841957 4.558238 5.323493 18 H 4.904653 5.458487 3.557484 4.982079 5.986695 19 H 4.831912 4.820800 2.607121 5.475249 5.895712 11 12 13 14 15 11 C 0.000000 12 H 1.102795 0.000000 13 H 1.093818 1.749244 0.000000 14 S 1.914099 2.482162 2.593081 0.000000 15 O 2.779622 2.900022 3.275714 1.444646 0.000000 16 O 2.851869 3.713600 3.227712 1.449104 2.462220 17 C 2.542669 2.721786 3.605078 1.914019 2.779241 18 H 2.721798 2.435232 3.789646 2.482070 2.899608 19 H 3.605089 3.789645 4.640865 2.593001 3.275156 16 17 18 19 16 O 0.000000 17 C 2.851983 0.000000 18 H 3.713660 1.102801 0.000000 19 H 3.227926 1.093823 1.749230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2705017 0.7320843 0.6761276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7719448920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000226 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655741261456E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744332 0.000865975 -0.003163858 2 6 -0.001299258 -0.000791185 -0.002610301 3 6 -0.003319394 -0.000511457 0.009196930 4 6 -0.003323243 0.000514884 0.009197955 5 6 -0.001299831 0.000790808 -0.002614150 6 6 0.000744236 -0.000866379 -0.003166614 7 1 -0.000024453 -0.000056037 -0.000243053 8 1 0.000046287 -0.000064379 -0.000259070 9 1 0.000046492 0.000064341 -0.000259753 10 1 -0.000024352 0.000056113 -0.000243657 11 6 -0.014407703 -0.009412937 0.020734992 12 1 0.000158702 0.001355543 0.001067634 13 1 -0.001539960 -0.000985428 0.002799665 14 16 0.026670645 -0.000011108 -0.036012567 15 8 0.008600195 0.000014754 -0.002776865 16 8 0.003999877 -0.000007016 -0.016236329 17 6 -0.014393445 0.009413089 0.020722804 18 1 0.000159381 -0.001355566 0.001067776 19 1 -0.001538509 0.000985985 0.002798463 ------------------------------------------------------------------- Cartesian Forces: Max 0.036012567 RMS 0.008462699 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 = 0.000001972 at pt 33 Maximum DWI gradient std dev = 0.001737135 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.90938 # 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 2.908879 -0.699752 0.414569 2 6 0 1.823382 -1.410238 -0.111962 3 6 0 0.717784 -0.710349 -0.602231 4 6 0 0.717828 0.710092 -0.602497 5 6 0 1.823427 1.410067 -0.112344 6 6 0 2.908883 0.699685 0.414419 7 1 0 3.750790 -1.241509 0.843941 8 1 0 1.821070 -2.498223 -0.094716 9 1 0 1.821151 2.498056 -0.095379 10 1 0 3.750778 1.241529 0.843710 11 6 0 -0.650625 1.265533 -0.794252 12 1 0 -0.993536 1.229042 -1.843016 13 1 0 -0.757620 2.312919 -0.493671 14 16 0 -1.638952 0.000117 0.202111 15 8 0 -3.029503 -0.000274 -0.189815 16 8 0 -1.377293 0.000658 1.627260 17 6 0 -0.650719 -1.265777 -0.793609 18 1 0 -0.993710 -1.229801 -1.842372 19 1 0 -0.757770 -2.313015 -0.492516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400118 0.000000 3 C 2.415553 1.397339 0.000000 4 C 2.796925 2.441040 1.420441 0.000000 5 C 2.430469 2.820306 2.441025 1.397342 0.000000 6 C 1.399437 2.430466 2.796907 2.415564 1.400120 7 H 1.089346 2.158036 3.401863 3.885845 3.414684 8 H 2.162683 1.088123 2.161320 3.430491 3.908330 9 H 3.416018 3.908331 3.430479 2.161321 1.088124 10 H 2.159057 3.414679 3.885824 3.401871 2.158038 11 C 4.241894 3.707558 2.411125 1.489278 2.570374 12 H 4.903650 4.230529 2.868693 2.176457 3.311084 13 H 4.831594 4.546336 3.365821 2.181248 2.760861 14 S 4.606270 3.751733 2.589581 2.589569 3.751654 15 O 6.009903 5.054162 3.836203 3.836328 5.054304 16 O 4.509153 3.906385 3.140941 3.140803 3.906055 17 C 3.801423 2.570348 1.489270 2.411121 3.707514 18 H 4.539267 3.311025 2.176463 2.868770 4.230622 19 H 4.107279 2.760828 2.181246 3.365807 4.546256 6 7 8 9 10 6 C 0.000000 7 H 2.159058 0.000000 8 H 3.416017 2.486810 0.000000 9 H 2.162682 4.311633 4.996279 0.000000 10 H 1.089346 2.483038 4.311631 2.486807 0.000000 11 C 3.801469 5.323663 4.556806 2.849073 4.696365 12 H 4.539285 5.985983 4.987089 3.547830 5.452263 13 H 4.107358 5.894822 5.473197 2.615908 4.823082 14 S 4.606221 5.568025 4.278032 4.277910 5.567939 15 O 6.009947 6.970056 5.456817 5.457052 6.970112 16 O 4.508983 5.334210 4.408983 4.408461 5.333931 17 C 4.241832 4.696322 2.849055 4.556765 5.323587 18 H 4.903698 5.452219 3.547701 4.987219 5.986041 19 H 4.831483 4.823002 2.615905 5.473112 5.894683 11 12 13 14 15 11 C 0.000000 12 H 1.104004 0.000000 13 H 1.094904 1.746762 0.000000 14 S 1.889658 2.471713 2.570975 0.000000 15 O 2.761643 2.896455 3.256477 1.444728 0.000000 16 O 2.826955 3.701218 3.198265 1.448971 2.455924 17 C 2.531310 2.728168 3.592834 1.889590 2.761282 18 H 2.728178 2.458843 3.798105 2.471628 2.896055 19 H 3.592844 3.798105 4.625934 2.570908 3.255944 16 17 18 19 16 O 0.000000 17 C 2.827079 0.000000 18 H 3.701285 1.104011 0.000000 19 H 3.198490 1.094908 1.746748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2885772 0.7346717 0.6773105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1587385118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000226 0.000000 0.000592 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691921554236E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.23D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592212 0.000612107 -0.003375166 2 6 -0.001177458 -0.000805640 -0.002141103 3 6 -0.003523811 -0.000476223 0.008948282 4 6 -0.003527567 0.000479339 0.008949309 5 6 -0.001178272 0.000805461 -0.002144821 6 6 0.000592090 -0.000612335 -0.003378057 7 1 0.000012698 -0.000037552 -0.000309690 8 1 0.000049650 -0.000066672 -0.000276636 9 1 0.000049801 0.000066632 -0.000277267 10 1 0.000012791 0.000037638 -0.000310288 11 6 -0.011353384 -0.006170034 0.017973108 12 1 0.000063032 0.001373312 0.001054447 13 1 -0.001253047 -0.000759833 0.002621256 14 16 0.021188148 -0.000009364 -0.030517583 15 8 0.007439314 0.000013989 -0.003788036 16 8 0.004542355 -0.000006745 -0.014665568 17 6 -0.011340590 0.006168972 0.017962988 18 1 0.000063730 -0.001373371 0.001054606 19 1 -0.001251691 0.000760319 0.002620217 ------------------------------------------------------------------- Cartesian Forces: Max 0.030517583 RMS 0.007148042 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 = 0.000001718 at pt 33 Maximum DWI gradient std dev = 0.001976295 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 4.15360 # 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 2.909348 -0.699309 0.411595 2 6 0 1.822418 -1.410921 -0.113592 3 6 0 0.714743 -0.710727 -0.594705 4 6 0 0.714784 0.710473 -0.594969 5 6 0 1.822462 1.410750 -0.113977 6 6 0 2.909351 0.699242 0.411441 7 1 0 3.751131 -1.241796 0.840406 8 1 0 1.821589 -2.498903 -0.097597 9 1 0 1.821672 2.498736 -0.098266 10 1 0 3.751121 1.241817 0.840169 11 6 0 -0.659101 1.261589 -0.779988 12 1 0 -0.993279 1.243198 -1.833112 13 1 0 -0.768800 2.306482 -0.467926 14 16 0 -1.633019 0.000114 0.193183 15 8 0 -3.025142 -0.000265 -0.192581 16 8 0 -1.374226 0.000653 1.618412 17 6 0 -0.659184 -1.261834 -0.779353 18 1 0 -0.993446 -1.243959 -1.832466 19 1 0 -0.768937 -2.306573 -0.466780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401296 0.000000 3 C 2.414344 1.395953 0.000000 4 C 2.795848 2.441084 1.421200 0.000000 5 C 2.431028 2.821671 2.441067 1.395956 0.000000 6 C 1.398551 2.431023 2.795827 2.414355 1.401298 7 H 1.089390 2.158391 3.400181 3.884721 3.415642 8 H 2.163569 1.088099 2.160971 3.431105 3.909687 9 H 3.416210 3.909687 3.431092 2.160972 1.088100 10 H 2.158756 3.415636 3.884698 3.400189 2.158392 11 C 4.242501 3.707334 2.410769 1.491817 2.573708 12 H 4.903319 4.234294 2.875554 2.175838 3.303316 13 H 4.830850 4.545223 3.364598 2.182752 2.764463 14 S 4.601086 3.745020 2.576441 2.576426 3.744942 15 O 6.005985 5.049260 3.827950 3.828069 5.049396 16 O 4.505037 3.900117 3.125338 3.125198 3.899789 17 C 3.803842 2.573677 1.491807 2.410763 3.707290 18 H 4.534782 3.303255 2.175844 2.875630 4.234385 19 H 4.109090 2.764426 2.182749 3.364584 4.545141 6 7 8 9 10 6 C 0.000000 7 H 2.158757 0.000000 8 H 3.416208 2.486625 0.000000 9 H 2.163568 4.312249 4.997638 0.000000 10 H 1.089390 2.483612 4.312247 2.486620 0.000000 11 C 3.803891 5.323791 4.556399 2.854734 4.698441 12 H 4.534802 5.986010 4.993877 3.536949 5.445710 13 H 4.109173 5.893368 5.471652 2.623767 4.824345 14 S 4.601037 5.563301 4.273635 4.273516 5.563216 15 O 6.006027 6.966085 5.453715 5.453944 6.966138 16 O 4.504868 5.330878 4.405190 4.404675 5.330603 17 C 4.242435 4.698394 2.854709 4.556359 5.323712 18 H 4.903363 5.445664 3.536817 4.994006 5.986064 19 H 4.830735 4.824262 2.623759 5.471567 5.893225 11 12 13 14 15 11 C 0.000000 12 H 1.105026 0.000000 13 H 1.096001 1.744906 0.000000 14 S 1.867324 2.461788 2.550152 0.000000 15 O 2.745082 2.892406 3.238514 1.444583 0.000000 16 O 2.802443 3.688096 3.167995 1.448534 2.450555 17 C 2.523422 2.738103 3.583557 1.867269 2.744743 18 H 2.738113 2.487156 3.810257 2.461712 2.892021 19 H 3.583565 3.810258 4.613055 2.550097 3.238009 16 17 18 19 16 O 0.000000 17 C 2.802577 0.000000 18 H 3.688171 1.105032 0.000000 19 H 3.168232 1.096005 1.744893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3060102 0.7373378 0.6783742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5357881066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722551657259E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.10D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501948 0.000413437 -0.003531340 2 6 -0.001063601 -0.000771068 -0.001658574 3 6 -0.003533260 -0.000426068 0.008535440 4 6 -0.003536799 0.000428796 0.008536412 5 6 -0.001064654 0.000771078 -0.001662126 6 6 0.000501780 -0.000413442 -0.003534314 7 1 0.000053714 -0.000020292 -0.000377413 8 1 0.000050157 -0.000064029 -0.000283520 9 1 0.000050248 0.000063988 -0.000284100 10 1 0.000053797 0.000020391 -0.000378001 11 6 -0.008390820 -0.003025411 0.015091881 12 1 0.000024807 0.001391936 0.000995925 13 1 -0.000942844 -0.000538204 0.002398873 14 16 0.015596209 -0.000008048 -0.024847120 15 8 0.006080975 0.000013103 -0.004745285 16 8 0.004914488 -0.000006429 -0.012735143 17 6 -0.008379992 0.003023645 0.015084238 18 1 0.000025478 -0.001392018 0.000996139 19 1 -0.000941630 0.000538635 0.002398029 ------------------------------------------------------------------- Cartesian Forces: Max 0.024847120 RMS 0.005844059 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 = 0.000001362 at pt 33 Maximum DWI gradient std dev = 0.002346297 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 4.39770 # 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 2.909863 -0.698953 0.407882 2 6 0 1.821379 -1.411686 -0.115054 3 6 0 0.711164 -0.711124 -0.586156 4 6 0 0.711202 0.710872 -0.586419 5 6 0 1.821422 1.411515 -0.115442 6 6 0 2.909866 0.698886 0.407725 7 1 0 3.752072 -1.241946 0.835328 8 1 0 1.822205 -2.499670 -0.101058 9 1 0 1.822289 2.499503 -0.101733 10 1 0 3.752062 1.241968 0.835084 11 6 0 -0.666374 1.259897 -0.765758 12 1 0 -0.993137 1.260398 -1.822164 13 1 0 -0.778436 2.301448 -0.439854 14 16 0 -1.628003 0.000111 0.184603 15 8 0 -3.020994 -0.000255 -0.196614 16 8 0 -1.370337 0.000649 1.609352 17 6 0 -0.666448 -1.260144 -0.765129 18 1 0 -0.993297 -1.261160 -1.821514 19 1 0 -0.778559 -2.301534 -0.438716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402230 0.000000 3 C 2.412993 1.394741 0.000000 4 C 2.794701 2.441297 1.421996 0.000000 5 C 2.431593 2.823201 2.441278 1.394743 0.000000 6 C 1.397838 2.431587 2.794677 2.413005 1.402232 7 H 1.089434 2.158613 3.398456 3.883523 3.416464 8 H 2.164394 1.088074 2.160701 3.431834 3.911211 9 H 3.416525 3.911211 3.431820 2.160702 1.088075 10 H 2.158465 3.416457 3.883497 3.398465 2.158614 11 C 4.243111 3.708057 2.411388 1.493755 2.575855 12 H 4.903628 4.239783 2.884312 2.175733 3.295069 13 H 4.829556 4.544436 3.363912 2.184132 2.767036 14 S 4.596822 3.739145 2.563519 2.563501 3.739067 15 O 6.002387 5.044538 3.819172 3.819284 5.044668 16 O 4.500342 3.892982 3.107976 3.107833 3.892657 17 C 3.805377 2.575820 1.493743 2.411381 3.708012 18 H 4.530005 3.295006 2.175738 2.884386 4.239872 19 H 4.109678 2.766996 2.184128 3.363896 4.544352 6 7 8 9 10 6 C 0.000000 7 H 2.158467 0.000000 8 H 3.416522 2.486578 0.000000 9 H 2.164392 4.312839 4.999172 0.000000 10 H 1.089434 2.483913 4.312837 2.486572 0.000000 11 C 3.805429 5.324035 4.557323 2.858496 4.699531 12 H 4.530026 5.986735 5.002646 3.524470 5.438586 13 H 4.109765 5.891284 5.470727 2.630080 4.824249 14 S 4.596774 5.559798 4.270181 4.270066 5.559715 15 O 6.002426 6.962838 5.450943 5.451163 6.962887 16 O 4.500175 5.327496 4.401070 4.400561 5.327225 17 C 4.243042 4.699480 2.858463 4.557285 5.323953 18 H 4.903669 5.438539 3.524334 5.002774 5.986785 19 H 4.829437 4.824161 2.630066 5.470642 5.891137 11 12 13 14 15 11 C 0.000000 12 H 1.105789 0.000000 13 H 1.097087 1.743750 0.000000 14 S 1.847965 2.453261 2.531376 0.000000 15 O 2.730593 2.888574 3.222742 1.444212 0.000000 16 O 2.778923 3.674853 3.137398 1.447861 2.446668 17 C 2.520040 2.752667 3.578167 1.847924 2.730277 18 H 2.752676 2.521557 3.827183 2.453195 2.888206 19 H 3.578174 3.827183 4.602982 2.531334 3.222268 16 17 18 19 16 O 0.000000 17 C 2.779067 0.000000 18 H 3.674937 1.105794 0.000000 19 H 3.137647 1.097091 1.743738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3222217 0.7400217 0.6792464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8882689753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747971219088E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496747 0.000267440 -0.003619034 2 6 -0.000940828 -0.000690523 -0.001180267 3 6 -0.003350558 -0.000366422 0.007944634 4 6 -0.003353720 0.000368702 0.007945443 5 6 -0.000942074 0.000690712 -0.001183613 6 6 0.000496532 -0.000267179 -0.003622009 7 1 0.000097176 -0.000005713 -0.000440900 8 1 0.000047788 -0.000056594 -0.000274451 9 1 0.000047813 0.000056559 -0.000274979 10 1 0.000097245 0.000005827 -0.000441472 11 6 -0.005733885 -0.000310405 0.012309456 12 1 0.000034516 0.001391286 0.000907370 13 1 -0.000635184 -0.000343455 0.002137816 14 16 0.010315294 -0.000007171 -0.019417461 15 8 0.004619457 0.000012116 -0.005566160 16 8 0.005028121 -0.000006130 -0.010573700 17 6 -0.005725398 0.000308477 0.012304480 18 1 0.000035113 -0.001391372 0.000907665 19 1 -0.000634157 0.000343846 0.002137182 ------------------------------------------------------------------- Cartesian Forces: Max 0.019417461 RMS 0.004662763 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 = 0.000000909 at pt 33 Maximum DWI gradient std dev = 0.002837666 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 4.64165 # 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 2.910546 -0.698672 0.403319 2 6 0 1.820292 -1.412490 -0.116242 3 6 0 0.707159 -0.711523 -0.576643 4 6 0 0.707193 0.711274 -0.576906 5 6 0 1.820333 1.412319 -0.116635 6 6 0 2.910549 0.698606 0.403159 7 1 0 3.753871 -1.241945 0.828307 8 1 0 1.822900 -2.500476 -0.104964 9 1 0 1.822984 2.500309 -0.105647 10 1 0 3.753862 1.241969 0.828055 11 6 0 -0.672155 1.260790 -0.751813 12 1 0 -0.992611 1.280945 -1.810425 13 1 0 -0.785787 2.298108 -0.409851 14 16 0 -1.624247 0.000108 0.176619 15 8 0 -3.017333 -0.000244 -0.202173 16 8 0 -1.365676 0.000643 1.600429 17 6 0 -0.672219 -1.261040 -0.751190 18 1 0 -0.992762 -1.281709 -1.809770 19 1 0 -0.785897 -2.298188 -0.408722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402902 0.000000 3 C 2.411516 1.393696 0.000000 4 C 2.793485 2.441634 1.422798 0.000000 5 C 2.432119 2.824810 2.441613 1.393699 0.000000 6 C 1.397278 2.432111 2.793458 2.411528 1.402905 7 H 1.089476 2.158700 3.396717 3.882259 3.417105 8 H 2.165138 1.088048 2.160489 3.432619 3.912814 9 H 3.416916 3.912814 3.432604 2.160491 1.088048 10 H 2.158164 3.417096 3.882230 3.396726 2.158701 11 C 4.243769 3.709808 2.413133 1.495046 2.576609 12 H 4.904507 4.247032 2.895059 2.176104 3.286159 13 H 4.827506 4.543830 3.363716 2.185163 2.768115 14 S 4.593913 3.734441 2.551328 2.551307 3.734364 15 O 5.999515 5.040282 3.810247 3.810351 5.040404 16 O 4.495352 3.885138 3.089251 3.089105 3.884816 17 C 3.805964 2.576570 1.495032 2.413126 3.709761 18 H 4.524767 3.286095 2.176108 2.895131 4.247118 19 H 4.108717 2.768073 2.185158 3.363698 4.543745 6 7 8 9 10 6 C 0.000000 7 H 2.158166 0.000000 8 H 3.416913 2.486673 0.000000 9 H 2.165137 4.313358 5.000785 0.000000 10 H 1.089476 2.483914 4.313356 2.486666 0.000000 11 C 3.806019 5.324488 4.559698 2.860010 4.699571 12 H 4.524791 5.988070 5.013467 3.510084 5.430663 13 H 4.108807 5.888422 5.470340 2.634219 4.822474 14 S 4.593865 5.558017 4.267908 4.267795 5.557936 15 O 5.999550 6.960813 5.448713 5.448922 6.960858 16 O 4.495187 5.324468 4.396701 4.396200 5.324201 17 C 4.243697 4.699516 2.859971 4.559661 5.324403 18 H 4.904543 5.430613 3.509945 5.013594 5.988115 19 H 4.827384 4.822383 2.634200 5.470255 5.888272 11 12 13 14 15 11 C 0.000000 12 H 1.106235 0.000000 13 H 1.098125 1.743273 0.000000 14 S 1.832426 2.447008 2.515505 0.000000 15 O 2.718855 2.885727 3.210194 1.443666 0.000000 16 O 2.757170 3.662278 3.107385 1.447099 2.444862 17 C 2.521830 2.772421 3.577281 1.832397 2.718562 18 H 2.772429 2.562655 3.849377 2.446951 2.885378 19 H 3.577286 3.849377 4.596296 2.515476 3.209753 16 17 18 19 16 O 0.000000 17 C 2.757324 0.000000 18 H 3.662369 1.106240 0.000000 19 H 3.107645 1.098127 1.743261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3365664 0.7426038 0.6798383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1975313456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.000084 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768938528840E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590838 0.000167700 -0.003631468 2 6 -0.000793190 -0.000574148 -0.000734778 3 6 -0.003001720 -0.000300921 0.007194597 4 6 -0.003004339 0.000302730 0.007195114 5 6 -0.000794534 0.000574509 -0.000737900 6 6 0.000590594 -0.000167152 -0.003634343 7 1 0.000139653 0.000004842 -0.000492780 8 1 0.000042601 -0.000045490 -0.000245480 9 1 0.000042566 0.000045463 -0.000245963 10 1 0.000139708 -0.000004712 -0.000493323 11 6 -0.003603916 0.001640107 0.009873559 12 1 0.000071813 0.001348653 0.000807636 13 1 -0.000366581 -0.000198428 0.001854166 14 16 0.005830013 -0.000006589 -0.014682850 15 8 0.003209970 0.000011078 -0.006155166 16 8 0.004797859 -0.000005928 -0.008403841 17 6 -0.003597861 -0.001641783 0.009871074 18 1 0.000072295 -0.001348716 0.000808012 19 1 -0.000365769 0.000198784 0.001853734 ------------------------------------------------------------------- Cartesian Forces: Max 0.014682850 RMS 0.003704872 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 = 0.000000446 at pt 33 Maximum DWI gradient std dev = 0.003443237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.88549 # 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 2.911582 -0.698455 0.397877 2 6 0 1.819236 -1.413268 -0.117043 3 6 0 0.702964 -0.711900 -0.566440 4 6 0 0.702995 0.711653 -0.566702 5 6 0 1.819275 1.413098 -0.117440 6 6 0 2.911585 0.698389 0.397713 7 1 0 3.756775 -1.241812 0.819124 8 1 0 1.823625 -2.501249 -0.108949 9 1 0 1.823707 2.501081 -0.109641 10 1 0 3.756767 1.241838 0.818863 11 6 0 -0.676353 1.264090 -0.738377 12 1 0 -0.991297 1.304358 -1.798206 13 1 0 -0.790445 2.296404 -0.378832 14 16 0 -1.621966 0.000104 0.169443 15 8 0 -3.014420 -0.000232 -0.209343 16 8 0 -1.360562 0.000636 1.592057 17 6 0 -0.676410 -1.264342 -0.737755 18 1 0 -0.991441 -1.305123 -1.797543 19 1 0 -0.790542 -2.296478 -0.377708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403325 0.000000 3 C 2.409996 1.392817 0.000000 4 C 2.792253 2.442023 1.423553 0.000000 5 C 2.432559 2.826366 2.442001 1.392819 0.000000 6 C 1.396844 2.432550 2.792224 2.410009 1.403329 7 H 1.089512 2.158672 3.395049 3.880994 3.417543 8 H 2.165777 1.088020 2.160312 3.433379 3.914359 9 H 3.417320 3.914359 3.433362 2.160314 1.088020 10 H 2.157847 3.417534 3.880962 3.395057 2.158673 11 C 4.244519 3.712448 2.415909 1.495747 2.576030 12 H 4.905762 4.255690 2.907415 2.176815 3.276601 13 H 4.824673 4.543197 3.363832 2.185657 2.767526 14 S 4.592737 3.731162 2.540428 2.540404 3.731085 15 O 5.997811 5.036807 3.801702 3.801797 5.036920 16 O 4.490658 3.877017 3.070009 3.069862 3.876699 17 C 3.805730 2.575988 1.495732 2.415900 3.712401 18 H 4.519016 3.276535 2.176818 2.907485 4.255772 19 H 4.106207 2.767481 2.185651 3.363811 4.543110 6 7 8 9 10 6 C 0.000000 7 H 2.157849 0.000000 8 H 3.417316 2.486880 0.000000 9 H 2.165775 4.313769 5.002330 0.000000 10 H 1.089512 2.483650 4.313766 2.486872 0.000000 11 C 3.805787 5.325221 4.563315 2.859329 4.698728 12 H 4.519042 5.989790 5.025934 3.493944 5.421906 13 H 4.106300 5.884835 5.470254 2.635935 4.819100 14 S 4.592689 5.558354 4.266892 4.266783 5.558275 15 O 5.997843 6.960485 5.447187 5.447384 6.960526 16 O 4.490496 5.322428 4.392254 4.391762 5.322168 17 C 4.244445 4.698672 2.859285 4.563280 5.325135 18 H 4.905795 5.421855 3.493803 5.026059 5.989831 19 H 4.824547 4.819007 2.635912 5.470168 5.884683 11 12 13 14 15 11 C 0.000000 12 H 1.106367 0.000000 13 H 1.099073 1.743307 0.000000 14 S 1.820983 2.443453 2.503003 0.000000 15 O 2.710156 2.884349 3.201458 1.443055 0.000000 16 O 2.737769 3.651017 3.078959 1.446431 2.445463 17 C 2.528432 2.796771 3.580606 1.820964 2.709886 18 H 2.796779 2.609481 3.876099 2.443403 2.884019 19 H 3.580610 3.876098 4.592883 2.502985 3.201051 16 17 18 19 16 O 0.000000 17 C 2.737929 0.000000 18 H 3.651116 1.106371 0.000000 19 H 3.079226 1.099075 1.743295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3487113 0.7449275 0.6800769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4492668631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000014 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786398270952E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774548 0.000104128 -0.003576450 2 6 -0.000613952 -0.000440190 -0.000354208 3 6 -0.002543873 -0.000235138 0.006349414 4 6 -0.002545863 0.000236485 0.006349549 5 6 -0.000615258 0.000440710 -0.000357128 6 6 0.000774312 -0.000103304 -0.003579116 7 1 0.000176440 0.000010854 -0.000526483 8 1 0.000035387 -0.000033061 -0.000197654 9 1 0.000035303 0.000033050 -0.000198098 10 1 0.000176481 -0.000010715 -0.000526980 11 6 -0.002112107 0.002674444 0.007945220 12 1 0.000111458 0.001251674 0.000712663 13 1 -0.000169059 -0.000112395 0.001572883 14 16 0.002470519 -0.000006038 -0.010930432 15 8 0.002019909 0.000010048 -0.006447525 16 8 0.004190618 -0.000005862 -0.006466054 17 6 -0.002108213 -0.002675698 0.007944676 18 1 0.000111810 -0.001251708 0.000713096 19 1 -0.000168460 0.000112716 0.001572627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010930432 RMS 0.002996725 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 = 0.000000112 at pt 32 Maximum DWI gradient std dev = 0.004189148 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # 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 2.913192 -0.698285 0.391582 2 6 0 1.818329 -1.413953 -0.117389 3 6 0 0.698859 -0.712232 -0.555893 4 6 0 0.698887 0.711987 -0.556155 5 6 0 1.818367 1.413784 -0.117792 6 6 0 2.913194 0.698221 0.391413 7 1 0 3.760947 -1.241594 0.807787 8 1 0 1.824324 -2.501918 -0.112507 9 1 0 1.824404 2.501751 -0.113207 10 1 0 3.760940 1.241624 0.807516 11 6 0 -0.679185 1.269083 -0.725463 12 1 0 -0.989076 1.329484 -1.785711 13 1 0 -0.792662 2.295859 -0.347755 14 16 0 -1.621129 0.000101 0.163132 15 8 0 -3.012358 -0.000219 -0.218016 16 8 0 -1.355559 0.000628 1.584504 17 6 0 -0.679237 -1.269336 -0.724842 18 1 0 -0.989214 -1.330251 -1.785039 19 1 0 -0.792749 -2.295927 -0.346635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403551 0.000000 3 C 2.408563 1.392089 0.000000 4 C 2.791097 2.442394 1.424218 0.000000 5 C 2.432887 2.827737 2.442370 1.392091 0.000000 6 C 1.396506 2.432877 2.791065 2.408575 1.403555 7 H 1.089541 2.158569 3.393557 3.879824 3.417799 8 H 2.166294 1.087993 2.160149 3.434038 3.915711 9 H 3.417675 3.915711 3.434022 2.160150 1.087993 10 H 2.157528 3.417788 3.879791 3.393565 2.158570 11 C 4.245409 3.715645 2.419373 1.496029 2.574484 12 H 4.907152 4.265122 2.920647 2.177688 3.266618 13 H 4.821294 4.542363 3.364011 2.185590 2.765576 14 S 4.593474 3.729359 2.531158 2.531132 3.729283 15 O 5.997587 5.034313 3.793976 3.794063 5.034416 16 O 4.487068 3.869244 3.051246 3.051098 3.868930 17 C 3.805003 2.574442 1.496014 2.419363 3.715598 18 H 4.512852 3.266552 2.177691 2.920714 4.265202 19 H 4.102611 2.765531 2.185583 3.363989 4.542273 6 7 8 9 10 6 C 0.000000 7 H 2.157530 0.000000 8 H 3.417670 2.487140 0.000000 9 H 2.166292 4.314054 5.003669 0.000000 10 H 1.089542 2.483219 4.314051 2.487131 0.000000 11 C 3.805060 5.326268 4.567682 2.856972 4.697392 12 H 4.512878 5.991610 5.039293 3.476658 5.412503 13 H 4.102705 5.880835 5.470158 2.635610 4.814702 14 S 4.593427 5.560947 4.266993 4.266886 5.560870 15 O 5.997615 6.962107 5.446386 5.446568 6.962144 16 O 4.486909 5.322127 4.387965 4.387482 5.321873 17 C 4.245335 4.697335 2.856927 4.567648 5.326181 18 H 4.907181 5.412452 3.476516 5.039415 5.991647 19 H 4.821167 4.814608 2.635587 5.470072 5.880681 11 12 13 14 15 11 C 0.000000 12 H 1.106258 0.000000 13 H 1.099914 1.743610 0.000000 14 S 1.813057 2.442282 2.493566 0.000000 15 O 2.704131 2.884346 3.196226 1.442495 0.000000 16 O 2.720736 3.641224 3.052632 1.445969 2.448277 17 C 2.538419 2.824059 3.586876 1.813044 2.703883 18 H 2.824066 2.659734 3.905521 2.442237 2.884035 19 H 3.586879 3.905520 4.591787 2.493555 3.195854 16 17 18 19 16 O 0.000000 17 C 2.720900 0.000000 18 H 3.641327 1.106262 0.000000 19 H 3.052903 1.099916 1.743599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589262 0.7468591 0.6799334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6413831234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000112 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801150869055E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011722 0.000065506 -0.003474908 2 6 -0.000410152 -0.000308581 -0.000058765 3 6 -0.002047379 -0.000176661 0.005495847 4 6 -0.002048752 0.000177592 0.005495580 5 6 -0.000411308 0.000309221 -0.000061524 6 6 0.001011543 -0.000064457 -0.003477288 7 1 0.000204018 0.000013027 -0.000540139 8 1 0.000027997 -0.000021804 -0.000138484 9 1 0.000027883 0.000021814 -0.000138901 10 1 0.000204044 -0.000012888 -0.000540578 11 6 -0.001189254 0.002927713 0.006511455 12 1 0.000136602 0.001107946 0.000629372 13 1 -0.000050000 -0.000075138 0.001315071 14 16 0.000236055 -0.000005326 -0.008140801 15 8 0.001140768 0.000009076 -0.006449303 16 8 0.003255968 -0.000005905 -0.004883564 17 6 -0.001187010 -0.002928596 0.006512159 18 1 0.000136842 -0.001107963 0.000629824 19 1 -0.000049586 0.000075424 0.001314949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008140801 RMS 0.002483405 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 = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005010566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.37346 # 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 2.915593 -0.698147 0.384438 2 6 0 1.817701 -1.414502 -0.117275 3 6 0 0.695071 -0.712510 -0.545250 4 6 0 0.695096 0.712267 -0.545514 5 6 0 1.817736 1.414334 -0.117683 6 6 0 2.915594 0.698086 0.384265 7 1 0 3.766473 -1.241353 0.794411 8 1 0 1.824978 -2.502446 -0.115174 9 1 0 1.825056 2.502279 -0.115885 10 1 0 3.766467 1.241387 0.794130 11 6 0 -0.681021 1.274892 -0.712910 12 1 0 -0.986080 1.355033 -1.772992 13 1 0 -0.793147 2.295832 -0.317247 14 16 0 -1.621533 0.000097 0.157608 15 8 0 -3.011073 -0.000206 -0.227999 16 8 0 -1.351353 0.000619 1.577853 17 6 0 -0.681069 -1.275147 -0.712286 18 1 0 -0.986213 -1.355801 -1.772309 19 1 0 -0.793225 -2.295893 -0.316127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403655 0.000000 3 C 2.407331 1.391493 0.000000 4 C 2.790105 2.442699 1.424777 0.000000 5 C 2.433104 2.828837 2.442675 1.391495 0.000000 6 C 1.396233 2.433093 2.790072 2.407343 1.403658 7 H 1.089564 2.158441 3.392327 3.878839 3.417919 8 H 2.166690 1.087970 2.159983 3.434560 3.916788 9 H 3.417941 3.916788 3.434544 2.159984 1.087970 10 H 2.157226 3.417908 3.878805 3.392334 2.158441 11 C 4.246491 3.719036 2.423119 1.496083 2.572455 12 H 4.908472 4.274682 2.933999 2.178578 3.256524 13 H 4.817782 4.541266 3.364060 2.185097 2.762892 14 S 4.596140 3.728938 2.523583 2.523556 3.728864 15 O 5.998963 5.032847 3.787285 3.787363 5.032940 16 O 4.485458 3.862503 3.033805 3.033658 3.862196 17 C 3.804170 2.572413 1.496069 2.423109 3.718990 18 H 4.506457 3.256458 2.178580 2.934064 4.274759 19 H 4.098647 2.762847 2.185090 3.364036 4.541176 6 7 8 9 10 6 C 0.000000 7 H 2.157229 0.000000 8 H 3.417936 2.487389 0.000000 9 H 2.166688 4.314223 5.004724 0.000000 10 H 1.089564 2.482740 4.314220 2.487379 0.000000 11 C 3.804226 5.327636 4.572264 2.853653 4.696003 12 H 4.506484 5.993291 5.052776 3.458997 5.402752 13 H 4.098740 5.876870 5.469816 2.634037 4.810103 14 S 4.596095 5.565728 4.267970 4.267866 5.565654 15 O 5.998988 6.965694 5.446221 5.446387 6.965726 16 O 4.485304 5.324323 4.384148 4.383676 5.324078 17 C 4.246417 4.695946 2.853608 4.572231 5.327552 18 H 4.908499 5.402701 3.458856 5.052895 5.993326 19 H 4.817654 4.810010 2.634015 5.469729 5.876717 11 12 13 14 15 11 C 0.000000 12 H 1.106010 0.000000 13 H 1.100655 1.743996 0.000000 14 S 1.807613 2.442718 2.486385 0.000000 15 O 2.700029 2.885182 3.193580 1.442052 0.000000 16 O 2.705682 3.632634 3.028366 1.445716 2.452707 17 C 2.550039 2.852363 3.594511 1.807605 2.699801 18 H 2.852370 2.710834 3.935595 2.442677 2.884890 19 H 3.594514 3.935595 4.591725 2.486380 3.193242 16 17 18 19 16 O 0.000000 17 C 2.705845 0.000000 18 H 3.632739 1.106014 0.000000 19 H 3.028636 1.100656 1.743985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3678635 0.7483144 0.6794115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7810180255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813731492859E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255786 0.000042415 -0.003349178 2 6 -0.000197568 -0.000193445 0.000148791 3 6 -0.001568801 -0.000130621 0.004705461 4 6 -0.001569648 0.000131199 0.004704858 5 6 -0.000198512 0.000194164 0.000146132 6 6 0.001255677 -0.000041229 -0.003351247 7 1 0.000221461 0.000012810 -0.000537085 8 1 0.000022668 -0.000012991 -0.000078730 9 1 0.000022544 0.000013021 -0.000079133 10 1 0.000221476 -0.000012678 -0.000537462 11 6 -0.000660380 0.002695044 0.005444824 12 1 0.000144623 0.000939003 0.000556556 13 1 0.000007832 -0.000066797 0.001089145 14 16 -0.001114042 -0.000004453 -0.006096912 15 8 0.000562045 0.000008177 -0.006225646 16 8 0.002101212 -0.000005968 -0.003632661 17 6 -0.000659257 -0.002695681 0.005446169 18 1 0.000144782 -0.000939024 0.000556994 19 1 0.000008102 0.000067051 0.001089124 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225646 RMS 0.002095701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005765441 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 5.61758 # 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 2.918957 -0.698028 0.376422 2 6 0 1.817474 -1.414897 -0.116741 3 6 0 0.691758 -0.712740 -0.534636 4 6 0 0.691781 0.712497 -0.534901 5 6 0 1.817507 1.414731 -0.117155 6 6 0 2.918959 0.697970 0.376244 7 1 0 3.773390 -1.241136 0.779115 8 1 0 1.825629 -2.502821 -0.116665 9 1 0 1.825703 2.502656 -0.117387 10 1 0 3.773385 1.241173 0.778824 11 6 0 -0.682179 1.280797 -0.700560 12 1 0 -0.982516 1.379890 -1.760076 13 1 0 -0.792630 2.295805 -0.287713 14 16 0 -1.622941 0.000093 0.152781 15 8 0 -3.010405 -0.000192 -0.239096 16 8 0 -1.348671 0.000608 1.572141 17 6 0 -0.682225 -1.281053 -0.699933 18 1 0 -0.982646 -1.380660 -1.759380 19 1 0 -0.792702 -2.295858 -0.286591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403701 0.000000 3 C 2.406379 1.391006 0.000000 4 C 2.789338 2.442918 1.425237 0.000000 5 C 2.433221 2.829628 2.442894 1.391007 0.000000 6 C 1.395998 2.433210 2.789306 2.406391 1.403704 7 H 1.089579 2.158323 3.391401 3.878097 3.417954 8 H 2.166975 1.087955 2.159805 3.434939 3.917561 9 H 3.418103 3.917561 3.434923 2.159806 1.087956 10 H 2.156960 3.417942 3.878063 3.391408 2.158323 11 C 4.247802 3.722348 2.426813 1.496053 2.570355 12 H 4.909568 4.283844 2.946861 2.179389 3.246618 13 H 4.814561 4.539954 3.363884 2.184363 2.760108 14 S 4.600677 3.729784 2.517639 2.517611 3.729711 15 O 6.001931 5.032372 3.781676 3.781747 5.032455 16 O 4.486701 3.857518 3.018397 3.018254 3.857220 17 C 3.803547 2.570315 1.496039 2.426803 3.722303 18 H 4.500016 3.246553 2.179390 2.946924 4.283920 19 H 4.095004 2.760065 2.184356 3.363859 4.539864 6 7 8 9 10 6 C 0.000000 7 H 2.156963 0.000000 8 H 3.418098 2.487578 0.000000 9 H 2.166973 4.314299 5.005477 0.000000 10 H 1.089579 2.482309 4.314296 2.487568 0.000000 11 C 3.803602 5.329322 4.576658 2.850000 4.694911 12 H 4.500042 5.994656 5.065760 3.441674 5.392944 13 H 4.095096 5.873382 5.469127 2.632008 4.806063 14 S 4.600633 5.572552 4.269639 4.269538 5.572481 15 O 6.001952 6.971124 5.446592 5.446742 6.971151 16 O 4.486552 5.329759 4.381256 4.380799 5.329522 17 C 4.247731 4.694857 2.849956 4.576627 5.329240 18 H 4.909594 5.392894 3.441536 5.065876 5.994690 19 H 4.814435 4.805972 2.631989 5.469041 5.873231 11 12 13 14 15 11 C 0.000000 12 H 1.105710 0.000000 13 H 1.101310 1.744365 0.000000 14 S 1.803726 2.443973 2.480674 0.000000 15 O 2.697131 2.886232 3.192567 1.441743 0.000000 16 O 2.692260 3.624935 3.006021 1.445616 2.458035 17 C 2.561850 2.880051 3.602225 1.803719 2.696924 18 H 2.880058 2.760550 3.964632 2.443935 2.885960 19 H 3.602228 3.964632 4.591663 2.480673 3.192263 16 17 18 19 16 O 0.000000 17 C 2.692420 0.000000 18 H 3.625039 1.105714 0.000000 19 H 3.006284 1.101310 1.744355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761297 0.7492387 0.6785226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8761790337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824512484232E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.50D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467105 0.000028230 -0.003214524 2 6 0.000007369 -0.000101776 0.000276601 3 6 -0.001141992 -0.000097129 0.004019361 4 6 -0.001142443 0.000097441 0.004018536 5 6 0.000006646 0.000102525 0.000273985 6 6 0.001467064 -0.000027013 -0.003216309 7 1 0.000229686 0.000011644 -0.000523030 8 1 0.000020970 -0.000006625 -0.000027891 9 1 0.000020851 0.000006669 -0.000028289 10 1 0.000229695 -0.000011517 -0.000523346 11 6 -0.000356749 0.002250790 0.004616117 12 1 0.000141067 0.000767642 0.000490131 13 1 0.000029293 -0.000069272 0.000895095 14 16 -0.001862725 -0.000003534 -0.004567879 15 8 0.000218776 0.000007345 -0.005861995 16 8 0.000851081 -0.000005961 -0.002629925 17 6 -0.000356327 -0.002251282 0.004617683 18 1 0.000141174 -0.000767678 0.000490535 19 1 0.000029458 0.000069502 0.000895146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861995 RMS 0.001794068 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 = 0.000000104 at pt 46 Maximum DWI gradient std dev = 0.006342603 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 5.86170 # 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 2.923375 -0.697921 0.367528 2 6 0 1.817753 -1.415140 -0.115866 3 6 0 0.689030 -0.712925 -0.524119 4 6 0 0.689053 0.712683 -0.524387 5 6 0 1.817784 1.414976 -0.116288 6 6 0 2.923376 0.697866 0.367345 7 1 0 3.781661 -1.240970 0.762047 8 1 0 1.826379 -2.503055 -0.116924 9 1 0 1.826449 2.502891 -0.117659 10 1 0 3.781656 1.241012 0.761747 11 6 0 -0.682845 1.286314 -0.688379 12 1 0 -0.978553 1.403149 -1.747084 13 1 0 -0.791631 2.295492 -0.259570 14 16 0 -1.625143 0.000090 0.148616 15 8 0 -3.010176 -0.000177 -0.251095 16 8 0 -1.348213 0.000595 1.567450 17 6 0 -0.682891 -1.286571 -0.687748 18 1 0 -0.978680 -1.403922 -1.746376 19 1 0 -0.791699 -2.295538 -0.258445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403735 0.000000 3 C 2.405734 1.390608 0.000000 4 C 2.788819 2.443048 1.425609 0.000000 5 C 2.433257 2.830116 2.443026 1.390609 0.000000 6 C 1.395786 2.433246 2.788789 2.405744 1.403738 7 H 1.089589 2.158240 3.390785 3.877615 3.417943 8 H 2.167165 1.087950 2.159615 3.435187 3.918041 9 H 3.418164 3.918041 3.435172 2.159616 1.087951 10 H 2.156737 3.417932 3.877584 3.390791 2.158240 11 C 4.249347 3.725401 2.430222 1.496011 2.568461 12 H 4.910307 4.292196 2.958757 2.180055 3.237149 13 H 4.811968 4.538538 3.363468 2.183537 2.757696 14 S 4.606968 3.731804 2.513237 2.513210 3.731732 15 O 6.006377 5.032823 3.777125 3.777188 5.032895 16 O 4.491570 3.855023 3.005683 3.005545 3.854735 17 C 3.803323 2.568423 1.495998 2.430213 3.725359 18 H 4.493668 3.237086 2.180056 2.958818 4.292270 19 H 4.092187 2.757656 2.183530 3.363443 4.538449 6 7 8 9 10 6 C 0.000000 7 H 2.156740 0.000000 8 H 3.418159 2.487685 0.000000 9 H 2.167163 4.314306 5.005946 0.000000 10 H 1.089589 2.481982 4.314303 2.487675 0.000000 11 C 3.803374 5.331296 4.580621 2.846461 4.694325 12 H 4.493693 5.995560 5.077745 3.425273 5.383317 13 H 4.092274 5.870712 5.468124 2.630113 4.803120 14 S 4.606925 5.581223 4.271914 4.271815 5.581155 15 O 6.006394 6.978185 5.447446 5.447577 6.978207 16 O 4.491427 5.339079 4.379888 4.379447 5.338852 17 C 4.249279 4.694274 2.846420 4.580591 5.331218 18 H 4.910333 5.383269 3.425137 5.077859 5.995594 19 H 4.811846 4.803034 2.630099 5.468038 5.870566 11 12 13 14 15 11 C 0.000000 12 H 1.105418 0.000000 13 H 1.101886 1.744682 0.000000 14 S 1.800794 2.445471 2.475930 0.000000 15 O 2.694948 2.887005 3.192508 1.441556 0.000000 16 O 2.680401 3.618002 2.985688 1.445607 2.463579 17 C 2.572885 2.905891 3.609202 1.800789 2.694760 18 H 2.905898 2.807070 3.991396 2.445436 2.886753 19 H 3.609204 3.991396 4.591031 2.475931 3.192237 16 17 18 19 16 O 0.000000 17 C 2.680553 0.000000 18 H 3.618102 1.105422 0.000000 19 H 2.985939 1.101887 1.744672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3840611 0.7495940 0.6772815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9316393710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833822107591E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621591 0.000018680 -0.003078745 2 6 0.000191998 -0.000035261 0.000337086 3 6 -0.000782583 -0.000073083 0.003452411 4 6 -0.000782769 0.000073221 0.003451457 5 6 0.000191471 0.000035991 0.000334490 6 6 0.001621609 -0.000017516 -0.003080310 7 1 0.000230369 0.000010466 -0.000503165 8 1 0.000023178 -0.000002156 0.000008565 9 1 0.000023072 0.000002208 0.000008166 10 1 0.000230373 -0.000010361 -0.000503434 11 6 -0.000166291 0.001772497 0.003946992 12 1 0.000132213 0.000610686 0.000427488 13 1 0.000033814 -0.000071205 0.000731552 14 16 -0.002233345 -0.000002686 -0.003392313 15 8 0.000040315 0.000006559 -0.005438276 16 8 -0.000374944 -0.000005824 -0.001809988 17 6 -0.000166269 -0.001772890 0.003948528 18 1 0.000132293 -0.000610741 0.000427849 19 1 0.000033907 0.000071415 0.000731647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438276 RMS 0.001564061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006616065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.10576 # 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 2.928805 -0.697821 0.357829 2 6 0 1.818609 -1.415251 -0.114771 3 6 0 0.686955 -0.713072 -0.513770 4 6 0 0.686978 0.712830 -0.514041 5 6 0 1.818638 1.415090 -0.115201 6 6 0 2.928807 0.697770 0.357641 7 1 0 3.791127 -1.240864 0.743471 8 1 0 1.827362 -2.503170 -0.116130 9 1 0 1.827429 2.503008 -0.116881 10 1 0 3.791122 1.240910 0.743161 11 6 0 -0.683099 1.291161 -0.676462 12 1 0 -0.974304 1.424113 -1.734252 13 1 0 -0.790435 2.294821 -0.233296 14 16 0 -1.627945 0.000087 0.145124 15 8 0 -3.010213 -0.000162 -0.263740 16 8 0 -1.350517 0.000582 1.563896 17 6 0 -0.683144 -1.291419 -0.675826 18 1 0 -0.974429 -1.424889 -1.733532 19 1 0 -0.790500 -2.294860 -0.232166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403778 0.000000 3 C 2.405371 1.390286 0.000000 4 C 2.788527 2.443099 1.425902 0.000000 5 C 2.433232 2.830341 2.443079 1.390287 0.000000 6 C 1.395591 2.433222 2.788499 2.405380 1.403781 7 H 1.089593 2.158198 3.390442 3.877370 3.417911 8 H 2.167279 1.087954 2.159420 3.435326 3.918269 9 H 3.418141 3.918269 3.435312 2.159421 1.087955 10 H 2.156560 3.417901 3.877341 3.390448 2.158198 11 C 4.251077 3.728096 2.433200 1.495980 2.566916 12 H 4.910567 4.299426 2.969329 2.180526 3.228302 13 H 4.810206 4.537157 3.362851 2.182719 2.755928 14 S 4.614790 3.734897 2.510279 2.510252 3.734827 15 O 6.012072 5.034102 3.773567 3.773622 5.034164 16 O 4.500551 3.855627 2.996213 2.996081 3.855353 17 C 3.803549 2.566882 1.495968 2.433192 3.728057 18 H 4.487500 3.228241 2.180528 2.969390 4.299500 19 H 4.090460 2.755892 2.182711 3.362825 4.537070 6 7 8 9 10 6 C 0.000000 7 H 2.156562 0.000000 8 H 3.418136 2.487710 0.000000 9 H 2.167277 4.314266 5.006177 0.000000 10 H 1.089594 2.481774 4.314263 2.487701 0.000000 11 C 3.803596 5.333484 4.584030 2.843317 4.694306 12 H 4.487523 5.995877 5.088340 3.410221 5.374051 13 H 4.090543 5.869059 5.466928 2.628708 4.801548 14 S 4.614749 5.591450 4.274774 4.274677 5.591384 15 O 6.012086 6.986561 5.448758 5.448872 6.986578 16 O 4.500415 5.352642 4.380659 4.380238 5.352427 17 C 4.251014 4.694258 2.843280 4.584002 5.333411 18 H 4.910594 5.374005 3.410090 5.088452 5.995913 19 H 4.810088 4.801466 2.628699 5.466843 5.868917 11 12 13 14 15 11 C 0.000000 12 H 1.105168 0.000000 13 H 1.102384 1.744938 0.000000 14 S 1.798502 2.446865 2.471928 0.000000 15 O 2.693198 2.887194 3.193006 1.441470 0.000000 16 O 2.670253 3.611892 2.967680 1.445643 2.468774 17 C 2.582580 2.929020 3.615033 1.798498 2.693030 18 H 2.929027 2.849002 4.015072 2.446832 2.886963 19 H 3.615035 4.015072 4.589681 2.471931 3.192767 16 17 18 19 16 O 0.000000 17 C 2.670395 0.000000 18 H 3.611986 1.105171 0.000000 19 H 2.967913 1.102385 1.744930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917245 0.7493714 0.6757186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9498949508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.841986831186E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001712425 0.000011450 -0.002945377 2 6 0.000348200 0.000008199 0.000344691 3 6 -0.000494211 -0.000055137 0.003001238 4 6 -0.000494247 0.000055184 0.003000235 5 6 0.000347843 -0.000007529 0.000342114 6 6 0.001712499 -0.000010413 -0.002946793 7 1 0.000225475 0.000009642 -0.000480862 8 1 0.000028338 0.000000927 0.000029795 9 1 0.000028251 -0.000000870 0.000029394 10 1 0.000225477 -0.000009559 -0.000481100 11 6 -0.000032293 0.001347867 0.003405150 12 1 0.000121981 0.000477743 0.000369056 13 1 0.000032372 -0.000068345 0.000598098 14 16 -0.002377953 -0.000001988 -0.002477359 15 8 -0.000029983 0.000005809 -0.005018079 16 8 -0.001476158 -0.000005545 -0.001144298 17 6 -0.000032476 -0.001348166 0.003406516 18 1 0.000122044 -0.000477808 0.000369369 19 1 0.000032416 0.000068537 0.000598212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018079 RMS 0.001398985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471855 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.34978 # 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 2.935075 -0.697730 0.347504 2 6 0 1.820051 -1.415263 -0.113602 3 6 0 0.685546 -0.713181 -0.503677 4 6 0 0.685568 0.712939 -0.503951 5 6 0 1.820080 1.415104 -0.114042 6 6 0 2.935077 0.697682 0.347311 7 1 0 3.801492 -1.240810 0.723803 8 1 0 1.828694 -2.503194 -0.114634 9 1 0 1.828757 2.503034 -0.115402 10 1 0 3.801488 1.240859 0.723483 11 6 0 -0.682974 1.295221 -0.664949 12 1 0 -0.969864 1.442380 -1.721839 13 1 0 -0.789171 2.293848 -0.209270 14 16 0 -1.631157 0.000085 0.142318 15 8 0 -3.010357 -0.000147 -0.276749 16 8 0 -1.355788 0.000567 1.561541 17 6 0 -0.683020 -1.295480 -0.664308 18 1 0 -0.969987 -1.443161 -1.721108 19 1 0 -0.789235 -2.293880 -0.208133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403835 0.000000 3 C 2.405230 1.390028 0.000000 4 C 2.788414 2.443086 1.426120 0.000000 5 C 2.433168 2.830367 2.443068 1.390029 0.000000 6 C 1.395413 2.433159 2.788388 2.405239 1.403838 7 H 1.089594 2.158192 3.390313 3.877306 3.417873 8 H 2.167337 1.087965 2.159233 3.435377 3.918307 9 H 3.418057 3.918307 3.435364 2.159234 1.087966 10 H 2.156424 3.417864 3.877279 3.390318 2.158191 11 C 4.252904 3.730394 2.435679 1.495954 2.565764 12 H 4.910276 4.305366 2.978380 2.180778 3.220178 13 H 4.809319 4.535934 3.362096 2.181963 2.754895 14 S 4.623800 3.738922 2.508619 2.508593 3.738855 15 O 6.018678 5.036071 3.770890 3.770938 5.036122 16 O 4.513647 3.859615 2.990251 2.990127 3.859355 17 C 3.804167 2.565734 1.495944 2.435672 3.730358 18 H 4.481555 3.220119 2.180779 2.978439 4.305440 19 H 4.089855 2.754864 2.181956 3.362070 4.535850 6 7 8 9 10 6 C 0.000000 7 H 2.156426 0.000000 8 H 3.418053 2.487674 0.000000 9 H 2.167335 4.314199 5.006227 0.000000 10 H 1.089594 2.481670 4.314197 2.487666 0.000000 11 C 3.804210 5.335777 4.586858 2.840705 4.694795 12 H 4.481577 5.995541 5.097312 3.396750 5.365260 13 H 4.089933 5.868443 5.465691 2.627949 4.801351 14 S 4.623761 5.602823 4.278200 4.278105 5.602759 15 O 6.018688 6.995830 5.450498 5.450594 6.995842 16 O 4.513518 5.370322 4.383982 4.383583 5.370117 17 C 4.252846 4.694751 2.840672 4.586833 5.335710 18 H 4.910305 5.365217 3.396623 5.097422 5.995579 19 H 4.809206 4.801274 2.627947 5.465607 5.868307 11 12 13 14 15 11 C 0.000000 12 H 1.104980 0.000000 13 H 1.102804 1.745140 0.000000 14 S 1.796694 2.447980 2.468584 0.000000 15 O 2.691726 2.886656 3.193843 1.441461 0.000000 16 O 2.661966 3.606708 2.952281 1.445691 2.473238 17 C 2.590701 2.948988 3.619614 1.796691 2.691577 18 H 2.948997 2.885541 4.035292 2.447950 2.886446 19 H 3.619615 4.035290 4.587728 2.468587 3.193634 16 17 18 19 16 O 0.000000 17 C 2.662096 0.000000 18 H 3.606796 1.104983 0.000000 19 H 2.952493 1.102805 1.745132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990344 0.7486104 0.6738896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9339354042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000378 0.000000 0.000411 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849315629324E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.91D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746674 0.000005665 -0.002816565 2 6 0.000472115 0.000033356 0.000315380 3 6 -0.000272911 -0.000041109 0.002650940 4 6 -0.000272860 0.000041134 0.002649950 5 6 0.000471898 -0.000032758 0.000312830 6 6 0.001746795 -0.000004802 -0.002817892 7 1 0.000217105 0.000009096 -0.000457884 8 1 0.000034869 0.000002927 0.000038440 9 1 0.000034801 -0.000002872 0.000038042 10 1 0.000217109 -0.000009034 -0.000458103 11 6 0.000067587 0.001007111 0.002978697 12 1 0.000112125 0.000372227 0.000317441 13 1 0.000029805 -0.000061499 0.000493829 14 16 -0.002395261 -0.000001468 -0.001770109 15 8 -0.000033525 0.000005096 -0.004643100 16 8 -0.002385638 -0.000005148 -0.000623370 17 6 0.000067312 -0.001007303 0.002979827 18 1 0.000112181 -0.000372290 0.000317702 19 1 0.000029818 0.000061673 0.000493944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643100 RMS 0.001288570 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005936627 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.59383 # 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 2.941931 -0.697650 0.336785 2 6 0 1.822026 -1.415210 -0.112497 3 6 0 0.684749 -0.713255 -0.493918 4 6 0 0.684772 0.713014 -0.494196 5 6 0 1.822054 1.415052 -0.112946 6 6 0 2.941933 0.697605 0.336588 7 1 0 3.812389 -1.240795 0.703533 8 1 0 1.830430 -2.503157 -0.112830 9 1 0 1.830491 2.502999 -0.113616 10 1 0 3.812386 1.240847 0.703204 11 6 0 -0.682510 1.298509 -0.653927 12 1 0 -0.965328 1.457931 -1.710011 13 1 0 -0.787880 2.292675 -0.187584 14 16 0 -1.634610 0.000083 0.140170 15 8 0 -3.010475 -0.000133 -0.289873 16 8 0 -1.363844 0.000553 1.560319 17 6 0 -0.682558 -1.298769 -0.653282 18 1 0 -0.965449 -1.458715 -1.709271 19 1 0 -0.787944 -2.292700 -0.186441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403900 0.000000 3 C 2.405240 1.389827 0.000000 4 C 2.788417 2.443026 1.426269 0.000000 5 C 2.433083 2.830262 2.443010 1.389828 0.000000 6 C 1.395255 2.433076 2.788395 2.405248 1.403902 7 H 1.089590 2.158210 3.390327 3.877359 3.417835 8 H 2.167358 1.087979 2.159064 3.435364 3.918218 9 H 3.417940 3.918218 3.435353 2.159065 1.087980 10 H 2.156323 3.417827 3.877335 3.390331 2.158210 11 C 4.254731 3.732307 2.437662 1.495921 2.564973 12 H 4.909438 4.310027 2.985915 2.180812 3.212780 13 H 4.809210 4.534937 3.361264 2.181294 2.754550 14 S 4.633597 3.743691 2.508056 2.508032 3.743626 15 O 6.025809 5.038548 3.768934 3.768975 5.038590 16 O 4.530366 3.866841 2.987665 2.987550 3.866597 17 C 3.805062 2.564946 1.495912 2.437656 3.732274 18 H 4.475845 3.212724 2.180814 2.985974 4.310101 19 H 4.090222 2.754523 2.181287 3.361238 4.534856 6 7 8 9 10 6 C 0.000000 7 H 2.156325 0.000000 8 H 3.417937 2.487603 0.000000 9 H 2.167357 4.314122 5.006156 0.000000 10 H 1.089591 2.481642 4.314119 2.487595 0.000000 11 C 3.805101 5.338060 4.589152 2.838646 4.695660 12 H 4.475864 5.994573 5.104652 3.384857 5.356985 13 H 4.090295 5.868728 5.464534 2.627846 4.802322 14 S 4.633559 5.614887 4.282140 4.282047 5.614826 15 O 6.025816 7.005539 5.452599 5.452678 7.005546 16 O 4.530244 5.391513 4.389917 4.389541 5.391320 17 C 4.254678 4.695621 2.838617 4.589128 5.337999 18 H 4.909470 5.356944 3.384734 5.104760 5.994613 19 H 4.809102 4.802251 2.627849 5.464452 5.868599 11 12 13 14 15 11 C 0.000000 12 H 1.104860 0.000000 13 H 1.103152 1.745300 0.000000 14 S 1.795270 2.448761 2.465837 0.000000 15 O 2.690433 2.885372 3.194897 1.441507 0.000000 16 O 2.655521 3.602475 2.939510 1.445731 2.476814 17 C 2.597278 2.965810 3.623043 1.795267 2.690301 18 H 2.965820 2.916646 4.052159 2.448734 2.885183 19 H 3.623043 4.052155 4.585375 2.465841 3.194715 16 17 18 19 16 O 0.000000 17 C 2.655639 0.000000 18 H 3.602554 1.104863 0.000000 19 H 2.939700 1.103153 1.745294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4058867 0.7473985 0.6718684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8887639145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856064932145E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001738445 0.000001292 -0.002694119 2 6 0.000563800 0.000046015 0.000264720 3 6 -0.000109705 -0.000030022 0.002381371 4 6 -0.000109609 0.000030074 0.002380432 5 6 0.000563700 -0.000045496 0.000262222 6 6 0.001738611 -0.000000620 -0.002695399 7 1 0.000207079 0.000008623 -0.000435196 8 1 0.000041287 0.000004056 0.000038603 9 1 0.000041240 -0.000004004 0.000038214 10 1 0.000207088 -0.000008586 -0.000435402 11 6 0.000141396 0.000750708 0.002655600 12 1 0.000103268 0.000292878 0.000275254 13 1 0.000027798 -0.000053476 0.000415801 14 16 -0.002346741 -0.000001096 -0.001232234 15 8 0.000000515 0.000004416 -0.004331417 16 8 -0.003080374 -0.000004682 -0.000236289 17 6 0.000141093 -0.000750781 0.002656473 18 1 0.000103318 -0.000292931 0.000275466 19 1 0.000027792 0.000053632 0.000415901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331417 RMS 0.001217467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005227396 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 6.83796 # 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 2.949120 -0.697582 0.325887 2 6 0 1.824438 -1.415118 -0.111554 3 6 0 0.684470 -0.713298 -0.484531 4 6 0 0.684492 0.713057 -0.484813 5 6 0 1.824467 1.414963 -0.112013 6 6 0 2.949123 0.697539 0.325684 7 1 0 3.823483 -1.240805 0.683086 8 1 0 1.832561 -2.503082 -0.111038 9 1 0 1.832621 2.502927 -0.111843 10 1 0 3.823482 1.240860 0.682747 11 6 0 -0.681765 1.301131 -0.643390 12 1 0 -0.960784 1.471084 -1.698784 13 1 0 -0.786563 2.291388 -0.168007 14 16 0 -1.638173 0.000082 0.138602 15 8 0 -3.010473 -0.000121 -0.302956 16 8 0 -1.374234 0.000539 1.560059 17 6 0 -0.681814 -1.301390 -0.642742 18 1 0 -0.960903 -1.471872 -1.698035 19 1 0 -0.786627 -2.291406 -0.166859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403966 0.000000 3 C 2.405340 1.389673 0.000000 4 C 2.788489 2.442935 1.426355 0.000000 5 C 2.432991 2.830082 2.442920 1.389674 0.000000 6 C 1.395120 2.432984 2.788469 2.405347 1.403968 7 H 1.089585 2.158244 3.390427 3.877477 3.417800 8 H 2.167358 1.087995 2.158921 3.435305 3.918054 9 H 3.417811 3.918054 3.435296 2.158921 1.087995 10 H 2.156250 3.417793 3.877456 3.390431 2.158244 11 C 4.256486 3.733887 2.439213 1.495873 2.564472 12 H 4.908131 4.313575 2.992123 2.180658 3.206028 13 H 4.809698 4.534171 3.360396 2.180710 2.754765 14 S 4.643820 3.749006 2.508361 2.508337 3.748943 15 O 6.033128 5.041351 3.767518 3.767554 5.041385 16 O 4.549939 3.876839 2.988005 2.987899 3.876611 17 C 3.806114 2.564448 1.495866 2.439208 3.733858 18 H 4.470354 3.205974 2.180660 2.992181 4.313649 19 H 4.091318 2.754742 2.180703 3.360370 4.534092 6 7 8 9 10 6 C 0.000000 7 H 2.156252 0.000000 8 H 3.417808 2.487518 0.000000 9 H 2.167356 4.314044 5.006010 0.000000 10 H 1.089585 2.481665 4.314042 2.487512 0.000000 11 C 3.806149 5.340247 4.590999 2.837075 4.696757 12 H 4.470371 5.993068 5.110550 3.374344 5.349196 13 H 4.091385 5.869691 5.463516 2.628313 4.804155 14 S 4.643783 5.627251 4.286507 4.286417 5.627193 15 O 6.033133 7.015307 5.454964 5.455028 7.015311 16 O 4.549825 5.415375 4.398207 4.397855 5.415194 17 C 4.256438 4.696722 2.837051 4.590977 5.340192 18 H 4.908165 5.349157 3.374226 5.110657 5.993111 19 H 4.809596 4.804091 2.628321 5.463435 5.869569 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 H 1.103440 1.745431 0.000000 14 S 1.794145 2.449222 2.463602 0.000000 15 O 2.689243 2.883401 3.196091 1.441590 0.000000 16 O 2.650705 3.599098 2.929089 1.445754 2.479537 17 C 2.602521 2.979877 3.625521 1.794143 2.689128 18 H 2.979889 2.942956 4.066141 2.449199 2.883233 19 H 3.625521 4.066136 4.582794 2.463605 3.195935 16 17 18 19 16 O 0.000000 17 C 2.650811 0.000000 18 H 3.599168 1.104807 0.000000 19 H 2.929256 1.103441 1.745425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122350 0.7458459 0.6697281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8207674298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862417514565E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001701990 -0.000001949 -0.002579518 2 6 0.000626792 0.000051363 0.000205618 3 6 0.000006741 -0.000021272 0.002172271 4 6 0.000006858 0.000021374 0.002171406 5 6 0.000626792 -0.000050917 0.000203189 6 6 0.001702200 0.000002428 -0.002580770 7 1 0.000196569 0.000008111 -0.000413458 8 1 0.000046677 0.000004565 0.000034084 9 1 0.000046649 -0.000004518 0.000033705 10 1 0.000196584 -0.000008096 -0.000413661 11 6 0.000193870 0.000566180 0.002418232 12 1 0.000095533 0.000235605 0.000243280 13 1 0.000026694 -0.000046496 0.000359321 14 16 -0.002268259 -0.000000838 -0.000830542 15 8 0.000053508 0.000003781 -0.004082019 16 8 -0.003575026 -0.000004195 0.000037159 17 6 0.000193572 -0.000566122 0.002418861 18 1 0.000095580 -0.000235638 0.000243445 19 1 0.000026675 0.000046635 0.000359398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082019 RMS 0.001170196 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004586397 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.08217 # 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 2.956446 -0.697524 0.314955 2 6 0 1.827184 -1.415007 -0.110823 3 6 0 0.684596 -0.713315 -0.475508 4 6 0 0.684619 0.713074 -0.475794 5 6 0 1.827213 1.414853 -0.111293 6 6 0 2.956450 0.697483 0.314747 7 1 0 3.834536 -1.240831 0.662743 8 1 0 1.835035 -2.502987 -0.109456 9 1 0 1.835094 2.502834 -0.110280 10 1 0 3.834536 1.240887 0.662393 11 6 0 -0.680801 1.303228 -0.633254 12 1 0 -0.956299 1.482332 -1.688058 13 1 0 -0.785206 2.290037 -0.150119 14 16 0 -1.641760 0.000080 0.137513 15 8 0 -3.010292 -0.000109 -0.315934 16 8 0 -1.386435 0.000526 1.560546 17 6 0 -0.680851 -1.303487 -0.632604 18 1 0 -0.956416 -1.483121 -1.687303 19 1 0 -0.785272 -2.290049 -0.148966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404030 0.000000 3 C 2.405491 1.389559 0.000000 4 C 2.788596 2.442823 1.426389 0.000000 5 C 2.432898 2.829860 2.442811 1.389560 0.000000 6 C 1.395008 2.432892 2.788579 2.405496 1.404032 7 H 1.089578 2.158287 3.390577 3.877626 3.417768 8 H 2.167345 1.088009 2.158803 3.435216 3.917848 9 H 3.417682 3.917849 3.435207 2.158803 1.088010 10 H 2.156199 3.417762 3.877608 3.390580 2.158286 11 C 4.258131 3.735201 2.440418 1.495810 2.564184 12 H 4.906466 4.316251 2.997278 2.180357 3.199794 13 H 4.810590 4.533594 3.359512 2.180198 2.755393 14 S 4.654207 3.754693 2.509315 2.509292 3.754632 15 O 6.040395 5.044322 3.766474 3.766505 5.044349 16 O 4.571585 3.889030 2.990695 2.990597 3.888817 17 C 3.807229 2.564164 1.495804 2.440414 3.735175 18 H 4.465052 3.199743 2.180359 2.997336 4.316324 19 H 4.092898 2.755373 2.180191 3.359486 4.533520 6 7 8 9 10 6 C 0.000000 7 H 2.156200 0.000000 8 H 3.417679 2.487435 0.000000 9 H 2.167344 4.313973 5.005821 0.000000 10 H 1.089578 2.481718 4.313971 2.487429 0.000000 11 C 3.807260 5.342295 4.592501 2.835892 4.697963 12 H 4.465066 5.991159 5.115300 3.364919 5.341818 13 H 4.092960 5.871098 5.462636 2.629228 4.806549 14 S 4.654172 5.639641 4.291205 4.291118 5.639585 15 O 6.040398 7.024875 5.457492 5.457544 7.024875 16 O 4.571478 5.441099 4.408441 4.408112 5.440929 17 C 4.258089 4.697933 2.835871 4.592481 5.342245 18 H 4.906501 5.341782 3.364807 5.115404 5.991203 19 H 4.810495 4.806491 2.629242 5.462558 5.870983 11 12 13 14 15 11 C 0.000000 12 H 1.104803 0.000000 13 H 1.103681 1.745543 0.000000 14 S 1.793243 2.449416 2.461771 0.000000 15 O 2.688105 2.880841 3.197385 1.441698 0.000000 16 O 2.647208 3.596414 2.920567 1.445757 2.481550 17 C 2.606716 2.991763 3.627272 1.793241 2.688005 18 H 2.991776 2.965453 4.077863 2.449395 2.880692 19 H 3.627271 4.077856 4.580086 2.461775 3.197251 16 17 18 19 16 O 0.000000 17 C 2.647302 0.000000 18 H 3.596477 1.104805 0.000000 19 H 2.920713 1.103681 1.745538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4180958 0.7440573 0.6675267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7362312104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868487342481E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648436 -0.000004310 -0.002473421 2 6 0.000666227 0.000053003 0.000146665 3 6 0.000087770 -0.000014482 0.002006876 4 6 0.000087901 0.000014650 0.002006081 5 6 0.000666314 -0.000052628 0.000144322 6 6 0.001648681 0.000004613 -0.002474654 7 1 0.000186111 0.000007563 -0.000393133 8 1 0.000050696 0.000004707 0.000027580 9 1 0.000050684 -0.000004667 0.000027216 10 1 0.000186132 -0.000007569 -0.000393334 11 6 0.000229520 0.000437342 0.002246580 12 1 0.000088794 0.000195436 0.000220373 13 1 0.000026355 -0.000041372 0.000319322 14 16 -0.002178360 -0.000000662 -0.000534747 15 8 0.000114631 0.000003200 -0.003883937 16 8 -0.003904300 -0.000003719 0.000221350 17 6 0.000229243 -0.000437155 0.002246990 18 1 0.000088837 -0.000195446 0.000220498 19 1 0.000026328 0.000041496 0.000319373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904300 RMS 0.001135317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32646 # 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 2.963782 -0.697477 0.304070 2 6 0 1.830171 -1.414884 -0.110318 3 6 0 0.685028 -0.713309 -0.466816 4 6 0 0.685051 0.713070 -0.467105 5 6 0 1.830201 1.414732 -0.110798 6 6 0 2.963786 0.697437 0.303856 7 1 0 3.845404 -1.240867 0.642648 8 1 0 1.837782 -2.502879 -0.108177 9 1 0 1.837841 2.502727 -0.109020 10 1 0 3.845406 1.240922 0.642288 11 6 0 -0.679674 1.304940 -0.623410 12 1 0 -0.951913 1.492179 -1.677688 13 1 0 -0.783795 2.288643 -0.133460 14 16 0 -1.645325 0.000079 0.136803 15 8 0 -3.009901 -0.000099 -0.328802 16 8 0 -1.399976 0.000514 1.561574 17 6 0 -0.679725 -1.305198 -0.622758 18 1 0 -0.952028 -1.492968 -1.676927 19 1 0 -0.783862 -2.288649 -0.132305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404088 0.000000 3 C 2.405667 1.389479 0.000000 4 C 2.788721 2.442700 1.426379 0.000000 5 C 2.432807 2.829616 2.442689 1.389479 0.000000 6 C 1.394915 2.432802 2.788706 2.405672 1.404089 7 H 1.089571 2.158333 3.390753 3.877789 3.417738 8 H 2.167324 1.088023 2.158709 3.435104 3.917619 9 H 3.417557 3.917619 3.435097 2.158709 1.088023 10 H 2.156165 3.417733 3.877773 3.390756 2.158333 11 C 4.259655 3.736312 2.441365 1.495733 2.564039 12 H 4.904551 4.318293 3.001660 2.179948 3.193947 13 H 4.811723 4.533152 3.358614 2.179739 2.756303 14 S 4.664593 3.760620 2.510741 2.510720 3.760562 15 O 6.047458 5.047341 3.765662 3.765689 5.047361 16 O 4.594658 3.902874 2.995188 2.995098 3.902676 17 C 3.808343 2.564021 1.495727 2.441362 3.736288 18 H 4.459901 3.193899 2.179951 3.001716 4.318365 19 H 4.094763 2.756287 2.179732 3.358588 4.533081 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417555 2.487359 0.000000 9 H 2.167323 4.313909 5.005606 0.000000 10 H 1.089571 2.481789 4.313907 2.487355 0.000000 11 C 3.808370 5.344189 4.593749 2.834991 4.699196 12 H 4.459914 5.988968 5.119204 3.356286 5.334762 13 H 4.094819 5.872756 5.461867 2.630476 4.809262 14 S 4.664560 5.651896 4.296143 4.296059 5.651843 15 O 6.047458 7.034090 5.460092 5.460133 7.034087 16 O 4.594559 5.468039 4.420195 4.419888 5.467881 17 C 4.259617 4.699168 2.834974 4.593731 5.344145 18 H 4.904588 5.334729 3.356179 5.119305 5.989014 19 H 4.811634 4.809210 2.630493 5.461791 5.872648 11 12 13 14 15 11 C 0.000000 12 H 1.104842 0.000000 13 H 1.103886 1.745641 0.000000 14 S 1.792502 2.449399 2.460244 0.000000 15 O 2.686983 2.877794 3.198758 1.441824 0.000000 16 O 2.644714 3.594251 2.913478 1.445742 2.483019 17 C 2.610137 3.002045 3.628490 1.792502 2.686896 18 H 3.002060 2.985147 4.087931 2.449381 2.877662 19 H 3.628487 4.087922 4.577293 2.460247 3.198644 16 17 18 19 16 O 0.000000 17 C 2.644797 0.000000 18 H 3.594306 1.104843 0.000000 19 H 2.913605 1.103887 1.745636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235201 0.7421164 0.6653044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6403862542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874339058074E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585329 -0.000006059 -0.002375717 2 6 0.000687392 0.000052992 0.000092556 3 6 0.000143036 -0.000009297 0.001872721 4 6 0.000143171 0.000009533 0.001872002 5 6 0.000687552 -0.000052679 0.000090311 6 6 0.001585603 0.000006201 -0.002376931 7 1 0.000175912 0.000007029 -0.000374433 8 1 0.000053359 0.000004675 0.000020691 9 1 0.000053361 -0.000004641 0.000020343 10 1 0.000175937 -0.000007054 -0.000374631 11 6 0.000252542 0.000349136 0.002122425 12 1 0.000082859 0.000167793 0.000204499 13 1 0.000026525 -0.000037993 0.000291320 14 16 -0.002085647 -0.000000536 -0.000318983 15 8 0.000178120 0.000002676 -0.003723881 16 8 -0.004106736 -0.000003278 0.000339124 17 6 0.000252291 -0.000348827 0.002122646 18 1 0.000082901 -0.000167779 0.000204593 19 1 0.000026494 0.000038107 0.000291343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106736 RMS 0.001106049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003816415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.57079 # 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 2.971048 -0.697440 0.293265 2 6 0 1.833324 -1.414755 -0.110029 3 6 0 0.685684 -0.713287 -0.458408 4 6 0 0.685708 0.713048 -0.458700 5 6 0 1.833355 1.414605 -0.110519 6 6 0 2.971054 0.697400 0.293045 7 1 0 3.856013 -1.240908 0.622854 8 1 0 1.840737 -2.502763 -0.107227 9 1 0 1.840797 2.502613 -0.108089 10 1 0 3.856018 1.240963 0.622483 11 6 0 -0.678428 1.306379 -0.613749 12 1 0 -0.947648 1.501056 -1.667527 13 1 0 -0.782315 2.287211 -0.117625 14 16 0 -1.648842 0.000078 0.136383 15 8 0 -3.009282 -0.000091 -0.341583 16 8 0 -1.414487 0.000504 1.562975 17 6 0 -0.678480 -1.306635 -0.613097 18 1 0 -0.947761 -1.501845 -1.666762 19 1 0 -0.782384 -2.287211 -0.116469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404138 0.000000 3 C 2.405858 1.389426 0.000000 4 C 2.788854 2.442569 1.426335 0.000000 5 C 2.432718 2.829360 2.442560 1.389426 0.000000 6 C 1.394840 2.432714 2.788841 2.405862 1.404139 7 H 1.089564 2.158381 3.390944 3.877955 3.417709 8 H 2.167299 1.088036 2.158634 3.434977 3.917376 9 H 3.417439 3.917376 3.434970 2.158634 1.088036 10 H 2.156145 3.417704 3.877942 3.390946 2.158381 11 C 4.261061 3.737272 2.442126 1.495643 2.563982 12 H 4.902475 4.319903 3.005504 2.179466 3.188374 13 H 4.812972 4.532789 3.357698 2.179315 2.757394 14 S 4.674882 3.766690 2.512504 2.512483 3.766635 15 O 6.054228 5.050320 3.764980 3.765002 5.050335 16 O 4.618680 3.917930 3.001034 3.000952 3.917747 17 C 3.809418 2.563968 1.495639 2.442124 3.737251 18 H 4.454866 3.188329 2.179469 3.005559 4.319974 19 H 4.096768 2.757381 2.179308 3.357673 4.532721 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417437 2.487294 0.000000 9 H 2.167298 4.313853 5.005376 0.000000 10 H 1.089564 2.481871 4.313851 2.487290 0.000000 11 C 3.809442 5.345934 4.594814 2.834284 4.700399 12 H 4.454877 5.986599 5.122518 3.348192 5.327945 13 H 4.096819 5.874523 5.461168 2.631959 4.812123 14 S 4.674851 5.663932 4.301247 4.301166 5.663883 15 O 6.054227 7.042872 5.462690 5.462721 7.042867 16 O 4.618588 5.495735 4.433103 4.432819 5.495588 17 C 4.261027 4.700375 2.834269 4.594798 5.345894 18 H 4.902513 5.327915 3.348091 5.122617 5.986646 19 H 4.812889 4.812076 2.631979 5.461095 5.874422 11 12 13 14 15 11 C 0.000000 12 H 1.104910 0.000000 13 H 1.104066 1.745730 0.000000 14 S 1.791877 2.449224 2.458935 0.000000 15 O 2.685856 2.874353 3.200201 1.441960 0.000000 16 O 2.642957 3.592456 2.907419 1.445714 2.484092 17 C 2.613014 3.011213 3.629325 1.791877 2.685780 18 H 3.011228 3.002900 4.096845 2.449208 2.874236 19 H 3.629322 4.096835 4.574421 2.458938 3.200104 16 17 18 19 16 O 0.000000 17 C 2.643030 0.000000 18 H 3.592505 1.104912 0.000000 19 H 2.907529 1.104067 1.745726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285686 0.7400849 0.6630868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5371911965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880007634906E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.75D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517515 -0.000007363 -0.002285775 2 6 0.000694866 0.000052330 0.000045259 3 6 0.000179965 -0.000005395 0.001761065 4 6 0.000180102 0.000005697 0.001760417 5 6 0.000695082 -0.000052071 0.000043120 6 6 0.001517811 0.000007362 -0.002286962 7 1 0.000166048 0.000006545 -0.000357358 8 1 0.000054844 0.000004571 0.000014242 9 1 0.000054858 -0.000004542 0.000013912 10 1 0.000166077 -0.000006586 -0.000357554 11 6 0.000266445 0.000289448 0.002031173 12 1 0.000077569 0.000148994 0.000193653 13 1 0.000026964 -0.000035948 0.000271746 14 16 -0.001993752 -0.000000439 -0.000162486 15 8 0.000240947 0.000002207 -0.003590222 16 8 -0.004216101 -0.000002880 0.000409067 17 6 0.000266221 -0.000289025 0.002031242 18 1 0.000077608 -0.000148957 0.000193720 19 1 0.000026931 0.000036053 0.000271743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216101 RMS 0.001078950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81514 # 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 2.978200 -0.697410 0.282549 2 6 0 1.836587 -1.414623 -0.109937 3 6 0 0.686504 -0.713250 -0.450240 4 6 0 0.686528 0.713013 -0.450535 5 6 0 1.836619 1.414473 -0.110437 6 6 0 2.978208 0.697370 0.282324 7 1 0 3.866332 -1.240953 0.603360 8 1 0 1.843842 -2.502642 -0.106592 9 1 0 1.843904 2.502493 -0.107473 10 1 0 3.866339 1.241006 0.602978 11 6 0 -0.677096 1.307633 -0.604186 12 1 0 -0.943512 1.509299 -1.657456 13 1 0 -0.780762 2.285735 -0.102296 14 16 0 -1.652299 0.000078 0.136185 15 8 0 -3.008429 -0.000084 -0.354303 16 8 0 -1.429698 0.000494 1.564620 17 6 0 -0.677149 -1.307887 -0.603533 18 1 0 -0.943622 -1.510085 -1.656688 19 1 0 -0.780832 -2.285729 -0.101141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404179 0.000000 3 C 2.406056 1.389396 0.000000 4 C 2.788990 2.442432 1.426263 0.000000 5 C 2.432631 2.829096 2.442424 1.389396 0.000000 6 C 1.394780 2.432628 2.788979 2.406059 1.404180 7 H 1.089558 2.158429 3.391143 3.878121 3.417679 8 H 2.167270 1.088048 2.158576 3.434837 3.917123 9 H 3.417327 3.917124 3.434832 2.158576 1.088049 10 H 2.156136 3.417675 3.878110 3.391145 2.158429 11 C 4.262357 3.738123 2.442759 1.495544 2.563974 12 H 4.900307 4.321236 3.008994 2.178936 3.182984 13 H 4.814255 4.532462 3.356760 2.178913 2.758595 14 S 4.685022 3.772834 2.514503 2.514484 3.772782 15 O 6.060657 5.053198 3.764350 3.764369 5.053210 16 O 4.643311 3.933867 3.007889 3.007814 3.933698 17 C 3.810433 2.563962 1.495540 2.442757 3.738104 18 H 4.449918 3.182942 2.178939 3.009047 4.321305 19 H 4.098817 2.758584 2.178907 3.356736 4.532398 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417326 2.487238 0.000000 9 H 2.167270 4.313802 5.005135 0.000000 10 H 1.089558 2.481960 4.313801 2.487235 0.000000 11 C 3.810454 5.347541 4.595751 2.833699 4.701540 12 H 4.449928 5.984126 5.125445 3.340444 5.321297 13 H 4.098864 5.876304 5.460505 2.633606 4.815020 14 S 4.684994 5.675711 4.306455 4.306377 5.675664 15 O 6.060656 7.051184 5.465226 5.465249 7.051179 16 O 4.643226 5.523870 4.446876 4.446612 5.523733 17 C 4.262327 4.701520 2.833688 4.595736 5.347505 18 H 4.900345 5.321269 3.340348 5.125540 5.984173 19 H 4.814177 4.814977 2.633628 5.460435 5.876210 11 12 13 14 15 11 C 0.000000 12 H 1.105000 0.000000 13 H 1.104229 1.745813 0.000000 14 S 1.791332 2.448933 2.457779 0.000000 15 O 2.684712 2.870597 3.201714 1.442105 0.000000 16 O 2.641730 3.590911 2.902077 1.445676 2.484886 17 C 2.615521 3.019642 3.629889 1.791333 2.684647 18 H 3.019658 3.019384 4.104986 2.448920 2.870494 19 H 3.629885 4.104975 4.571464 2.457781 3.201632 16 17 18 19 16 O 0.000000 17 C 2.641794 0.000000 18 H 3.590953 1.105001 0.000000 19 H 2.902172 1.104229 1.745810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4332975 0.7380060 0.6608899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4295003863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885511865935E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.53D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001447965 -0.000008392 -0.002202699 2 6 0.000692366 0.000051448 0.000005208 3 6 0.000204015 -0.000002484 0.001665880 4 6 0.000204149 0.000002847 0.001665300 5 6 0.000692626 -0.000051236 0.000003178 6 6 0.001448276 0.000008267 -0.002203854 7 1 0.000156573 0.000006123 -0.000341808 8 1 0.000055377 0.000004454 0.000008570 9 1 0.000055399 -0.000004430 0.000008257 10 1 0.000156604 -0.000006179 -0.000341999 11 6 0.000273852 0.000249333 0.001961995 12 1 0.000072797 0.000136253 0.000186229 13 1 0.000027516 -0.000034851 0.000257917 14 16 -0.001904192 -0.000000366 -0.000049406 15 8 0.000301611 0.000001796 -0.003474071 16 8 -0.004258905 -0.000002527 0.000445194 17 6 0.000273654 -0.000248811 0.001961937 18 1 0.000072834 -0.000136196 0.000186277 19 1 0.000027482 0.000034951 0.000257894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258905 RMS 0.001052483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.05951 # 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 2.985215 -0.697387 0.271917 2 6 0 1.839918 -1.414487 -0.110020 3 6 0 0.687442 -0.713202 -0.442272 4 6 0 0.687467 0.712967 -0.442569 5 6 0 1.839951 1.414338 -0.110530 6 6 0 2.985223 0.697346 0.271686 7 1 0 3.876350 -1.241001 0.584142 8 1 0 1.847051 -2.502517 -0.106245 9 1 0 1.847114 2.502370 -0.107143 10 1 0 3.876360 1.241051 0.583750 11 6 0 -0.675701 1.308766 -0.594653 12 1 0 -0.939503 1.517152 -1.647383 13 1 0 -0.779131 2.284209 -0.087240 14 16 0 -1.655691 0.000077 0.136154 15 8 0 -3.007336 -0.000078 -0.366987 16 8 0 -1.445412 0.000485 1.566410 17 6 0 -0.675756 -1.309017 -0.594001 18 1 0 -0.939612 -1.517935 -1.646613 19 1 0 -0.779204 -2.284197 -0.086086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404213 0.000000 3 C 2.406257 1.389386 0.000000 4 C 2.789127 2.442292 1.426169 0.000000 5 C 2.432545 2.828825 2.442286 1.389386 0.000000 6 C 1.394732 2.432542 2.789118 2.406260 1.404213 7 H 1.089552 2.158475 3.391347 3.878286 3.417648 8 H 2.167238 1.088060 2.158531 3.434688 3.916864 9 H 3.417221 3.916865 3.434684 2.158531 1.088060 10 H 2.156135 3.417645 3.878276 3.391348 2.158475 11 C 4.263554 3.738892 2.443304 1.495438 2.563987 12 H 4.898092 4.322404 3.012262 2.178376 3.177712 13 H 4.815517 4.532139 3.355794 2.178525 2.759857 14 S 4.694986 3.779005 2.516668 2.516649 3.778956 15 O 6.066721 5.055933 3.763722 3.763737 5.055941 16 O 4.668318 3.950437 3.015496 3.015427 3.950281 17 C 3.811379 2.563976 1.495435 2.443302 3.738876 18 H 4.445033 3.177673 2.178379 3.012313 4.322471 19 H 4.100851 2.759849 2.178518 3.355770 4.532078 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417220 2.487190 0.000000 9 H 2.167237 4.313757 5.004887 0.000000 10 H 1.089552 2.482052 4.313756 2.487187 0.000000 11 C 3.811397 5.349022 4.596596 2.833188 4.702604 12 H 4.445041 5.981601 5.128131 3.332900 5.314765 13 H 4.100893 5.878040 5.459847 2.635366 4.817884 14 S 4.694959 5.687218 4.311721 4.311648 5.687174 15 O 6.066719 7.059014 5.467656 5.467673 7.059007 16 O 4.668239 5.552233 4.461290 4.461046 5.552106 17 C 4.263528 4.702586 2.833179 4.596583 5.348991 18 H 4.898130 5.314739 3.332810 5.128222 5.981648 19 H 4.815445 4.817846 2.635390 5.459781 5.877953 11 12 13 14 15 11 C 0.000000 12 H 1.105104 0.000000 13 H 1.104380 1.745893 0.000000 14 S 1.790845 2.448560 2.456729 0.000000 15 O 2.683547 2.866589 3.203299 1.442254 0.000000 16 O 2.640880 3.589525 2.897219 1.445632 2.485485 17 C 2.617783 3.027608 3.630257 1.790845 2.683491 18 H 3.027624 3.035088 4.112627 2.448548 2.866499 19 H 3.630253 4.112615 4.568406 2.456732 3.203230 16 17 18 19 16 O 0.000000 17 C 2.640936 0.000000 18 H 3.589561 1.105105 0.000000 19 H 2.897301 1.104380 1.745890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377540 0.7359095 0.6587233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3193276249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890862194891E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001378550 -0.000009204 -0.002125558 2 6 0.000682705 0.000050509 -0.000028005 3 6 0.000219046 -0.000000347 0.001583006 4 6 0.000219180 0.000000762 0.001582485 5 6 0.000682995 -0.000050336 -0.000029921 6 6 0.001378866 0.000008971 -0.002126674 7 1 0.000147503 0.000005768 -0.000327603 8 1 0.000055170 0.000004338 0.000003774 9 1 0.000055201 -0.000004320 0.000003479 10 1 0.000147536 -0.000005835 -0.000327789 11 6 0.000276716 0.000222367 0.001907191 12 1 0.000068473 0.000127583 0.000181062 13 1 0.000028060 -0.000034399 0.000247906 14 16 -0.001817491 -0.000000309 0.000032114 15 8 0.000359229 0.000001438 -0.003369187 16 8 -0.004254815 -0.000002213 0.000457725 17 6 0.000276540 -0.000221760 0.001907040 18 1 0.000068507 -0.000127508 0.000181094 19 1 0.000028027 0.000034495 0.000247863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254815 RMS 0.001026068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.30388 # 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 2.992078 -0.697369 0.261359 2 6 0 1.843285 -1.414349 -0.110255 3 6 0 0.688467 -0.713145 -0.434471 4 6 0 0.688493 0.712912 -0.434771 5 6 0 1.843320 1.414201 -0.110775 6 6 0 2.992089 0.697327 0.261123 7 1 0 3.886070 -1.241050 0.565170 8 1 0 1.850325 -2.502390 -0.106150 9 1 0 1.850390 2.502244 -0.107065 10 1 0 3.886083 1.241096 0.564767 11 6 0 -0.674262 1.309820 -0.585105 12 1 0 -0.935618 1.524790 -1.637241 13 1 0 -0.777424 2.282625 -0.072290 14 16 0 -1.659016 0.000077 0.136250 15 8 0 -3.006006 -0.000073 -0.379651 16 8 0 -1.461490 0.000478 1.568277 17 6 0 -0.674317 -1.310068 -0.584454 18 1 0 -0.935725 -1.525568 -1.636470 19 1 0 -0.777499 -2.282608 -0.071139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406461 1.389391 0.000000 4 C 2.789264 2.442150 1.426058 0.000000 5 C 2.432459 2.828550 2.442145 1.389391 0.000000 6 C 1.394695 2.432457 2.789257 2.406463 1.404238 7 H 1.089547 2.158519 3.391553 3.878447 3.417614 8 H 2.167202 1.088071 2.158496 3.434532 3.916600 9 H 3.417120 3.916600 3.434529 2.158496 1.088072 10 H 2.156142 3.417612 3.878439 3.391555 2.158519 11 C 4.264664 3.739602 2.443790 1.495326 2.564002 12 H 4.895862 4.323485 3.015404 2.177800 3.172511 13 H 4.816725 4.531796 3.354796 2.178143 2.761149 14 S 4.704760 3.785166 2.518945 2.518928 3.785120 15 O 6.072407 5.058495 3.763058 3.763071 5.058501 16 O 4.693538 3.967461 3.023669 3.023606 3.967317 17 C 3.812250 2.563993 1.495323 2.443789 3.739588 18 H 4.440192 3.172475 2.177804 3.015453 4.323550 19 H 4.102834 2.761143 2.178136 3.354773 4.531740 6 7 8 9 10 6 C 0.000000 7 H 2.156142 0.000000 8 H 3.417119 2.487149 0.000000 9 H 2.167202 4.313715 5.004634 0.000000 10 H 1.089547 2.482146 4.313714 2.487147 0.000000 11 C 3.812266 5.350392 4.597378 2.832713 4.703581 12 H 4.440198 5.979060 5.130681 3.325462 5.308307 13 H 4.102873 5.879696 5.459174 2.637205 4.820677 14 S 4.704735 5.698452 4.317010 4.316941 5.698411 15 O 6.072404 7.066358 5.469949 5.469961 7.066351 16 O 4.693465 5.580682 4.476178 4.475953 5.580565 17 C 4.264641 4.703566 2.832706 4.597365 5.350365 18 H 4.895900 5.308284 3.325377 5.130768 5.979106 19 H 4.816658 4.820644 2.637231 5.459111 5.879615 11 12 13 14 15 11 C 0.000000 12 H 1.105219 0.000000 13 H 1.104523 1.745970 0.000000 14 S 1.790398 2.448127 2.455753 0.000000 15 O 2.682361 2.862384 3.204958 1.442406 0.000000 16 O 2.640296 3.588233 2.892681 1.445585 2.485951 17 C 2.619889 3.035302 3.630481 1.790399 2.682313 18 H 3.035318 3.050358 4.119958 2.448117 2.862305 19 H 3.630477 4.119946 4.565233 2.455755 3.204900 16 17 18 19 16 O 0.000000 17 C 2.640345 0.000000 18 H 3.588265 1.105220 0.000000 19 H 2.892751 1.104523 1.745968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4419757 0.7338154 0.6565931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2080795144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896064864351E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001310378 -0.000009848 -0.002053460 2 6 0.000668009 0.000049568 -0.000055121 3 6 0.000227782 0.000001191 0.001509522 4 6 0.000227912 -0.000000733 0.001509058 5 6 0.000668320 -0.000049429 -0.000056924 6 6 0.001310695 0.000009524 -0.002054532 7 1 0.000138850 0.000005472 -0.000314564 8 1 0.000054412 0.000004232 -0.000000181 9 1 0.000054447 -0.000004217 -0.000000457 10 1 0.000138883 -0.000005549 -0.000314743 11 6 0.000276410 0.000204099 0.001861471 12 1 0.000064541 0.000121584 0.000177342 13 1 0.000028531 -0.000034380 0.000240356 14 16 -0.001733847 -0.000000260 0.000090718 15 8 0.000413355 0.000001128 -0.003271349 16 8 -0.004218008 -0.000001939 0.000453953 17 6 0.000276256 -0.000203420 0.001861247 18 1 0.000064574 -0.000121495 0.000177362 19 1 0.000028499 0.000034473 0.000240300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218008 RMS 0.000999557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479744 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.54826 # 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 2.998786 -0.697356 0.250864 2 6 0 1.846666 -1.414209 -0.110623 3 6 0 0.689555 -0.713082 -0.426810 4 6 0 0.689581 0.712851 -0.427113 5 6 0 1.846703 1.414062 -0.111151 6 6 0 2.998797 0.697312 0.250623 7 1 0 3.895500 -1.241099 0.546411 8 1 0 1.853635 -2.502261 -0.106272 9 1 0 1.853704 2.502115 -0.107203 10 1 0 3.895516 1.241142 0.545997 11 6 0 -0.672789 1.310828 -0.575510 12 1 0 -0.931848 1.532329 -1.626987 13 1 0 -0.775645 2.280978 -0.057336 14 16 0 -1.662274 0.000076 0.136444 15 8 0 -3.004437 -0.000069 -0.392304 16 8 0 -1.477834 0.000470 1.570167 17 6 0 -0.672845 -1.311072 -0.574860 18 1 0 -0.931953 -1.533101 -1.626215 19 1 0 -0.775722 -2.280955 -0.056189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406665 1.389410 0.000000 4 C 2.789401 2.442007 1.425933 0.000000 5 C 2.432373 2.828272 2.442002 1.389410 0.000000 6 C 1.394668 2.432371 2.789395 2.406667 1.404255 7 H 1.089542 2.158560 3.391761 3.878606 3.417578 8 H 2.167163 1.088082 2.158469 3.434371 3.916332 9 H 3.417022 3.916332 3.434368 2.158469 1.088082 10 H 2.156154 3.417576 3.878599 3.391762 2.158560 11 C 4.265695 3.740267 2.444238 1.495209 2.564006 12 H 4.893639 4.324534 3.018483 2.177218 3.167348 13 H 4.817861 4.531420 3.353762 2.177762 2.762454 14 S 4.714337 3.791293 2.521299 2.521283 3.791250 15 O 6.077710 5.060863 3.762334 3.762345 5.060867 16 O 4.718861 3.984805 3.032268 3.032211 3.984673 17 C 3.813049 2.563999 1.495207 2.444237 3.740255 18 H 4.435381 3.167314 2.177221 3.018530 4.324595 19 H 4.104750 2.762449 2.177756 3.353740 4.531367 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417021 2.487113 0.000000 9 H 2.167163 4.313676 5.004376 0.000000 10 H 1.089542 2.482241 4.313675 2.487111 0.000000 11 C 3.813062 5.351663 4.598113 2.832250 4.704471 12 H 4.435386 5.976525 5.133168 3.318061 5.301896 13 H 4.104785 5.881253 5.458469 2.639103 4.823383 14 S 4.714314 5.709416 4.322293 4.322229 5.709379 15 O 6.077707 7.073222 5.472079 5.472087 7.073215 16 O 4.718794 5.609126 4.491414 4.491207 5.609018 17 C 4.265675 4.704457 2.832245 4.598102 5.351639 18 H 4.893676 5.301874 3.317981 5.133250 5.976570 19 H 4.817800 4.823353 2.639129 5.458410 5.881178 11 12 13 14 15 11 C 0.000000 12 H 1.105341 0.000000 13 H 1.104661 1.746047 0.000000 14 S 1.789980 2.447654 2.454827 0.000000 15 O 2.681156 2.858025 3.206695 1.442559 0.000000 16 O 2.639899 3.586988 2.888347 1.445538 2.486325 17 C 2.621899 3.042857 3.630595 1.789981 2.681115 18 H 3.042873 3.065430 4.127107 2.447645 2.857956 19 H 3.630591 4.127095 4.561933 2.454829 3.206647 16 17 18 19 16 O 0.000000 17 C 2.639942 0.000000 18 H 3.587016 1.105341 0.000000 19 H 2.888407 1.104662 1.746045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4459923 0.7317375 0.6545026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0967343440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000395 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901124017116E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244089 -0.000010374 -0.001985617 2 6 0.000649878 0.000048637 -0.000076980 3 6 0.000232116 0.000002283 0.001443342 4 6 0.000232242 -0.000001789 0.001442927 5 6 0.000650198 -0.000048527 -0.000078669 6 6 0.001244402 0.000009975 -0.001986640 7 1 0.000130605 0.000005227 -0.000302515 8 1 0.000053250 0.000004134 -0.000003382 9 1 0.000053289 -0.000004123 -0.000003639 10 1 0.000130639 -0.000005313 -0.000302687 11 6 0.000273901 0.000191486 0.001821279 12 1 0.000060957 0.000117294 0.000174523 13 1 0.000028894 -0.000034647 0.000234345 14 16 -0.001653309 -0.000000218 0.000132681 15 8 0.000463775 0.000000864 -0.003177819 16 8 -0.004158542 -0.000001699 0.000439037 17 6 0.000273767 -0.000190752 0.001821002 18 1 0.000060988 -0.000117194 0.000174533 19 1 0.000028862 0.000034738 0.000234278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158542 RMS 0.000972975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.79264 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005334 -0.697347 0.240423 2 6 0 1.850043 -1.414069 -0.111103 3 6 0 0.690689 -0.713012 -0.419268 4 6 0 0.690716 0.712784 -0.419573 5 6 0 1.850082 1.413922 -0.111640 6 6 0 3.005348 0.697300 0.240176 7 1 0 3.904648 -1.241149 0.527832 8 1 0 1.856960 -2.502130 -0.106579 9 1 0 1.857031 2.501985 -0.107526 10 1 0 3.904668 1.241187 0.527408 11 6 0 -0.671292 1.311807 -0.565849 12 1 0 -0.928187 1.539849 -1.616591 13 1 0 -0.773799 2.279261 -0.042303 14 16 0 -1.665464 0.000076 0.136713 15 8 0 -3.002633 -0.000066 -0.404952 16 8 0 -1.494373 0.000464 1.572043 17 6 0 -0.671349 -1.312047 -0.565201 18 1 0 -0.928290 -1.540616 -1.615818 19 1 0 -0.773877 -2.279232 -0.041161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406869 1.389441 0.000000 4 C 2.789538 2.441863 1.425797 0.000000 5 C 2.432286 2.827991 2.441859 1.389441 0.000000 6 C 1.394647 2.432284 2.789533 2.406871 1.404265 7 H 1.089537 2.158598 3.391970 3.878761 3.417539 8 H 2.167122 1.088093 2.158450 3.434205 3.916062 9 H 3.416928 3.916062 3.434202 2.158450 1.088093 10 H 2.156171 3.417537 3.878756 3.391971 2.158598 11 C 4.266656 3.740898 2.444662 1.495089 2.563993 12 H 4.891435 4.325585 3.021544 2.176634 3.162200 13 H 4.818919 4.531000 3.352690 2.177381 2.763760 14 S 4.723717 3.797368 2.523701 2.523686 3.797328 15 O 6.082629 5.063024 3.761532 3.761542 5.063026 16 O 4.744209 4.002375 3.041195 3.041143 4.002253 17 C 3.813776 2.563987 1.495088 2.444662 3.740887 18 H 4.430591 3.162169 2.176638 3.021588 4.325644 19 H 4.106591 2.763757 2.177375 3.352669 4.530950 6 7 8 9 10 6 C 0.000000 7 H 2.156171 0.000000 8 H 3.416927 2.487082 0.000000 9 H 2.167121 4.313638 5.004115 0.000000 10 H 1.089537 2.482336 4.313637 2.487080 0.000000 11 C 3.813788 5.352845 4.598816 2.831784 4.705274 12 H 4.430595 5.974010 5.135638 3.310653 5.295509 13 H 4.106622 5.882704 5.457722 2.641046 4.825994 14 S 4.723696 5.720119 4.327551 4.327491 5.720084 15 O 6.082626 7.079612 5.474029 5.474035 7.079605 16 O 4.744148 5.637501 4.506904 4.506714 5.637402 17 C 4.266639 4.705263 2.831780 4.598806 5.352824 18 H 4.891471 5.295489 3.310579 5.135716 5.974054 19 H 4.818862 4.825968 2.641073 5.457666 5.882635 11 12 13 14 15 11 C 0.000000 12 H 1.105467 0.000000 13 H 1.104796 1.746124 0.000000 14 S 1.789584 2.447152 2.453936 0.000000 15 O 2.679934 2.853547 3.208512 1.442714 0.000000 16 O 2.639633 3.585758 2.884139 1.445491 2.486636 17 C 2.623854 3.050361 3.630622 1.789585 2.679899 18 H 3.050377 3.080465 4.134159 2.447145 2.853486 19 H 3.630617 4.134147 4.558493 2.453937 3.208472 16 17 18 19 16 O 0.000000 17 C 2.639671 0.000000 18 H 3.585782 1.105468 0.000000 19 H 2.884190 1.104797 1.746122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498270 0.7296846 0.6524540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9859703710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906042739580E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180038 -0.000010791 -0.001921344 2 6 0.000629447 0.000047715 -0.000094409 3 6 0.000233383 0.000003015 0.001382942 4 6 0.000233502 -0.000002496 0.001382571 5 6 0.000629773 -0.000047633 -0.000095984 6 6 0.001180341 0.000010331 -0.001922315 7 1 0.000122759 0.000005025 -0.000291304 8 1 0.000051803 0.000004043 -0.000005936 9 1 0.000051843 -0.000004034 -0.000006177 10 1 0.000122791 -0.000005117 -0.000291467 11 6 0.000269868 0.000182481 0.001784284 12 1 0.000057680 0.000114064 0.000172238 13 1 0.000029135 -0.000035101 0.000229252 14 16 -0.001575859 -0.000000184 0.000162527 15 8 0.000510424 0.000000640 -0.003086879 16 8 -0.004083493 -0.000001489 0.000416612 17 6 0.000269751 -0.000181703 0.001783971 18 1 0.000057708 -0.000113955 0.000172242 19 1 0.000029105 0.000035190 0.000229176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083493 RMS 0.000946403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555709 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.03702 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011725 -0.697341 0.230025 2 6 0 1.853403 -1.413927 -0.111682 3 6 0 0.691858 -0.712939 -0.411827 4 6 0 0.691886 0.712713 -0.412134 5 6 0 1.853444 1.413781 -0.112227 6 6 0 3.011740 0.697292 0.229773 7 1 0 3.913526 -1.241199 0.509409 8 1 0 1.860283 -2.501998 -0.107044 9 1 0 1.860357 2.501854 -0.108006 10 1 0 3.913549 1.241231 0.508974 11 6 0 -0.669777 1.312772 -0.556108 12 1 0 -0.924625 1.547402 -1.606034 13 1 0 -0.771889 2.277470 -0.027145 14 16 0 -1.668587 0.000075 0.137040 15 8 0 -3.000595 -0.000064 -0.417596 16 8 0 -1.511056 0.000458 1.573876 17 6 0 -0.669834 -1.313008 -0.555462 18 1 0 -0.924726 -1.548162 -1.605261 19 1 0 -0.771969 -2.277434 -0.026008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407073 1.389481 0.000000 4 C 2.789673 2.441719 1.425652 0.000000 5 C 2.432198 2.827708 2.441716 1.389481 0.000000 6 C 1.394634 2.432197 2.789669 2.407074 1.404269 7 H 1.089532 2.158633 3.392179 3.878915 3.417497 8 H 2.167077 1.088103 2.158435 3.434036 3.915789 9 H 3.416836 3.915789 3.434034 2.158435 1.088103 10 H 2.156191 3.417496 3.878910 3.392179 2.158633 11 C 4.267555 3.741503 2.445071 1.494967 2.563957 12 H 4.889258 4.326662 3.024615 2.176054 3.157053 13 H 4.819894 4.530532 3.351579 2.176997 2.765063 14 S 4.732901 3.803377 2.526133 2.526119 3.803340 15 O 6.087167 5.064967 3.760643 3.760651 5.064968 16 O 4.769530 4.020097 3.050375 3.050327 4.019986 17 C 3.814435 2.563952 1.494965 2.445071 3.741493 18 H 4.425813 3.157024 2.176058 3.024656 4.326717 19 H 4.108356 2.765061 2.176992 3.351559 4.530485 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416835 2.487054 0.000000 9 H 2.167077 4.313601 5.003853 0.000000 10 H 1.089532 2.482430 4.313600 2.487053 0.000000 11 C 3.814446 5.353949 4.599493 2.831305 4.705995 12 H 4.425816 5.971524 5.138125 3.303209 5.289133 13 H 4.108384 5.884049 5.456925 2.643029 4.828513 14 S 4.732882 5.730567 4.332767 4.332711 5.730535 15 O 6.087164 7.085536 5.475787 5.475791 7.085529 16 O 4.769474 5.665765 4.522578 4.522404 5.665675 17 C 4.267540 4.705985 2.831302 4.599484 5.353930 18 H 4.889293 5.289115 3.303140 5.138199 5.971566 19 H 4.819842 4.828491 2.643056 5.456873 5.883986 11 12 13 14 15 11 C 0.000000 12 H 1.105597 0.000000 13 H 1.104930 1.746201 0.000000 14 S 1.789203 2.446632 2.453070 0.000000 15 O 2.678700 2.848980 3.210412 1.442868 0.000000 16 O 2.639460 3.584518 2.880003 1.445445 2.486903 17 C 2.625781 3.057870 3.630574 1.789205 2.678670 18 H 3.057886 3.095564 4.141167 2.446626 2.848927 19 H 3.630569 4.141155 4.554905 2.453071 3.210378 16 17 18 19 16 O 0.000000 17 C 2.639494 0.000000 18 H 3.584538 1.105597 0.000000 19 H 2.880047 1.104930 1.746200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4534981 0.7276629 0.6504482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8762563693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910823577217E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118380 -0.000011124 -0.001860073 2 6 0.000607564 0.000046804 -0.000108152 3 6 0.000232506 0.000003474 0.001327191 4 6 0.000232620 -0.000002935 0.001326854 5 6 0.000607885 -0.000046744 -0.000109615 6 6 0.001118668 0.000010615 -0.001860988 7 1 0.000115291 0.000004857 -0.000280797 8 1 0.000050161 0.000003958 -0.000007949 9 1 0.000050203 -0.000003951 -0.000008172 10 1 0.000115322 -0.000004955 -0.000280952 11 6 0.000264780 0.000175719 0.001748988 12 1 0.000054673 0.000111465 0.000170252 13 1 0.000029253 -0.000035671 0.000224671 14 16 -0.001501430 -0.000000154 0.000183513 15 8 0.000553340 0.000000452 -0.002997495 16 8 -0.003997816 -0.000001305 0.000389231 17 6 0.000264676 -0.000174911 0.001748653 18 1 0.000054699 -0.000111350 0.000170251 19 1 0.000029225 0.000035758 0.000224591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997816 RMS 0.000919931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.28140 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017960 -0.697339 0.219663 2 6 0 1.856737 -1.413784 -0.112345 3 6 0 0.693053 -0.712861 -0.404472 4 6 0 0.693081 0.712639 -0.404781 5 6 0 1.856780 1.413639 -0.112898 6 6 0 3.017976 0.697287 0.219406 7 1 0 3.922143 -1.241249 0.491117 8 1 0 1.863589 -2.501866 -0.107642 9 1 0 1.863666 2.501722 -0.108619 10 1 0 3.922168 1.241275 0.490672 11 6 0 -0.668249 1.313732 -0.546281 12 1 0 -0.921155 1.555021 -1.595306 13 1 0 -0.769923 2.275600 -0.011834 14 16 0 -1.671644 0.000075 0.137413 15 8 0 -2.998326 -0.000062 -0.430235 16 8 0 -1.527847 0.000453 1.575645 17 6 0 -0.668307 -1.313963 -0.545637 18 1 0 -0.921255 -1.555772 -1.594532 19 1 0 -0.770005 -2.275558 -0.010701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407276 1.389529 0.000000 4 C 2.789808 2.441575 1.425500 0.000000 5 C 2.432110 2.827423 2.441573 1.389529 0.000000 6 C 1.394626 2.432109 2.789805 2.407277 1.404266 7 H 1.089528 2.158665 3.392387 3.879065 3.417453 8 H 2.167030 1.088114 2.158425 3.433864 3.915514 9 H 3.416746 3.915514 3.433862 2.158425 1.088114 10 H 2.156215 3.417452 3.879061 3.392388 2.158665 11 C 4.268397 3.742085 2.445472 1.494843 2.563898 12 H 4.887112 4.327778 3.027712 2.175481 3.151896 13 H 4.820789 4.530012 3.350428 2.176611 2.766362 14 S 4.741891 3.809311 2.528579 2.528566 3.809278 15 O 6.091327 5.066686 3.759658 3.759665 5.066687 16 O 4.794785 4.037919 3.059752 3.059708 4.037818 17 C 3.815032 2.563894 1.494841 2.445472 3.742076 18 H 4.421043 3.151869 2.175484 3.027751 4.327830 19 H 4.110051 2.766362 2.176606 3.350409 4.529969 6 7 8 9 10 6 C 0.000000 7 H 2.156215 0.000000 8 H 3.416746 2.487029 0.000000 9 H 2.167030 4.313565 5.003588 0.000000 10 H 1.089528 2.482524 4.313564 2.487028 0.000000 11 C 3.815041 5.354980 4.600151 2.830806 4.706639 12 H 4.421045 5.969072 5.140649 3.295711 5.282757 13 H 4.110076 5.885292 5.456074 2.645049 4.830948 14 S 4.741874 5.740770 4.337929 4.337878 5.740741 15 O 6.091324 7.091003 5.477345 5.477347 7.090997 16 O 4.794733 5.693893 4.538380 4.538221 5.693810 17 C 4.268383 4.706631 2.830803 4.600144 5.354964 18 H 4.887145 5.282741 3.295647 5.140718 5.969112 19 H 4.820742 4.830928 2.645076 5.456025 5.885234 11 12 13 14 15 11 C 0.000000 12 H 1.105728 0.000000 13 H 1.105063 1.746279 0.000000 14 S 1.788836 2.446100 2.452222 0.000000 15 O 2.677458 2.844348 3.212395 1.443021 0.000000 16 O 2.639352 3.583250 2.875905 1.445402 2.487139 17 C 2.627695 3.065421 3.630459 1.788837 2.677432 18 H 3.065435 3.110793 4.148162 2.446095 2.844301 19 H 3.630455 4.148150 4.551159 2.452223 3.212368 16 17 18 19 16 O 0.000000 17 C 2.639382 0.000000 18 H 3.583268 1.105728 0.000000 19 H 2.875943 1.105063 1.746278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570200 0.7256761 0.6484858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7679154668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915468791575E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059148 -0.000011389 -0.001801332 2 6 0.000584839 0.000045902 -0.000118857 3 6 0.000230123 0.000003724 0.001275216 4 6 0.000230230 -0.000003174 0.001274921 5 6 0.000585147 -0.000045860 -0.000120214 6 6 0.001059425 0.000010840 -0.001802191 7 1 0.000108181 0.000004718 -0.000270883 8 1 0.000048390 0.000003876 -0.000009515 9 1 0.000048432 -0.000003872 -0.000009722 10 1 0.000108210 -0.000004819 -0.000271028 11 6 0.000258967 0.000170309 0.001714469 12 1 0.000051904 0.000109216 0.000168409 13 1 0.000029256 -0.000036309 0.000220346 14 16 -0.001429926 -0.000000126 0.000197984 15 8 0.000592617 0.000000294 -0.002909088 16 8 -0.003904978 -0.000001145 0.000358693 17 6 0.000258877 -0.000169480 0.001714123 18 1 0.000051927 -0.000109098 0.000168405 19 1 0.000029230 0.000036393 0.000220263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904978 RMS 0.000893635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716413 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.52578 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024040 -0.697339 0.209330 2 6 0 1.860038 -1.413642 -0.113081 3 6 0 0.694267 -0.712781 -0.397193 4 6 0 0.694295 0.712562 -0.397503 5 6 0 1.860083 1.413496 -0.113642 6 6 0 3.024057 0.697284 0.209068 7 1 0 3.930507 -1.241298 0.472937 8 1 0 1.866868 -2.501734 -0.108353 9 1 0 1.866949 2.501590 -0.109343 10 1 0 3.930536 1.241318 0.472483 11 6 0 -0.666711 1.314690 -0.536365 12 1 0 -0.917770 1.562724 -1.584399 13 1 0 -0.767904 2.273648 0.003648 14 16 0 -1.674637 0.000075 0.137823 15 8 0 -2.995830 -0.000061 -0.442865 16 8 0 -1.544718 0.000449 1.577334 17 6 0 -0.666769 -1.314916 -0.535723 18 1 0 -0.917868 -1.563467 -1.583625 19 1 0 -0.767988 -2.273600 0.004774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407478 1.389585 0.000000 4 C 2.789942 2.441433 1.425343 0.000000 5 C 2.432022 2.827138 2.441431 1.389585 0.000000 6 C 1.394622 2.432021 2.789939 2.407479 1.404257 7 H 1.089524 2.158694 3.392596 3.879214 3.417406 8 H 2.166981 1.088124 2.158419 3.433690 3.915239 9 H 3.416658 3.915239 3.433689 2.158419 1.088124 10 H 2.156241 3.417405 3.879211 3.392596 2.158694 11 C 4.269187 3.742649 2.445868 1.494717 2.563814 12 H 4.884998 4.328943 3.030849 2.174914 3.146722 13 H 4.821609 4.529439 3.349236 2.176222 2.767659 14 S 4.750690 3.815164 2.531030 2.531018 3.815133 15 O 6.095111 5.068177 3.758573 3.758579 5.068178 16 O 4.819947 4.055801 3.069284 3.069245 4.055709 17 C 3.815570 2.563811 1.494716 2.445868 3.742642 18 H 4.416277 3.146698 2.174917 3.030885 4.328992 19 H 4.111680 2.767660 2.176217 3.349218 4.529399 6 7 8 9 10 6 C 0.000000 7 H 2.156241 0.000000 8 H 3.416658 2.487006 0.000000 9 H 2.166981 4.313529 5.003323 0.000000 10 H 1.089524 2.482616 4.313529 2.487005 0.000000 11 C 3.815577 5.355948 4.600794 2.830284 4.707210 12 H 4.416278 5.966654 5.143222 3.288148 5.276375 13 H 4.111703 5.886438 5.455167 2.647107 4.833306 14 S 4.750674 5.750734 4.343030 4.342983 5.750708 15 O 6.095109 7.096020 5.478695 5.478696 7.096015 16 O 4.819900 5.721863 4.554270 4.554125 5.721788 17 C 4.269176 4.707203 2.830282 4.600787 5.355933 18 H 4.885030 5.276360 3.288089 5.143287 5.966692 19 H 4.821565 4.833289 2.647133 5.455121 5.886384 11 12 13 14 15 11 C 0.000000 12 H 1.105860 0.000000 13 H 1.105195 1.746358 0.000000 14 S 1.788479 2.445561 2.451388 0.000000 15 O 2.676212 2.839671 3.214465 1.443173 0.000000 16 O 2.639290 3.581944 2.871822 1.445362 2.487354 17 C 2.629606 3.073034 3.630282 1.788480 2.676190 18 H 3.073048 3.126191 4.155163 2.445556 2.839630 19 H 3.630277 4.155152 4.547248 2.451389 3.214442 16 17 18 19 16 O 0.000000 17 C 2.639315 0.000000 18 H 3.581959 1.105861 0.000000 19 H 2.871854 1.105195 1.746357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604044 0.7237267 0.6465666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6611696862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919980490926E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002305 -0.000011618 -0.001744738 2 6 0.000561719 0.000045009 -0.000127070 3 6 0.000226672 0.000003828 0.001226364 4 6 0.000226771 -0.000003273 0.001226101 5 6 0.000562015 -0.000044984 -0.000128324 6 6 0.001002565 0.000011041 -0.001745543 7 1 0.000101408 0.000004601 -0.000261467 8 1 0.000046543 0.000003798 -0.000010718 9 1 0.000046583 -0.000003796 -0.000010909 10 1 0.000101435 -0.000004705 -0.000261604 11 6 0.000252661 0.000165676 0.001680172 12 1 0.000049341 0.000107141 0.000166616 13 1 0.000029154 -0.000036981 0.000216117 14 16 -0.001361238 -0.000000104 0.000207625 15 8 0.000628395 0.000000165 -0.002821365 16 8 -0.003807400 -0.000001004 0.000326279 17 6 0.000252582 -0.000164838 0.001679825 18 1 0.000049362 -0.000107021 0.000166610 19 1 0.000029129 0.000037064 0.000216032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807400 RMS 0.000867576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.77016 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029967 -0.697341 0.199021 2 6 0 1.863301 -1.413499 -0.113882 3 6 0 0.695495 -0.712699 -0.389980 4 6 0 0.695524 0.712483 -0.390292 5 6 0 1.863348 1.413353 -0.114450 6 6 0 3.029986 0.697282 0.198755 7 1 0 3.938627 -1.241347 0.454853 8 1 0 1.870114 -2.501601 -0.109160 9 1 0 1.870198 2.501457 -0.110164 10 1 0 3.938658 1.241360 0.454390 11 6 0 -0.665165 1.315650 -0.526357 12 1 0 -0.914463 1.570522 -1.573311 13 1 0 -0.765839 2.271611 0.019307 14 16 0 -1.677566 0.000075 0.138261 15 8 0 -2.993108 -0.000061 -0.455484 16 8 0 -1.561649 0.000444 1.578930 17 6 0 -0.665224 -1.315871 -0.525717 18 1 0 -0.914559 -1.571257 -1.572537 19 1 0 -0.765924 -2.271556 0.020428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404244 0.000000 3 C 2.407679 1.389647 0.000000 4 C 2.790074 2.441291 1.425181 0.000000 5 C 2.431933 2.826852 2.441289 1.389647 0.000000 6 C 1.394623 2.431932 2.790072 2.407679 1.404244 7 H 1.089521 2.158721 3.392803 3.879360 3.417356 8 H 2.166930 1.088134 2.158416 3.433515 3.914963 9 H 3.416573 3.914964 3.433514 2.158416 1.088134 10 H 2.156269 3.417356 3.879357 3.392804 2.158721 11 C 4.269931 3.743198 2.446261 1.494590 2.563706 12 H 4.882919 4.330160 3.034030 2.174357 3.141530 13 H 4.822356 4.528813 3.348002 2.175830 2.768956 14 S 4.759301 3.820930 2.533477 2.533466 3.820902 15 O 6.098525 5.069438 3.757385 3.757390 5.069438 16 O 4.844997 4.073712 3.078942 3.078906 4.073629 17 C 3.816053 2.563703 1.494590 2.446261 3.743191 18 H 4.411512 3.141507 2.174360 3.034064 4.330206 19 H 4.113252 2.768957 2.175826 3.347985 4.528777 6 7 8 9 10 6 C 0.000000 7 H 2.156269 0.000000 8 H 3.416572 2.486985 0.000000 9 H 2.166930 4.313493 5.003058 0.000000 10 H 1.089521 2.482707 4.313493 2.486985 0.000000 11 C 3.816059 5.356856 4.601424 2.829739 4.707714 12 H 4.411513 5.964272 5.145852 3.280515 5.269982 13 H 4.113272 5.887493 5.454201 2.649204 4.835598 14 S 4.759287 5.760467 4.348061 4.348018 5.760443 15 O 6.098523 7.100595 5.479833 5.479834 7.100590 16 O 4.844955 5.749664 4.570216 4.570085 5.749595 17 C 4.269921 4.707708 2.829737 4.601417 5.356844 18 H 4.882949 5.269969 3.280460 5.145912 5.964308 19 H 4.822317 4.835583 2.649229 5.454159 5.887444 11 12 13 14 15 11 C 0.000000 12 H 1.105993 0.000000 13 H 1.105327 1.746439 0.000000 14 S 1.788131 2.445018 2.450566 0.000000 15 O 2.674965 2.834966 3.216621 1.443324 0.000000 16 O 2.639259 3.580589 2.867740 1.445325 2.487552 17 C 2.631521 3.080721 3.630042 1.788133 2.674946 18 H 3.080734 3.141780 4.162178 2.445014 2.834930 19 H 3.630037 4.162167 4.543167 2.450567 3.216602 16 17 18 19 16 O 0.000000 17 C 2.639281 0.000000 18 H 3.580603 1.105994 0.000000 19 H 2.867768 1.105327 1.746438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636605 0.7218162 0.6446905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5561712396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924360699050E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947831 -0.000011731 -0.001689978 2 6 0.000538416 0.000044122 -0.000133272 3 6 0.000222512 0.000003736 0.001180123 4 6 0.000222605 -0.000003183 0.001179886 5 6 0.000538694 -0.000044111 -0.000134425 6 6 0.000948072 0.000011133 -0.001690728 7 1 0.000094949 0.000004503 -0.000252472 8 1 0.000044653 0.000003722 -0.000011624 9 1 0.000044691 -0.000003722 -0.000011800 10 1 0.000094974 -0.000004608 -0.000252600 11 6 0.000246017 0.000161457 0.001645789 12 1 0.000046958 0.000105131 0.000164814 13 1 0.000028960 -0.000037664 0.000211888 14 16 -0.001295239 -0.000000082 0.000213681 15 8 0.000660830 0.000000059 -0.002734219 16 8 -0.003706786 -0.000000881 0.000292881 17 6 0.000245948 -0.000160618 0.001645447 18 1 0.000046978 -0.000105010 0.000164807 19 1 0.000028937 0.000037744 0.000211803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706786 RMS 0.000841800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.01454 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.035745 -0.697345 0.188732 2 6 0 1.866521 -1.413356 -0.114739 3 6 0 0.696735 -0.712615 -0.382825 4 6 0 0.696764 0.712402 -0.383138 5 6 0 1.866569 1.413211 -0.115314 6 6 0 3.035765 0.697283 0.188461 7 1 0 3.946510 -1.241395 0.436853 8 1 0 1.873321 -2.501468 -0.110049 9 1 0 1.873407 2.501324 -0.111065 10 1 0 3.946544 1.241402 0.436381 11 6 0 -0.663614 1.316613 -0.516259 12 1 0 -0.911229 1.578422 -1.562041 13 1 0 -0.763731 2.269486 0.035148 14 16 0 -1.680433 0.000074 0.138723 15 8 0 -2.990163 -0.000061 -0.468087 16 8 0 -1.578626 0.000441 1.580424 17 6 0 -0.663673 -1.316829 -0.515621 18 1 0 -0.911324 -1.579148 -1.561266 19 1 0 -0.763818 -2.269424 0.036262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404226 0.000000 3 C 2.407878 1.389715 0.000000 4 C 2.790206 2.441150 1.425016 0.000000 5 C 2.431843 2.826567 2.441149 1.389715 0.000000 6 C 1.394628 2.431843 2.790205 2.407879 1.404226 7 H 1.089517 2.158745 3.393010 3.879504 3.417305 8 H 2.166877 1.088143 2.158416 3.433340 3.914688 9 H 3.416489 3.914688 3.433339 2.158416 1.088144 10 H 2.156299 3.417304 3.879502 3.393011 2.158745 11 C 4.270631 3.743732 2.446654 1.494463 2.563574 12 H 4.880873 4.331433 3.037259 2.173809 3.136316 13 H 4.823037 4.528135 3.346727 2.175435 2.770257 14 S 4.767727 3.826605 2.535915 2.535905 3.826579 15 O 6.101572 5.070467 3.756091 3.756095 5.070467 16 O 4.869920 4.091629 3.088699 3.088667 4.091554 17 C 3.816485 2.563572 1.494463 2.446654 3.743726 18 H 4.406747 3.136295 2.173811 3.037290 4.331475 19 H 4.114772 2.770258 2.175431 3.346711 4.528102 6 7 8 9 10 6 C 0.000000 7 H 2.156299 0.000000 8 H 3.416488 2.486966 0.000000 9 H 2.166877 4.313458 5.002793 0.000000 10 H 1.089517 2.482797 4.313457 2.486965 0.000000 11 C 3.816491 5.357711 4.602042 2.829169 4.708156 12 H 4.406748 5.961927 5.148543 3.272809 5.263576 13 H 4.114790 5.888465 5.453175 2.651344 4.837833 14 S 4.767714 5.769975 4.353018 4.352979 5.769953 15 O 6.101570 7.104735 5.480757 5.480758 7.104730 16 O 4.869882 5.777286 4.586194 4.586075 5.777224 17 C 4.270623 4.708150 2.829168 4.602036 5.357700 18 H 4.880901 5.263564 3.272759 5.148599 5.961961 19 H 4.823001 4.837820 2.651367 5.453136 5.888420 11 12 13 14 15 11 C 0.000000 12 H 1.106127 0.000000 13 H 1.105459 1.746521 0.000000 14 S 1.787791 2.444474 2.449755 0.000000 15 O 2.673721 2.830249 3.218864 1.443472 0.000000 16 O 2.639250 3.579180 2.863651 1.445291 2.487738 17 C 2.633443 3.088488 3.629740 1.787793 2.673704 18 H 3.088500 3.157570 4.169209 2.444471 2.830217 19 H 3.629736 4.169198 4.538909 2.449756 3.218849 16 17 18 19 16 O 0.000000 17 C 2.639270 0.000000 18 H 3.579192 1.106127 0.000000 19 H 2.863675 1.105459 1.746520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4667961 0.7199455 0.6428571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4530243016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928611392817E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895562 -0.000011861 -0.001636815 2 6 0.000515282 0.000043244 -0.000137809 3 6 0.000217789 0.000003603 0.001136078 4 6 0.000217875 -0.000003055 0.001135864 5 6 0.000515541 -0.000043246 -0.000138865 6 6 0.000895783 0.000011250 -0.001637507 7 1 0.000088788 0.000004420 -0.000243839 8 1 0.000042749 0.000003649 -0.000012294 9 1 0.000042785 -0.000003649 -0.000012455 10 1 0.000088810 -0.000004524 -0.000243956 11 6 0.000239154 0.000157430 0.001611159 12 1 0.000044733 0.000103120 0.000162971 13 1 0.000028688 -0.000038343 0.000207608 14 16 -0.001231808 -0.000000065 0.000217037 15 8 0.000690090 -0.000000027 -0.002647643 16 8 -0.003604329 -0.000000773 0.000259151 17 6 0.000239093 -0.000156595 0.001610828 18 1 0.000044751 -0.000103000 0.000162963 19 1 0.000028666 0.000038422 0.000207524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604329 RMS 0.000816342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070868 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.25892 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041374 -0.697351 0.178458 2 6 0 1.869694 -1.413213 -0.115646 3 6 0 0.697982 -0.712529 -0.375724 4 6 0 0.698012 0.712319 -0.376038 5 6 0 1.869745 1.413068 -0.116227 6 6 0 3.041396 0.697285 0.178183 7 1 0 3.954161 -1.241443 0.418925 8 1 0 1.876482 -2.501336 -0.111008 9 1 0 1.876572 2.501192 -0.112037 10 1 0 3.954198 1.241442 0.418445 11 6 0 -0.662058 1.317580 -0.506071 12 1 0 -0.908063 1.586424 -1.550588 13 1 0 -0.761583 2.267269 0.051168 14 16 0 -1.683237 0.000074 0.139205 15 8 0 -2.986997 -0.000061 -0.480671 16 8 0 -1.595635 0.000437 1.581809 17 6 0 -0.662118 -1.317791 -0.505435 18 1 0 -0.908157 -1.587142 -1.549813 19 1 0 -0.761672 -2.267200 0.052276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404204 0.000000 3 C 2.408077 1.389787 0.000000 4 C 2.790337 2.441011 1.424848 0.000000 5 C 2.431753 2.826282 2.441010 1.389787 0.000000 6 C 1.394636 2.431753 2.790336 2.408077 1.404204 7 H 1.089514 2.158767 3.393216 3.879647 3.417251 8 H 2.166823 1.088153 2.158418 3.433163 3.914413 9 H 3.416406 3.914413 3.433163 2.158417 1.088153 10 H 2.156331 3.417251 3.879645 3.393217 2.158767 11 C 4.271292 3.744254 2.447048 1.494336 2.563420 12 H 4.878861 4.332761 3.040538 2.173270 3.131080 13 H 4.823656 4.527406 3.345410 2.175039 2.771564 14 S 4.775970 3.832186 2.538338 2.538329 3.832164 15 O 6.104254 5.071262 3.754690 3.754694 5.071262 16 O 4.894707 4.109534 3.098537 3.098509 4.109466 17 C 3.816871 2.563418 1.494335 2.447048 3.744249 18 H 4.401981 3.131061 2.173273 3.040567 4.332801 19 H 4.116249 2.771566 2.175035 3.345395 4.527375 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416406 2.486948 0.000000 9 H 2.166823 4.313422 5.002528 0.000000 10 H 1.089514 2.482885 4.313422 2.486947 0.000000 11 C 3.816876 5.358516 4.602649 2.828576 4.708539 12 H 4.401982 5.959617 5.151297 3.265030 5.257155 13 H 4.116265 5.889359 5.452090 2.653530 4.840021 14 S 4.775958 5.779262 4.357896 4.357861 5.779242 15 O 6.104253 7.108444 5.481465 5.481465 7.108440 16 O 4.894672 5.804722 4.602184 4.602077 5.804667 17 C 4.271285 4.708535 2.828576 4.602644 5.358507 18 H 4.878887 5.257145 3.264984 5.151348 5.959649 19 H 4.823624 4.840009 2.653552 5.452054 5.889319 11 12 13 14 15 11 C 0.000000 12 H 1.106260 0.000000 13 H 1.105591 1.746605 0.000000 14 S 1.787459 2.443931 2.448953 0.000000 15 O 2.672483 2.825530 3.221196 1.443619 0.000000 16 O 2.639256 3.577711 2.859551 1.445261 2.487913 17 C 2.635371 3.096336 3.629374 1.787460 2.672469 18 H 3.096348 3.173566 4.176255 2.443928 2.825503 19 H 3.629370 4.176245 4.534470 2.448954 3.221184 16 17 18 19 16 O 0.000000 17 C 2.639274 0.000000 18 H 3.577721 1.106260 0.000000 19 H 2.859571 1.105591 1.746604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698176 0.7181149 0.6410661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3518007075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932734524175E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845425 -0.000011988 -0.001585044 2 6 0.000492426 0.000042376 -0.000141002 3 6 0.000212678 0.000003410 0.001093914 4 6 0.000212756 -0.000002871 0.001093723 5 6 0.000492665 -0.000042387 -0.000141965 6 6 0.000845628 0.000011371 -0.001585681 7 1 0.000082906 0.000004347 -0.000235514 8 1 0.000040849 0.000003577 -0.000012773 9 1 0.000040883 -0.000003578 -0.000012920 10 1 0.000082925 -0.000004451 -0.000235622 11 6 0.000232152 0.000153468 0.001576222 12 1 0.000042645 0.000101069 0.000161068 13 1 0.000028348 -0.000039008 0.000203248 14 16 -0.001170828 -0.000000048 0.000218350 15 8 0.000716335 -0.000000096 -0.002561696 16 8 -0.003500879 -0.000000679 0.000225559 17 6 0.000232100 -0.000152643 0.001575907 18 1 0.000042661 -0.000100951 0.000161061 19 1 0.000028327 0.000039084 0.000203167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500879 RMS 0.000791227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215107 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.50330 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.046857 -0.697359 0.168199 2 6 0 1.872820 -1.413071 -0.116598 3 6 0 0.699235 -0.712442 -0.368670 4 6 0 0.699266 0.712236 -0.368986 5 6 0 1.872872 1.412926 -0.117185 6 6 0 3.046880 0.697289 0.167919 7 1 0 3.961586 -1.241489 0.401063 8 1 0 1.879596 -2.501204 -0.112030 9 1 0 1.879689 2.501060 -0.113069 10 1 0 3.961625 1.241482 0.400574 11 6 0 -0.660500 1.318550 -0.495794 12 1 0 -0.904961 1.594529 -1.538952 13 1 0 -0.759400 2.264959 0.067367 14 16 0 -1.685980 0.000074 0.139703 15 8 0 -2.983612 -0.000062 -0.493232 16 8 0 -1.612669 0.000434 1.583076 17 6 0 -0.660559 -1.318756 -0.495160 18 1 0 -0.905054 -1.595238 -1.538177 19 1 0 -0.759490 -2.264884 0.068469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404178 0.000000 3 C 2.408274 1.389864 0.000000 4 C 2.790468 2.440873 1.424678 0.000000 5 C 2.431663 2.825997 2.440872 1.389864 0.000000 6 C 1.394648 2.431663 2.790466 2.408274 1.404178 7 H 1.089510 2.158786 3.393422 3.879787 3.417196 8 H 2.166767 1.088163 2.158421 3.432987 3.914139 9 H 3.416325 3.914139 3.432987 2.158421 1.088163 10 H 2.156363 3.417196 3.879786 3.393422 2.158786 11 C 4.271916 3.744764 2.447442 1.494209 2.563245 12 H 4.876882 4.334146 3.043866 2.172742 3.125821 13 H 4.824219 4.526625 3.344049 2.174640 2.772883 14 S 4.784033 3.837672 2.540743 2.540735 3.837652 15 O 6.106575 5.071822 3.753181 3.753184 5.071822 16 O 4.919347 4.127411 3.108442 3.108416 4.127350 17 C 3.817213 2.563243 1.494208 2.447442 3.744760 18 H 4.397215 3.125804 2.172744 3.043893 4.334182 19 H 4.117688 2.772885 2.174637 3.344036 4.526597 6 7 8 9 10 6 C 0.000000 7 H 2.156363 0.000000 8 H 3.416325 2.486931 0.000000 9 H 2.166767 4.313386 5.002264 0.000000 10 H 1.089510 2.482971 4.313386 2.486931 0.000000 11 C 3.817217 5.359275 4.603247 2.827961 4.708869 12 H 4.397215 5.957343 5.154114 3.257179 5.250720 13 H 4.117702 5.890182 5.450944 2.655766 4.842170 14 S 4.784022 5.788333 4.362694 4.362662 5.788315 15 O 6.106574 7.111728 5.481954 5.481954 7.111725 16 O 4.919316 5.831968 4.618170 4.618073 5.831918 17 C 4.271910 4.708865 2.827961 4.603243 5.359267 18 H 4.876907 5.250711 3.257137 5.154161 5.957373 19 H 4.824190 4.842160 2.655787 5.450912 5.890146 11 12 13 14 15 11 C 0.000000 12 H 1.106392 0.000000 13 H 1.105722 1.746690 0.000000 14 S 1.787133 2.443391 2.448160 0.000000 15 O 2.671253 2.820822 3.223617 1.443763 0.000000 16 O 2.639272 3.576178 2.855436 1.445234 2.488080 17 C 2.637306 3.104265 3.628942 1.787135 2.671241 18 H 3.104276 3.189767 4.183313 2.443388 2.820798 19 H 3.628938 4.183303 4.529843 2.448161 3.223607 16 17 18 19 16 O 0.000000 17 C 2.639288 0.000000 18 H 3.576186 1.106392 0.000000 19 H 2.855453 1.105723 1.746690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727301 0.7163248 0.6393169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2525494557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936732032373E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797313 -0.000012115 -0.001534517 2 6 0.000469982 0.000041515 -0.000143094 3 6 0.000207271 0.000003198 0.001053377 4 6 0.000207344 -0.000002670 0.001053206 5 6 0.000470196 -0.000041536 -0.000143970 6 6 0.000797497 0.000011495 -0.001535097 7 1 0.000077288 0.000004284 -0.000227459 8 1 0.000038968 0.000003506 -0.000013100 9 1 0.000038999 -0.000003508 -0.000013232 10 1 0.000077305 -0.000004388 -0.000227557 11 6 0.000225074 0.000149500 0.001540969 12 1 0.000040677 0.000098961 0.000159098 13 1 0.000027951 -0.000039649 0.000198799 14 16 -0.001112185 -0.000000037 0.000218111 15 8 0.000739720 -0.000000150 -0.002476466 16 8 -0.003397049 -0.000000595 0.000192445 17 6 0.000225026 -0.000148690 0.001540673 18 1 0.000040691 -0.000098844 0.000159092 19 1 0.000027933 0.000039724 0.000198720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397049 RMS 0.000766473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004371415 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.74768 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052195 -0.697368 0.157950 2 6 0 1.875895 -1.412930 -0.117591 3 6 0 0.700493 -0.712354 -0.361661 4 6 0 0.700523 0.712152 -0.361977 5 6 0 1.875948 1.412784 -0.118184 6 6 0 3.052219 0.697293 0.157667 7 1 0 3.968789 -1.241535 0.383258 8 1 0 1.882659 -2.501072 -0.113105 9 1 0 1.882754 2.500928 -0.114154 10 1 0 3.968830 1.241520 0.382761 11 6 0 -0.658939 1.319523 -0.485429 12 1 0 -0.901921 1.602734 -1.527134 13 1 0 -0.757185 2.262553 0.083742 14 16 0 -1.688663 0.000074 0.140214 15 8 0 -2.980009 -0.000063 -0.505765 16 8 0 -1.629719 0.000431 1.584223 17 6 0 -0.659000 -1.319723 -0.484797 18 1 0 -0.902011 -1.603434 -1.526359 19 1 0 -0.757276 -2.262471 0.084837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404149 0.000000 3 C 2.408469 1.389945 0.000000 4 C 2.790597 2.440737 1.424506 0.000000 5 C 2.431573 2.825714 2.440736 1.389945 0.000000 6 C 1.394662 2.431573 2.790596 2.408469 1.404149 7 H 1.089507 2.158803 3.393626 3.879926 3.417139 8 H 2.166710 1.088172 2.158427 3.432811 3.913866 9 H 3.416245 3.913866 3.432810 2.158427 1.088173 10 H 2.156397 3.417139 3.879925 3.393626 2.158803 11 C 4.272506 3.745263 2.447836 1.494082 2.563050 12 H 4.874937 4.335586 3.047243 2.172223 3.120541 13 H 4.824729 4.525795 3.342646 2.174241 2.774215 14 S 4.791917 3.843061 2.543128 2.543120 3.843042 15 O 6.108538 5.072147 3.751562 3.751565 5.072147 16 O 4.943834 4.145249 3.118399 3.118376 4.145194 17 C 3.817514 2.563048 1.494081 2.447836 3.745259 18 H 4.392448 3.120526 2.172226 3.047267 4.335619 19 H 4.119097 2.774217 2.174238 3.342633 4.525769 6 7 8 9 10 6 C 0.000000 7 H 2.156397 0.000000 8 H 3.416245 2.486915 0.000000 9 H 2.166710 4.313351 5.002000 0.000000 10 H 1.089507 2.483056 4.313351 2.486915 0.000000 11 C 3.817518 5.359992 4.603835 2.827325 4.709150 12 H 4.392448 5.955105 5.156994 3.249258 5.244272 13 H 4.119109 5.890940 5.449738 2.658056 4.844289 14 S 4.791908 5.797191 4.367407 4.367379 5.797176 15 O 6.108537 7.114591 5.482223 5.482224 7.114589 16 O 4.943806 5.859018 4.634138 4.634052 5.858973 17 C 4.272501 4.709146 2.827325 4.603832 5.359985 18 H 4.874959 5.244264 3.249220 5.157037 5.955132 19 H 4.824703 4.844280 2.658076 5.449708 5.890907 11 12 13 14 15 11 C 0.000000 12 H 1.106525 0.000000 13 H 1.105854 1.746777 0.000000 14 S 1.786815 2.442853 2.447377 0.000000 15 O 2.670035 2.816133 3.226127 1.443905 0.000000 16 O 2.639295 3.574578 2.851307 1.445211 2.488239 17 C 2.639247 3.112272 3.628441 1.786816 2.670024 18 H 3.112282 3.206168 4.190377 2.442851 2.816112 19 H 3.628437 4.190368 4.525024 2.447377 3.226119 16 17 18 19 16 O 0.000000 17 C 2.639308 0.000000 18 H 3.574585 1.106524 0.000000 19 H 2.851322 1.105854 1.746777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755382 0.7145751 0.6376092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1553045437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940605851744E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751213 -0.000012127 -0.001485086 2 6 0.000447870 0.000040662 -0.000144322 3 6 0.000201720 0.000002846 0.001014289 4 6 0.000201784 -0.000002334 0.001014138 5 6 0.000448066 -0.000040690 -0.000145113 6 6 0.000751377 0.000011509 -0.001485614 7 1 0.000071920 0.000004228 -0.000219642 8 1 0.000037116 0.000003437 -0.000013305 9 1 0.000037144 -0.000003440 -0.000013425 10 1 0.000071935 -0.000004330 -0.000219732 11 6 0.000217953 0.000145477 0.001505423 12 1 0.000038815 0.000096787 0.000157062 13 1 0.000027508 -0.000040265 0.000194259 14 16 -0.001055775 -0.000000024 0.000216672 15 8 0.000760402 -0.000000193 -0.002392043 16 8 -0.003293278 -0.000000522 0.000160050 17 6 0.000217912 -0.000144685 0.001505148 18 1 0.000038827 -0.000096675 0.000157057 19 1 0.000027491 0.000040338 0.000194184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293278 RMS 0.000742094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004540125 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.99206 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057389 -0.697379 0.147712 2 6 0 1.878917 -1.412789 -0.118621 3 6 0 0.701753 -0.712266 -0.354693 4 6 0 0.701783 0.712067 -0.355010 5 6 0 1.878972 1.412644 -0.119219 6 6 0 3.057415 0.697300 0.147426 7 1 0 3.975773 -1.241581 0.365506 8 1 0 1.885668 -2.500941 -0.114228 9 1 0 1.885766 2.500797 -0.115286 10 1 0 3.975817 1.241558 0.365002 11 6 0 -0.657378 1.320499 -0.474979 12 1 0 -0.898938 1.611038 -1.515135 13 1 0 -0.754938 2.260049 0.100288 14 16 0 -1.691285 0.000074 0.140737 15 8 0 -2.976190 -0.000064 -0.518267 16 8 0 -1.646779 0.000429 1.585243 17 6 0 -0.657438 -1.320693 -0.474349 18 1 0 -0.899028 -1.611729 -1.514359 19 1 0 -0.755031 -2.259959 0.101377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404116 0.000000 3 C 2.408663 1.390029 0.000000 4 C 2.790725 2.440602 1.424333 0.000000 5 C 2.431484 2.825433 2.440601 1.390029 0.000000 6 C 1.394678 2.431483 2.790724 2.408663 1.404116 7 H 1.089504 2.158818 3.393829 3.880063 3.417081 8 H 2.166652 1.088182 2.158434 3.432635 3.913594 9 H 3.416167 3.913594 3.432634 2.158434 1.088182 10 H 2.156432 3.417080 3.880063 3.393829 2.158818 11 C 4.273063 3.745751 2.448232 1.493955 2.562836 12 H 4.873025 4.337080 3.050668 2.171715 3.115241 13 H 4.825191 4.524915 3.341199 2.173840 2.775566 14 S 4.799625 3.848350 2.545488 2.545482 3.848334 15 O 6.110144 5.072236 3.749833 3.749836 5.072237 16 O 4.968161 4.163036 3.128400 3.128379 4.162988 17 C 3.817778 2.562835 1.493955 2.448232 3.745748 18 H 4.387682 3.115227 2.171717 3.050690 4.337110 19 H 4.120479 2.775568 2.173838 3.341187 4.524892 6 7 8 9 10 6 C 0.000000 7 H 2.156432 0.000000 8 H 3.416167 2.486900 0.000000 9 H 2.166652 4.313315 5.001739 0.000000 10 H 1.089504 2.483139 4.313315 2.486900 0.000000 11 C 3.817781 5.360668 4.604414 2.826670 4.709384 12 H 4.387681 5.952903 5.159937 3.241269 5.237811 13 H 4.120490 5.891637 5.448472 2.660404 4.846384 14 S 4.799617 5.805840 4.372034 4.372009 5.805827 15 O 6.110143 7.117037 5.482272 5.482273 7.117035 16 O 4.968137 5.885868 4.650079 4.650002 5.885828 17 C 4.273059 4.709381 2.826670 4.604411 5.360662 18 H 4.873046 5.237803 3.241234 5.159976 5.952928 19 H 4.825167 4.846377 2.660423 5.448445 5.891607 11 12 13 14 15 11 C 0.000000 12 H 1.106656 0.000000 13 H 1.105986 1.746866 0.000000 14 S 1.786503 2.442321 2.446603 0.000000 15 O 2.668829 2.811472 3.228727 1.444045 0.000000 16 O 2.639321 3.572908 2.847166 1.445192 2.488391 17 C 2.641192 3.120353 3.627868 1.786504 2.668820 18 H 3.120363 3.222767 4.197440 2.442319 2.811453 19 H 3.627864 4.197432 4.520008 2.446604 3.228720 16 17 18 19 16 O 0.000000 17 C 2.639333 0.000000 18 H 3.572914 1.106656 0.000000 19 H 2.847179 1.105986 1.746866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782456 0.7128658 0.6359426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0600897568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944357916559E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706969 -0.000012156 -0.001436681 2 6 0.000426291 0.000039818 -0.000144812 3 6 0.000196007 0.000002492 0.000976479 4 6 0.000196066 -0.000001995 0.000976344 5 6 0.000426464 -0.000039853 -0.000145524 6 6 0.000707117 0.000011544 -0.001437164 7 1 0.000066791 0.000004178 -0.000212037 8 1 0.000035299 0.000003369 -0.000013411 9 1 0.000035324 -0.000003372 -0.000013520 10 1 0.000066803 -0.000004277 -0.000212118 11 6 0.000210826 0.000141389 0.001469629 12 1 0.000037046 0.000094544 0.000154960 13 1 0.000027026 -0.000040851 0.000189631 14 16 -0.001001521 -0.000000012 0.000214302 15 8 0.000778527 -0.000000227 -0.002308519 16 8 -0.003189895 -0.000000458 0.000128549 17 6 0.000210792 -0.000140618 0.001469376 18 1 0.000037057 -0.000094435 0.000154956 19 1 0.000027010 0.000040922 0.000189560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189895 RMS 0.000718100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004721726 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.23644 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062441 -0.697390 0.137484 2 6 0 1.881886 -1.412650 -0.119685 3 6 0 0.703014 -0.712177 -0.347764 4 6 0 0.703045 0.711981 -0.348082 5 6 0 1.881943 1.412504 -0.120289 6 6 0 3.062468 0.697307 0.137193 7 1 0 3.982543 -1.241625 0.347803 8 1 0 1.888622 -2.500812 -0.115393 9 1 0 1.888722 2.500667 -0.116461 10 1 0 3.982588 1.241595 0.347293 11 6 0 -0.655816 1.321475 -0.464445 12 1 0 -0.896011 1.619437 -1.502954 13 1 0 -0.752664 2.257443 0.117002 14 16 0 -1.693848 0.000074 0.141269 15 8 0 -2.972156 -0.000065 -0.530734 16 8 0 -1.663843 0.000427 1.586134 17 6 0 -0.655877 -1.321664 -0.463817 18 1 0 -0.896100 -1.620119 -1.502178 19 1 0 -0.752757 -2.257346 0.118085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404081 0.000000 3 C 2.408855 1.390116 0.000000 4 C 2.790852 2.440469 1.424159 0.000000 5 C 2.431394 2.825153 2.440469 1.390115 0.000000 6 C 1.394697 2.431394 2.790852 2.408855 1.404081 7 H 1.089501 2.158832 3.394030 3.880199 3.417021 8 H 2.166593 1.088191 2.158443 3.432459 3.913324 9 H 3.416090 3.913324 3.432459 2.158443 1.088191 10 H 2.156468 3.417021 3.880198 3.394030 2.158832 11 C 4.273591 3.746229 2.448628 1.493829 2.562606 12 H 4.871146 4.338628 3.054140 2.171217 3.109921 13 H 4.825607 4.523986 3.339708 2.173440 2.776937 14 S 4.807157 3.853539 2.547823 2.547817 3.853524 15 O 6.111395 5.072089 3.747993 3.747996 5.072089 16 O 4.992324 4.180766 3.138435 3.138417 4.180722 17 C 3.818006 2.562605 1.493829 2.448628 3.746227 18 H 4.382917 3.109909 2.171219 3.054160 4.338656 19 H 4.121842 2.776939 2.173437 3.339697 4.523965 6 7 8 9 10 6 C 0.000000 7 H 2.156468 0.000000 8 H 3.416090 2.486886 0.000000 9 H 2.166593 4.313279 5.001479 0.000000 10 H 1.089501 2.483220 4.313279 2.486886 0.000000 11 C 3.818009 5.361307 4.604985 2.825998 4.709575 12 H 4.382917 5.950737 5.162941 3.233214 5.231339 13 H 4.121851 5.892277 5.447145 2.662815 4.848463 14 S 4.807150 5.814283 4.376574 4.376551 5.814271 15 O 6.111394 7.119069 5.482099 5.482101 7.119067 16 O 4.992303 5.912515 4.665983 4.665914 5.912479 17 C 4.273587 4.709572 2.825998 4.604982 5.361301 18 H 4.871165 5.231332 3.233182 5.162976 5.950760 19 H 4.825586 4.848456 2.662832 5.447120 5.892251 11 12 13 14 15 11 C 0.000000 12 H 1.106786 0.000000 13 H 1.106117 1.746956 0.000000 14 S 1.786198 2.441793 2.445840 0.000000 15 O 2.667638 2.806845 3.231416 1.444182 0.000000 16 O 2.639349 3.571166 2.843013 1.445176 2.488536 17 C 2.643140 3.128506 3.627220 1.786199 2.667630 18 H 3.128514 3.239556 4.204498 2.441791 2.806829 19 H 3.627217 4.204490 4.514789 2.445840 3.231411 16 17 18 19 16 O 0.000000 17 C 2.639359 0.000000 18 H 3.571171 1.106786 0.000000 19 H 2.843024 1.106117 1.746956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808556 0.7111968 0.6343166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9669236248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947990163477E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664547 -0.000012137 -0.001389219 2 6 0.000405203 0.000038979 -0.000144708 3 6 0.000190209 0.000002091 0.000939833 4 6 0.000190261 -0.000001612 0.000939714 5 6 0.000405356 -0.000039021 -0.000145351 6 6 0.000664678 0.000011535 -0.001389657 7 1 0.000061891 0.000004132 -0.000204626 8 1 0.000033524 0.000003301 -0.000013439 9 1 0.000033546 -0.000003305 -0.000013538 10 1 0.000061902 -0.000004230 -0.000204700 11 6 0.000203719 0.000137241 0.001433622 12 1 0.000035367 0.000092237 0.000152792 13 1 0.000026512 -0.000041405 0.000184923 14 16 -0.000949298 -0.000000004 0.000211232 15 8 0.000794167 -0.000000252 -0.002226016 16 8 -0.003087146 -0.000000401 0.000098100 17 6 0.000203687 -0.000136491 0.001433392 18 1 0.000035376 -0.000092132 0.000152790 19 1 0.000026499 0.000041473 0.000184856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087146 RMS 0.000694498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004914774 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.48083 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067352 -0.697403 0.127263 2 6 0 1.884799 -1.412511 -0.120782 3 6 0 0.704274 -0.712089 -0.340872 4 6 0 0.704306 0.711896 -0.341191 5 6 0 1.884857 1.412364 -0.121390 6 6 0 3.067379 0.697315 0.126970 7 1 0 3.989100 -1.241669 0.330147 8 1 0 1.891520 -2.500683 -0.116597 9 1 0 1.891622 2.500538 -0.117673 10 1 0 3.989146 1.241631 0.329631 11 6 0 -0.654255 1.322453 -0.453828 12 1 0 -0.893138 1.627928 -1.490593 13 1 0 -0.750363 2.254734 0.133879 14 16 0 -1.696351 0.000074 0.141811 15 8 0 -2.967908 -0.000067 -0.543164 16 8 0 -1.680907 0.000425 1.586892 17 6 0 -0.654316 -1.322636 -0.453201 18 1 0 -0.893226 -1.628601 -1.489816 19 1 0 -0.750457 -2.254630 0.134956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404043 0.000000 3 C 2.409046 1.390205 0.000000 4 C 2.790978 2.440338 1.423984 0.000000 5 C 2.431304 2.824875 2.440338 1.390205 0.000000 6 C 1.394718 2.431304 2.790978 2.409046 1.404043 7 H 1.089498 2.158843 3.394230 3.880333 3.416960 8 H 2.166533 1.088201 2.158453 3.432285 3.913056 9 H 3.416015 3.913056 3.432285 2.158453 1.088201 10 H 2.156504 3.416960 3.880332 3.394230 2.158843 11 C 4.274089 3.746697 2.449024 1.493705 2.562360 12 H 4.869302 4.340229 3.057656 2.170730 3.104584 13 H 4.825982 4.523010 3.338172 2.173040 2.778333 14 S 4.814515 3.858625 2.550129 2.550124 3.858613 15 O 6.112292 5.071704 3.746041 3.746043 5.071705 16 O 5.016318 4.198429 3.148498 3.148482 4.198390 17 C 3.818202 2.562359 1.493704 2.449024 3.746695 18 H 4.378156 3.104573 2.170731 3.057674 4.340254 19 H 4.123188 2.778335 2.173037 3.338162 4.522991 6 7 8 9 10 6 C 0.000000 7 H 2.156504 0.000000 8 H 3.416015 2.486873 0.000000 9 H 2.166533 4.313243 5.001220 0.000000 10 H 1.089498 2.483300 4.313243 2.486873 0.000000 11 C 3.818204 5.361910 4.605546 2.825309 4.709726 12 H 4.378155 5.948607 5.166005 3.225096 5.224858 13 H 4.123197 5.892865 5.445757 2.665292 4.850530 14 S 4.814508 5.822521 4.381024 4.381005 5.822510 15 O 6.112292 7.120689 5.481704 5.481706 7.120688 16 O 5.016298 5.938955 4.681842 4.681781 5.938923 17 C 4.274086 4.709723 2.825309 4.605544 5.361905 18 H 4.869319 5.224852 3.225068 5.166037 5.948628 19 H 4.825963 4.850525 2.665307 5.445734 5.892842 11 12 13 14 15 11 C 0.000000 12 H 1.106916 0.000000 13 H 1.106248 1.747049 0.000000 14 S 1.785899 2.441270 2.445087 0.000000 15 O 2.666464 2.802260 3.234195 1.444316 0.000000 16 O 2.639377 3.569350 2.838850 1.445164 2.488676 17 C 2.645089 3.136725 3.626495 1.785900 2.666457 18 H 3.136733 3.256529 4.211541 2.441269 2.802246 19 H 3.626491 4.211534 4.509364 2.445087 3.234191 16 17 18 19 16 O 0.000000 17 C 2.639386 0.000000 18 H 3.569355 1.106916 0.000000 19 H 2.838860 1.106248 1.747048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833710 0.7095680 0.6327310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8758175517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951504532238E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623856 -0.000012123 -0.001342663 2 6 0.000384683 0.000038151 -0.000144103 3 6 0.000184334 0.000001677 0.000904248 4 6 0.000184380 -0.000001217 0.000904141 5 6 0.000384817 -0.000038196 -0.000144679 6 6 0.000623971 0.000011530 -0.001343056 7 1 0.000057210 0.000004090 -0.000197388 8 1 0.000031792 0.000003234 -0.000013402 9 1 0.000031812 -0.000003239 -0.000013489 10 1 0.000057219 -0.000004185 -0.000197455 11 6 0.000196639 0.000133015 0.001397462 12 1 0.000033764 0.000089868 0.000150569 13 1 0.000025973 -0.000041926 0.000180140 14 16 -0.000899070 0.000000003 0.000207587 15 8 0.000807500 -0.000000271 -0.002144579 16 8 -0.002985223 -0.000000351 0.000068766 17 6 0.000196611 -0.000132288 0.001397257 18 1 0.000033772 -0.000089767 0.000150568 19 1 0.000025960 0.000041993 0.000180076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985223 RMS 0.000671295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005122795 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.72521 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072121 -0.697416 0.117051 2 6 0 1.887656 -1.412373 -0.121910 3 6 0 0.705534 -0.712000 -0.334015 4 6 0 0.705566 0.711810 -0.334335 5 6 0 1.887715 1.412227 -0.122522 6 6 0 3.072149 0.697324 0.116755 7 1 0 3.995446 -1.241712 0.312535 8 1 0 1.894358 -2.500555 -0.117836 9 1 0 1.894462 2.500409 -0.118920 10 1 0 3.995495 1.241666 0.312013 11 6 0 -0.652694 1.323429 -0.443129 12 1 0 -0.890318 1.636508 -1.478051 13 1 0 -0.748037 2.251919 0.150915 14 16 0 -1.698795 0.000074 0.142359 15 8 0 -2.963447 -0.000068 -0.555552 16 8 0 -1.697967 0.000423 1.587514 17 6 0 -0.652755 -1.323607 -0.442504 18 1 0 -0.890405 -1.637172 -1.477273 19 1 0 -0.748133 -2.251808 0.151987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404002 0.000000 3 C 2.409234 1.390297 0.000000 4 C 2.791103 2.440209 1.423810 0.000000 5 C 2.431215 2.824600 2.440209 1.390297 0.000000 6 C 1.394741 2.431215 2.791103 2.409234 1.404002 7 H 1.089496 2.158853 3.394428 3.880465 3.416898 8 H 2.166473 1.088210 2.158464 3.432111 3.912790 9 H 3.415941 3.912790 3.432111 2.158464 1.088210 10 H 2.156541 3.416898 3.880464 3.394429 2.158853 11 C 4.274561 3.747156 2.449420 1.493581 2.562100 12 H 4.867492 4.341882 3.061217 2.170252 3.099230 13 H 4.826317 4.521985 3.336591 2.172640 2.779756 14 S 4.821698 3.863609 2.552406 2.552402 3.863598 15 O 6.112837 5.071081 3.743975 3.743977 5.071082 16 O 5.040137 4.216019 3.158581 3.158567 4.215985 17 C 3.818366 2.562099 1.493581 2.449420 3.747154 18 H 4.373399 3.099220 2.170254 3.061233 4.341904 19 H 4.124523 2.779758 2.172638 3.336582 4.521968 6 7 8 9 10 6 C 0.000000 7 H 2.156541 0.000000 8 H 3.415941 2.486860 0.000000 9 H 2.166473 4.313208 5.000964 0.000000 10 H 1.089496 2.483378 4.313208 2.486860 0.000000 11 C 3.818368 5.362480 4.606098 2.824607 4.709839 12 H 4.373399 5.946515 5.169129 3.216918 5.218371 13 H 4.124531 5.893404 5.444308 2.667839 4.852593 14 S 4.821693 5.830555 4.385384 4.385367 5.830546 15 O 6.112837 7.121900 5.481086 5.481088 7.121899 16 O 5.040120 5.965184 4.697649 4.697595 5.965156 17 C 4.274558 4.709837 2.824607 4.606097 5.362476 18 H 4.867508 5.218366 3.216893 5.169157 5.946534 19 H 4.826300 4.852588 2.667853 5.444288 5.893383 11 12 13 14 15 11 C 0.000000 12 H 1.107044 0.000000 13 H 1.106378 1.747142 0.000000 14 S 1.785607 2.440754 2.444344 0.000000 15 O 2.665307 2.797723 3.237064 1.444447 0.000000 16 O 2.639403 3.567458 2.834681 1.445155 2.488809 17 C 2.647036 3.145008 3.625687 1.785608 2.665301 18 H 3.145015 3.273680 4.218565 2.440753 2.797710 19 H 3.625685 4.218559 4.503727 2.444345 3.237060 16 17 18 19 16 O 0.000000 17 C 2.639411 0.000000 18 H 3.567462 1.107044 0.000000 19 H 2.834689 1.106378 1.747142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857945 0.7079793 0.6311853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7867824177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954902966746E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584809 -0.000012157 -0.001296967 2 6 0.000364799 0.000037332 -0.000143070 3 6 0.000178380 0.000001313 0.000869648 4 6 0.000178420 -0.000000871 0.000869550 5 6 0.000364915 -0.000037381 -0.000143581 6 6 0.000584911 0.000011578 -0.001297321 7 1 0.000052742 0.000004050 -0.000190319 8 1 0.000030107 0.000003168 -0.000013313 9 1 0.000030124 -0.000003173 -0.000013390 10 1 0.000052749 -0.000004142 -0.000190377 11 6 0.000189618 0.000128747 0.001361189 12 1 0.000032234 0.000087439 0.000148288 13 1 0.000025411 -0.000042411 0.000175292 14 16 -0.000850768 0.000000010 0.000203504 15 8 0.000818590 -0.000000284 -0.002064305 16 8 -0.002884273 -0.000000307 0.000040647 17 6 0.000189592 -0.000128045 0.001361004 18 1 0.000032240 -0.000087342 0.000148290 19 1 0.000025400 0.000042476 0.000175233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884273 RMS 0.000648494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005344464 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.96959 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076751 -0.697431 0.106847 2 6 0 1.890456 -1.412237 -0.123066 3 6 0 0.706791 -0.711911 -0.327193 4 6 0 0.706823 0.711725 -0.327514 5 6 0 1.890516 1.412090 -0.123682 6 6 0 3.076779 0.697334 0.106549 7 1 0 4.001585 -1.241754 0.294966 8 1 0 1.897137 -2.500428 -0.119108 9 1 0 1.897243 2.500282 -0.120198 10 1 0 4.001635 1.241700 0.294439 11 6 0 -0.651135 1.324404 -0.432351 12 1 0 -0.887549 1.645173 -1.465329 13 1 0 -0.745688 2.248995 0.168108 14 16 0 -1.701179 0.000074 0.142914 15 8 0 -2.958774 -0.000070 -0.567897 16 8 0 -1.715017 0.000421 1.587997 17 6 0 -0.651196 -1.324576 -0.431727 18 1 0 -0.887635 -1.645829 -1.464549 19 1 0 -0.745784 -2.248877 0.169174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403960 0.000000 3 C 2.409421 1.390391 0.000000 4 C 2.791226 2.440082 1.423635 0.000000 5 C 2.431126 2.824327 2.440082 1.390391 0.000000 6 C 1.394765 2.431126 2.791226 2.409421 1.403960 7 H 1.089493 2.158861 3.394625 3.880595 3.416836 8 H 2.166412 1.088219 2.158476 3.431939 3.912526 9 H 3.415869 3.912526 3.431939 2.158476 1.088219 10 H 2.156578 3.416836 3.880594 3.394625 2.158861 11 C 4.275007 3.747605 2.449816 1.493458 2.561826 12 H 4.865717 4.343586 3.064819 2.169786 3.093863 13 H 4.826615 4.520913 3.334964 2.172241 2.781209 14 S 4.828709 3.868489 2.554652 2.554648 3.868480 15 O 6.113031 5.070219 3.741794 3.741796 5.070220 16 O 5.063777 4.233530 3.168679 3.168666 4.233500 17 C 3.818502 2.561826 1.493458 2.449816 3.747604 18 H 4.368650 3.093854 2.169787 3.064833 4.343606 19 H 4.125850 2.781211 2.172239 3.334956 4.520898 6 7 8 9 10 6 C 0.000000 7 H 2.156578 0.000000 8 H 3.415869 2.486849 0.000000 9 H 2.166412 4.313172 5.000711 0.000000 10 H 1.089493 2.483454 4.313172 2.486849 0.000000 11 C 3.818504 5.363018 4.606642 2.823891 4.709918 12 H 4.368649 5.944461 5.172310 3.208684 5.211879 13 H 4.125857 5.893897 5.442797 2.670459 4.854655 14 S 4.828704 5.838388 4.389652 4.389637 5.838380 15 O 6.113031 7.122703 5.480244 5.480246 7.122703 16 O 5.063762 5.991199 4.713397 4.713349 5.991175 17 C 4.275004 4.709916 2.823891 4.606640 5.363014 18 H 4.865731 5.211875 3.208662 5.172336 5.944478 19 H 4.826600 4.854651 2.670472 5.442779 5.893878 11 12 13 14 15 11 C 0.000000 12 H 1.107171 0.000000 13 H 1.106508 1.747238 0.000000 14 S 1.785321 2.440244 2.443613 0.000000 15 O 2.664170 2.793239 3.240023 1.444575 0.000000 16 O 2.639428 3.565489 2.830507 1.445149 2.488937 17 C 2.648980 3.153348 3.624796 1.785322 2.664165 18 H 3.153355 3.291002 4.225561 2.440243 2.793228 19 H 3.624793 4.225556 4.497872 2.443614 3.240020 16 17 18 19 16 O 0.000000 17 C 2.639435 0.000000 18 H 3.565492 1.107171 0.000000 19 H 2.830515 1.106508 1.747238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881283 0.7064304 0.6296793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6998253830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000304 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958187413951E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547451 -0.000012079 -0.001252086 2 6 0.000345376 0.000036519 -0.000141710 3 6 0.000172460 0.000000833 0.000835989 4 6 0.000172496 -0.000000409 0.000835907 5 6 0.000345476 -0.000036572 -0.000142162 6 6 0.000547538 0.000011513 -0.001252400 7 1 0.000048478 0.000004013 -0.000183407 8 1 0.000028472 0.000003104 -0.000013183 9 1 0.000028487 -0.000003109 -0.000013252 10 1 0.000048484 -0.000004102 -0.000183459 11 6 0.000182654 0.000124426 0.001324846 12 1 0.000030770 0.000084957 0.000145957 13 1 0.000024832 -0.000042860 0.000170385 14 16 -0.000804331 0.000000016 0.000199070 15 8 0.000827545 -0.000000293 -0.001985246 16 8 -0.002784417 -0.000000268 0.000013776 17 6 0.000182631 -0.000123748 0.001324684 18 1 0.000030775 -0.000084864 0.000145961 19 1 0.000024823 0.000042924 0.000170330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784417 RMS 0.000626098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005581298 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.21397 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081240 -0.697446 0.096652 2 6 0 1.893197 -1.412102 -0.124249 3 6 0 0.708046 -0.711822 -0.320405 4 6 0 0.708078 0.711639 -0.320726 5 6 0 1.893257 1.411955 -0.124869 6 6 0 3.081269 0.697345 0.096351 7 1 0 4.007517 -1.241796 0.277439 8 1 0 1.899855 -2.500303 -0.120410 9 1 0 1.899963 2.500156 -0.121507 10 1 0 4.007568 1.241733 0.276907 11 6 0 -0.649578 1.325376 -0.421494 12 1 0 -0.884830 1.653920 -1.452426 13 1 0 -0.743316 2.245961 0.185451 14 16 0 -1.703505 0.000074 0.143475 15 8 0 -2.953889 -0.000072 -0.580194 16 8 0 -1.732055 0.000420 1.588340 17 6 0 -0.649639 -1.325543 -0.420871 18 1 0 -0.884916 -1.654567 -1.451644 19 1 0 -0.743414 -2.245835 0.186512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403915 0.000000 3 C 2.409605 1.390487 0.000000 4 C 2.791349 2.439957 1.423461 0.000000 5 C 2.431038 2.824057 2.439957 1.390487 0.000000 6 C 1.394791 2.431038 2.791348 2.409605 1.403915 7 H 1.089490 2.158867 3.394820 3.880723 3.416773 8 H 2.166351 1.088228 2.158489 3.431768 3.912265 9 H 3.415798 3.912266 3.431768 2.158489 1.088228 10 H 2.156616 3.416773 3.880723 3.394820 2.158867 11 C 4.275428 3.748045 2.450211 1.493337 2.561541 12 H 4.863978 4.345340 3.068462 2.169330 3.088483 13 H 4.826879 4.519794 3.333290 2.171843 2.782694 14 S 4.835546 3.873264 2.556864 2.556861 3.873256 15 O 6.112874 5.069117 3.739497 3.739499 5.069119 16 O 5.087235 4.250956 3.178787 3.178775 4.250930 17 C 3.818612 2.561541 1.493337 2.450211 3.748044 18 H 4.363908 3.088475 2.169331 3.068475 4.345358 19 H 4.127173 2.782696 2.171842 3.333283 4.519781 6 7 8 9 10 6 C 0.000000 7 H 2.156616 0.000000 8 H 3.415798 2.486838 0.000000 9 H 2.166351 4.313137 5.000459 0.000000 10 H 1.089490 2.483529 4.313137 2.486838 0.000000 11 C 3.818613 5.363526 4.607177 2.823165 4.709964 12 H 4.363908 5.942446 5.175549 3.200396 5.205386 13 H 4.127179 5.894347 5.441225 2.673156 4.856721 14 S 4.835542 5.846020 4.393828 4.393815 5.846013 15 O 6.112874 7.123102 5.479177 5.479180 7.123102 16 O 5.087222 6.016996 4.729081 4.729039 6.016975 17 C 4.275426 4.709963 2.823165 4.607175 5.363523 18 H 4.863990 5.205383 3.200376 5.175572 5.942461 19 H 4.826866 4.856717 2.673168 5.441209 5.894330 11 12 13 14 15 11 C 0.000000 12 H 1.107297 0.000000 13 H 1.106637 1.747335 0.000000 14 S 1.785042 2.439741 2.442894 0.000000 15 O 2.663052 2.788814 3.243071 1.444700 0.000000 16 O 2.639450 3.563441 2.826333 1.445148 2.489060 17 C 2.650919 3.161743 3.623816 1.785043 2.663048 18 H 3.161749 3.308488 4.232523 2.439740 2.788804 19 H 3.623813 4.232518 4.491796 2.442895 3.243068 16 17 18 19 16 O 0.000000 17 C 2.639456 0.000000 18 H 3.563444 1.107297 0.000000 19 H 2.826339 1.106637 1.747335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903745 0.7049214 0.6282127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6149528203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961359823116E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511652 -0.000012026 -0.001208018 2 6 0.000326578 0.000035717 -0.000140043 3 6 0.000166513 0.000000381 0.000803221 4 6 0.000166545 0.000000024 0.000803143 5 6 0.000326663 -0.000035772 -0.000140440 6 6 0.000511728 0.000011476 -0.001208296 7 1 0.000044411 0.000003977 -0.000176645 8 1 0.000026886 0.000003039 -0.000013017 9 1 0.000026899 -0.000003045 -0.000013078 10 1 0.000044416 -0.000004063 -0.000176691 11 6 0.000175764 0.000120073 0.001288473 12 1 0.000029369 0.000082427 0.000143579 13 1 0.000024239 -0.000043272 0.000165428 14 16 -0.000759707 0.000000020 0.000194360 15 8 0.000834446 -0.000000298 -0.001907462 16 8 -0.002685751 -0.000000234 -0.000011804 17 6 0.000175745 -0.000119420 0.001288331 18 1 0.000029373 -0.000082338 0.000143584 19 1 0.000024231 0.000043334 0.000165376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685751 RMS 0.000604108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005834106 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.45835 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085590 -0.697462 0.086465 2 6 0 1.895878 -1.411969 -0.125459 3 6 0 0.709295 -0.711733 -0.313650 4 6 0 0.709328 0.711554 -0.313972 5 6 0 1.895939 1.411821 -0.126082 6 6 0 3.085620 0.697356 0.086161 7 1 0 4.013245 -1.241836 0.259953 8 1 0 1.902512 -2.500179 -0.121740 9 1 0 1.902621 2.500032 -0.122843 10 1 0 4.013297 1.241766 0.259417 11 6 0 -0.648023 1.326344 -0.410559 12 1 0 -0.882161 1.662746 -1.439342 13 1 0 -0.740924 2.242813 0.202942 14 16 0 -1.705771 0.000074 0.144040 15 8 0 -2.948792 -0.000074 -0.592442 16 8 0 -1.749076 0.000418 1.588540 17 6 0 -0.648084 -1.326506 -0.409938 18 1 0 -0.882246 -1.663385 -1.438559 19 1 0 -0.741022 -2.242680 0.203998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403869 0.000000 3 C 2.409787 1.390584 0.000000 4 C 2.791469 2.439834 1.423288 0.000000 5 C 2.430951 2.823790 2.439834 1.390584 0.000000 6 C 1.394819 2.430951 2.791469 2.409787 1.403869 7 H 1.089488 2.158873 3.395012 3.880849 3.416709 8 H 2.166290 1.088236 2.158502 3.431599 3.912008 9 H 3.415728 3.912008 3.431599 2.158502 1.088236 10 H 2.156654 3.416709 3.880849 3.395012 2.158873 11 C 4.275826 3.748476 2.450605 1.493217 2.561245 12 H 4.862275 4.347144 3.072144 2.168885 3.083092 13 H 4.827111 4.518628 3.331569 2.171447 2.784215 14 S 4.842212 3.877933 2.559042 2.559039 3.877926 15 O 6.112368 5.067775 3.737083 3.737085 5.067777 16 O 5.110505 4.268292 3.188898 3.188889 4.268269 17 C 3.818696 2.561245 1.493216 2.450605 3.748474 18 H 4.359178 3.083085 2.168886 3.072155 4.347160 19 H 4.128495 2.784217 2.171446 3.331562 4.518616 6 7 8 9 10 6 C 0.000000 7 H 2.156654 0.000000 8 H 3.415728 2.486827 0.000000 9 H 2.166290 4.313101 5.000211 0.000000 10 H 1.089488 2.483602 4.313101 2.486827 0.000000 11 C 3.818697 5.364005 4.607702 2.822429 4.709981 12 H 4.359177 5.940471 5.178844 3.192057 5.198895 13 H 4.128500 5.894756 5.439590 2.675934 4.858796 14 S 4.842208 5.853453 4.397909 4.397898 5.853447 15 O 6.112368 7.123097 5.477886 5.477888 7.123097 16 O 5.110494 6.042572 4.744695 4.744659 6.042553 17 C 4.275825 4.709980 2.822429 4.607701 5.364003 18 H 4.862286 5.198892 3.192039 5.178864 5.940485 19 H 4.827099 4.858793 2.675944 5.439576 5.894741 11 12 13 14 15 11 C 0.000000 12 H 1.107421 0.000000 13 H 1.106766 1.747433 0.000000 14 S 1.784770 2.439244 2.442188 0.000000 15 O 2.661956 2.784453 3.246208 1.444821 0.000000 16 O 2.639469 3.561312 2.822160 1.445149 2.489177 17 C 2.652850 3.170188 3.622745 1.784771 2.661952 18 H 3.170193 3.326131 4.239444 2.439243 2.784444 19 H 3.622743 4.239439 4.485494 2.442188 3.246205 16 17 18 19 16 O 0.000000 17 C 2.639474 0.000000 18 H 3.561315 1.107421 0.000000 19 H 2.822166 1.106766 1.747433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925352 0.7034519 0.6267852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5321700067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964422144202E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477392 -0.000011960 -0.001164744 2 6 0.000308362 0.000034924 -0.000138117 3 6 0.000160579 -0.000000083 0.000771303 4 6 0.000160606 0.000000468 0.000771237 5 6 0.000308434 -0.000034981 -0.000138465 6 6 0.000477458 0.000011426 -0.001164992 7 1 0.000040536 0.000003943 -0.000170028 8 1 0.000025351 0.000002976 -0.000012823 9 1 0.000025361 -0.000002982 -0.000012876 10 1 0.000040540 -0.000004026 -0.000170068 11 6 0.000168955 0.000115694 0.001252106 12 1 0.000028029 0.000079852 0.000141156 13 1 0.000023635 -0.000043645 0.000160426 14 16 -0.000716848 0.000000026 0.000189434 15 8 0.000839373 -0.000000302 -0.001831001 16 8 -0.002588360 -0.000000205 -0.000036072 17 6 0.000168937 -0.000115065 0.001251984 18 1 0.000028032 -0.000079767 0.000141163 19 1 0.000023627 0.000043706 0.000160378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588360 RMS 0.000582527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006103916 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.70273 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089802 -0.697479 0.076286 2 6 0 1.898498 -1.411837 -0.126694 3 6 0 0.710540 -0.711645 -0.306927 4 6 0 0.710573 0.711469 -0.307249 5 6 0 1.898560 1.411689 -0.127320 6 6 0 3.089832 0.697368 0.075981 7 1 0 4.018769 -1.241876 0.242509 8 1 0 1.905105 -2.500056 -0.123097 9 1 0 1.905215 2.499909 -0.124205 10 1 0 4.018822 1.241797 0.241969 11 6 0 -0.646470 1.327308 -0.399549 12 1 0 -0.879540 1.671647 -1.426078 13 1 0 -0.738511 2.239550 0.220576 14 16 0 -1.707978 0.000074 0.144610 15 8 0 -2.943485 -0.000076 -0.604637 16 8 0 -1.766077 0.000417 1.588595 17 6 0 -0.646532 -1.327464 -0.398928 18 1 0 -0.879625 -1.672277 -1.425293 19 1 0 -0.738610 -2.239409 0.221628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403821 0.000000 3 C 2.409966 1.390682 0.000000 4 C 2.791589 2.439713 1.423115 0.000000 5 C 2.430864 2.823526 2.439713 1.390682 0.000000 6 C 1.394847 2.430864 2.791588 2.409966 1.403821 7 H 1.089485 2.158876 3.395203 3.880973 3.416645 8 H 2.166228 1.088245 2.158516 3.431431 3.911753 9 H 3.415660 3.911753 3.431431 2.158516 1.088245 10 H 2.156692 3.416645 3.880973 3.395203 2.158876 11 C 4.276203 3.748897 2.450997 1.493098 2.560939 12 H 4.860610 4.348996 3.075864 2.168450 3.077693 13 H 4.827312 4.517416 3.329799 2.171054 2.785773 14 S 4.848705 3.882495 2.561183 2.561181 3.882489 15 O 6.111512 5.066192 3.734550 3.734552 5.066194 16 O 5.133585 4.285532 3.199010 3.199002 4.285513 17 C 3.818756 2.560939 1.493098 2.450997 3.748896 18 H 4.354460 3.077687 2.168451 3.075873 4.349010 19 H 4.129819 2.785775 2.171052 3.329794 4.517405 6 7 8 9 10 6 C 0.000000 7 H 2.156692 0.000000 8 H 3.415660 2.486818 0.000000 9 H 2.166228 4.313066 4.999966 0.000000 10 H 1.089485 2.483673 4.313066 2.486818 0.000000 11 C 3.818757 5.364457 4.608218 2.821685 4.709969 12 H 4.354459 5.938538 5.182192 3.183670 5.192408 13 H 4.129823 5.895127 5.437894 2.678796 4.860883 14 S 4.848702 5.860687 4.401896 4.401886 5.860682 15 O 6.111513 7.122690 5.476368 5.476371 7.122690 16 O 5.133575 6.067922 4.760234 4.760203 6.067906 17 C 4.276201 4.709968 2.821685 4.608218 5.364455 18 H 4.860620 5.192405 3.183654 5.182210 5.938550 19 H 4.827301 4.860881 2.678806 5.437881 5.895114 11 12 13 14 15 11 C 0.000000 12 H 1.107544 0.000000 13 H 1.106893 1.747533 0.000000 14 S 1.784505 2.438755 2.441494 0.000000 15 O 2.660881 2.780160 3.249433 1.444939 0.000000 16 O 2.639483 3.559102 2.817993 1.445153 2.489289 17 C 2.654771 3.178678 3.621579 1.784505 2.660877 18 H 3.178682 3.343924 4.246315 2.438754 2.780153 19 H 3.621577 4.246311 4.478960 2.441494 3.249431 16 17 18 19 16 O 0.000000 17 C 2.639488 0.000000 18 H 3.559104 1.107544 0.000000 19 H 2.817998 1.106893 1.747533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946121 0.7020220 0.6253967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4514814164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967376326306E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444628 -0.000011887 -0.001122256 2 6 0.000290737 0.000034142 -0.000135965 3 6 0.000154668 -0.000000550 0.000740213 4 6 0.000154692 0.000000919 0.000740155 5 6 0.000290797 -0.000034200 -0.000136270 6 6 0.000444684 0.000011369 -0.001122475 7 1 0.000036847 0.000003909 -0.000163553 8 1 0.000023866 0.000002914 -0.000012604 9 1 0.000023876 -0.000002919 -0.000012650 10 1 0.000036850 -0.000003989 -0.000163588 11 6 0.000162235 0.000111302 0.001215780 12 1 0.000026745 0.000077237 0.000138691 13 1 0.000023020 -0.000043978 0.000155386 14 16 -0.000675714 0.000000028 0.000184334 15 8 0.000842401 -0.000000302 -0.001755902 16 8 -0.002492311 -0.000000179 -0.000059010 17 6 0.000162219 -0.000110696 0.001215675 18 1 0.000026748 -0.000077156 0.000138700 19 1 0.000023013 0.000044037 0.000155341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492311 RMS 0.000561354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006392043 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.94711 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.093874 -0.697496 0.066116 2 6 0 1.901057 -1.411707 -0.127954 3 6 0 0.711779 -0.711558 -0.300236 4 6 0 0.711811 0.711385 -0.300559 5 6 0 1.901120 1.411558 -0.128583 6 6 0 3.093905 0.697381 0.065809 7 1 0 4.024092 -1.241914 0.225107 8 1 0 1.907635 -2.499936 -0.124479 9 1 0 1.907746 2.499788 -0.125592 10 1 0 4.024146 1.241828 0.224562 11 6 0 -0.644921 1.328265 -0.388464 12 1 0 -0.876968 1.680619 -1.412633 13 1 0 -0.736079 2.236169 0.238349 14 16 0 -1.710126 0.000074 0.145184 15 8 0 -2.937968 -0.000078 -0.616778 16 8 0 -1.783054 0.000416 1.588504 17 6 0 -0.644983 -1.328416 -0.387844 18 1 0 -0.877052 -1.681241 -1.411846 19 1 0 -0.736179 -2.236021 0.239396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403771 0.000000 3 C 2.410143 1.390781 0.000000 4 C 2.791706 2.439594 1.422943 0.000000 5 C 2.430778 2.823266 2.439594 1.390781 0.000000 6 C 1.394877 2.430778 2.791706 2.410143 1.403771 7 H 1.089483 2.158879 3.395391 3.881096 3.416580 8 H 2.166167 1.088254 2.158531 3.431265 3.911502 9 H 3.415594 3.911502 3.431265 2.158531 1.088254 10 H 2.156731 3.416580 3.881095 3.395391 2.158879 11 C 4.276558 3.749309 2.451387 1.492981 2.560625 12 H 4.858983 4.350897 3.079619 2.168027 3.072287 13 H 4.827484 4.516156 3.327981 2.170662 2.787372 14 S 4.855026 3.886949 2.563287 2.563285 3.886944 15 O 6.110308 5.064367 3.731897 3.731899 5.064369 16 O 5.156469 4.302673 3.209117 3.209110 4.302656 17 C 3.818795 2.560625 1.492981 2.451387 3.749309 18 H 4.349756 3.072282 2.168028 3.079628 4.350909 19 H 4.131148 2.787373 2.170661 3.327976 4.516147 6 7 8 9 10 6 C 0.000000 7 H 2.156731 0.000000 8 H 3.415594 2.486809 0.000000 9 H 2.166167 4.313032 4.999724 0.000000 10 H 1.089483 2.483742 4.313032 2.486809 0.000000 11 C 3.818796 5.364883 4.608726 2.820936 4.709932 12 H 4.349756 5.936646 5.185594 3.175239 5.185929 13 H 4.131152 5.895461 5.436134 2.681746 4.862987 14 S 4.855023 5.867723 4.405787 4.405779 5.867719 15 O 6.110309 7.121882 5.474625 5.474627 7.121883 16 O 5.156461 6.093043 4.775694 4.775666 6.093029 17 C 4.276557 4.709931 2.820936 4.608725 5.364882 18 H 4.858992 5.185926 3.175225 5.185610 5.936657 19 H 4.827475 4.862985 2.681754 5.436123 5.895450 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.107020 1.747634 0.000000 14 S 1.784246 2.438273 2.440813 0.000000 15 O 2.659829 2.775942 3.252747 1.445054 0.000000 16 O 2.639494 3.556810 2.813835 1.445161 2.489397 17 C 2.656681 3.187208 3.620315 1.784246 2.659826 18 H 3.187212 3.361860 4.253130 2.438273 2.775935 19 H 3.620313 4.253126 4.472190 2.440813 3.252745 16 17 18 19 16 O 0.000000 17 C 2.639498 0.000000 18 H 3.556811 1.107665 0.000000 19 H 2.813839 1.107020 1.747634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966072 0.7006314 0.6240468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3728909107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970224315434E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413323 -0.000011802 -0.001080551 2 6 0.000273695 0.000033371 -0.000133615 3 6 0.000148795 -0.000001026 0.000709928 4 6 0.000148815 0.000001376 0.000709877 5 6 0.000273744 -0.000033430 -0.000133881 6 6 0.000413371 0.000011301 -0.001080738 7 1 0.000033339 0.000003877 -0.000157216 8 1 0.000022434 0.000002852 -0.000012364 9 1 0.000022442 -0.000002857 -0.000012405 10 1 0.000033341 -0.000003953 -0.000157247 11 6 0.000155609 0.000106906 0.001179522 12 1 0.000025517 0.000074588 0.000136186 13 1 0.000022397 -0.000044271 0.000150314 14 16 -0.000636263 0.000000030 0.000179100 15 8 0.000843600 -0.000000300 -0.001682199 16 8 -0.002397663 -0.000000156 -0.000080616 17 6 0.000155595 -0.000106324 0.001179434 18 1 0.000025518 -0.000074510 0.000136196 19 1 0.000022391 0.000044328 0.000150273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397663 RMS 0.000540588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006699649 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.19150 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097809 -0.697514 0.055956 2 6 0 1.903553 -1.411579 -0.129238 3 6 0 0.713011 -0.711471 -0.293576 4 6 0 0.713043 0.711302 -0.293899 5 6 0 1.903617 1.411430 -0.129869 6 6 0 3.097840 0.697394 0.055647 7 1 0 4.029214 -1.241952 0.207745 8 1 0 1.910100 -2.499817 -0.125886 9 1 0 1.910212 2.499668 -0.127003 10 1 0 4.029268 1.241857 0.207197 11 6 0 -0.643376 1.329216 -0.377305 12 1 0 -0.874442 1.689658 -1.399007 13 1 0 -0.733629 2.232668 0.256256 14 16 0 -1.712215 0.000074 0.145761 15 8 0 -2.932242 -0.000080 -0.628861 16 8 0 -1.800004 0.000415 1.588264 17 6 0 -0.643438 -1.329361 -0.376686 18 1 0 -0.874526 -1.690272 -1.398218 19 1 0 -0.733729 -2.232511 0.257299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403721 0.000000 3 C 2.410317 1.390881 0.000000 4 C 2.791822 2.439478 1.422773 0.000000 5 C 2.430693 2.823009 2.439478 1.390881 0.000000 6 C 1.394908 2.430693 2.791822 2.410317 1.403721 7 H 1.089480 2.158880 3.395576 3.881216 3.416516 8 H 2.166105 1.088262 2.158546 3.431101 3.911254 9 H 3.415529 3.911254 3.431101 2.158546 1.088262 10 H 2.156769 3.416516 3.881215 3.395576 2.158880 11 C 4.276893 3.749713 2.451775 1.492866 2.560304 12 H 4.857395 4.352844 3.083408 2.167615 3.066877 13 H 4.827629 4.514851 3.326114 2.170274 2.789013 14 S 4.861175 3.891295 2.565353 2.565351 3.891290 15 O 6.108756 5.062299 3.729123 3.729125 5.062301 16 O 5.179155 4.319708 3.219215 3.219209 4.319694 17 C 3.818814 2.560304 1.492866 2.451775 3.749712 18 H 4.345070 3.066873 2.167616 3.083416 4.352855 19 H 4.132486 2.789014 2.170273 3.326110 4.514842 6 7 8 9 10 6 C 0.000000 7 H 2.156769 0.000000 8 H 3.415529 2.486801 0.000000 9 H 2.166105 4.312997 4.999485 0.000000 10 H 1.089480 2.483809 4.312997 2.486801 0.000000 11 C 3.818814 5.365285 4.609223 2.820181 4.709871 12 H 4.345070 5.934798 5.189047 3.166766 5.179459 13 H 4.132489 5.895762 5.434312 2.684786 4.865111 14 S 4.861173 5.874562 4.409582 4.409575 5.874558 15 O 6.108757 7.120676 5.472654 5.472656 7.120676 16 O 5.179147 6.117932 4.791069 4.791045 6.117920 17 C 4.276892 4.709870 2.820181 4.609223 5.365284 18 H 4.857403 5.179457 3.166755 5.189061 5.934808 19 H 4.827622 4.865110 2.684793 5.434302 5.895752 11 12 13 14 15 11 C 0.000000 12 H 1.107784 0.000000 13 H 1.107145 1.747737 0.000000 14 S 1.783994 2.437799 2.440146 0.000000 15 O 2.658800 2.771801 3.256147 1.445166 0.000000 16 O 2.639500 3.554433 2.809689 1.445172 2.489499 17 C 2.658577 3.195775 3.618950 1.783994 2.658797 18 H 3.195779 3.379930 4.259882 2.437799 2.771796 19 H 3.618948 4.259878 4.465179 2.440146 3.256146 16 17 18 19 16 O 0.000000 17 C 2.639504 0.000000 18 H 3.554435 1.107784 0.000000 19 H 2.809692 1.107145 1.747737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985222 0.6992801 0.6227355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2964022081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972968052434E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383454 -0.000011681 -0.001039618 2 6 0.000257211 0.000032606 -0.000131092 3 6 0.000142981 -0.000001524 0.000680427 4 6 0.000142998 0.000001857 0.000680384 5 6 0.000257253 -0.000032666 -0.000131321 6 6 0.000383493 0.000011198 -0.001039784 7 1 0.000030011 0.000003844 -0.000151016 8 1 0.000021051 0.000002792 -0.000012106 9 1 0.000021056 -0.000002798 -0.000012141 10 1 0.000030012 -0.000003917 -0.000151042 11 6 0.000149086 0.000102518 0.001143364 12 1 0.000024343 0.000071907 0.000133644 13 1 0.000021768 -0.000044521 0.000145215 14 16 -0.000598489 0.000000034 0.000173751 15 8 0.000843056 -0.000000298 -0.001609910 16 8 -0.002304466 -0.000000136 -0.000100881 17 6 0.000149073 -0.000101959 0.001143291 18 1 0.000024344 -0.000071832 0.000133656 19 1 0.000021763 0.000044576 0.000145177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304466 RMS 0.000520230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007028002 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.43588 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.101605 -0.697533 0.045806 2 6 0 1.905987 -1.411454 -0.130544 3 6 0 0.714234 -0.711385 -0.286947 4 6 0 0.714267 0.711219 -0.287271 5 6 0 1.906050 1.411303 -0.131178 6 6 0 3.101636 0.697408 0.045496 7 1 0 4.034137 -1.241989 0.190425 8 1 0 1.912500 -2.499700 -0.127315 9 1 0 1.912613 2.499550 -0.128437 10 1 0 4.034192 1.241886 0.189874 11 6 0 -0.641835 1.330158 -0.366074 12 1 0 -0.871964 1.698761 -1.385200 13 1 0 -0.731163 2.229044 0.274294 14 16 0 -1.714245 0.000074 0.146341 15 8 0 -2.926307 -0.000083 -0.640883 16 8 0 -1.816924 0.000414 1.587875 17 6 0 -0.641897 -1.330298 -0.365457 18 1 0 -0.872048 -1.699367 -1.384409 19 1 0 -0.731263 -2.228880 0.275333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403669 0.000000 3 C 2.410489 1.390982 0.000000 4 C 2.791935 2.439364 1.422604 0.000000 5 C 2.430610 2.822757 2.439364 1.390982 0.000000 6 C 1.394940 2.430610 2.791935 2.410489 1.403669 7 H 1.089478 2.158880 3.395759 3.881333 3.416451 8 H 2.166044 1.088270 2.158562 3.430939 3.911010 9 H 3.415465 3.911010 3.430939 2.158562 1.088270 10 H 2.156808 3.416451 3.881333 3.395759 2.158880 11 C 4.277209 3.750107 2.452159 1.492752 2.559977 12 H 4.855847 4.354837 3.087230 2.167214 3.061465 13 H 4.827749 4.513499 3.324197 2.169888 2.790699 14 S 4.867153 3.895530 2.567377 2.567376 3.895526 15 O 6.106857 5.059988 3.726227 3.726228 5.059989 16 O 5.201638 4.336635 3.229300 3.229295 4.336622 17 C 3.818813 2.559976 1.492752 2.452159 3.750107 18 H 4.340404 3.061461 2.167215 3.087237 4.354846 19 H 4.133834 2.790700 2.169887 3.324193 4.513491 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415465 2.486793 0.000000 9 H 2.166044 4.312963 4.999250 0.000000 10 H 1.089478 2.483875 4.312963 2.486793 0.000000 11 C 3.818814 5.365663 4.609712 2.819424 4.709788 12 H 4.340403 5.932995 5.192551 3.158257 5.173003 13 H 4.133837 5.896031 5.432426 2.687920 4.867259 14 S 4.867151 5.881204 4.413279 4.413274 5.881201 15 O 6.106858 7.119072 5.470456 5.470458 7.119073 16 O 5.201632 6.142585 4.806355 4.806335 6.142575 17 C 4.277208 4.709787 2.819424 4.609711 5.365662 18 H 4.855854 5.173001 3.158246 5.192563 5.933003 19 H 4.827743 4.867258 2.687926 5.432417 5.896022 11 12 13 14 15 11 C 0.000000 12 H 1.107901 0.000000 13 H 1.107270 1.747840 0.000000 14 S 1.783748 2.437333 2.439493 0.000000 15 O 2.657795 2.767744 3.259634 1.445274 0.000000 16 O 2.639502 3.551972 2.805559 1.445186 2.489597 17 C 2.660457 3.204373 3.617480 1.783748 2.657793 18 H 3.204376 3.398128 4.266562 2.437333 2.767739 19 H 3.617479 4.266559 4.457924 2.439494 3.259633 16 17 18 19 16 O 0.000000 17 C 2.639505 0.000000 18 H 3.551974 1.107901 0.000000 19 H 2.805562 1.107270 1.747840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003588 0.6979679 0.6214624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2220177010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975609470423E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354952 -0.000011580 -0.000999461 2 6 0.000241344 0.000031860 -0.000128407 3 6 0.000137212 -0.000002003 0.000651702 4 6 0.000137227 0.000002319 0.000651662 5 6 0.000241375 -0.000031920 -0.000128600 6 6 0.000354985 0.000011114 -0.000999606 7 1 0.000026847 0.000003813 -0.000144951 8 1 0.000019720 0.000002732 -0.000011833 9 1 0.000019726 -0.000002738 -0.000011863 10 1 0.000026847 -0.000003883 -0.000144974 11 6 0.000142664 0.000098143 0.001107326 12 1 0.000023219 0.000069198 0.000131066 13 1 0.000021134 -0.000044726 0.000140098 14 16 -0.000562284 0.000000035 0.000168332 15 8 0.000840794 -0.000000293 -0.001539078 16 8 -0.002212766 -0.000000119 -0.000119818 17 6 0.000142653 -0.000097606 0.001107267 18 1 0.000023220 -0.000069127 0.000131079 19 1 0.000021130 0.000044781 0.000140061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212766 RMS 0.000500275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007379306 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.68026 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105264 -0.697551 0.035666 2 6 0 1.908355 -1.411330 -0.131873 3 6 0 0.715450 -0.711300 -0.280349 4 6 0 0.715482 0.711137 -0.280673 5 6 0 1.908420 1.411179 -0.132508 6 6 0 3.105295 0.697422 0.035355 7 1 0 4.038862 -1.242025 0.173146 8 1 0 1.914833 -2.499584 -0.128767 9 1 0 1.914947 2.499435 -0.129892 10 1 0 4.038918 1.241914 0.172593 11 6 0 -0.640298 1.331092 -0.354773 12 1 0 -0.869531 1.707924 -1.371213 13 1 0 -0.728679 2.225295 0.292457 14 16 0 -1.716216 0.000074 0.146923 15 8 0 -2.920164 -0.000085 -0.652843 16 8 0 -1.833811 0.000413 1.587334 17 6 0 -0.640360 -1.331226 -0.354156 18 1 0 -0.869615 -1.708522 -1.370419 19 1 0 -0.728780 -2.225123 0.293492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403616 0.000000 3 C 2.410657 1.391083 0.000000 4 C 2.792047 2.439252 1.422437 0.000000 5 C 2.430527 2.822509 2.439252 1.391083 0.000000 6 C 1.394973 2.430527 2.792047 2.410657 1.403616 7 H 1.089476 2.158879 3.395938 3.881449 3.416387 8 H 2.165984 1.088278 2.158578 3.430780 3.910770 9 H 3.415404 3.910770 3.430780 2.158578 1.088278 10 H 2.156846 3.416387 3.881449 3.395938 2.158879 11 C 4.277507 3.750492 2.452541 1.492640 2.559644 12 H 4.854340 4.356875 3.091083 2.166825 3.056053 13 H 4.827846 4.512100 3.322229 2.169506 2.792431 14 S 4.872959 3.899655 2.569361 2.569359 3.899652 15 O 6.104612 5.057432 3.723206 3.723207 5.057434 16 O 5.223914 4.353447 3.239368 3.239363 4.353436 17 C 3.818796 2.559644 1.492640 2.452541 3.750492 18 H 4.335758 3.056049 2.166825 3.091089 4.356883 19 H 4.135195 2.792433 2.169505 3.322226 4.512094 6 7 8 9 10 6 C 0.000000 7 H 2.156846 0.000000 8 H 3.415404 2.486786 0.000000 9 H 2.165984 4.312930 4.999019 0.000000 10 H 1.089476 2.483939 4.312930 2.486786 0.000000 11 C 3.818796 5.366019 4.610190 2.818665 4.709685 12 H 4.335758 5.931236 5.196103 3.149712 5.166563 13 H 4.135198 5.896269 5.430477 2.691151 4.869434 14 S 4.872957 5.887650 4.416879 4.416874 5.887647 15 O 6.104612 7.117072 5.468030 5.468032 7.117073 16 O 5.223909 6.166998 4.821548 4.821531 6.166989 17 C 4.277507 4.709684 2.818665 4.610190 5.366019 18 H 4.854346 5.166562 3.149704 5.196113 5.931244 19 H 4.827840 4.869433 2.691156 5.430469 5.896262 11 12 13 14 15 11 C 0.000000 12 H 1.108016 0.000000 13 H 1.107393 1.747945 0.000000 14 S 1.783510 2.436876 2.438856 0.000000 15 O 2.656815 2.763773 3.263206 1.445378 0.000000 16 O 2.639500 3.549426 2.801450 1.445203 2.489690 17 C 2.662318 3.212998 3.615903 1.783510 2.656813 18 H 3.213000 3.416446 4.273164 2.436875 2.763770 19 H 3.615901 4.273162 4.450419 2.438856 3.263205 16 17 18 19 16 O 0.000000 17 C 2.639502 0.000000 18 H 3.549427 1.108016 0.000000 19 H 2.801452 1.107393 1.747945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021189 0.6966947 0.6202274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1497402570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978150492225E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327798 -0.000011476 -0.000960079 2 6 0.000226057 0.000031127 -0.000125575 3 6 0.000131511 -0.000002479 0.000623731 4 6 0.000131524 0.000002780 0.000623698 5 6 0.000226083 -0.000031187 -0.000125742 6 6 0.000327825 0.000011027 -0.000960202 7 1 0.000023847 0.000003783 -0.000139020 8 1 0.000018441 0.000002674 -0.000011548 9 1 0.000018445 -0.000002679 -0.000011574 10 1 0.000023847 -0.000003849 -0.000139039 11 6 0.000136353 0.000093794 0.001071435 12 1 0.000022144 0.000066465 0.000128453 13 1 0.000020495 -0.000044887 0.000134964 14 16 -0.000527647 0.000000035 0.000162858 15 8 0.000836897 -0.000000288 -0.001469714 16 8 -0.002122599 -0.000000104 -0.000137430 17 6 0.000136343 -0.000093278 0.001071389 18 1 0.000022145 -0.000066397 0.000128466 19 1 0.000020491 0.000044939 0.000134930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122599 RMS 0.000480724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007754878 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.92464 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108785 -0.697570 0.025538 2 6 0 1.910659 -1.411208 -0.133224 3 6 0 0.716655 -0.711216 -0.273782 4 6 0 0.716688 0.711056 -0.274106 5 6 0 1.910724 1.411057 -0.133861 6 6 0 3.108816 0.697436 0.025225 7 1 0 4.043390 -1.242060 0.155909 8 1 0 1.917100 -2.499471 -0.130239 9 1 0 1.917215 2.499321 -0.131368 10 1 0 4.043447 1.241941 0.155353 11 6 0 -0.638766 1.332015 -0.343403 12 1 0 -0.867144 1.717142 -1.357045 13 1 0 -0.726181 2.221420 0.310741 14 16 0 -1.718128 0.000074 0.147508 15 8 0 -2.913813 -0.000087 -0.664738 16 8 0 -1.850660 0.000413 1.586641 17 6 0 -0.638828 -1.332143 -0.342786 18 1 0 -0.867228 -1.717732 -1.356248 19 1 0 -0.726282 -2.221240 0.311772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403563 0.000000 3 C 2.410822 1.391183 0.000000 4 C 2.792157 2.439143 1.422273 0.000000 5 C 2.430446 2.822265 2.439143 1.391183 0.000000 6 C 1.395006 2.430446 2.792157 2.410822 1.403563 7 H 1.089474 2.158877 3.396115 3.881562 3.416322 8 H 2.165924 1.088286 2.158594 3.430623 3.910535 9 H 3.415344 3.910535 3.430623 2.158594 1.088286 10 H 2.156884 3.416322 3.881562 3.396115 2.158877 11 C 4.277788 3.750869 2.452918 1.492531 2.559308 12 H 4.852874 4.358957 3.094964 2.166447 3.050643 13 H 4.827920 4.510656 3.320211 2.169128 2.794213 14 S 4.878593 3.903668 2.571301 2.571300 3.903666 15 O 6.102020 5.054632 3.720061 3.720062 5.054633 16 O 5.245981 4.370141 3.249415 3.249411 4.370132 17 C 3.818763 2.559307 1.492531 2.452918 3.750868 18 H 4.331136 3.050640 2.166447 3.094969 4.358964 19 H 4.136573 2.794214 2.169127 3.320208 4.510651 6 7 8 9 10 6 C 0.000000 7 H 2.156884 0.000000 8 H 3.415344 2.486780 0.000000 9 H 2.165924 4.312897 4.998792 0.000000 10 H 1.089474 2.484001 4.312897 2.486780 0.000000 11 C 3.818763 5.366354 4.610659 2.817907 4.709563 12 H 4.331136 5.929524 5.199702 3.141138 5.160143 13 H 4.136575 5.896480 5.428463 2.694481 4.871640 14 S 4.878592 5.893900 4.420380 4.420376 5.893898 15 O 6.102021 7.114678 5.465376 5.465378 7.114679 16 O 5.245976 6.191168 4.836643 4.836628 6.191161 17 C 4.277787 4.709563 2.817907 4.610659 5.366354 18 H 4.852879 5.160141 3.141130 5.199710 5.929530 19 H 4.827915 4.871639 2.694486 5.428457 5.896474 11 12 13 14 15 11 C 0.000000 12 H 1.108129 0.000000 13 H 1.107514 1.748050 0.000000 14 S 1.783278 2.436427 2.438233 0.000000 15 O 2.655860 2.759895 3.266862 1.445478 0.000000 16 O 2.639492 3.546794 2.797364 1.445223 2.489779 17 C 2.664158 3.221644 3.614214 1.783278 2.655858 18 H 3.221646 3.434874 4.279681 2.436426 2.759892 19 H 3.614213 4.279679 4.442660 2.438233 3.266862 16 17 18 19 16 O 0.000000 17 C 2.639494 0.000000 18 H 3.546795 1.108129 0.000000 19 H 2.797366 1.107514 1.748050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038039 0.6954604 0.6190303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0795721564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980593027714E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301958 -0.000011359 -0.000921465 2 6 0.000211343 0.000030409 -0.000122614 3 6 0.000125889 -0.000002960 0.000596505 4 6 0.000125899 0.000003246 0.000596476 5 6 0.000211364 -0.000030469 -0.000122752 6 6 0.000301981 0.000010929 -0.000921572 7 1 0.000021005 0.000003752 -0.000133221 8 1 0.000017212 0.000002617 -0.000011250 9 1 0.000017215 -0.000002622 -0.000011273 10 1 0.000021005 -0.000003816 -0.000133237 11 6 0.000130154 0.000089476 0.001035712 12 1 0.000021118 0.000063713 0.000125806 13 1 0.000019853 -0.000045001 0.000129820 14 16 -0.000494540 0.000000036 0.000157343 15 8 0.000831425 -0.000000282 -0.001401832 16 8 -0.002033996 -0.000000092 -0.000153729 17 6 0.000130145 -0.000088982 0.001035675 18 1 0.000021118 -0.000063647 0.000125820 19 1 0.000019850 0.000045052 0.000129789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033996 RMS 0.000461571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008156771 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.16902 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112169 -0.697590 0.015420 2 6 0 1.912897 -1.411089 -0.134595 3 6 0 0.717851 -0.711133 -0.267244 4 6 0 0.717884 0.710976 -0.267568 5 6 0 1.912962 1.410937 -0.135233 6 6 0 3.112200 0.697450 0.015106 7 1 0 4.047723 -1.242094 0.138714 8 1 0 1.919300 -2.499361 -0.131732 9 1 0 1.919415 2.499209 -0.132863 10 1 0 4.047780 1.241967 0.138156 11 6 0 -0.637239 1.332926 -0.331965 12 1 0 -0.864802 1.726411 -1.342698 13 1 0 -0.723668 2.217416 0.329141 14 16 0 -1.719981 0.000075 0.148094 15 8 0 -2.907256 -0.000090 -0.676565 16 8 0 -1.867469 0.000412 1.585794 17 6 0 -0.637302 -1.333049 -0.331348 18 1 0 -0.864886 -1.726994 -1.341898 19 1 0 -0.723770 -2.217228 0.330169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403509 0.000000 3 C 2.410983 1.391284 0.000000 4 C 2.792265 2.439037 1.422110 0.000000 5 C 2.430366 2.822026 2.439037 1.391284 0.000000 6 C 1.395040 2.430366 2.792265 2.410983 1.403509 7 H 1.089472 2.158874 3.396288 3.881672 3.416258 8 H 2.165864 1.088294 2.158611 3.430469 3.910304 9 H 3.415285 3.910304 3.430469 2.158611 1.088294 10 H 2.156922 3.416258 3.881672 3.396288 2.158874 11 C 4.278052 3.751236 2.453291 1.492423 2.558968 12 H 4.851449 4.361082 3.098873 2.166081 3.045237 13 H 4.827973 4.509166 3.318140 2.168754 2.796046 14 S 4.884056 3.907569 2.573197 2.573196 3.907567 15 O 6.099084 5.051587 3.716790 3.716790 5.051588 16 O 5.267834 4.386712 3.259436 3.259433 4.386705 17 C 3.818715 2.558968 1.492423 2.453291 3.751235 18 H 4.326540 3.045235 2.166081 3.098877 4.361088 19 H 4.137969 2.796047 2.168754 3.318138 4.509161 6 7 8 9 10 6 C 0.000000 7 H 2.156922 0.000000 8 H 3.415285 2.486775 0.000000 9 H 2.165864 4.312864 4.998570 0.000000 10 H 1.089472 2.484061 4.312864 2.486775 0.000000 11 C 3.818715 5.366669 4.611117 2.817151 4.709426 12 H 4.326539 5.927859 5.203346 3.132536 5.153744 13 H 4.137971 5.896664 5.426386 2.697915 4.873879 14 S 4.884055 5.899956 4.423781 4.423778 5.899954 15 O 6.099084 7.111891 5.462494 5.462496 7.111891 16 O 5.267830 6.215091 4.851636 4.851624 6.215085 17 C 4.278052 4.709426 2.817151 4.611117 5.366669 18 H 4.851454 5.153743 3.132529 5.203353 5.927864 19 H 4.827969 4.873878 2.697919 5.426381 5.896659 11 12 13 14 15 11 C 0.000000 12 H 1.108240 0.000000 13 H 1.107634 1.748156 0.000000 14 S 1.783053 2.435986 2.437626 0.000000 15 O 2.654930 2.756112 3.270601 1.445574 0.000000 16 O 2.639480 3.544076 2.793307 1.445245 2.489864 17 C 2.665975 3.230307 3.612411 1.783053 2.654929 18 H 3.230309 3.453405 4.286103 2.435986 2.756110 19 H 3.612410 4.286101 4.434645 2.437626 3.270601 16 17 18 19 16 O 0.000000 17 C 2.639482 0.000000 18 H 3.544077 1.108240 0.000000 19 H 2.793308 1.107634 1.748156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054158 0.6942649 0.6178709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0115153364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982938971136E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277394 -0.000011242 -0.000883620 2 6 0.000197206 0.000029706 -0.000119532 3 6 0.000120350 -0.000003435 0.000570010 4 6 0.000120360 0.000003706 0.000569985 5 6 0.000197221 -0.000029764 -0.000119649 6 6 0.000277414 0.000010827 -0.000883711 7 1 0.000018318 0.000003723 -0.000127553 8 1 0.000016033 0.000002561 -0.000010943 9 1 0.000016036 -0.000002566 -0.000010961 10 1 0.000018318 -0.000003784 -0.000127567 11 6 0.000124071 0.000085202 0.001000175 12 1 0.000020139 0.000060944 0.000123127 13 1 0.000019208 -0.000045066 0.000124672 14 16 -0.000462926 0.000000036 0.000151805 15 8 0.000824435 -0.000000275 -0.001335442 16 8 -0.001946984 -0.000000081 -0.000168727 17 6 0.000124063 -0.000084727 0.001000148 18 1 0.000020138 -0.000060882 0.000123141 19 1 0.000019206 0.000045116 0.000124642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946984 RMS 0.000442814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008584235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.41340 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115415 -0.697609 0.005314 2 6 0 1.915069 -1.410972 -0.135987 3 6 0 0.719035 -0.711052 -0.260735 4 6 0 0.719068 0.710898 -0.261060 5 6 0 1.915134 1.410819 -0.136627 6 6 0 3.115447 0.697465 0.004999 7 1 0 4.051861 -1.242127 0.121561 8 1 0 1.921431 -2.499252 -0.133244 9 1 0 1.921546 2.499100 -0.134378 10 1 0 4.051918 1.241992 0.121002 11 6 0 -0.635718 1.333824 -0.320460 12 1 0 -0.862505 1.735728 -1.328170 13 1 0 -0.721142 2.213282 0.347652 14 16 0 -1.721774 0.000075 0.148682 15 8 0 -2.900493 -0.000092 -0.688323 16 8 0 -1.884235 0.000412 1.584792 17 6 0 -0.635781 -1.333943 -0.319844 18 1 0 -0.862588 -1.736303 -1.327367 19 1 0 -0.721244 -2.213086 0.348676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403454 0.000000 3 C 2.411142 1.391384 0.000000 4 C 2.792370 2.438933 1.421950 0.000000 5 C 2.430287 2.821792 2.438933 1.391384 0.000000 6 C 1.395075 2.430287 2.792370 2.411142 1.403454 7 H 1.089470 2.158871 3.396458 3.881780 3.416195 8 H 2.165806 1.088302 2.158627 3.430317 3.910078 9 H 3.415229 3.910078 3.430317 2.158627 1.088302 10 H 2.156960 3.416195 3.881780 3.396458 2.158871 11 C 4.278301 3.751594 2.453659 1.492317 2.558627 12 H 4.850068 4.363248 3.102807 2.165726 3.039838 13 H 4.828007 4.507630 3.316017 2.168385 2.797932 14 S 4.889348 3.911358 2.575048 2.575047 3.911356 15 O 6.095803 5.048296 3.713391 3.713392 5.048297 16 O 5.289469 4.403157 3.269428 3.269426 4.403150 17 C 3.818654 2.558627 1.492317 2.453659 3.751593 18 H 4.321971 3.039836 2.165727 3.102811 4.363253 19 H 4.139386 2.797933 2.168384 3.316015 4.507626 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415229 2.486770 0.000000 9 H 2.165806 4.312833 4.998352 0.000000 10 H 1.089470 2.484119 4.312833 2.486770 0.000000 11 C 3.818654 5.366965 4.611566 2.816398 4.709274 12 H 4.321971 5.926241 5.207034 3.123910 5.147371 13 H 4.139388 5.896824 5.424244 2.701453 4.876155 14 S 4.889347 5.905817 4.427083 4.427080 5.905815 15 O 6.095803 7.108712 5.459383 5.459384 7.108713 16 O 5.289466 6.238765 4.866524 4.866514 6.238759 17 C 4.278300 4.709274 2.816398 4.611565 5.366964 18 H 4.850071 5.147370 3.123905 5.207040 5.926246 19 H 4.828004 4.876154 2.701457 5.424240 5.896819 11 12 13 14 15 11 C 0.000000 12 H 1.108349 0.000000 13 H 1.107753 1.748262 0.000000 14 S 1.782835 2.435555 2.437035 0.000000 15 O 2.654027 2.752430 3.274421 1.445667 0.000000 16 O 2.639464 3.541271 2.789281 1.445270 2.489945 17 C 2.667767 3.238981 3.610490 1.782835 2.654026 18 H 3.238983 3.472031 4.292425 2.435554 2.752428 19 H 3.610489 4.292423 4.426367 2.437035 3.274421 16 17 18 19 16 O 0.000000 17 C 2.639465 0.000000 18 H 3.541271 1.108349 0.000000 19 H 2.789283 1.107753 1.748262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069562 0.6931080 0.6167492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9455739527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000241 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985190198246E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254075 -0.000011113 -0.000846543 2 6 0.000183631 0.000029019 -0.000116347 3 6 0.000114904 -0.000003897 0.000544240 4 6 0.000114911 0.000004155 0.000544219 5 6 0.000183643 -0.000029077 -0.000116443 6 6 0.000254090 0.000010717 -0.000846621 7 1 0.000015780 0.000003694 -0.000122012 8 1 0.000014907 0.000002503 -0.000010625 9 1 0.000014909 -0.000002509 -0.000010641 10 1 0.000015780 -0.000003752 -0.000122024 11 6 0.000118129 0.000081021 0.000964843 12 1 0.000019203 0.000058153 0.000120389 13 1 0.000018559 -0.000045082 0.000119536 14 16 -0.000432773 0.000000036 0.000146240 15 8 0.000815968 -0.000000267 -0.001270569 16 8 -0.001861599 -0.000000072 -0.000182377 17 6 0.000118122 -0.000080566 0.000964824 18 1 0.000019202 -0.000058092 0.000120404 19 1 0.000018558 0.000045131 0.000119507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861599 RMS 0.000424450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009036593 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.65779 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.118526 -0.697629 -0.004780 2 6 0 1.917173 -1.410858 -0.137398 3 6 0 0.720207 -0.710971 -0.254256 4 6 0 0.720240 0.710821 -0.254581 5 6 0 1.917238 1.410705 -0.138039 6 6 0 3.118558 0.697480 -0.005096 7 1 0 4.055807 -1.242159 0.104450 8 1 0 1.923494 -2.499146 -0.134775 9 1 0 1.923609 2.498993 -0.135910 10 1 0 4.055864 1.242016 0.103889 11 6 0 -0.634203 1.334709 -0.308891 12 1 0 -0.860250 1.745087 -1.313463 13 1 0 -0.718604 2.209015 0.366269 14 16 0 -1.723509 0.000075 0.149270 15 8 0 -2.893524 -0.000095 -0.700008 16 8 0 -1.900954 0.000411 1.583633 17 6 0 -0.634266 -1.334822 -0.308275 18 1 0 -0.860334 -1.745654 -1.312657 19 1 0 -0.718706 -2.208811 0.367290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403400 0.000000 3 C 2.411296 1.391483 0.000000 4 C 2.792473 2.438832 1.421792 0.000000 5 C 2.430210 2.821563 2.438832 1.391483 0.000000 6 C 1.395109 2.430210 2.792473 2.411296 1.403400 7 H 1.089468 2.158866 3.396624 3.881886 3.416132 8 H 2.165748 1.088309 2.158644 3.430169 3.909857 9 H 3.415174 3.909857 3.430169 2.158644 1.088309 10 H 2.156997 3.416132 3.881886 3.396624 2.158866 11 C 4.278534 3.751942 2.454021 1.492214 2.558285 12 H 4.848729 4.365455 3.106765 2.165384 3.034448 13 H 4.828024 4.506049 3.313842 2.168021 2.799873 14 S 4.894468 3.915032 2.576852 2.576851 3.915030 15 O 6.092179 5.044759 3.709864 3.709865 5.044760 16 O 5.310884 4.419471 3.279388 3.279386 4.419466 17 C 3.818582 2.558284 1.492214 2.454022 3.751942 18 H 4.317432 3.034447 2.165384 3.106768 4.365459 19 H 4.140827 2.799874 2.168020 3.313840 4.506046 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415174 2.486766 0.000000 9 H 2.165748 4.312801 4.998139 0.000000 10 H 1.089468 2.484175 4.312801 2.486766 0.000000 11 C 3.818582 5.367242 4.612003 2.815650 4.709109 12 H 4.317432 5.924671 5.210763 3.115266 5.141026 13 H 4.140828 5.896961 5.422039 2.705100 4.878470 14 S 4.894467 5.911484 4.430284 4.430281 5.911482 15 O 6.092179 7.105144 5.456043 5.456045 7.105145 16 O 5.310882 6.262185 4.881302 4.881294 6.262180 17 C 4.278534 4.709109 2.815650 4.612003 5.367242 18 H 4.848732 5.141025 3.115261 5.210768 5.924675 19 H 4.828021 4.878470 2.705103 5.422035 5.896957 11 12 13 14 15 11 C 0.000000 12 H 1.108455 0.000000 13 H 1.107870 1.748369 0.000000 14 S 1.782624 2.435132 2.436460 0.000000 15 O 2.653150 2.748852 3.278321 1.445756 0.000000 16 O 2.639443 3.538379 2.785293 1.445298 2.490023 17 C 2.669531 3.247662 3.608449 1.782624 2.653149 18 H 3.247663 3.490741 4.298637 2.435132 2.748850 19 H 3.608448 4.298636 4.417826 2.436460 3.278321 16 17 18 19 16 O 0.000000 17 C 2.639444 0.000000 18 H 3.538379 1.108455 0.000000 19 H 2.785294 1.107870 1.748369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084268 0.6919896 0.6156649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8817444119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987348562376E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231964 -0.000010985 -0.000810220 2 6 0.000170622 0.000028350 -0.000113056 3 6 0.000109563 -0.000004375 0.000519169 4 6 0.000109569 0.000004619 0.000519151 5 6 0.000170631 -0.000028407 -0.000113136 6 6 0.000231976 0.000010605 -0.000810286 7 1 0.000013386 0.000003665 -0.000116601 8 1 0.000013827 0.000002451 -0.000010302 9 1 0.000013828 -0.000002456 -0.000010314 10 1 0.000013386 -0.000003720 -0.000116610 11 6 0.000112275 0.000076849 0.000929733 12 1 0.000018312 0.000055364 0.000117645 13 1 0.000017912 -0.000045047 0.000114391 14 16 -0.000404033 0.000000036 0.000140702 15 8 0.000806117 -0.000000259 -0.001207186 16 8 -0.001777826 -0.000000065 -0.000194825 17 6 0.000112269 -0.000076412 0.000929720 18 1 0.000018310 -0.000055306 0.000117661 19 1 0.000017911 0.000045094 0.000114365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777826 RMS 0.000406471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009529917 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.90217 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121499 -0.697649 -0.014861 2 6 0 1.919209 -1.410747 -0.138828 3 6 0 0.721366 -0.710893 -0.247805 4 6 0 0.721400 0.710745 -0.248130 5 6 0 1.919275 1.410593 -0.139470 6 6 0 3.121532 0.697495 -0.015178 7 1 0 4.059559 -1.242190 0.087382 8 1 0 1.925487 -2.499042 -0.136323 9 1 0 1.925603 2.498889 -0.137461 10 1 0 4.059617 1.242039 0.086819 11 6 0 -0.632694 1.335579 -0.297259 12 1 0 -0.858039 1.754483 -1.298578 13 1 0 -0.716054 2.204614 0.384986 14 16 0 -1.725184 0.000075 0.149859 15 8 0 -2.886352 -0.000097 -0.711618 16 8 0 -1.917623 0.000411 1.582318 17 6 0 -0.632757 -1.335686 -0.296643 18 1 0 -0.858123 -1.755043 -1.297768 19 1 0 -0.716156 -2.204402 0.386004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403345 0.000000 3 C 2.411447 1.391581 0.000000 4 C 2.792573 2.438733 1.421637 0.000000 5 C 2.430134 2.821339 2.438733 1.391581 0.000000 6 C 1.395144 2.430134 2.792573 2.411447 1.403345 7 H 1.089466 2.158861 3.396787 3.881988 3.416070 8 H 2.165691 1.088317 2.158660 3.430023 3.909641 9 H 3.415121 3.909641 3.430023 2.158660 1.088317 10 H 2.157033 3.416070 3.881988 3.396787 2.158861 11 C 4.278754 3.752281 2.454378 1.492113 2.557942 12 H 4.847433 4.367701 3.110743 2.165054 3.029070 13 H 4.828025 4.504423 3.311614 2.167662 2.801872 14 S 4.899417 3.918591 2.578608 2.578608 3.918590 15 O 6.088212 5.040976 3.706209 3.706209 5.040976 16 O 5.332075 4.435650 3.289311 3.289309 4.435646 17 C 3.818499 2.557942 1.492113 2.454378 3.752281 18 H 4.312925 3.029068 2.165054 3.110746 4.367704 19 H 4.142294 2.801872 2.167661 3.311612 4.504421 6 7 8 9 10 6 C 0.000000 7 H 2.157033 0.000000 8 H 3.415121 2.486762 0.000000 9 H 2.165691 4.312771 4.997931 0.000000 10 H 1.089466 2.484229 4.312771 2.486762 0.000000 11 C 3.818499 5.367503 4.612430 2.814909 4.708933 12 H 4.312925 5.923150 5.214531 3.106605 5.134712 13 H 4.142295 5.897077 5.419769 2.708856 4.880829 14 S 4.899417 5.916957 4.433383 4.433381 5.916956 15 O 6.088212 7.101188 5.452475 5.452476 7.101189 16 O 5.332073 6.285348 4.895967 4.895960 6.285345 17 C 4.278753 4.708933 2.814909 4.612430 5.367502 18 H 4.847435 5.134711 3.106602 5.214535 5.923153 19 H 4.828023 4.880828 2.708859 5.419765 5.897074 11 12 13 14 15 11 C 0.000000 12 H 1.108558 0.000000 13 H 1.107984 1.748475 0.000000 14 S 1.782420 2.434720 2.435903 0.000000 15 O 2.652300 2.745383 3.282299 1.445840 0.000000 16 O 2.639418 3.535400 2.781346 1.445327 2.490096 17 C 2.671265 3.256344 3.606284 1.782420 2.652299 18 H 3.256345 3.509526 4.304733 2.434719 2.745381 19 H 3.606284 4.304732 4.409017 2.435903 3.282298 16 17 18 19 16 O 0.000000 17 C 2.639419 0.000000 18 H 3.535400 1.108558 0.000000 19 H 2.781347 1.107984 1.748475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098292 0.6909096 0.6146178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8200303060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989415884897E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211025 -0.000010853 -0.000774651 2 6 0.000158165 0.000027699 -0.000109676 3 6 0.000104326 -0.000004839 0.000494787 4 6 0.000104331 0.000005070 0.000494771 5 6 0.000158171 -0.000027754 -0.000109739 6 6 0.000211036 0.000010490 -0.000774707 7 1 0.000011131 0.000003637 -0.000111316 8 1 0.000012795 0.000002399 -0.000009970 9 1 0.000012796 -0.000002404 -0.000009981 10 1 0.000011130 -0.000003689 -0.000111323 11 6 0.000106552 0.000072748 0.000894858 12 1 0.000017463 0.000052568 0.000114873 13 1 0.000017263 -0.000044962 0.000109256 14 16 -0.000376669 0.000000035 0.000135180 15 8 0.000794909 -0.000000250 -0.001145310 16 8 -0.001695696 -0.000000059 -0.000206023 17 6 0.000106546 -0.000072331 0.000894852 18 1 0.000017461 -0.000052513 0.000114889 19 1 0.000017263 0.000045007 0.000109230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695696 RMS 0.000388872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010060145 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.14655 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124337 -0.697669 -0.024930 2 6 0 1.921176 -1.410638 -0.140276 3 6 0 0.722512 -0.710815 -0.241381 4 6 0 0.722546 0.710670 -0.241707 5 6 0 1.921242 1.410483 -0.140919 6 6 0 3.124369 0.697510 -0.025247 7 1 0 4.063121 -1.242220 0.070355 8 1 0 1.927411 -2.498941 -0.137888 9 1 0 1.927527 2.498787 -0.139027 10 1 0 4.063179 1.242061 0.069791 11 6 0 -0.631192 1.336433 -0.285565 12 1 0 -0.855870 1.763913 -1.283515 13 1 0 -0.713495 2.200079 0.403798 14 16 0 -1.726800 0.000075 0.150449 15 8 0 -2.878976 -0.000100 -0.723151 16 8 0 -1.934239 0.000410 1.580845 17 6 0 -0.631255 -1.336534 -0.284949 18 1 0 -0.855954 -1.764465 -1.282702 19 1 0 -0.713596 -2.199858 0.404812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403291 0.000000 3 C 2.411594 1.391679 0.000000 4 C 2.792671 2.438638 1.421486 0.000000 5 C 2.430061 2.821121 2.438638 1.391679 0.000000 6 C 1.395179 2.430061 2.792671 2.411594 1.403291 7 H 1.089464 2.158855 3.396945 3.882088 3.416009 8 H 2.165635 1.088324 2.158677 3.429881 3.909430 9 H 3.415070 3.909430 3.429881 2.158677 1.088324 10 H 2.157070 3.416009 3.882088 3.396945 2.158855 11 C 4.278960 3.752611 2.454729 1.492015 2.557602 12 H 4.846180 4.369983 3.114741 2.164736 3.023705 13 H 4.828012 4.502753 3.309332 2.167308 2.803929 14 S 4.904196 3.922036 2.580316 2.580315 3.922035 15 O 6.083903 5.036946 3.702423 3.702423 5.036947 16 O 5.353038 4.451690 3.299194 3.299192 4.451687 17 C 3.818406 2.557602 1.492015 2.454729 3.752611 18 H 4.308452 3.023703 2.164736 3.114743 4.369986 19 H 4.143789 2.803929 2.167308 3.309330 4.502751 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415070 2.486759 0.000000 9 H 2.165635 4.312741 4.997728 0.000000 10 H 1.089464 2.484282 4.312741 2.486759 0.000000 11 C 3.818406 5.367747 4.612846 2.814176 4.708747 12 H 4.308452 5.921678 5.218337 3.097933 5.128431 13 H 4.143789 5.897174 5.417434 2.712726 4.883233 14 S 4.904195 5.922238 4.436381 4.436380 5.922237 15 O 6.083903 7.096846 5.448678 5.448679 7.096847 16 O 5.353037 6.308252 4.910513 4.910508 6.308249 17 C 4.278959 4.708747 2.814176 4.612846 5.367746 18 H 4.846183 5.128431 3.097930 5.218340 5.921681 19 H 4.828010 4.883233 2.712728 5.417431 5.897172 11 12 13 14 15 11 C 0.000000 12 H 1.108659 0.000000 13 H 1.108097 1.748581 0.000000 14 S 1.782222 2.434316 2.435362 0.000000 15 O 2.651477 2.742026 3.286352 1.445921 0.000000 16 O 2.639389 3.532334 2.777445 1.445360 2.490166 17 C 2.672967 3.265021 3.603993 1.782222 2.651477 18 H 3.265021 3.528378 4.310705 2.434316 2.742025 19 H 3.603993 4.310705 4.399937 2.435362 3.286352 16 17 18 19 16 O 0.000000 17 C 2.639390 0.000000 18 H 3.532334 1.108659 0.000000 19 H 2.777445 1.108097 1.748581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111652 0.6898679 0.6136079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7604322863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991393976639E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191229 -0.000010715 -0.000739828 2 6 0.000146253 0.000027066 -0.000106213 3 6 0.000099204 -0.000005299 0.000471081 4 6 0.000099208 0.000005518 0.000471066 5 6 0.000146257 -0.000027118 -0.000106263 6 6 0.000191237 0.000010368 -0.000739873 7 1 0.000009010 0.000003609 -0.000106154 8 1 0.000011810 0.000002348 -0.000009634 9 1 0.000011811 -0.000002353 -0.000009642 10 1 0.000009009 -0.000003660 -0.000106159 11 6 0.000100953 0.000068722 0.000860231 12 1 0.000016655 0.000049771 0.000112071 13 1 0.000016615 -0.000044825 0.000104133 14 16 -0.000350660 0.000000035 0.000129694 15 8 0.000782406 -0.000000241 -0.001084935 16 8 -0.001615212 -0.000000054 -0.000216002 17 6 0.000100948 -0.000068322 0.000860230 18 1 0.000016653 -0.000049718 0.000112087 19 1 0.000016615 0.000044868 0.000104109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615212 RMS 0.000371648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010630944 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.39093 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127038 -0.697689 -0.034986 2 6 0 1.923074 -1.410532 -0.141742 3 6 0 0.723644 -0.710740 -0.234985 4 6 0 0.723678 0.710598 -0.235311 5 6 0 1.923140 1.410377 -0.142385 6 6 0 3.127071 0.697526 -0.035303 7 1 0 4.066493 -1.242249 0.053370 8 1 0 1.929264 -2.498843 -0.139470 9 1 0 1.929381 2.498688 -0.140610 10 1 0 4.066550 1.242083 0.052805 11 6 0 -0.629697 1.337269 -0.273811 12 1 0 -0.853742 1.773371 -1.268276 13 1 0 -0.710926 2.195406 0.422699 14 16 0 -1.728357 0.000075 0.151039 15 8 0 -2.871397 -0.000102 -0.734606 16 8 0 -1.950799 0.000410 1.579213 17 6 0 -0.629760 -1.337365 -0.273196 18 1 0 -0.853826 -1.773915 -1.267459 19 1 0 -0.711028 -2.195177 0.423711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403236 0.000000 3 C 2.411737 1.391775 0.000000 4 C 2.792766 2.438545 1.421337 0.000000 5 C 2.429989 2.820909 2.438545 1.391775 0.000000 6 C 1.395214 2.429989 2.792766 2.411737 1.403236 7 H 1.089462 2.158849 3.397100 3.882185 3.415949 8 H 2.165580 1.088331 2.158693 3.429742 3.909226 9 H 3.415020 3.909226 3.429742 2.158693 1.088331 10 H 2.157105 3.415949 3.882185 3.397100 2.158849 11 C 4.279153 3.752931 2.455072 1.491919 2.557263 12 H 4.844972 4.372302 3.118757 2.164430 3.018355 13 H 4.827985 4.501038 3.306996 2.166961 2.806046 14 S 4.908803 3.925364 2.581973 2.581972 3.925364 15 O 6.079254 5.032669 3.698507 3.698507 5.032670 16 O 5.373771 4.467588 3.309033 3.309031 4.467585 17 C 3.818306 2.557263 1.491919 2.455072 3.752931 18 H 4.304014 3.018354 2.164430 3.118758 4.372305 19 H 4.145314 2.806047 2.166961 3.306995 4.501036 6 7 8 9 10 6 C 0.000000 7 H 2.157105 0.000000 8 H 3.415020 2.486757 0.000000 9 H 2.165580 4.312712 4.997531 0.000000 10 H 1.089462 2.484332 4.312712 2.486757 0.000000 11 C 3.818306 5.367975 4.613251 2.813453 4.708554 12 H 4.304014 5.920255 5.222178 3.089254 5.122187 13 H 4.145314 5.897254 5.415036 2.716710 4.885686 14 S 4.908802 5.927326 4.439277 4.439276 5.927325 15 O 6.079254 7.092119 5.444653 5.444654 7.092120 16 O 5.373769 6.330892 4.924939 4.924935 6.330890 17 C 4.279153 4.708554 2.813453 4.613251 5.367975 18 H 4.844974 5.122187 3.089251 5.222181 5.920257 19 H 4.827984 4.885686 2.716712 5.415033 5.897252 11 12 13 14 15 11 C 0.000000 12 H 1.108757 0.000000 13 H 1.108208 1.748687 0.000000 14 S 1.782032 2.433923 2.434840 0.000000 15 O 2.650682 2.738785 3.290479 1.445997 0.000000 16 O 2.639356 3.529181 2.773593 1.445394 2.490233 17 C 2.674634 3.273688 3.601573 1.782032 2.650681 18 H 3.273688 3.547286 4.316546 2.433923 2.738784 19 H 3.601573 4.316545 4.390584 2.434840 3.290479 16 17 18 19 16 O 0.000000 17 C 2.639357 0.000000 18 H 3.529181 1.108757 0.000000 19 H 2.773594 1.108208 1.748687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124363 0.6888643 0.6126349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7029505217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993284608917E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172537 -0.000010576 -0.000705739 2 6 0.000134884 0.000026451 -0.000102676 3 6 0.000094200 -0.000005750 0.000448033 4 6 0.000094204 0.000005958 0.000448019 5 6 0.000134886 -0.000026503 -0.000102714 6 6 0.000172543 0.000010245 -0.000705778 7 1 0.000007018 0.000003583 -0.000101114 8 1 0.000010871 0.000002299 -0.000009291 9 1 0.000010872 -0.000002304 -0.000009298 10 1 0.000007017 -0.000003630 -0.000101118 11 6 0.000095476 0.000064775 0.000825865 12 1 0.000015886 0.000046976 0.000109240 13 1 0.000015967 -0.000044634 0.000099028 14 16 -0.000325975 0.000000033 0.000124250 15 8 0.000768667 -0.000000232 -0.001026047 16 8 -0.001536376 -0.000000049 -0.000224789 17 6 0.000095471 -0.000064393 0.000825868 18 1 0.000015885 -0.000046924 0.000109256 19 1 0.000015967 0.000044675 0.000099005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536376 RMS 0.000354791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011246885 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.63531 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.129604 -0.697708 -0.045028 2 6 0 1.924902 -1.410430 -0.143224 3 6 0 0.724761 -0.710666 -0.228616 4 6 0 0.724795 0.710527 -0.228941 5 6 0 1.924968 1.410273 -0.143868 6 6 0 3.129637 0.697541 -0.045346 7 1 0 4.069675 -1.242278 0.036427 8 1 0 1.931047 -2.498747 -0.141066 9 1 0 1.931164 2.498592 -0.142207 10 1 0 4.069733 1.242103 0.035861 11 6 0 -0.628209 1.338086 -0.261999 12 1 0 -0.851655 1.782852 -1.252861 13 1 0 -0.708349 2.190596 0.441684 14 16 0 -1.729855 0.000075 0.151628 15 8 0 -2.863618 -0.000105 -0.745978 16 8 0 -1.967300 0.000409 1.577422 17 6 0 -0.628272 -1.338177 -0.261384 18 1 0 -0.851739 -1.783389 -1.252040 19 1 0 -0.708451 -2.190359 0.442693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403183 0.000000 3 C 2.411875 1.391869 0.000000 4 C 2.792859 2.438455 1.421192 0.000000 5 C 2.429919 2.820703 2.438455 1.391869 0.000000 6 C 1.395249 2.429919 2.792859 2.411875 1.403183 7 H 1.089460 2.158842 3.397250 3.882279 3.415889 8 H 2.165526 1.088337 2.158709 3.429607 3.909026 9 H 3.414973 3.909026 3.429607 2.158709 1.088337 10 H 2.157140 3.415889 3.882279 3.397250 2.158842 11 C 4.279334 3.753242 2.455408 1.491825 2.556928 12 H 4.843807 4.374656 3.122787 2.164137 3.013024 13 H 4.827947 4.499279 3.304607 2.166620 2.808226 14 S 4.913239 3.928576 2.583579 2.583578 3.928576 15 O 6.074265 5.028146 3.694459 3.694459 5.028147 16 O 5.394270 4.483339 3.318824 3.318823 4.483337 17 C 3.818199 2.556928 1.491825 2.455408 3.753242 18 H 4.299614 3.013023 2.164137 3.122788 4.374658 19 H 4.146872 2.808227 2.166620 3.304606 4.499278 6 7 8 9 10 6 C 0.000000 7 H 2.157140 0.000000 8 H 3.414973 2.486755 0.000000 9 H 2.165526 4.312684 4.997339 0.000000 10 H 1.089460 2.484381 4.312684 2.486755 0.000000 11 C 3.818199 5.368189 4.613644 2.812741 4.708354 12 H 4.299614 5.918882 5.226051 3.080570 5.115982 13 H 4.146872 5.897319 5.412573 2.720812 4.888190 14 S 4.913239 5.932222 4.442070 4.442069 5.932222 15 O 6.074265 7.087010 5.440399 5.440400 7.087010 16 O 5.394268 6.353267 4.939240 4.939236 6.353265 17 C 4.279334 4.708353 2.812741 4.613644 5.368189 18 H 4.843808 5.115982 3.080568 5.226054 5.918884 19 H 4.827946 4.888190 2.720813 5.412571 5.897317 11 12 13 14 15 11 C 0.000000 12 H 1.108852 0.000000 13 H 1.108316 1.748793 0.000000 14 S 1.781849 2.433540 2.434335 0.000000 15 O 2.649914 2.735665 3.294677 1.446069 0.000000 16 O 2.639321 3.525942 2.769797 1.445430 2.490296 17 C 2.676264 3.282340 3.599022 1.781849 2.649914 18 H 3.282340 3.566242 4.322247 2.433540 2.735664 19 H 3.599021 4.322247 4.380955 2.434335 3.294677 16 17 18 19 16 O 0.000000 17 C 2.639321 0.000000 18 H 3.525942 1.108851 0.000000 19 H 2.769797 1.108317 1.748793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136444 0.6878987 0.6116988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6475852428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995089519477E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154925 -0.000010426 -0.000672378 2 6 0.000124032 0.000025857 -0.000099076 3 6 0.000089328 -0.000006209 0.000425625 4 6 0.000089330 0.000006405 0.000425611 5 6 0.000124035 -0.000025907 -0.000099097 6 6 0.000154928 0.000010112 -0.000672399 7 1 0.000005151 0.000003557 -0.000096196 8 1 0.000009979 0.000002252 -0.000008947 9 1 0.000009979 -0.000002257 -0.000008948 10 1 0.000005150 -0.000003602 -0.000096196 11 6 0.000090118 0.000060907 0.000791773 12 1 0.000015156 0.000044184 0.000106380 13 1 0.000015319 -0.000044387 0.000093942 14 16 -0.000302592 0.000000030 0.000118822 15 8 0.000753763 -0.000000226 -0.000968617 16 8 -0.001459190 -0.000000040 -0.000232400 17 6 0.000090113 -0.000060541 0.000791782 18 1 0.000015153 -0.000044138 0.000106397 19 1 0.000015321 0.000044429 0.000093922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459190 RMS 0.000338295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011913178 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.87969 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132035 -0.697728 -0.055056 2 6 0 1.926659 -1.410330 -0.144723 3 6 0 0.725863 -0.710594 -0.222272 4 6 0 0.725896 0.710457 -0.222597 5 6 0 1.926725 1.410173 -0.145367 6 6 0 3.132068 0.697556 -0.055375 7 1 0 4.072670 -1.242305 0.019524 8 1 0 1.932758 -2.498655 -0.142677 9 1 0 1.932875 2.498498 -0.143818 10 1 0 4.072728 1.242123 0.018958 11 6 0 -0.626729 1.338884 -0.250131 12 1 0 -0.849608 1.792352 -1.237272 13 1 0 -0.705765 2.185647 0.460747 14 16 0 -1.731294 0.000076 0.152217 15 8 0 -2.855638 -0.000108 -0.757267 16 8 0 -1.983738 0.000409 1.575470 17 6 0 -0.626791 -1.338970 -0.249516 18 1 0 -0.849692 -1.792882 -1.236447 19 1 0 -0.705867 -2.185401 0.461753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403129 0.000000 3 C 2.412010 1.391962 0.000000 4 C 2.792948 2.438367 1.421051 0.000000 5 C 2.429850 2.820503 2.438368 1.391962 0.000000 6 C 1.395284 2.429850 2.792948 2.412010 1.403129 7 H 1.089459 2.158835 3.397396 3.882370 3.415831 8 H 2.165474 1.088344 2.158725 3.429476 3.908833 9 H 3.414927 3.908833 3.429476 2.158725 1.088344 10 H 2.157174 3.415831 3.882370 3.397396 2.158835 11 C 4.279503 3.753542 2.455736 1.491735 2.556596 12 H 4.842686 4.377042 3.126831 2.163856 3.007714 13 H 4.827900 4.497477 3.302163 2.166287 2.810470 14 S 4.917505 3.931671 2.585133 2.585132 3.931671 15 O 6.068938 5.023376 3.690279 3.690279 5.023377 16 O 5.414531 4.498940 3.328564 3.328563 4.498938 17 C 3.818086 2.556596 1.491735 2.455736 3.753542 18 H 4.295253 3.007713 2.163856 3.126832 4.377044 19 H 4.148464 2.810470 2.166286 3.302162 4.497476 6 7 8 9 10 6 C 0.000000 7 H 2.157174 0.000000 8 H 3.414927 2.486754 0.000000 9 H 2.165474 4.312657 4.997153 0.000000 10 H 1.089459 2.484427 4.312657 2.486754 0.000000 11 C 3.818086 5.368389 4.614025 2.812042 4.708149 12 H 4.295253 5.917558 5.229956 3.071888 5.109819 13 H 4.148465 5.897370 5.410047 2.725032 4.890748 14 S 4.917505 5.936927 4.444760 4.444759 5.936927 15 O 6.068938 7.081519 5.435918 5.435919 7.081519 16 O 5.414530 6.375373 4.953412 4.953409 6.375372 17 C 4.279503 4.708148 2.812042 4.614025 5.368389 18 H 4.842688 5.109819 3.071886 5.229958 5.917560 19 H 4.827898 4.890748 2.725034 5.410045 5.897368 11 12 13 14 15 11 C 0.000000 12 H 1.108943 0.000000 13 H 1.108423 1.748897 0.000000 14 S 1.781672 2.433168 2.433849 0.000000 15 O 2.649174 2.732668 3.298944 1.446137 0.000000 16 O 2.639282 3.522617 2.766059 1.445468 2.490356 17 C 2.677854 3.290970 3.596336 1.781672 2.649174 18 H 3.290971 3.585234 4.327802 2.433168 2.732667 19 H 3.596335 4.327801 4.371047 2.433849 3.298944 16 17 18 19 16 O 0.000000 17 C 2.639283 0.000000 18 H 3.522617 1.108943 0.000000 19 H 2.766060 1.108423 1.748897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147910 0.6869711 0.6107994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5943375953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996810409997E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138316 -0.000010331 -0.000639724 2 6 0.000113758 0.000025284 -0.000095399 3 6 0.000084549 -0.000006594 0.000403818 4 6 0.000084551 0.000006778 0.000403815 5 6 0.000113757 -0.000025332 -0.000095418 6 6 0.000138321 0.000010032 -0.000639755 7 1 0.000003405 0.000003532 -0.000091389 8 1 0.000009132 0.000002206 -0.000008595 9 1 0.000009132 -0.000002210 -0.000008601 10 1 0.000003405 -0.000003574 -0.000091393 11 6 0.000084894 0.000057159 0.000757960 12 1 0.000014483 0.000041400 0.000103491 13 1 0.000014674 -0.000044087 0.000088889 14 16 -0.000280462 0.000000033 0.000113432 15 8 0.000737686 -0.000000213 -0.000912689 16 8 -0.001383651 -0.000000045 -0.000238785 17 6 0.000084892 -0.000056814 0.000757973 18 1 0.000014483 -0.000041348 0.000103506 19 1 0.000014675 0.000044124 0.000088864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383651 RMS 0.000322150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012629755 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.12407 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134330 -0.697747 -0.065071 2 6 0 1.928345 -1.410234 -0.146236 3 6 0 0.726948 -0.710523 -0.215953 4 6 0 0.726981 0.710390 -0.216279 5 6 0 1.928411 1.410076 -0.146881 6 6 0 3.134363 0.697570 -0.065390 7 1 0 4.075477 -1.242331 0.002663 8 1 0 1.934398 -2.498565 -0.144300 9 1 0 1.934515 2.498408 -0.145443 10 1 0 4.075535 1.242141 0.002096 11 6 0 -0.625256 1.339661 -0.238209 12 1 0 -0.847599 1.801865 -1.221511 13 1 0 -0.703176 2.180557 0.479881 14 16 0 -1.732673 0.000076 0.152805 15 8 0 -2.847459 -0.000110 -0.768471 16 8 0 -2.000111 0.000409 1.573357 17 6 0 -0.625319 -1.339741 -0.237593 18 1 0 -0.847684 -1.802387 -1.220682 19 1 0 -0.703278 -2.180303 0.480884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403077 0.000000 3 C 2.412140 1.392052 0.000000 4 C 2.793035 2.438283 1.420914 0.000000 5 C 2.429784 2.820309 2.438283 1.392052 0.000000 6 C 1.395318 2.429784 2.793035 2.412140 1.403077 7 H 1.089457 2.158828 3.397537 3.882458 3.415775 8 H 2.165423 1.088350 2.158741 3.429348 3.908646 9 H 3.414883 3.908646 3.429348 2.158741 1.088350 10 H 2.157208 3.415775 3.882458 3.397537 2.158828 11 C 4.279662 3.753833 2.456056 1.491647 2.556270 12 H 4.841609 4.379459 3.130885 2.163588 3.002426 13 H 4.827843 4.495632 3.299665 2.165960 2.812779 14 S 4.921600 3.934648 2.586633 2.586633 3.934648 15 O 6.063273 5.018360 3.685967 3.685967 5.018360 16 O 5.434553 4.514386 3.338250 3.338249 4.514385 17 C 3.817969 2.556270 1.491647 2.456056 3.753833 18 H 4.290933 3.002426 2.163588 3.130886 4.379460 19 H 4.150094 2.812780 2.165960 3.299664 4.495631 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414883 2.486753 0.000000 9 H 2.165423 4.312630 4.996973 0.000000 10 H 1.089457 2.484472 4.312630 2.486753 0.000000 11 C 3.817969 5.368575 4.614394 2.811357 4.707940 12 H 4.290933 5.916284 5.233889 3.063210 5.103700 13 H 4.150094 5.897409 5.407457 2.729373 4.893362 14 S 4.921600 5.941442 4.447346 4.447346 5.941441 15 O 6.063273 7.075649 5.431209 5.431209 7.075649 16 O 5.434552 6.397207 4.967452 4.967450 6.397206 17 C 4.279662 4.707940 2.811357 4.614394 5.368575 18 H 4.841610 5.103700 3.063208 5.233890 5.916285 19 H 4.827842 4.893362 2.729374 5.407455 5.897408 11 12 13 14 15 11 C 0.000000 12 H 1.109032 0.000000 13 H 1.108526 1.749000 0.000000 14 S 1.781503 2.432806 2.433381 0.000000 15 O 2.648462 2.729799 3.303277 1.446201 0.000000 16 O 2.639241 3.519207 2.762386 1.445508 2.490413 17 C 2.679403 3.299575 3.593513 1.781503 2.648462 18 H 3.299575 3.604252 4.333203 2.432806 2.729798 19 H 3.593512 4.333202 4.360861 2.433381 3.303277 16 17 18 19 16 O 0.000000 17 C 2.639242 0.000000 18 H 3.519207 1.109032 0.000000 19 H 2.762387 1.108526 1.749000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158777 0.6860813 0.6099366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5432067833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998448942419E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122754 -0.000010174 -0.000607768 2 6 0.000103934 0.000024730 -0.000091682 3 6 0.000079939 -0.000007040 0.000382641 4 6 0.000079942 0.000007216 0.000382631 5 6 0.000103934 -0.000024776 -0.000091698 6 6 0.000122758 0.000009889 -0.000607791 7 1 0.000001775 0.000003507 -0.000086701 8 1 0.000008329 0.000002162 -0.000008243 9 1 0.000008329 -0.000002166 -0.000008246 10 1 0.000001774 -0.000003547 -0.000086703 11 6 0.000079788 0.000053487 0.000724436 12 1 0.000013825 0.000038630 0.000100574 13 1 0.000014031 -0.000043729 0.000083856 14 16 -0.000259497 0.000000030 0.000108092 15 8 0.000720500 -0.000000202 -0.000858213 16 8 -0.001309753 -0.000000043 -0.000244054 17 6 0.000079785 -0.000053154 0.000724445 18 1 0.000013823 -0.000038583 0.000100587 19 1 0.000014031 0.000043764 0.000083835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309753 RMS 0.000306349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013409275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.36845 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136491 -0.697767 -0.075072 2 6 0 1.929960 -1.410140 -0.147764 3 6 0 0.728017 -0.710455 -0.209659 4 6 0 0.728050 0.710325 -0.209984 5 6 0 1.930026 1.409982 -0.148409 6 6 0 3.136524 0.697585 -0.075391 7 1 0 4.078099 -1.242357 -0.014157 8 1 0 1.935966 -2.498478 -0.145937 9 1 0 1.936083 2.498320 -0.147081 10 1 0 4.078157 1.242158 -0.014725 11 6 0 -0.623792 1.340416 -0.226233 12 1 0 -0.845629 1.811386 -1.205578 13 1 0 -0.700583 2.175328 0.499081 14 16 0 -1.733994 0.000076 0.153392 15 8 0 -2.839082 -0.000113 -0.779586 16 8 0 -2.016416 0.000409 1.571083 17 6 0 -0.623855 -1.340491 -0.225617 18 1 0 -0.845714 -1.811901 -1.204746 19 1 0 -0.700685 -2.175065 0.500081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403025 0.000000 3 C 2.412265 1.392141 0.000000 4 C 2.793119 2.438202 1.420780 0.000000 5 C 2.429720 2.820122 2.438202 1.392141 0.000000 6 C 1.395352 2.429720 2.793119 2.412265 1.403025 7 H 1.089455 2.158820 3.397674 3.882543 3.415720 8 H 2.165374 1.088356 2.158756 3.429225 3.908466 9 H 3.414841 3.908466 3.429225 2.158756 1.088356 10 H 2.157240 3.415720 3.882543 3.397674 2.158820 11 C 4.279810 3.754113 2.456367 1.491562 2.555950 12 H 4.840576 4.381906 3.134948 2.163333 2.997163 13 H 4.827780 4.493745 3.297113 2.165641 2.815155 14 S 4.925526 3.937506 2.588079 2.588079 3.937506 15 O 6.057272 5.013097 3.681521 3.681522 5.013097 16 O 5.454331 4.529676 3.347877 3.347876 4.529675 17 C 3.817848 2.555950 1.491562 2.456367 3.754113 18 H 4.286656 2.997163 2.163333 3.134949 4.381907 19 H 4.151762 2.815156 2.165641 3.297112 4.493744 6 7 8 9 10 6 C 0.000000 7 H 2.157240 0.000000 8 H 3.414841 2.486753 0.000000 9 H 2.165374 4.312605 4.996799 0.000000 10 H 1.089455 2.484515 4.312605 2.486753 0.000000 11 C 3.817848 5.368749 4.614751 2.810688 4.707729 12 H 4.286656 5.915059 5.237847 3.054540 5.097628 13 H 4.151762 5.897438 5.404804 2.733836 4.896035 14 S 4.925525 5.945765 4.449829 4.449828 5.945765 15 O 6.057272 7.069402 5.426272 5.426273 7.069402 16 O 5.454330 6.418766 4.981357 4.981355 6.418765 17 C 4.279810 4.707729 2.810688 4.614751 5.368749 18 H 4.840576 5.097628 3.054539 5.237849 5.915060 19 H 4.827779 4.896035 2.733837 5.404803 5.897437 11 12 13 14 15 11 C 0.000000 12 H 1.109117 0.000000 13 H 1.108627 1.749102 0.000000 14 S 1.781341 2.432455 2.432932 0.000000 15 O 2.647778 2.727060 3.307675 1.446260 0.000000 16 O 2.639198 3.515713 2.758782 1.445549 2.490467 17 C 2.680907 3.308147 3.590551 1.781341 2.647778 18 H 3.308148 3.623288 4.338442 2.432455 2.727060 19 H 3.590551 4.338442 4.350393 2.432932 3.307674 16 17 18 19 16 O 0.000000 17 C 2.639199 0.000000 18 H 3.515713 1.109117 0.000000 19 H 2.758782 1.108627 1.749102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169061 0.6852291 0.6091103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4941916227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100000673624 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108152 -0.000010041 -0.000576489 2 6 0.000094645 0.000024198 -0.000087902 3 6 0.000075455 -0.000007450 0.000362033 4 6 0.000075457 0.000007615 0.000362026 5 6 0.000094645 -0.000024242 -0.000087914 6 6 0.000108154 0.000009772 -0.000576508 7 1 0.000000257 0.000003482 -0.000082131 8 1 0.000007569 0.000002121 -0.000007890 9 1 0.000007569 -0.000002125 -0.000007892 10 1 0.000000256 -0.000003520 -0.000082133 11 6 0.000074804 0.000049926 0.000691197 12 1 0.000013195 0.000035874 0.000097628 13 1 0.000013390 -0.000043315 0.000078859 14 16 -0.000239741 0.000000029 0.000102829 15 8 0.000702276 -0.000000192 -0.000805163 16 8 -0.001237469 -0.000000042 -0.000248237 17 6 0.000074802 -0.000049609 0.000691207 18 1 0.000013193 -0.000035829 0.000097641 19 1 0.000013391 0.000043349 0.000078838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237469 RMS 0.000290882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014254269 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.61284 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.138517 -0.697786 -0.085058 2 6 0 1.931501 -1.410051 -0.149305 3 6 0 0.729068 -0.710389 -0.203388 4 6 0 0.729101 0.710262 -0.203714 5 6 0 1.931567 1.409891 -0.149951 6 6 0 3.138550 0.697599 -0.085378 7 1 0 4.080535 -1.242381 -0.030938 8 1 0 1.937462 -2.498395 -0.147586 9 1 0 1.937579 2.498236 -0.148730 10 1 0 4.080593 1.242175 -0.031507 11 6 0 -0.622337 1.341148 -0.214207 12 1 0 -0.843695 1.820911 -1.189477 13 1 0 -0.697987 2.169957 0.518341 14 16 0 -1.735255 0.000076 0.153977 15 8 0 -2.830509 -0.000115 -0.790611 16 8 0 -2.032649 0.000408 1.568647 17 6 0 -0.622399 -1.341217 -0.213591 18 1 0 -0.843781 -1.821418 -1.188640 19 1 0 -0.698088 -2.169685 0.519338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412386 1.392227 0.000000 4 C 2.793199 2.438124 1.420651 0.000000 5 C 2.429659 2.819942 2.438124 1.392227 0.000000 6 C 1.395385 2.429659 2.793199 2.412386 1.402974 7 H 1.089454 2.158812 3.397806 3.882624 3.415666 8 H 2.165326 1.088362 2.158771 3.429105 3.908291 9 H 3.414800 3.908291 3.429105 2.158771 1.088362 10 H 2.157272 3.415666 3.882624 3.397806 2.158812 11 C 4.279948 3.754383 2.456668 1.491480 2.555637 12 H 4.839586 4.384380 3.139018 2.163090 2.991928 13 H 4.827712 4.491816 3.294506 2.165330 2.817600 14 S 4.929280 3.940246 2.589471 2.589470 3.940246 15 O 6.050936 5.007587 3.676943 3.676943 5.007588 16 O 5.473863 4.544804 3.357443 3.357443 4.544803 17 C 3.817725 2.555637 1.491480 2.456668 3.754383 18 H 4.282423 2.991928 2.163090 3.139019 4.384381 19 H 4.153472 2.817600 2.165330 3.294506 4.491815 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312581 4.996631 0.000000 10 H 1.089454 2.484556 4.312581 2.486753 0.000000 11 C 3.817725 5.368911 4.615094 2.810037 4.707518 12 H 4.282423 5.913883 5.241829 3.045884 5.091605 13 H 4.153472 5.897459 5.402088 2.738422 4.898769 14 S 4.929280 5.949900 4.452207 4.452206 5.949899 15 O 6.050936 7.062779 5.421109 5.421110 7.062780 16 O 5.473863 6.440048 4.995123 4.995121 6.440047 17 C 4.279948 4.707518 2.810037 4.615094 5.368911 18 H 4.839586 5.091605 3.045883 5.241830 5.913884 19 H 4.827711 4.898769 2.738423 5.402087 5.897458 11 12 13 14 15 11 C 0.000000 12 H 1.109200 0.000000 13 H 1.108726 1.749202 0.000000 14 S 1.781185 2.432115 2.432503 0.000000 15 O 2.647122 2.724456 3.312132 1.446315 0.000000 16 O 2.639154 3.512135 2.755251 1.445592 2.490518 17 C 2.682366 3.316682 3.587448 1.781185 2.647122 18 H 3.316682 3.642329 4.343514 2.432115 2.724455 19 H 3.587447 4.343513 4.339642 2.432503 3.312132 16 17 18 19 16 O 0.000000 17 C 2.639154 0.000000 18 H 3.512135 1.109200 0.000000 19 H 2.755251 1.108726 1.749202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178779 0.6844145 0.6083203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4472936463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100148536645 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094494 -0.000009916 -0.000545885 2 6 0.000085860 0.000023688 -0.000084097 3 6 0.000071100 -0.000007841 0.000342002 4 6 0.000071101 0.000007997 0.000341995 5 6 0.000085859 -0.000023730 -0.000084102 6 6 0.000094496 0.000009661 -0.000545900 7 1 -0.000001156 0.000003459 -0.000077660 8 1 0.000006852 0.000002080 -0.000007533 9 1 0.000006852 -0.000002084 -0.000007534 10 1 -0.000001157 -0.000003496 -0.000077660 11 6 0.000069948 0.000046481 0.000658250 12 1 0.000012598 0.000033135 0.000094653 13 1 0.000012752 -0.000042843 0.000073897 14 16 -0.000221072 0.000000028 0.000097627 15 8 0.000682983 -0.000000182 -0.000753573 16 8 -0.001166803 -0.000000041 -0.000251282 17 6 0.000069945 -0.000046180 0.000658262 18 1 0.000012597 -0.000033092 0.000094666 19 1 0.000012753 0.000042875 0.000073877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166803 RMS 0.000275741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015169770 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.85722 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.140409 -0.697804 -0.095031 2 6 0 1.932970 -1.409964 -0.150859 3 6 0 0.730101 -0.710326 -0.197140 4 6 0 0.730134 0.710201 -0.197465 5 6 0 1.933036 1.409804 -0.151505 6 6 0 3.140442 0.697613 -0.095350 7 1 0 4.082787 -1.242404 -0.047680 8 1 0 1.938884 -2.498315 -0.149245 9 1 0 1.939002 2.498155 -0.150389 10 1 0 4.082845 1.242191 -0.048249 11 6 0 -0.620890 1.341856 -0.202132 12 1 0 -0.841798 1.830433 -1.173208 13 1 0 -0.695389 2.164444 0.537654 14 16 0 -1.736457 0.000076 0.154561 15 8 0 -2.821740 -0.000118 -0.801544 16 8 0 -2.048808 0.000408 1.566049 17 6 0 -0.620953 -1.341919 -0.201515 18 1 0 -0.841885 -1.830932 -1.172367 19 1 0 -0.695490 -2.164164 0.538648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402925 0.000000 3 C 2.412503 1.392311 0.000000 4 C 2.793277 2.438050 1.420526 0.000000 5 C 2.429599 2.819769 2.438050 1.392311 0.000000 6 C 1.395417 2.429599 2.793277 2.412503 1.402925 7 H 1.089453 2.158804 3.397933 3.882703 3.415614 8 H 2.165280 1.088368 2.158786 3.428990 3.908124 9 H 3.414762 3.908124 3.428990 2.158786 1.088368 10 H 2.157302 3.415614 3.882703 3.397933 2.158804 11 C 4.280076 3.754643 2.456959 1.491401 2.555331 12 H 4.838639 4.386880 3.143093 2.162861 2.986723 13 H 4.827639 4.489846 3.291845 2.165027 2.820113 14 S 4.932865 3.942866 2.590806 2.590806 3.942866 15 O 6.044266 5.001832 3.672230 3.672230 5.001833 16 O 5.493147 4.559768 3.366944 3.366944 4.559767 17 C 3.817600 2.555331 1.491401 2.456959 3.754643 18 H 4.278235 2.986722 2.162861 3.143093 4.386880 19 H 4.155224 2.820113 2.165027 3.291845 4.489846 6 7 8 9 10 6 C 0.000000 7 H 2.157302 0.000000 8 H 3.414762 2.486754 0.000000 9 H 2.165280 4.312557 4.996470 0.000000 10 H 1.089453 2.484595 4.312557 2.486754 0.000000 11 C 3.817600 5.369062 4.615425 2.809404 4.707307 12 H 4.278235 5.912756 5.245832 3.037245 5.085634 13 H 4.155224 5.897474 5.399310 2.743133 4.901566 14 S 4.932865 5.953844 4.454480 4.454480 5.953844 15 O 6.044266 7.055783 5.415720 5.415721 7.055784 16 O 5.493146 6.461049 5.008746 5.008745 6.461049 17 C 4.280076 4.707307 2.809404 4.615425 5.369062 18 H 4.838640 5.085634 3.037245 5.245833 5.912757 19 H 4.827639 4.901566 2.743134 5.399309 5.897473 11 12 13 14 15 11 C 0.000000 12 H 1.109278 0.000000 13 H 1.108821 1.749299 0.000000 14 S 1.781037 2.431788 2.432093 0.000000 15 O 2.646494 2.721988 3.316648 1.446366 0.000000 16 O 2.639109 3.508475 2.751799 1.445636 2.490567 17 C 2.683775 3.325174 3.584201 1.781037 2.646494 18 H 3.325174 3.661365 4.348410 2.431787 2.721988 19 H 3.584201 4.348410 4.328609 2.432093 3.316648 16 17 18 19 16 O 0.000000 17 C 2.639109 0.000000 18 H 3.508475 1.109278 0.000000 19 H 2.751799 1.108821 1.749299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187944 0.6836373 0.6075666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4025110474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100288635997 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081754 -0.000009785 -0.000515929 2 6 0.000077553 0.000023199 -0.000080257 3 6 0.000066888 -0.000008227 0.000322513 4 6 0.000066889 0.000008373 0.000322506 5 6 0.000077552 -0.000023239 -0.000080258 6 6 0.000081756 0.000009545 -0.000515942 7 1 -0.000002465 0.000003438 -0.000073292 8 1 0.000006176 0.000002041 -0.000007174 9 1 0.000006176 -0.000002045 -0.000007175 10 1 -0.000002465 -0.000003472 -0.000073291 11 6 0.000065213 0.000043153 0.000625597 12 1 0.000012030 0.000030417 0.000091649 13 1 0.000012116 -0.000042313 0.000068974 14 16 -0.000203501 0.000000025 0.000092498 15 8 0.000662697 -0.000000171 -0.000703392 16 8 -0.001097726 -0.000000040 -0.000253252 17 6 0.000065211 -0.000042868 0.000625610 18 1 0.000012029 -0.000030376 0.000091661 19 1 0.000012118 0.000042343 0.000068954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097726 RMS 0.000260914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016168438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.10160 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142167 -0.697822 -0.104988 2 6 0 1.934366 -1.409881 -0.152425 3 6 0 0.731116 -0.710264 -0.190913 4 6 0 0.731149 0.710142 -0.191239 5 6 0 1.934432 1.409721 -0.153071 6 6 0 3.142200 0.697627 -0.105308 7 1 0 4.084855 -1.242427 -0.064383 8 1 0 1.940234 -2.498238 -0.150914 9 1 0 1.940352 2.498077 -0.152059 10 1 0 4.084914 1.242205 -0.064952 11 6 0 -0.619452 1.342538 -0.190009 12 1 0 -0.839937 1.839948 -1.156774 13 1 0 -0.692790 2.158790 0.557014 14 16 0 -1.737601 0.000076 0.155143 15 8 0 -2.812777 -0.000121 -0.812382 16 8 0 -2.064890 0.000407 1.563289 17 6 0 -0.619515 -1.342596 -0.189393 18 1 0 -0.840024 -1.840439 -1.155929 19 1 0 -0.692891 -2.158502 0.558005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402877 0.000000 3 C 2.412614 1.392392 0.000000 4 C 2.793351 2.437978 1.420406 0.000000 5 C 2.429542 2.819602 2.437978 1.392392 0.000000 6 C 1.395449 2.429542 2.793351 2.412614 1.402877 7 H 1.089451 2.158796 3.398055 3.882778 3.415564 8 H 2.165236 1.088373 2.158800 3.428879 3.907963 9 H 3.414725 3.907963 3.428879 2.158800 1.088373 10 H 2.157332 3.415564 3.882778 3.398055 2.158796 11 C 4.280196 3.754892 2.457241 1.491325 2.555034 12 H 4.837735 4.389403 3.147169 2.162644 2.981549 13 H 4.827565 4.487836 3.289130 2.164733 2.822698 14 S 4.936280 3.945366 2.592084 2.592084 3.945366 15 O 6.037264 4.995832 3.667384 3.667384 4.995832 16 O 5.512179 4.574563 3.376377 3.376377 4.574563 17 C 3.817474 2.555034 1.491325 2.457241 3.754892 18 H 4.274096 2.981549 2.162644 3.147170 4.389404 19 H 4.157020 2.822698 2.164733 3.289130 4.487835 6 7 8 9 10 6 C 0.000000 7 H 2.157332 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165236 4.312534 4.996315 0.000000 10 H 1.089451 2.484632 4.312534 2.486755 0.000000 11 C 3.817474 5.369203 4.615743 2.808791 4.707097 12 H 4.274095 5.911678 5.249853 3.028629 5.079717 13 H 4.157021 5.897484 5.396470 2.747969 4.904429 14 S 4.936280 5.957600 4.456648 4.456648 5.957600 15 O 6.037264 7.048416 5.410106 5.410106 7.048416 16 O 5.512178 6.481768 5.022224 5.022223 6.481768 17 C 4.280196 4.707097 2.808791 4.615743 5.369203 18 H 4.837736 5.079717 3.028628 5.249854 5.911678 19 H 4.827564 4.904429 2.747970 5.396470 5.897483 11 12 13 14 15 11 C 0.000000 12 H 1.109353 0.000000 13 H 1.108914 1.749395 0.000000 14 S 1.780896 2.431471 2.431702 0.000000 15 O 2.645894 2.719661 3.321218 1.446413 0.000000 16 O 2.639064 3.504734 2.748429 1.445681 2.490612 17 C 2.685134 3.333616 3.580810 1.780896 2.645894 18 H 3.333617 3.680387 4.353124 2.431471 2.719661 19 H 3.580810 4.353124 4.317292 2.431702 3.321218 16 17 18 19 16 O 0.000000 17 C 2.639064 0.000000 18 H 3.504734 1.109353 0.000000 19 H 2.748429 1.108914 1.749395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196573 0.6828975 0.6068490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3598429900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000172 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100421119331 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069901 -0.000009654 -0.000486601 2 6 0.000069722 0.000022731 -0.000076389 3 6 0.000062819 -0.000008602 0.000303545 4 6 0.000062820 0.000008739 0.000303538 5 6 0.000069721 -0.000022770 -0.000076387 6 6 0.000069902 0.000009428 -0.000486611 7 1 -0.000003674 0.000003416 -0.000069023 8 1 0.000005540 0.000002004 -0.000006815 9 1 0.000005540 -0.000002008 -0.000006815 10 1 -0.000003675 -0.000003448 -0.000069023 11 6 0.000060597 0.000039950 0.000593238 12 1 0.000011491 0.000027723 0.000088616 13 1 0.000011485 -0.000041725 0.000064092 14 16 -0.000186994 0.000000024 0.000087445 15 8 0.000641450 -0.000000161 -0.000654597 16 8 -0.001030215 -0.000000040 -0.000254164 17 6 0.000060594 -0.000039679 0.000593251 18 1 0.000011490 -0.000027682 0.000088627 19 1 0.000011486 0.000041753 0.000064073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030215 RMS 0.000246391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017262364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.34598 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143791 -0.697840 -0.114932 2 6 0 1.935687 -1.409802 -0.154002 3 6 0 0.732111 -0.710205 -0.184707 4 6 0 0.732145 0.710086 -0.185033 5 6 0 1.935753 1.409641 -0.154648 6 6 0 3.143824 0.697640 -0.115252 7 1 0 4.086741 -1.242448 -0.081049 8 1 0 1.941511 -2.498164 -0.152593 9 1 0 1.941628 2.498003 -0.153738 10 1 0 4.086800 1.242219 -0.081618 11 6 0 -0.618024 1.343194 -0.177842 12 1 0 -0.838110 1.849450 -1.140178 13 1 0 -0.690193 2.152995 0.576415 14 16 0 -1.738685 0.000077 0.155723 15 8 0 -2.803621 -0.000123 -0.823125 16 8 0 -2.080891 0.000407 1.560365 17 6 0 -0.618087 -1.343247 -0.177226 18 1 0 -0.838197 -1.849934 -1.139329 19 1 0 -0.690294 -2.152697 0.577403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402830 0.000000 3 C 2.412721 1.392470 0.000000 4 C 2.793422 2.437910 1.420291 0.000000 5 C 2.429487 2.819443 2.437910 1.392470 0.000000 6 C 1.395480 2.429487 2.793422 2.412721 1.402830 7 H 1.089450 2.158788 3.398172 3.882850 3.415515 8 H 2.165193 1.088378 2.158814 3.428773 3.907809 9 H 3.414691 3.907809 3.428773 2.158814 1.088378 10 H 2.157361 3.415515 3.882850 3.398172 2.158788 11 C 4.280307 3.755130 2.457511 1.491252 2.554747 12 H 4.836874 4.391949 3.151246 2.162441 2.976410 13 H 4.827489 4.485786 3.286361 2.164447 2.825353 14 S 4.939526 3.947746 2.593304 2.593304 3.947746 15 O 6.029931 4.989586 3.662404 3.662404 4.989586 16 O 5.530956 4.589188 3.385739 3.385739 4.589187 17 C 3.817350 2.554747 1.491252 2.457511 3.755130 18 H 4.270004 2.976410 2.162441 3.151246 4.391950 19 H 4.158864 2.825354 2.164447 3.286361 4.485786 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414691 2.486756 0.000000 9 H 2.165193 4.312513 4.996167 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817350 5.369333 4.616047 2.808199 4.706891 12 H 4.270004 5.910647 5.253890 3.020038 5.073856 13 H 4.158864 5.897491 5.393570 2.752932 4.907360 14 S 4.939526 5.961168 4.458711 4.458711 5.961168 15 O 6.029931 7.040678 5.404267 5.404267 7.040678 16 O 5.530956 6.502201 5.035553 5.035553 6.502201 17 C 4.280307 4.706891 2.808199 4.616047 5.369333 18 H 4.836874 5.073856 3.020037 5.253891 5.910648 19 H 4.827489 4.907360 2.752933 5.393569 5.897490 11 12 13 14 15 11 C 0.000000 12 H 1.109424 0.000000 13 H 1.109003 1.749488 0.000000 14 S 1.780761 2.431167 2.431331 0.000000 15 O 2.645322 2.717476 3.325839 1.446455 0.000000 16 O 2.639019 3.500913 2.745147 1.445727 2.490655 17 C 2.686441 3.342005 3.577272 1.780761 2.645322 18 H 3.342005 3.699383 4.357650 2.431167 2.717476 19 H 3.577272 4.357650 4.305692 2.431331 3.325839 16 17 18 19 16 O 0.000000 17 C 2.639019 0.000000 18 H 3.500913 1.109424 0.000000 19 H 2.745147 1.109003 1.749488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204678 0.6821949 0.6061674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3192885870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100546129014 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058918 -0.000009503 -0.000457880 2 6 0.000062334 0.000022287 -0.000072501 3 6 0.000058904 -0.000008988 0.000285075 4 6 0.000058905 0.000009118 0.000285066 5 6 0.000062332 -0.000022324 -0.000072491 6 6 0.000058918 0.000009290 -0.000457882 7 1 -0.000004788 0.000003396 -0.000064854 8 1 0.000004944 0.000001969 -0.000006456 9 1 0.000004944 -0.000001972 -0.000006454 10 1 -0.000004789 -0.000003426 -0.000064851 11 6 0.000056095 0.000036867 0.000561169 12 1 0.000010979 0.000025055 0.000085554 13 1 0.000010858 -0.000041077 0.000059253 14 16 -0.000171518 0.000000023 0.000082465 15 8 0.000619279 -0.000000154 -0.000607155 16 8 -0.000964245 -0.000000036 -0.000254045 17 6 0.000056094 -0.000036612 0.000561184 18 1 0.000010977 -0.000025017 0.000085566 19 1 0.000010860 0.000041104 0.000059235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964245 RMS 0.000232161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018472892 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.59036 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145282 -0.697857 -0.124861 2 6 0 1.936935 -1.409727 -0.155589 3 6 0 0.733088 -0.710148 -0.178521 4 6 0 0.733121 0.710032 -0.178847 5 6 0 1.937001 1.409564 -0.156235 6 6 0 3.145315 0.697652 -0.125181 7 1 0 4.088446 -1.242469 -0.097677 8 1 0 1.942714 -2.498094 -0.154280 9 1 0 1.942831 2.497932 -0.155425 10 1 0 4.088504 1.242232 -0.098246 11 6 0 -0.616605 1.343823 -0.165632 12 1 0 -0.836316 1.858934 -1.123422 13 1 0 -0.687598 2.147057 0.595849 14 16 0 -1.739710 0.000077 0.156300 15 8 0 -2.794274 -0.000126 -0.833769 16 8 0 -2.096809 0.000407 1.557278 17 6 0 -0.616668 -1.343870 -0.165015 18 1 0 -0.836404 -1.859410 -1.122568 19 1 0 -0.687699 -2.146751 0.596835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402785 0.000000 3 C 2.412822 1.392546 0.000000 4 C 2.793490 2.437844 1.420181 0.000000 5 C 2.429435 2.819291 2.437844 1.392546 0.000000 6 C 1.395510 2.429435 2.793490 2.412822 1.402785 7 H 1.089449 2.158780 3.398283 3.882918 3.415468 8 H 2.165153 1.088383 2.158827 3.428672 3.907663 9 H 3.414658 3.907663 3.428672 2.158827 1.088383 10 H 2.157388 3.415468 3.882918 3.398283 2.158780 11 C 4.280411 3.755356 2.457770 1.491183 2.554469 12 H 4.836055 4.394515 3.155321 2.162251 2.971308 13 H 4.827415 4.483698 3.283538 2.164172 2.828082 14 S 4.942602 3.950005 2.594466 2.594466 3.950005 15 O 6.022268 4.983096 3.657289 3.657289 4.983096 16 O 5.549476 4.603638 3.395026 3.395026 4.603637 17 C 3.817226 2.554469 1.491183 2.457770 3.755356 18 H 4.265964 2.971308 2.162251 3.155321 4.394515 19 H 4.160755 2.828082 2.164172 3.283538 4.483697 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414658 2.486757 0.000000 9 H 2.165153 4.312493 4.996025 0.000000 10 H 1.089449 2.484701 4.312493 2.486757 0.000000 11 C 3.817226 5.369453 4.616337 2.807630 4.706688 12 H 4.265964 5.909664 5.257940 3.011478 5.068053 13 H 4.160755 5.897496 5.390609 2.758022 4.910360 14 S 4.942602 5.964547 4.460669 4.460668 5.964547 15 O 6.022268 7.032573 5.398204 5.398204 7.032573 16 O 5.549476 6.522346 5.048731 5.048730 6.522345 17 C 4.280411 4.706688 2.807630 4.616337 5.369453 18 H 4.836055 5.068053 3.011477 5.257941 5.909665 19 H 4.827414 4.910359 2.758023 5.390609 5.897496 11 12 13 14 15 11 C 0.000000 12 H 1.109492 0.000000 13 H 1.109090 1.749578 0.000000 14 S 1.780634 2.430876 2.430981 0.000000 15 O 2.644777 2.715437 3.330509 1.446493 0.000000 16 O 2.638975 3.497015 2.741957 1.445773 2.490696 17 C 2.687692 3.350334 3.573586 1.780634 2.644777 18 H 3.350334 3.718344 4.361981 2.430876 2.715437 19 H 3.573586 4.361981 4.293808 2.430981 3.330509 16 17 18 19 16 O 0.000000 17 C 2.638975 0.000000 18 H 3.497015 1.109492 0.000000 19 H 2.741957 1.109090 1.749578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212275 0.6815294 0.6055218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2808471727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100663801887 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048737 -0.000009405 -0.000429735 2 6 0.000055457 0.000021867 -0.000068582 3 6 0.000055109 -0.000009309 0.000267075 4 6 0.000055109 0.000009428 0.000267074 5 6 0.000055457 -0.000021901 -0.000068583 6 6 0.000048737 0.000009207 -0.000429755 7 1 -0.000005810 0.000003377 -0.000060771 8 1 0.000004387 0.000001935 -0.000006092 9 1 0.000004387 -0.000001938 -0.000006097 10 1 -0.000005810 -0.000003404 -0.000060775 11 6 0.000051718 0.000033930 0.000529388 12 1 0.000010489 0.000022417 0.000082462 13 1 0.000010236 -0.000040372 0.000054465 14 16 -0.000157043 0.000000022 0.000077572 15 8 0.000596191 -0.000000138 -0.000561072 16 8 -0.000899791 -0.000000044 -0.000252885 17 6 0.000051716 -0.000033690 0.000529401 18 1 0.000010489 -0.000022375 0.000082470 19 1 0.000010236 0.000040394 0.000054442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899791 RMS 0.000218214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019798969 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.83474 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146639 -0.697874 -0.134775 2 6 0 1.938107 -1.409655 -0.157185 3 6 0 0.734044 -0.710094 -0.172354 4 6 0 0.734077 0.709981 -0.172679 5 6 0 1.938173 1.409492 -0.157831 6 6 0 3.146672 0.697664 -0.135095 7 1 0 4.089969 -1.242489 -0.114269 8 1 0 1.943843 -2.498027 -0.155974 9 1 0 1.943961 2.497864 -0.157120 10 1 0 4.090027 1.242244 -0.114838 11 6 0 -0.615197 1.344423 -0.153381 12 1 0 -0.834556 1.868394 -1.106507 13 1 0 -0.685008 2.140978 0.615312 14 16 0 -1.740677 0.000077 0.156875 15 8 0 -2.784738 -0.000128 -0.844313 16 8 0 -2.112642 0.000406 1.554028 17 6 0 -0.615260 -1.344464 -0.152764 18 1 0 -0.834644 -1.868863 -1.105650 19 1 0 -0.685108 -2.140664 0.616295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402742 0.000000 3 C 2.412919 1.392618 0.000000 4 C 2.793555 2.437783 1.420075 0.000000 5 C 2.429385 2.819147 2.437783 1.392618 0.000000 6 C 1.395538 2.429385 2.793555 2.412919 1.402742 7 H 1.089448 2.158772 3.398389 3.882983 3.415424 8 H 2.165114 1.088388 2.158839 3.428575 3.907523 9 H 3.414627 3.907523 3.428575 2.158839 1.088388 10 H 2.157414 3.415424 3.882983 3.398389 2.158772 11 C 4.280506 3.755572 2.458018 1.491117 2.554203 12 H 4.835278 4.397099 3.159391 2.162074 2.966244 13 H 4.827342 4.481571 3.280662 2.163905 2.830884 14 S 4.945508 3.952142 2.595569 2.595569 3.952142 15 O 6.014277 4.976361 3.652041 3.652041 4.976361 16 O 5.567736 4.617910 3.404236 3.404236 4.617910 17 C 3.817104 2.554203 1.491117 2.458018 3.755572 18 H 4.261974 2.966244 2.162074 3.159391 4.397099 19 H 4.162696 2.830884 2.163905 3.280662 4.481571 6 7 8 9 10 6 C 0.000000 7 H 2.157414 0.000000 8 H 3.414627 2.486759 0.000000 9 H 2.165114 4.312473 4.995891 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817104 5.369565 4.616613 2.807085 4.706491 12 H 4.261974 5.908728 5.262001 3.002952 5.062310 13 H 4.162696 5.897503 5.387589 2.763240 4.913431 14 S 4.945508 5.967739 4.462520 4.462520 5.967739 15 O 6.014277 7.024102 5.391918 5.391919 7.024102 16 O 5.567736 6.542200 5.061754 5.061753 6.542200 17 C 4.280506 4.706491 2.807085 4.616613 5.369565 18 H 4.835278 5.062310 3.002952 5.262001 5.908729 19 H 4.827342 4.913431 2.763240 5.387589 5.897503 11 12 13 14 15 11 C 0.000000 12 H 1.109556 0.000000 13 H 1.109173 1.749666 0.000000 14 S 1.780514 2.430597 2.430650 0.000000 15 O 2.644260 2.713546 3.335223 1.446527 0.000000 16 O 2.638934 3.493041 2.738864 1.445820 2.490734 17 C 2.688887 3.358598 3.569750 1.780514 2.644260 18 H 3.358598 3.737257 4.366111 2.430597 2.713546 19 H 3.569750 4.366111 4.281642 2.430650 3.335223 16 17 18 19 16 O 0.000000 17 C 2.638934 0.000000 18 H 3.493041 1.109556 0.000000 19 H 2.738864 1.109173 1.749666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219376 0.6809010 0.6049120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2445168126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100774268992 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039367 -0.000009295 -0.000402169 2 6 0.000049018 0.000021465 -0.000064664 3 6 0.000051462 -0.000009624 0.000249537 4 6 0.000051464 0.000009740 0.000249522 5 6 0.000049015 -0.000021497 -0.000064653 6 6 0.000039368 0.000009109 -0.000402163 7 1 -0.000006742 0.000003358 -0.000056787 8 1 0.000003867 0.000001903 -0.000005740 9 1 0.000003867 -0.000001906 -0.000005734 10 1 -0.000006743 -0.000003385 -0.000056780 11 6 0.000047453 0.000031131 0.000497889 12 1 0.000010026 0.000019802 0.000079337 13 1 0.000009615 -0.000039605 0.000049717 14 16 -0.000143531 0.000000019 0.000072753 15 8 0.000572222 -0.000000132 -0.000516292 16 8 -0.000836821 -0.000000036 -0.000250725 17 6 0.000047452 -0.000030903 0.000497902 18 1 0.000010023 -0.000019773 0.000079347 19 1 0.000009619 0.000039629 0.000049705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836821 RMS 0.000204536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021271464 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.07912 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147863 -0.697890 -0.144675 2 6 0 1.939205 -1.409587 -0.158790 3 6 0 0.734980 -0.710043 -0.166204 4 6 0 0.735013 0.709932 -0.166530 5 6 0 1.939271 1.409423 -0.159436 6 6 0 3.147896 0.697676 -0.144995 7 1 0 4.091312 -1.242507 -0.130826 8 1 0 1.944899 -2.497964 -0.157676 9 1 0 1.945016 2.497800 -0.158821 10 1 0 4.091370 1.242255 -0.131395 11 6 0 -0.613798 1.344994 -0.141092 12 1 0 -0.832827 1.877826 -1.089439 13 1 0 -0.682422 2.134759 0.634796 14 16 0 -1.741584 0.000077 0.157447 15 8 0 -2.775012 -0.000131 -0.854755 16 8 0 -2.128386 0.000406 1.550615 17 6 0 -0.613861 -1.345030 -0.140474 18 1 0 -0.832915 -1.878287 -1.088577 19 1 0 -0.682522 -2.134435 0.635776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402700 0.000000 3 C 2.413010 1.392686 0.000000 4 C 2.793616 2.437724 1.419975 0.000000 5 C 2.429338 2.819010 2.437724 1.392686 0.000000 6 C 1.395566 2.429338 2.793616 2.413010 1.402700 7 H 1.089447 2.158764 3.398490 3.883044 3.415382 8 H 2.165077 1.088392 2.158851 3.428483 3.907391 9 H 3.414598 3.907391 3.428483 2.158851 1.088392 10 H 2.157439 3.415382 3.883044 3.398490 2.158764 11 C 4.280594 3.755776 2.458253 1.491054 2.553948 12 H 4.834541 4.399699 3.163455 2.161911 2.961222 13 H 4.827273 4.479408 3.277732 2.163649 2.833760 14 S 4.948246 3.954158 2.596611 2.596611 3.954158 15 O 6.005958 4.969384 3.646659 3.646659 4.969384 16 O 5.585735 4.632001 3.413366 3.413366 4.632001 17 C 3.816986 2.553948 1.491054 2.458253 3.755776 18 H 4.258038 2.961221 2.161911 3.163455 4.399700 19 H 4.164688 2.833760 2.163649 3.277732 4.479408 6 7 8 9 10 6 C 0.000000 7 H 2.157439 0.000000 8 H 3.414598 2.486761 0.000000 9 H 2.165077 4.312455 4.995764 0.000000 10 H 1.089447 2.484762 4.312455 2.486761 0.000000 11 C 3.816986 5.369667 4.616874 2.806565 4.706300 12 H 4.258037 5.907839 5.266069 2.994466 5.056630 13 H 4.164688 5.897511 5.384510 2.768584 4.916575 14 S 4.948246 5.970744 4.464266 4.464265 5.970744 15 O 6.005958 7.015267 5.385411 5.385411 7.015267 16 O 5.585734 6.561761 5.074619 5.074618 6.561761 17 C 4.280594 4.706300 2.806565 4.616874 5.369667 18 H 4.834541 5.056630 2.994466 5.266069 5.907839 19 H 4.827273 4.916575 2.768585 5.384510 5.897511 11 12 13 14 15 11 C 0.000000 12 H 1.109615 0.000000 13 H 1.109252 1.749749 0.000000 14 S 1.780401 2.430331 2.430340 0.000000 15 O 2.643770 2.711805 3.339978 1.446557 0.000000 16 O 2.638894 3.488992 2.735872 1.445867 2.490769 17 C 2.690024 3.366791 3.565764 1.780401 2.643770 18 H 3.366791 3.756114 4.370035 2.430331 2.711805 19 H 3.565764 4.370035 4.269195 2.430340 3.339978 16 17 18 19 16 O 0.000000 17 C 2.638894 0.000000 18 H 3.488992 1.109615 0.000000 19 H 2.735872 1.109252 1.749749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225995 0.6803094 0.6043379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2102963026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100877655413 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030787 -0.000009172 -0.000375115 2 6 0.000042995 0.000021088 -0.000060714 3 6 0.000047971 -0.000009949 0.000232402 4 6 0.000047970 0.000010051 0.000232407 5 6 0.000042996 -0.000021120 -0.000060719 6 6 0.000030787 0.000008999 -0.000375143 7 1 -0.000007590 0.000003341 -0.000052875 8 1 0.000003383 0.000001874 -0.000005376 9 1 0.000003384 -0.000001876 -0.000005382 10 1 -0.000007590 -0.000003364 -0.000052881 11 6 0.000043297 0.000028461 0.000466664 12 1 0.000009580 0.000017236 0.000076185 13 1 0.000009006 -0.000038783 0.000045030 14 16 -0.000130967 0.000000022 0.000068013 15 8 0.000547406 -0.000000120 -0.000472791 16 8 -0.000775298 -0.000000045 -0.000247577 17 6 0.000043296 -0.000028250 0.000466676 18 1 0.000009582 -0.000017191 0.000076192 19 1 0.000009005 0.000038799 0.000045004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775298 RMS 0.000191118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022916715 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.32350 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148955 -0.697906 -0.154561 2 6 0 1.940227 -1.409523 -0.160401 3 6 0 0.735895 -0.709994 -0.160071 4 6 0 0.735928 0.709886 -0.160396 5 6 0 1.940293 1.409358 -0.161048 6 6 0 3.148988 0.697687 -0.154881 7 1 0 4.092475 -1.242525 -0.147347 8 1 0 1.945880 -2.497904 -0.159382 9 1 0 1.945997 2.497740 -0.160529 10 1 0 4.092533 1.242265 -0.147918 11 6 0 -0.612410 1.345535 -0.128765 12 1 0 -0.831128 1.887225 -1.072218 13 1 0 -0.679844 2.128400 0.654296 14 16 0 -1.742433 0.000077 0.158016 15 8 0 -2.765100 -0.000134 -0.865092 16 8 0 -2.144038 0.000405 1.547039 17 6 0 -0.612474 -1.345565 -0.128148 18 1 0 -0.831217 -1.887677 -1.071353 19 1 0 -0.679944 -2.128067 0.655272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413097 1.392751 0.000000 4 C 2.793673 2.437669 1.419881 0.000000 5 C 2.429293 2.818881 2.437669 1.392751 0.000000 6 C 1.395592 2.429293 2.793673 2.413097 1.402660 7 H 1.089446 2.158756 3.398585 3.883102 3.415341 8 H 2.165042 1.088396 2.158862 3.428397 3.907267 9 H 3.414570 3.907267 3.428397 2.158862 1.088396 10 H 2.157463 3.415341 3.883102 3.398585 2.158756 11 C 4.280675 3.755969 2.458476 1.490995 2.553706 12 H 4.833845 4.402314 3.167511 2.161761 2.956242 13 H 4.827209 4.477209 3.274750 2.163404 2.836710 14 S 4.950814 3.956052 2.597593 2.597593 3.956052 15 O 5.997315 4.962164 3.641143 3.641143 4.962164 16 O 5.603468 4.645909 3.422412 3.422412 4.645909 17 C 3.816871 2.553706 1.490995 2.458476 3.755969 18 H 4.254155 2.956242 2.161761 3.167510 4.402314 19 H 4.166732 2.836710 2.163404 3.274750 4.477209 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312438 4.995644 0.000000 10 H 1.089446 2.484790 4.312438 2.486763 0.000000 11 C 3.816871 5.369762 4.617121 2.806071 4.706116 12 H 4.254155 5.906995 5.270143 2.986023 5.051014 13 H 4.166732 5.897524 5.381374 2.774057 4.919793 14 S 4.950814 5.973563 4.465905 4.465905 5.973563 15 O 5.997315 7.006071 5.378682 5.378682 7.006071 16 O 5.603468 6.581026 5.087323 5.087323 6.581026 17 C 4.280675 4.706116 2.806071 4.617121 5.369762 18 H 4.833845 5.051014 2.986023 5.270142 5.906995 19 H 4.827210 4.919793 2.774057 5.381374 5.897524 11 12 13 14 15 11 C 0.000000 12 H 1.109671 0.000000 13 H 1.109328 1.749830 0.000000 14 S 1.780295 2.430078 2.430050 0.000000 15 O 2.643307 2.710216 3.344770 1.446582 0.000000 16 O 2.638859 3.484871 2.732986 1.445915 2.490802 17 C 2.691099 3.374909 3.561627 1.780295 2.643307 18 H 3.374908 3.774902 4.373746 2.430078 2.710216 19 H 3.561627 4.373746 4.256467 2.430050 3.344770 16 17 18 19 16 O 0.000000 17 C 2.638859 0.000000 18 H 3.484871 1.109671 0.000000 19 H 2.732986 1.109328 1.749830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232144 0.6797547 0.6037996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1781854513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974080038 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022919 -0.000009123 -0.000348609 2 6 0.000037488 0.000020738 -0.000056781 3 6 0.000044582 -0.000010188 0.000215694 4 6 0.000044584 0.000010288 0.000215676 5 6 0.000037484 -0.000020765 -0.000056771 6 6 0.000022921 0.000008962 -0.000348590 7 1 -0.000008353 0.000003324 -0.000049058 8 1 0.000002937 0.000001845 -0.000005026 9 1 0.000002936 -0.000001847 -0.000005020 10 1 -0.000008355 -0.000003348 -0.000049049 11 6 0.000039253 0.000025949 0.000435703 12 1 0.000009159 0.000014686 0.000073000 13 1 0.000008398 -0.000037896 0.000040380 14 16 -0.000119278 0.000000013 0.000063387 15 8 0.000521710 -0.000000110 -0.000430575 16 8 -0.000715193 -0.000000033 -0.000243453 17 6 0.000039251 -0.000025747 0.000435715 18 1 0.000009156 -0.000014663 0.000073007 19 1 0.000008401 0.000037916 0.000040371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715193 RMS 0.000177945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024765687 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.56789 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149914 -0.697920 -0.164432 2 6 0 1.941174 -1.409463 -0.162020 3 6 0 0.736789 -0.709948 -0.153953 4 6 0 0.736822 0.709843 -0.154279 5 6 0 1.941240 1.409297 -0.162666 6 6 0 3.149947 0.697697 -0.164752 7 1 0 4.093459 -1.242542 -0.163836 8 1 0 1.946787 -2.497848 -0.161095 9 1 0 1.946904 2.497683 -0.162240 10 1 0 4.093517 1.242274 -0.164406 11 6 0 -0.611033 1.346044 -0.116405 12 1 0 -0.829460 1.896584 -1.054850 13 1 0 -0.677274 2.121901 0.673803 14 16 0 -1.743223 0.000077 0.158582 15 8 0 -2.755003 -0.000136 -0.875324 16 8 0 -2.159596 0.000405 1.543299 17 6 0 -0.611096 -1.346069 -0.115787 18 1 0 -0.829549 -1.897029 -1.053979 19 1 0 -0.677374 -2.121560 0.674777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402623 0.000000 3 C 2.413178 1.392813 0.000000 4 C 2.793727 2.437618 1.419791 0.000000 5 C 2.429251 2.818760 2.437618 1.392813 0.000000 6 C 1.395617 2.429251 2.793727 2.413178 1.402623 7 H 1.089445 2.158749 3.398674 3.883157 3.415303 8 H 2.165010 1.088400 2.158873 3.428315 3.907150 9 H 3.414545 3.907150 3.428315 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398674 2.158749 11 C 4.280750 3.756150 2.458687 1.490940 2.553476 12 H 4.833189 4.404941 3.171555 2.161625 2.951308 13 H 4.827153 4.474975 3.271716 2.163168 2.839736 14 S 4.953213 3.957823 2.598514 2.598514 3.957823 15 O 5.988348 4.954702 3.635494 3.635494 4.954703 16 O 5.620934 4.659630 3.431372 3.431372 4.659630 17 C 3.816761 2.553476 1.490940 2.458687 3.756150 18 H 4.250327 2.951308 2.161625 3.171555 4.404941 19 H 4.168831 2.839736 2.163168 3.271716 4.474975 6 7 8 9 10 6 C 0.000000 7 H 2.157485 0.000000 8 H 3.414545 2.486765 0.000000 9 H 2.165010 4.312421 4.995531 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816761 5.369848 4.617353 2.805605 4.705939 12 H 4.250327 5.906195 5.274219 2.977628 5.045465 13 H 4.168831 5.897543 5.378182 2.779657 4.923087 14 S 4.953213 5.976195 4.467437 4.467437 5.976195 15 O 5.988348 6.996514 5.371733 5.371733 6.996514 16 O 5.620934 6.599994 5.099864 5.099863 6.599994 17 C 4.280750 4.705939 2.805605 4.617353 5.369848 18 H 4.833189 5.045465 2.977628 5.274219 5.906196 19 H 4.827152 4.923087 2.779657 5.378181 5.897542 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.109401 1.749906 0.000000 14 S 1.780196 2.429839 2.429781 0.000000 15 O 2.642871 2.708780 3.349596 1.446603 0.000000 16 O 2.638827 3.480680 2.730210 1.445963 2.490833 17 C 2.692113 3.382945 3.557337 1.780196 2.642871 18 H 3.382945 3.793613 4.377239 2.429839 2.708781 19 H 3.557337 4.377239 4.243461 2.429781 3.349596 16 17 18 19 16 O 0.000000 17 C 2.638827 0.000000 18 H 3.480680 1.109723 0.000000 19 H 2.730210 1.109401 1.749906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237833 0.6792367 0.6032968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1481806226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101063655327 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015803 -0.000009050 -0.000322543 2 6 0.000032367 0.000020406 -0.000052833 3 6 0.000041358 -0.000010444 0.000199332 4 6 0.000041357 0.000010530 0.000199349 5 6 0.000032368 -0.000020433 -0.000052829 6 6 0.000015805 0.000008901 -0.000322567 7 1 -0.000009040 0.000003310 -0.000045303 8 1 0.000002523 0.000001819 -0.000004666 9 1 0.000002523 -0.000001821 -0.000004673 10 1 -0.000009039 -0.000003329 -0.000045309 11 6 0.000035297 0.000023565 0.000404997 12 1 0.000008754 0.000012194 0.000069785 13 1 0.000007801 -0.000036956 0.000035798 14 16 -0.000108519 0.000000024 0.000058858 15 8 0.000495234 -0.000000101 -0.000389539 16 8 -0.000656449 -0.000000048 -0.000238430 17 6 0.000035299 -0.000023383 0.000405011 18 1 0.000008755 -0.000012153 0.000069790 19 1 0.000007801 0.000036970 0.000035772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656449 RMS 0.000165009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026872063 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.81227 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150740 -0.697934 -0.174289 2 6 0 1.942044 -1.409407 -0.163644 3 6 0 0.737662 -0.709905 -0.147850 4 6 0 0.737695 0.709803 -0.148176 5 6 0 1.942111 1.409240 -0.164291 6 6 0 3.150773 0.697707 -0.174609 7 1 0 4.094264 -1.242558 -0.180292 8 1 0 1.947620 -2.497796 -0.162810 9 1 0 1.947737 2.497630 -0.163957 10 1 0 4.094323 1.242283 -0.180863 11 6 0 -0.609667 1.346522 -0.104011 12 1 0 -0.827821 1.905900 -1.037336 13 1 0 -0.674714 2.115264 0.693314 14 16 0 -1.743954 0.000077 0.159145 15 8 0 -2.744721 -0.000139 -0.885448 16 8 0 -2.175058 0.000404 1.539397 17 6 0 -0.609730 -1.346541 -0.103393 18 1 0 -0.827910 -1.906336 -1.036461 19 1 0 -0.674814 -2.114914 0.694284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402588 0.000000 3 C 2.413253 1.392871 0.000000 4 C 2.793778 2.437570 1.419708 0.000000 5 C 2.429212 2.818647 2.437570 1.392871 0.000000 6 C 1.395641 2.429212 2.793778 2.413253 1.402588 7 H 1.089444 2.158742 3.398757 3.883207 3.415268 8 H 2.164979 1.088404 2.158883 3.428239 3.907041 9 H 3.414521 3.907041 3.428239 2.158883 1.088404 10 H 2.157506 3.415268 3.883207 3.398757 2.158742 11 C 4.280818 3.756319 2.458884 1.490888 2.553260 12 H 4.832572 4.407578 3.175587 2.161502 2.946421 13 H 4.827103 4.472707 3.268631 2.162944 2.842838 14 S 4.955444 3.959472 2.599372 2.599372 3.959472 15 O 5.979058 4.947000 3.629712 3.629712 4.947000 16 O 5.638131 4.673162 3.440243 3.440243 4.673162 17 C 3.816655 2.553260 1.490888 2.458884 3.756319 18 H 4.246556 2.946421 2.161502 3.175587 4.407578 19 H 4.170985 2.842838 2.162944 3.268631 4.472707 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486767 0.000000 9 H 2.164979 4.312406 4.995426 0.000000 10 H 1.089444 2.484840 4.312406 2.486767 0.000000 11 C 3.816655 5.369927 4.617570 2.805166 4.705772 12 H 4.246556 5.905440 5.278295 2.969285 5.039983 13 H 4.170985 5.897568 5.374934 2.785384 4.926459 14 S 4.955444 5.978641 4.468863 4.468863 5.978641 15 O 5.979058 6.986600 5.364566 5.364565 6.986600 16 O 5.638131 6.618661 5.112238 5.112238 6.618661 17 C 4.280818 4.705772 2.805166 4.617570 5.369927 18 H 4.832572 5.039983 2.969285 5.278295 5.905440 19 H 4.827103 4.926459 2.785384 5.374934 5.897568 11 12 13 14 15 11 C 0.000000 12 H 1.109770 0.000000 13 H 1.109470 1.749978 0.000000 14 S 1.780104 2.429614 2.429532 0.000000 15 O 2.642460 2.707501 3.354452 1.446621 0.000000 16 O 2.638801 3.476422 2.727548 1.446010 2.490861 17 C 2.693063 3.390897 3.552895 1.780104 2.642460 18 H 3.390897 3.812236 4.380509 2.429614 2.707501 19 H 3.552895 4.380509 4.230179 2.429532 3.354452 16 17 18 19 16 O 0.000000 17 C 2.638801 0.000000 18 H 3.476422 1.109770 0.000000 19 H 2.727548 1.109470 1.749978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243076 0.6787554 0.6028296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1202817251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101146487224 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009397 -0.000008987 -0.000296974 2 6 0.000027670 0.000020100 -0.000048905 3 6 0.000038268 -0.000010667 0.000183354 4 6 0.000038270 0.000010753 0.000183338 5 6 0.000027666 -0.000020123 -0.000048895 6 6 0.000009398 0.000008851 -0.000296958 7 1 -0.000009645 0.000003295 -0.000041635 8 1 0.000002144 0.000001794 -0.000004317 9 1 0.000002144 -0.000001796 -0.000004310 10 1 -0.000009647 -0.000003314 -0.000041625 11 6 0.000031463 0.000021345 0.000374546 12 1 0.000008371 0.000009720 0.000066533 13 1 0.000007203 -0.000035952 0.000031254 14 16 -0.000098653 0.000000006 0.000054376 15 8 0.000467960 -0.000000089 -0.000349680 16 8 -0.000599043 -0.000000032 -0.000232440 17 6 0.000031460 -0.000021172 0.000374556 18 1 0.000008369 -0.000009698 0.000066537 19 1 0.000007206 0.000035968 0.000031245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599043 RMS 0.000152297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029282656 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.05665 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151435 -0.697948 -0.184132 2 6 0 1.942839 -1.409355 -0.165273 3 6 0 0.738513 -0.709865 -0.141760 4 6 0 0.738546 0.709765 -0.142086 5 6 0 1.942905 1.409187 -0.165919 6 6 0 3.151467 0.697715 -0.184451 7 1 0 4.094892 -1.242573 -0.196717 8 1 0 1.948378 -2.497748 -0.164530 9 1 0 1.948495 2.497581 -0.165676 10 1 0 4.094950 1.242290 -0.197287 11 6 0 -0.608312 1.346967 -0.091588 12 1 0 -0.826209 1.915166 -1.019681 13 1 0 -0.672166 2.108491 0.712819 14 16 0 -1.744626 0.000078 0.159704 15 8 0 -2.734258 -0.000141 -0.895463 16 8 0 -2.190419 0.000404 1.535331 17 6 0 -0.608375 -1.346980 -0.090969 18 1 0 -0.826299 -1.915595 -1.018801 19 1 0 -0.672265 -2.108132 0.713787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402555 0.000000 3 C 2.413323 1.392925 0.000000 4 C 2.793825 2.437525 1.419630 0.000000 5 C 2.429176 2.818542 2.437525 1.392925 0.000000 6 C 1.395663 2.429176 2.793825 2.413323 1.402555 7 H 1.089443 2.158735 3.398835 3.883254 3.415235 8 H 2.164950 1.088408 2.158892 3.428168 3.906939 9 H 3.414499 3.906939 3.428168 2.158892 1.088408 10 H 2.157526 3.415235 3.883254 3.398835 2.158735 11 C 4.280880 3.756475 2.459067 1.490840 2.553058 12 H 4.831993 4.410224 3.179604 2.161393 2.941584 13 H 4.827064 4.470406 3.265494 2.162731 2.846015 14 S 4.957506 3.960998 2.600168 2.600168 3.960998 15 O 5.969448 4.939058 3.623798 3.623798 4.939058 16 O 5.655055 4.686501 3.449023 3.449023 4.686501 17 C 3.816555 2.553058 1.490840 2.459067 3.756475 18 H 4.242841 2.941584 2.161393 3.179604 4.410224 19 H 4.173195 2.846016 2.162731 3.265494 4.470406 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995328 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816555 5.369999 4.617771 2.804757 4.705614 12 H 4.242841 5.904728 5.282369 2.960999 5.034571 13 H 4.173195 5.897603 5.371632 2.791238 4.929908 14 S 4.957506 5.980901 4.470183 4.470183 5.980901 15 O 5.969448 6.976329 5.357180 5.357180 6.976329 16 O 5.655055 6.637026 5.124444 5.124444 6.637026 17 C 4.280880 4.705614 2.804757 4.617771 5.369999 18 H 4.831993 5.034571 2.960998 5.282369 5.904728 19 H 4.827063 4.929908 2.791238 5.371631 5.897603 11 12 13 14 15 11 C 0.000000 12 H 1.109813 0.000000 13 H 1.109535 1.750046 0.000000 14 S 1.780019 2.429403 2.429303 0.000000 15 O 2.642076 2.706378 3.359334 1.446634 0.000000 16 O 2.638780 3.472098 2.725004 1.446057 2.490888 17 C 2.693947 3.398757 3.548299 1.780019 2.642076 18 H 3.398757 3.830761 4.383553 2.429403 2.706378 19 H 3.548299 4.383552 4.216623 2.429303 3.359334 16 17 18 19 16 O 0.000000 17 C 2.638780 0.000000 18 H 3.472098 1.109813 0.000000 19 H 2.725004 1.109535 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247881 0.6783106 0.6023978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0944869065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101222674911 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003716 -0.000008872 -0.000271796 2 6 0.000023309 0.000019815 -0.000044967 3 6 0.000035355 -0.000010938 0.000167666 4 6 0.000035355 0.000011011 0.000167675 5 6 0.000023311 -0.000019836 -0.000044960 6 6 0.000003715 0.000008747 -0.000271821 7 1 -0.000010179 0.000003282 -0.000038020 8 1 0.000001799 0.000001772 -0.000003956 9 1 0.000001800 -0.000001774 -0.000003963 10 1 -0.000010178 -0.000003298 -0.000038028 11 6 0.000027710 0.000019259 0.000344329 12 1 0.000008002 0.000007306 0.000063248 13 1 0.000006617 -0.000034891 0.000026778 14 16 -0.000089623 0.000000022 0.000049966 15 8 0.000439892 -0.000000083 -0.000310965 16 8 -0.000542932 -0.000000048 -0.000225528 17 6 0.000027710 -0.000019104 0.000344336 18 1 0.000008003 -0.000007269 0.000063252 19 1 0.000006618 0.000034902 0.000026755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542932 RMS 0.000139796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032074138 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.30103 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151997 -0.697960 -0.193960 2 6 0 1.943557 -1.409307 -0.166905 3 6 0 0.739342 -0.709828 -0.135683 4 6 0 0.739375 0.709731 -0.136008 5 6 0 1.943623 1.409139 -0.167552 6 6 0 3.152030 0.697723 -0.194280 7 1 0 4.095342 -1.242587 -0.213111 8 1 0 1.949061 -2.497703 -0.166251 9 1 0 1.949178 2.497535 -0.167398 10 1 0 4.095400 1.242296 -0.213682 11 6 0 -0.606969 1.347378 -0.079136 12 1 0 -0.824625 1.924378 -1.001886 13 1 0 -0.669631 2.101582 0.732315 14 16 0 -1.745239 0.000078 0.160259 15 8 0 -2.723615 -0.000144 -0.905367 16 8 0 -2.205679 0.000403 1.531103 17 6 0 -0.607032 -1.347386 -0.078518 18 1 0 -0.824715 -1.924799 -1.001004 19 1 0 -0.669730 -2.101214 0.733279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402524 0.000000 3 C 2.413388 1.392975 0.000000 4 C 2.793868 2.437484 1.419558 0.000000 5 C 2.429142 2.818445 2.437484 1.392975 0.000000 6 C 1.395684 2.429142 2.793868 2.413388 1.402524 7 H 1.089442 2.158729 3.398906 3.883298 3.415204 8 H 2.164924 1.088411 2.158901 3.428103 3.906846 9 H 3.414479 3.906846 3.428103 2.158901 1.088411 10 H 2.157544 3.415204 3.883298 3.398907 2.158729 11 C 4.280937 3.756620 2.459237 1.490795 2.552871 12 H 4.831452 4.412876 3.183605 2.161298 2.936798 13 H 4.827035 4.468074 3.262307 2.162529 2.849269 14 S 4.959400 3.962400 2.600902 2.600902 3.962400 15 O 5.959518 4.930878 3.617752 3.617752 4.930878 16 O 5.671706 4.699646 3.457709 3.457709 4.699646 17 C 3.816461 2.552871 1.490795 2.459237 3.756620 18 H 4.239185 2.936798 2.161298 3.183605 4.412876 19 H 4.175463 2.849269 2.162529 3.262307 4.468074 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312380 4.995238 0.000000 10 H 1.089442 2.484883 4.312380 2.486772 0.000000 11 C 3.816461 5.370065 4.617957 2.804378 4.705467 12 H 4.239185 5.904058 5.286437 2.952772 5.029229 13 H 4.175463 5.897649 5.368276 2.797217 4.933438 14 S 4.959400 5.982977 4.471395 4.471395 5.982977 15 O 5.959518 6.965705 5.349579 5.349579 6.965705 16 O 5.671706 6.655086 5.136478 5.136479 6.655086 17 C 4.280937 4.705467 2.804378 4.617957 5.370065 18 H 4.831451 5.029229 2.952772 5.286437 5.904058 19 H 4.827035 4.933437 2.797217 5.368277 5.897649 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 H 1.109596 1.750109 0.000000 14 S 1.779941 2.429207 2.429095 0.000000 15 O 2.641716 2.705414 3.364239 1.446644 0.000000 16 O 2.638766 3.467712 2.722583 1.446104 2.490912 17 C 2.694765 3.406523 3.543550 1.779941 2.641716 18 H 3.406523 3.849177 4.386363 2.429207 2.705413 19 H 3.543550 4.386364 4.202796 2.429095 3.364239 16 17 18 19 16 O 0.000000 17 C 2.638766 0.000000 18 H 3.467712 1.109852 0.000000 19 H 2.722583 1.109596 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252258 0.6779023 0.6020014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707932591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292310655 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001302 -0.000008784 -0.000247064 2 6 0.000019376 0.000019553 -0.000041056 3 6 0.000032569 -0.000011163 0.000152311 4 6 0.000032570 0.000011234 0.000152299 5 6 0.000019372 -0.000019573 -0.000041048 6 6 -0.000001301 0.000008671 -0.000247052 7 1 -0.000010638 0.000003268 -0.000034478 8 1 0.000001486 0.000001751 -0.000003607 9 1 0.000001485 -0.000001753 -0.000003601 10 1 -0.000010640 -0.000003284 -0.000034470 11 6 0.000024056 0.000017330 0.000314325 12 1 0.000007651 0.000004915 0.000059929 13 1 0.000006034 -0.000033770 0.000022343 14 16 -0.000081469 0.000000003 0.000045697 15 8 0.000411056 -0.000000070 -0.000273346 16 8 -0.000488044 -0.000000029 -0.000217779 17 6 0.000024055 -0.000017184 0.000314334 18 1 0.000007650 -0.000004896 0.000059930 19 1 0.000006036 0.000033781 0.000022334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488044 RMS 0.000127502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035351282 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.54542 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152427 -0.697972 -0.203774 2 6 0 1.944198 -1.409263 -0.168541 3 6 0 0.740148 -0.709793 -0.129616 4 6 0 0.740182 0.709699 -0.129942 5 6 0 1.944264 1.409094 -0.169187 6 6 0 3.152460 0.697731 -0.204094 7 1 0 4.095615 -1.242600 -0.229477 8 1 0 1.949670 -2.497662 -0.167975 9 1 0 1.949787 2.497493 -0.169121 10 1 0 4.095673 1.242302 -0.230047 11 6 0 -0.605637 1.347756 -0.066659 12 1 0 -0.823067 1.933531 -0.983959 13 1 0 -0.667111 2.094539 0.751794 14 16 0 -1.745794 0.000078 0.160811 15 8 0 -2.712792 -0.000146 -0.915158 16 8 0 -2.220834 0.000403 1.526712 17 6 0 -0.605700 -1.347758 -0.066040 18 1 0 -0.823157 -1.933944 -0.983071 19 1 0 -0.667209 -2.094163 0.752755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393021 0.000000 4 C 2.793907 2.437446 1.419493 0.000000 5 C 2.429111 2.818357 2.437446 1.393021 0.000000 6 C 1.395703 2.429111 2.793907 2.413448 1.402495 7 H 1.089441 2.158723 3.398972 3.883338 3.415176 8 H 2.164900 1.088414 2.158909 3.428043 3.906760 9 H 3.414461 3.906760 3.428043 2.158909 1.088414 10 H 2.157560 3.415176 3.883338 3.398972 2.158723 11 C 4.280987 3.756753 2.459392 1.490754 2.552699 12 H 4.830947 4.415533 3.187586 2.161216 2.932065 13 H 4.827018 4.465711 3.259071 2.162340 2.852599 14 S 4.961126 3.963679 2.601572 2.601572 3.963679 15 O 5.949271 4.922459 3.611575 3.611575 4.922459 16 O 5.688080 4.712593 3.466298 3.466298 4.712593 17 C 3.816375 2.552699 1.490755 2.459392 3.756753 18 H 4.235588 2.932065 2.161216 3.187586 4.415533 19 H 4.177789 2.852599 2.162340 3.259071 4.465711 6 7 8 9 10 6 C 0.000000 7 H 2.157560 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995156 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816375 5.370123 4.618127 2.804030 4.705330 12 H 4.235588 5.903429 5.290498 2.944611 5.023961 13 H 4.177789 5.897707 5.364870 2.803321 4.937047 14 S 4.961126 5.984867 4.472500 4.472500 5.984867 15 O 5.949271 6.954729 5.341762 5.341762 6.954729 16 O 5.688080 6.672839 5.148339 5.148339 6.672839 17 C 4.280987 4.705330 2.804030 4.618127 5.370123 18 H 4.830947 5.023961 2.944611 5.290498 5.903429 19 H 4.827018 4.937047 2.803322 5.364870 5.897707 11 12 13 14 15 11 C 0.000000 12 H 1.109886 0.000000 13 H 1.109653 1.750167 0.000000 14 S 1.779870 2.429025 2.428906 0.000000 15 O 2.641381 2.704608 3.369161 1.446649 0.000000 16 O 2.638760 3.463266 2.720287 1.446150 2.490934 17 C 2.695514 3.414188 3.538649 1.779870 2.641381 18 H 3.414188 3.867475 4.388939 2.429025 2.704608 19 H 3.538649 4.388939 4.188702 2.428906 3.369161 16 17 18 19 16 O 0.000000 17 C 2.638760 0.000000 18 H 3.463266 1.109886 0.000000 19 H 2.720287 1.109653 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256218 0.6775304 0.6016403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0492030565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355479749 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005659 -0.000008697 -0.000222666 2 6 0.000015821 0.000019312 -0.000037144 3 6 0.000029923 -0.000011380 0.000137209 4 6 0.000029924 0.000011440 0.000137209 5 6 0.000015822 -0.000019330 -0.000037137 6 6 -0.000005659 0.000008594 -0.000222686 7 1 -0.000011029 0.000003257 -0.000030985 8 1 0.000001205 0.000001732 -0.000003258 9 1 0.000001206 -0.000001734 -0.000003262 10 1 -0.000011028 -0.000003270 -0.000030988 11 6 0.000020497 0.000015558 0.000284523 12 1 0.000007311 0.000002587 0.000056572 13 1 0.000005462 -0.000032592 0.000017976 14 16 -0.000074051 0.000000023 0.000041507 15 8 0.000381372 -0.000000066 -0.000236879 16 8 -0.000434388 -0.000000049 -0.000209051 17 6 0.000020497 -0.000015430 0.000284531 18 1 0.000007312 -0.000002553 0.000056573 19 1 0.000005463 0.000032598 0.000017954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434388 RMS 0.000115398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039234460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.78980 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152726 -0.697983 -0.213575 2 6 0 1.944762 -1.409223 -0.170178 3 6 0 0.740933 -0.709762 -0.123559 4 6 0 0.740966 0.709671 -0.123885 5 6 0 1.944829 1.409053 -0.170824 6 6 0 3.152759 0.697737 -0.213895 7 1 0 4.095711 -1.242612 -0.245813 8 1 0 1.950204 -2.497625 -0.169699 9 1 0 1.950321 2.497456 -0.170845 10 1 0 4.095770 1.242307 -0.246384 11 6 0 -0.604317 1.348099 -0.054158 12 1 0 -0.821534 1.942620 -0.965901 13 1 0 -0.664607 2.087364 0.771250 14 16 0 -1.746290 0.000078 0.161358 15 8 0 -2.701793 -0.000149 -0.924834 16 8 0 -2.235882 0.000402 1.522159 17 6 0 -0.604380 -1.348095 -0.053539 18 1 0 -0.821625 -1.943024 -0.965010 19 1 0 -0.664705 -2.086979 0.772207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402470 0.000000 3 C 2.413501 1.393063 0.000000 4 C 2.793943 2.437412 1.419433 0.000000 5 C 2.429084 2.818276 2.437412 1.393063 0.000000 6 C 1.395720 2.429084 2.793943 2.413501 1.402470 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427988 3.906683 9 H 3.414445 3.906683 3.427988 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281032 3.756872 2.459534 1.490718 2.552542 12 H 4.830478 4.418192 3.191547 2.161148 2.927388 13 H 4.827015 4.463319 3.255786 2.162162 2.856005 14 S 4.962683 3.964835 2.602178 2.602178 3.964835 15 O 5.938708 4.913805 3.605268 3.605268 4.913804 16 O 5.704175 4.725339 3.474787 3.474787 4.725340 17 C 3.816295 2.552542 1.490718 2.459534 3.756872 18 H 4.232050 2.927388 2.161148 3.191547 4.418192 19 H 4.180174 2.856005 2.162162 3.255786 4.463319 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995081 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816295 5.370175 4.618281 2.803714 4.705206 12 H 4.232050 5.902841 5.294549 2.936517 5.018767 13 H 4.180174 5.897779 5.361413 2.809549 4.940738 14 S 4.962683 5.986572 4.473498 4.473498 5.986572 15 O 5.938708 6.943404 5.333732 5.333731 6.943404 16 O 5.704175 6.690283 5.160023 5.160023 6.690283 17 C 4.281032 4.705206 2.803714 4.618281 5.370175 18 H 4.830478 5.018767 2.936518 5.294548 5.902841 19 H 4.827015 4.940738 2.809549 5.361413 5.897779 11 12 13 14 15 11 C 0.000000 12 H 1.109916 0.000000 13 H 1.109706 1.750220 0.000000 14 S 1.779806 2.428859 2.428739 0.000000 15 O 2.641071 2.703962 3.374098 1.446651 0.000000 16 O 2.638762 3.458762 2.718121 1.446195 2.490953 17 C 2.696194 3.421749 3.533594 1.779806 2.641071 18 H 3.421749 3.885645 4.391274 2.428859 2.703962 19 H 3.533594 4.391274 4.174344 2.428739 3.374098 16 17 18 19 16 O 0.000000 17 C 2.638762 0.000000 18 H 3.458762 1.109916 0.000000 19 H 2.718121 1.109706 1.750220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259768 0.6771948 0.6013145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0297132003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412260265 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009372 -0.000008615 -0.000198652 2 6 0.000012649 0.000019099 -0.000033244 3 6 0.000027412 -0.000011584 0.000122353 4 6 0.000027413 0.000011641 0.000122345 5 6 0.000012646 -0.000019115 -0.000033234 6 6 -0.000009371 0.000008525 -0.000198638 7 1 -0.000011347 0.000003247 -0.000027555 8 1 0.000000956 0.000001715 -0.000002910 9 1 0.000000955 -0.000001716 -0.000002906 10 1 -0.000011349 -0.000003259 -0.000027550 11 6 0.000017031 0.000013947 0.000254912 12 1 0.000006987 0.000000287 0.000053178 13 1 0.000004894 -0.000031352 0.000013651 14 16 -0.000067402 -0.000000002 0.000037388 15 8 0.000350888 -0.000000051 -0.000201472 16 8 -0.000381904 -0.000000026 -0.000199405 17 6 0.000017030 -0.000013829 0.000254916 18 1 0.000006986 -0.000000271 0.000053178 19 1 0.000004896 0.000031360 0.000013644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381904 RMS 0.000103481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043937371 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.03418 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152893 -0.697993 -0.223361 2 6 0 1.945250 -1.409187 -0.171816 3 6 0 0.741695 -0.709734 -0.117511 4 6 0 0.741728 0.709645 -0.117837 5 6 0 1.945316 1.409017 -0.172462 6 6 0 3.152926 0.697743 -0.223681 7 1 0 4.095632 -1.242623 -0.262124 8 1 0 1.950663 -2.497592 -0.171423 9 1 0 1.950780 2.497422 -0.172569 10 1 0 4.095690 1.242310 -0.262694 11 6 0 -0.603010 1.348406 -0.041636 12 1 0 -0.820025 1.951640 -0.947717 13 1 0 -0.662122 2.080060 0.790677 14 16 0 -1.746728 0.000078 0.161901 15 8 0 -2.690619 -0.000151 -0.934394 16 8 0 -2.250820 0.000401 1.517444 17 6 0 -0.603073 -1.348397 -0.041017 18 1 0 -0.820117 -1.952037 -0.946821 19 1 0 -0.662219 -2.079665 0.791632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413549 1.393100 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429059 2.818204 2.437382 1.393100 0.000000 6 C 1.395736 2.429059 2.793976 2.413549 1.402447 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164859 1.088419 2.158923 3.427939 3.906613 9 H 3.414430 3.906613 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281072 3.756980 2.459660 1.490685 2.552401 12 H 4.830045 4.420852 3.195485 2.161094 2.922768 13 H 4.827027 4.460899 3.252454 2.161996 2.859487 14 S 4.964072 3.965866 2.602720 2.602720 3.965866 15 O 5.927831 4.904914 3.598831 3.598831 4.904915 16 O 5.719989 4.737884 3.483176 3.483176 4.737884 17 C 3.816223 2.552401 1.490685 2.459660 3.756980 18 H 4.228573 2.922768 2.161094 3.195485 4.420852 19 H 4.182620 2.859487 2.161996 3.252454 4.460899 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164859 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816223 5.370222 4.618419 2.803430 4.705093 12 H 4.228573 5.902291 5.298586 2.928497 5.013648 13 H 4.182620 5.897866 5.357908 2.815899 4.944511 14 S 4.964072 5.988094 4.474389 4.474389 5.988094 15 O 5.927831 6.931730 5.325489 5.325489 6.931730 16 O 5.719989 6.707415 5.171528 5.171528 6.707415 17 C 4.281072 4.705093 2.803430 4.618419 5.370222 18 H 4.830045 5.013648 2.928497 5.298586 5.902291 19 H 4.827027 4.944511 2.815899 5.357908 5.897866 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 H 1.109754 1.750268 0.000000 14 S 1.779749 2.428708 2.428591 0.000000 15 O 2.640784 2.703477 3.379046 1.446649 0.000000 16 O 2.638774 3.454204 2.716088 1.446239 2.490971 17 C 2.696803 3.429201 3.528387 1.779749 2.640784 18 H 3.429201 3.903677 4.393366 2.428708 2.703477 19 H 3.528387 4.393366 4.159725 2.428591 3.379046 16 17 18 19 16 O 0.000000 17 C 2.638774 0.000000 18 H 3.454204 1.109942 0.000000 19 H 2.716088 1.109754 1.750268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262916 0.6768955 0.6010239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0123221069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462723004 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012456 -0.000008538 -0.000174919 2 6 0.000009855 0.000018904 -0.000029362 3 6 0.000025034 -0.000011766 0.000107720 4 6 0.000025033 0.000011812 0.000107714 5 6 0.000009857 -0.000018917 -0.000029356 6 6 -0.000012456 0.000008457 -0.000174937 7 1 -0.000011602 0.000003238 -0.000024164 8 1 0.000000736 0.000001699 -0.000002561 9 1 0.000000737 -0.000001701 -0.000002564 10 1 -0.000011600 -0.000003248 -0.000024166 11 6 0.000013649 0.000012486 0.000225463 12 1 0.000006671 -0.000001950 0.000049746 13 1 0.000004339 -0.000030055 0.000009393 14 16 -0.000061531 0.000000022 0.000033353 15 8 0.000319613 -0.000000051 -0.000167091 16 8 -0.000330541 -0.000000045 -0.000188860 17 6 0.000013649 -0.000012385 0.000225473 18 1 0.000006673 0.000001980 0.000049745 19 1 0.000004339 0.000030058 0.000009372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330541 RMS 0.000091749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049753085 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.27857 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152929 -0.698002 -0.233134 2 6 0 1.945660 -1.409156 -0.173454 3 6 0 0.742434 -0.709709 -0.111470 4 6 0 0.742467 0.709623 -0.111796 5 6 0 1.945726 1.408985 -0.174101 6 6 0 3.152961 0.697747 -0.233455 7 1 0 4.095376 -1.242633 -0.278408 8 1 0 1.951047 -2.497563 -0.173146 9 1 0 1.951164 2.497392 -0.174292 10 1 0 4.095434 1.242313 -0.278979 11 6 0 -0.601715 1.348678 -0.029094 12 1 0 -0.818540 1.960588 -0.929411 13 1 0 -0.659656 2.072627 0.810069 14 16 0 -1.747106 0.000078 0.162440 15 8 0 -2.679271 -0.000154 -0.943837 16 8 0 -2.265646 0.000400 1.512568 17 6 0 -0.601778 -1.348663 -0.028475 18 1 0 -0.818632 -1.960975 -0.928511 19 1 0 -0.659753 -2.072224 0.811020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429037 2.818141 2.437355 1.393134 0.000000 6 C 1.395750 2.429037 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883434 3.415107 8 H 2.164841 1.088421 2.158928 3.427896 3.906552 9 H 3.414417 3.906552 3.427896 2.158928 1.088421 10 H 2.157601 3.415107 3.883434 3.399132 2.158709 11 C 4.281107 3.757074 2.459772 1.490656 2.552277 12 H 4.829645 4.423511 3.199399 2.161053 2.918207 13 H 4.827055 4.458453 3.249074 2.161842 2.863045 14 S 4.965294 3.966773 2.603197 2.603197 3.966773 15 O 5.916642 4.895791 3.592265 3.592265 4.895791 16 O 5.735520 4.750223 3.491460 3.491461 4.750223 17 C 3.816159 2.552277 1.490656 2.459772 3.757074 18 H 4.225157 2.918207 2.161053 3.199399 4.423511 19 H 4.185127 2.863045 2.161842 3.249074 4.458453 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816159 5.370262 4.618540 2.803180 4.704993 12 H 4.225157 5.901780 5.302609 2.920552 5.008605 13 H 4.185127 5.897971 5.354355 2.822370 4.948366 14 S 4.965294 5.989431 4.475172 4.475173 5.989431 15 O 5.916641 6.919710 5.317035 5.317035 6.919710 16 O 5.735520 6.724234 5.182851 5.182852 6.724234 17 C 4.281107 4.704993 2.803180 4.618540 5.370262 18 H 4.829645 5.008605 2.920553 5.302609 5.901779 19 H 4.827055 4.948366 2.822370 5.354355 5.897971 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 H 1.109799 1.750311 0.000000 14 S 1.779699 2.428574 2.428463 0.000000 15 O 2.640519 2.703153 3.383999 1.446644 0.000000 16 O 2.638796 3.449596 2.714191 1.446281 2.490986 17 C 2.697341 3.436541 3.523029 1.779699 2.640519 18 H 3.436541 3.921563 4.395212 2.428574 2.703152 19 H 3.523029 4.395212 4.144852 2.428463 3.383999 16 17 18 19 16 O 0.000000 17 C 2.638795 0.000000 18 H 3.449596 1.109963 0.000000 19 H 2.714191 1.109799 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265669 0.6766325 0.6007685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9970315731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506931403 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014914 -0.000008455 -0.000151503 2 6 0.000007424 0.000018731 -0.000025502 3 6 0.000022795 -0.000011945 0.000093289 4 6 0.000022796 0.000011988 0.000093283 5 6 0.000007420 -0.000018744 -0.000025488 6 6 -0.000014913 0.000008388 -0.000151494 7 1 -0.000011789 0.000003230 -0.000020819 8 1 0.000000548 0.000001686 -0.000002230 9 1 0.000000546 -0.000001688 -0.000002227 10 1 -0.000011791 -0.000003239 -0.000020815 11 6 0.000010363 0.000011209 0.000196165 12 1 0.000006365 -0.000004154 0.000046273 13 1 0.000003792 -0.000028698 0.000005179 14 16 -0.000056343 -0.000000006 0.000029304 15 8 0.000287492 -0.000000033 -0.000133749 16 8 -0.000280309 -0.000000023 -0.000177280 17 6 0.000010362 -0.000011118 0.000196167 18 1 0.000006363 0.000004168 0.000046272 19 1 0.000003795 0.000028701 0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287492 RMS 0.000080202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057130647 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.52295 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152833 -0.698011 -0.242894 2 6 0 1.945993 -1.409129 -0.175091 3 6 0 0.743150 -0.709687 -0.105435 4 6 0 0.743183 0.709604 -0.105761 5 6 0 1.946059 1.408957 -0.175738 6 6 0 3.152866 0.697751 -0.243214 7 1 0 4.094944 -1.242643 -0.294668 8 1 0 1.951356 -2.497538 -0.174868 9 1 0 1.951473 2.497366 -0.176013 10 1 0 4.095002 1.242315 -0.295238 11 6 0 -0.600432 1.348914 -0.016536 12 1 0 -0.817078 1.969457 -0.910988 13 1 0 -0.657211 2.065069 0.829419 14 16 0 -1.747427 0.000078 0.162974 15 8 0 -2.667752 -0.000156 -0.953160 16 8 0 -2.280357 0.000400 1.507531 17 6 0 -0.600496 -1.348893 -0.015916 18 1 0 -0.817171 -1.969837 -0.910084 19 1 0 -0.657308 -2.064657 0.830367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818086 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906499 9 H 3.414406 3.906499 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281137 3.757156 2.459869 1.490631 2.552170 12 H 4.829278 4.426166 3.203286 2.161027 2.913706 13 H 4.827101 4.455981 3.245649 2.161702 2.866678 14 S 4.966347 3.967556 2.603610 2.603610 3.967556 15 O 5.905141 4.886434 3.585572 3.585572 4.886434 16 O 5.750767 4.762355 3.499639 3.499639 4.762354 17 C 3.816103 2.552170 1.490631 2.459869 3.757156 18 H 4.221802 2.913706 2.161027 3.203286 4.426167 19 H 4.187695 2.866678 2.161702 3.245649 4.455981 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312333 4.994904 0.000000 10 H 1.089439 2.484958 4.312333 2.486782 0.000000 11 C 3.816103 5.370296 4.618645 2.802963 4.704907 12 H 4.221802 5.901305 5.306613 2.912689 5.003641 13 H 4.187695 5.898094 5.350757 2.828960 4.952304 14 S 4.966347 5.990583 4.475849 4.475848 5.990583 15 O 5.905141 6.907347 5.308372 5.308372 6.907347 16 O 5.750767 6.740737 5.193992 5.193992 6.740737 17 C 4.281137 4.704907 2.802963 4.618645 5.370296 18 H 4.829278 5.003641 2.912688 5.306614 5.901305 19 H 4.827101 4.952304 2.828960 5.350757 5.898094 11 12 13 14 15 11 C 0.000000 12 H 1.109979 0.000000 13 H 1.109839 1.750348 0.000000 14 S 1.779656 2.428455 2.428355 0.000000 15 O 2.640277 2.702989 3.388955 1.446635 0.000000 16 O 2.638829 3.444939 2.712434 1.446323 2.490999 17 C 2.697807 3.443763 3.517520 1.779656 2.640278 18 H 3.443763 3.939294 4.396808 2.428455 2.702989 19 H 3.517520 4.396808 4.129727 2.428355 3.388956 16 17 18 19 16 O 0.000000 17 C 2.638829 0.000000 18 H 3.444939 1.109979 0.000000 19 H 2.712434 1.109839 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268032 0.6764056 0.6005483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838352350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544941360 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016777 -0.000008404 -0.000128318 2 6 0.000005378 0.000018585 -0.000021651 3 6 0.000020671 -0.000012081 0.000079020 4 6 0.000020670 0.000012115 0.000079013 5 6 0.000005380 -0.000018594 -0.000021652 6 6 -0.000016778 0.000008345 -0.000128333 7 1 -0.000011913 0.000003223 -0.000017510 8 1 0.000000386 0.000001675 -0.000001889 9 1 0.000000388 -0.000001676 -0.000001891 10 1 -0.000011912 -0.000003230 -0.000017510 11 6 0.000007144 0.000010076 0.000166999 12 1 0.000006068 -0.000006295 0.000042761 13 1 0.000003255 -0.000027287 0.000001029 14 16 -0.000051935 0.000000020 0.000025418 15 8 0.000254577 -0.000000032 -0.000101354 16 8 -0.000231071 -0.000000045 -0.000164902 17 6 0.000007144 -0.000010001 0.000167004 18 1 0.000006070 0.000006322 0.000042757 19 1 0.000003255 0.000027286 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254577 RMS 0.000068864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066856775 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 20.76734 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 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 2.895778 -0.725208 0.426916 2 6 0 1.846266 -1.414334 -0.077397 3 6 0 0.697428 -0.732939 -0.667580 4 6 0 0.697475 0.732677 -0.667746 5 6 0 1.846311 1.414198 -0.077733 6 6 0 2.895781 0.725157 0.426817 7 1 0 3.763295 -1.231402 0.849211 8 1 0 1.828229 -2.504216 -0.077547 9 1 0 1.828306 2.504079 -0.078178 10 1 0 3.763308 1.231421 0.848998 11 6 0 -0.428965 1.421873 -1.024283 12 1 0 -1.141809 1.088810 -1.773037 13 1 0 -0.543843 2.475817 -0.799104 14 16 0 -1.775635 0.000207 0.359541 15 8 0 -3.084281 -0.000406 -0.202012 16 8 0 -1.376562 0.000693 1.724205 17 6 0 -0.429299 -1.422245 -1.023556 18 1 0 -1.142228 -1.089819 -1.772540 19 1 0 -0.544147 -2.476031 -0.797505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353035 0.000000 3 C 2.455754 1.460289 0.000000 4 C 2.855915 2.505572 1.465616 0.000000 5 C 2.435797 2.828532 2.505604 1.460278 0.000000 6 C 1.450365 2.435803 2.855959 2.455743 1.353046 7 H 1.089564 2.137070 3.456684 3.944365 3.396064 8 H 2.135185 1.090031 2.182722 3.479140 3.918455 9 H 3.438446 3.918454 3.479161 2.182712 1.090030 10 H 2.181549 3.396068 3.944406 3.456673 2.137081 11 C 4.215430 3.757304 2.457481 1.367836 2.464325 12 H 4.942931 4.250825 2.814888 2.175192 3.450912 13 H 4.855994 4.622419 3.442988 2.143982 2.712978 14 S 4.727882 3.912800 2.776422 2.776347 3.912681 15 O 6.056567 5.130791 3.880036 3.880206 5.131012 16 O 4.523580 3.954072 3.249659 3.249440 3.953718 17 C 3.694032 2.464442 1.367983 2.457623 3.757445 18 H 4.612596 3.451074 2.175462 2.815416 4.251334 19 H 4.049405 2.712901 2.144006 3.443003 4.622364 6 7 8 9 10 6 C 0.000000 7 H 2.181541 0.000000 8 H 3.438444 2.494677 0.000000 9 H 2.135201 4.307905 5.008295 0.000000 10 H 1.089561 2.462823 4.307900 2.494703 0.000000 11 C 3.693919 5.303291 4.626598 2.676108 4.595716 12 H 4.612345 6.026575 4.960408 3.700961 5.563773 13 H 4.049531 5.917081 5.563101 2.479440 4.776642 14 S 4.727812 5.695295 4.410331 4.410143 5.695204 15 O 6.056650 7.036314 5.515189 5.515550 7.036440 16 O 4.523380 5.357406 4.448771 4.448224 5.357139 17 C 4.215576 4.595816 2.676197 4.626720 5.303429 18 H 4.943362 5.563972 3.700964 4.960951 6.027014 19 H 4.855891 4.776488 2.479376 5.563044 5.916954 11 12 13 14 15 11 C 0.000000 12 H 1.086144 0.000000 13 H 1.083836 1.797191 0.000000 14 S 2.397838 2.476829 2.998069 0.000000 15 O 3.122453 2.725382 3.597503 1.424043 0.000000 16 O 3.236028 3.670124 3.631356 1.421818 2.574222 17 C 2.844118 2.715656 3.906198 2.397696 3.121777 18 H 2.716106 2.178630 3.744249 2.476920 2.724876 19 H 3.906194 3.743923 4.951848 2.997845 3.596611 16 17 18 19 16 O 0.000000 17 C 3.236086 0.000000 18 H 3.670335 1.086163 0.000000 19 H 3.631267 1.083861 1.797214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894665 0.6992579 0.6532047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4137897444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= -0.014236 -0.000008 -0.026959 Rot= 0.999997 0.000011 0.002396 0.000003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376010681026E-02 A.U. after 20 cycles NFock= 19 Conv=0.75D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.71D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.32D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.60D-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 0.000012463 -0.000004314 0.000100145 2 6 0.000037881 -0.000113588 0.000094189 3 6 0.000115266 -0.000111975 -0.000103274 4 6 0.000235743 0.000038699 -0.000114385 5 6 0.000064109 0.000106066 0.000115103 6 6 0.000008128 0.000012373 0.000075397 7 1 -0.000002522 0.000006931 0.000013918 8 1 0.000017564 -0.000009710 0.000024564 9 1 0.000017607 0.000009869 0.000026991 10 1 -0.000003825 -0.000007187 0.000017210 11 6 0.001415405 0.001578736 -0.002428724 12 1 0.000047106 0.000113430 0.000240784 13 1 0.000274594 0.000155257 -0.000390664 14 16 -0.003903266 -0.000008335 0.004260523 15 8 -0.000449796 0.000005202 -0.000395211 16 8 0.000228656 0.000000119 0.000990572 17 6 0.001541008 -0.001522534 -0.002384254 18 1 0.000068207 -0.000102071 0.000260666 19 1 0.000275670 -0.000146968 -0.000403550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260523 RMS 0.000994702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001648 at pt 17 Maximum DWI gradient std dev = 0.083792445 at pt 1 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.24432 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895573 -0.726004 0.427356 2 6 0 1.847299 -1.414887 -0.076377 3 6 0 0.696061 -0.735061 -0.668974 4 6 0 0.696140 0.734773 -0.669255 5 6 0 1.847344 1.414726 -0.076725 6 6 0 2.895582 0.725943 0.427220 7 1 0 3.763506 -1.231061 0.850194 8 1 0 1.829156 -2.504863 -0.076212 9 1 0 1.829202 2.504702 -0.076791 10 1 0 3.763489 1.231073 0.850020 11 6 0 -0.417555 1.430154 -1.037355 12 1 0 -1.147693 1.088311 -1.764554 13 1 0 -0.527009 2.486729 -0.822591 14 16 0 -1.784063 0.000198 0.368753 15 8 0 -3.086307 -0.000382 -0.203666 16 8 0 -1.375661 0.000694 1.728668 17 6 0 -0.417758 -1.430500 -1.036600 18 1 0 -1.147927 -1.088979 -1.763928 19 1 0 -0.527279 -2.486968 -0.821314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351734 0.000000 3 C 2.457616 1.462424 0.000000 4 C 2.859009 2.509524 1.469833 0.000000 5 C 2.436310 2.829613 2.509541 1.462430 0.000000 6 C 1.451947 2.436321 2.859032 2.457617 1.351734 7 H 1.089579 2.136393 3.458772 3.947399 3.395739 8 H 2.134283 1.090127 2.183455 3.482911 3.919632 9 H 3.439299 3.919631 3.482923 2.183460 1.090127 10 H 2.182218 3.395747 3.947422 3.458778 2.136398 11 C 4.215592 3.761290 2.462519 1.363587 2.460247 12 H 4.944109 4.252754 2.815033 2.173566 3.453341 13 H 4.857786 4.627827 3.449554 2.142185 2.709808 14 S 4.736011 3.922677 2.787202 2.787197 3.922558 15 O 6.058680 5.133955 3.881053 3.881253 5.134156 16 O 4.523819 3.955949 3.253007 3.252885 3.955589 17 C 3.690209 2.460235 1.363590 2.462542 3.761298 18 H 4.613390 3.453321 2.173586 2.815131 4.252863 19 H 4.046738 2.709780 2.142183 3.449563 4.627792 6 7 8 9 10 6 C 0.000000 7 H 2.182215 0.000000 8 H 3.439305 2.494496 0.000000 9 H 2.134286 4.307755 5.009566 0.000000 10 H 1.089578 2.462134 4.307757 2.494509 0.000000 11 C 3.690226 5.303412 4.632048 2.669318 4.591617 12 H 4.613378 6.027957 4.962160 3.703595 5.565617 13 H 4.046791 5.918504 5.569972 2.471492 4.773120 14 S 4.735948 5.702921 4.419127 4.418907 5.702807 15 O 6.058758 7.038830 5.518193 5.518494 7.038923 16 O 4.523634 5.357236 4.450423 4.449819 5.356932 17 C 4.215594 4.591594 2.669312 4.632049 5.303408 18 H 4.944192 5.565608 3.703531 4.962286 6.028049 19 H 4.857737 4.773057 2.471494 5.569927 5.918435 11 12 13 14 15 11 C 0.000000 12 H 1.085715 0.000000 13 H 1.083723 1.796696 0.000000 14 S 2.426779 2.477894 3.030235 0.000000 15 O 3.140653 2.716587 3.621987 1.422499 0.000000 16 O 3.257638 3.665717 3.661898 1.419916 2.580741 17 C 2.860654 2.721604 3.924591 2.426665 3.140090 18 H 2.721651 2.177290 3.749313 2.477762 2.716022 19 H 3.924609 3.749298 4.973697 3.030141 3.621218 16 17 18 19 16 O 0.000000 17 C 3.257699 0.000000 18 H 3.665717 1.085720 0.000000 19 H 3.662052 1.083729 1.796691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9741395 0.6972388 0.6517291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1073561383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000255 0.000003 -0.000271 Rot= 1.000000 -0.000002 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316751602969E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.67D-08 Max=4.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.91D-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 0.000027381 -0.000082036 0.000165115 2 6 0.000141939 -0.000162049 0.000195132 3 6 -0.000054110 -0.000357812 -0.000325030 4 6 -0.000058227 0.000358792 -0.000330397 5 6 0.000140069 0.000160453 0.000190708 6 6 0.000025358 0.000080879 0.000162669 7 1 0.000002633 0.000010855 0.000024769 8 1 0.000021216 -0.000014038 0.000035680 9 1 0.000021101 0.000013879 0.000035407 10 1 0.000002358 -0.000010718 0.000024557 11 6 0.002763724 0.002292769 -0.003700119 12 1 0.000015490 0.000085522 0.000248601 13 1 0.000412361 0.000216070 -0.000594727 14 16 -0.006270526 -0.000000353 0.006859014 15 8 -0.000716476 0.000003474 -0.000606257 16 8 0.000330392 0.000000407 0.001665245 17 6 0.002765761 -0.002295733 -0.003704144 18 1 0.000016820 -0.000085514 0.000249790 19 1 0.000412736 -0.000214848 -0.000596013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859014 RMS 0.001596895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003078 at pt 14 Maximum DWI gradient std dev = 0.029166266 at pt 24 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.48862 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895479 -0.726627 0.427891 2 6 0 1.848220 -1.415334 -0.075492 3 6 0 0.695095 -0.736870 -0.670439 4 6 0 0.695167 0.736582 -0.670729 5 6 0 1.848261 1.415170 -0.075852 6 6 0 2.895482 0.726564 0.427748 7 1 0 3.763650 -1.230743 0.851371 8 1 0 1.829965 -2.505388 -0.074764 9 1 0 1.830009 2.505224 -0.075357 10 1 0 3.763625 1.230761 0.851188 11 6 0 -0.406413 1.438048 -1.050578 12 1 0 -1.151713 1.088628 -1.757920 13 1 0 -0.509531 2.497368 -0.847245 14 16 0 -1.792630 0.000198 0.378161 15 8 0 -3.088327 -0.000374 -0.205289 16 8 0 -1.374839 0.000696 1.733365 17 6 0 -0.406605 -1.438402 -1.049832 18 1 0 -1.151933 -1.089279 -1.757296 19 1 0 -0.509792 -2.497620 -0.845995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350726 0.000000 3 C 2.459293 1.464231 0.000000 4 C 2.861698 2.512883 1.473452 0.000000 5 C 2.436743 2.830505 2.512887 1.464235 0.000000 6 C 1.453191 2.436747 2.861705 2.459296 1.350727 7 H 1.089583 2.135889 3.460614 3.950031 3.395485 8 H 2.133535 1.090206 2.184127 3.486159 3.920601 9 H 3.439963 3.920600 3.486162 2.184131 1.090206 10 H 2.182711 3.395487 3.950038 3.460618 2.135891 11 C 4.215943 3.765097 2.467407 1.360080 2.456454 12 H 4.944965 4.254409 2.815272 2.171839 3.454826 13 H 4.859445 4.632908 3.455818 2.140753 2.706544 14 S 4.744377 3.932598 2.798501 2.798494 3.932475 15 O 6.060882 5.136970 3.882405 3.882598 5.137160 16 O 4.524254 3.957930 3.256823 3.256704 3.957572 17 C 3.687010 2.456442 1.360084 2.467422 3.765093 18 H 4.613902 3.454807 2.171857 2.815346 4.254489 19 H 4.044140 2.706518 2.140750 3.455822 4.632867 6 7 8 9 10 6 C 0.000000 7 H 2.182711 0.000000 8 H 3.439965 2.494311 0.000000 9 H 2.133536 4.307580 5.010612 0.000000 10 H 1.089582 2.461504 4.307579 2.494316 0.000000 11 C 3.687026 5.303705 4.637271 2.662987 4.587908 12 H 4.613894 6.028986 4.963906 3.705189 5.566704 13 H 4.044189 5.919813 5.576516 2.463599 4.769574 14 S 4.744308 5.710639 4.427900 4.427680 5.710518 15 O 6.060952 7.041302 5.521025 5.521316 7.041384 16 O 4.524064 5.357091 4.452028 4.451425 5.356782 17 C 4.215933 4.587888 2.662979 4.637265 5.303690 18 H 4.945024 5.566696 3.705130 4.964005 6.029053 19 H 4.859390 4.769522 2.463599 5.576468 5.919743 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 H 1.083575 1.796183 0.000000 14 S 2.455668 2.481592 3.063302 0.000000 15 O 3.158517 2.710547 3.647054 1.421001 0.000000 16 O 3.279354 3.663666 3.693464 1.418142 2.587358 17 C 2.876450 2.728086 3.942324 2.455565 3.157976 18 H 2.728119 2.177908 3.755650 2.481457 2.709993 19 H 3.942337 3.755642 4.994988 3.063221 3.646311 16 17 18 19 16 O 0.000000 17 C 3.279430 0.000000 18 H 3.663665 1.085314 0.000000 19 H 3.693641 1.083577 1.796172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9589191 0.6951284 0.6502575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7952890266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000303 0.000000 -0.000330 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236353451913E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029217 -0.000104047 0.000216361 2 6 0.000210003 -0.000147645 0.000222994 3 6 -0.000083534 -0.000412649 -0.000423447 4 6 -0.000085035 0.000411903 -0.000424933 5 6 0.000209013 0.000146933 0.000219572 6 6 0.000028022 0.000103929 0.000214338 7 1 0.000001040 0.000010584 0.000036286 8 1 0.000023152 -0.000012987 0.000043046 9 1 0.000023133 0.000012936 0.000042655 10 1 0.000000898 -0.000010432 0.000036053 11 6 0.003410280 0.002603577 -0.004513086 12 1 0.000007575 0.000089931 0.000217088 13 1 0.000516558 0.000252902 -0.000742610 14 16 -0.007679174 0.000001056 0.008456536 15 8 -0.000878502 0.000002740 -0.000695306 16 8 0.000329348 0.000000446 0.002136021 17 6 0.003413306 -0.002606318 -0.004515417 18 1 0.000007960 -0.000089573 0.000217044 19 1 0.000516739 -0.000253287 -0.000743194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008456536 RMS 0.001950985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002205 at pt 67 Maximum DWI gradient std dev = 0.016254658 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.73295 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895461 -0.727113 0.428520 2 6 0 1.849085 -1.415670 -0.074741 3 6 0 0.694464 -0.738369 -0.671877 4 6 0 0.694532 0.738078 -0.672171 5 6 0 1.849123 1.415505 -0.075110 6 6 0 2.895461 0.727051 0.428372 7 1 0 3.763689 -1.230472 0.852776 8 1 0 1.830707 -2.505785 -0.073292 9 1 0 1.830751 2.505619 -0.073899 10 1 0 3.763661 1.230495 0.852585 11 6 0 -0.395576 1.445434 -1.064004 12 1 0 -1.154337 1.089650 -1.753013 13 1 0 -0.491310 2.507624 -0.873139 14 16 0 -1.801266 0.000200 0.387717 15 8 0 -3.090347 -0.000368 -0.206798 16 8 0 -1.374205 0.000697 1.738307 17 6 0 -0.395761 -1.445797 -1.063264 18 1 0 -1.154549 -1.090291 -1.752393 19 1 0 -0.491566 -2.507893 -0.871905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349920 0.000000 3 C 2.460770 1.465762 0.000000 4 C 2.863982 2.515661 1.476447 0.000000 5 C 2.437063 2.831175 2.515659 1.465765 0.000000 6 C 1.454164 2.437064 2.863982 2.460773 1.349921 7 H 1.089580 2.135485 3.462207 3.952262 3.395251 8 H 2.132883 1.090270 2.184745 3.488867 3.921333 9 H 3.440435 3.921333 3.488866 2.184748 1.090270 10 H 2.183079 3.395250 3.952263 3.462211 2.135486 11 C 4.216458 3.768695 2.472033 1.357285 2.453056 12 H 4.945764 4.256028 2.815773 2.170286 3.455766 13 H 4.860871 4.637578 3.461653 2.139604 2.703184 14 S 4.752882 3.942539 2.810141 2.810131 3.942415 15 O 6.063141 5.139894 3.884036 3.884222 5.140078 16 O 4.524963 3.960156 3.261073 3.260952 3.959799 17 C 3.684300 2.453043 1.357287 2.472044 3.768686 18 H 4.614201 3.455749 2.170302 2.815833 4.256094 19 H 4.041563 2.703159 2.139602 3.461655 4.637538 6 7 8 9 10 6 C 0.000000 7 H 2.183079 0.000000 8 H 3.440435 2.494082 0.000000 9 H 2.132883 4.307361 5.011404 0.000000 10 H 1.089579 2.460967 4.307359 2.494084 0.000000 11 C 3.684316 5.304150 4.642195 2.657223 4.584623 12 H 4.614194 6.029933 4.965794 3.706096 5.567377 13 H 4.041608 5.920909 5.582633 2.455760 4.765917 14 S 4.752811 5.718353 4.436633 4.436414 5.718228 15 O 6.063207 7.043697 5.523740 5.524024 7.043773 16 O 4.524773 5.357042 4.453740 4.453142 5.356731 17 C 4.216443 4.584605 2.657213 4.642186 5.304131 18 H 4.945811 5.567371 3.706043 4.965876 6.029987 19 H 4.860817 4.765872 2.455757 5.582588 5.920842 11 12 13 14 15 11 C 0.000000 12 H 1.084913 0.000000 13 H 1.083440 1.795671 0.000000 14 S 2.484383 2.487599 3.097244 0.000000 15 O 3.175993 2.706853 3.672741 1.419570 0.000000 16 O 3.301200 3.663806 3.726102 1.416500 2.593951 17 C 2.891231 2.734901 3.959143 2.484290 3.175467 18 H 2.734926 2.179941 3.762708 2.487465 2.706309 19 H 3.959156 3.762703 5.015518 3.097175 3.672017 16 17 18 19 16 O 0.000000 17 C 3.301287 0.000000 18 H 3.663807 1.084915 0.000000 19 H 3.726296 1.083442 1.795661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9439094 0.6929312 0.6488023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4804336483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000344 0.000000 -0.000389 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144361746305E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041506 -0.000095971 0.000263706 2 6 0.000241936 -0.000113733 0.000213030 3 6 -0.000049156 -0.000396737 -0.000483291 4 6 -0.000050281 0.000395739 -0.000483858 5 6 0.000241305 0.000113387 0.000210262 6 6 0.000040885 0.000096337 0.000261919 7 1 -0.000001545 0.000009320 0.000046481 8 1 0.000022704 -0.000010034 0.000046316 9 1 0.000022692 0.000010018 0.000045929 10 1 -0.000001609 -0.000009168 0.000046229 11 6 0.003699262 0.002618229 -0.004955337 12 1 0.000021427 0.000096804 0.000165267 13 1 0.000578144 0.000254676 -0.000833959 14 16 -0.008401307 0.000001885 0.009326905 15 8 -0.000957490 0.000002221 -0.000689285 16 8 0.000250194 0.000000458 0.002446425 17 6 0.003701374 -0.002621667 -0.004957531 18 1 0.000021678 -0.000096609 0.000165216 19 1 0.000578282 -0.000255152 -0.000834425 ------------------------------------------------------------------- Cartesian Forces: Max 0.009326905 RMS 0.002130445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001567 at pt 45 Maximum DWI gradient std dev = 0.011030065 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 0.97730 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895506 -0.727492 0.429252 2 6 0 1.849915 -1.415898 -0.074107 3 6 0 0.694138 -0.739602 -0.673342 4 6 0 0.694204 0.739309 -0.673636 5 6 0 1.849952 1.415731 -0.074483 6 6 0 2.895505 0.727431 0.429099 7 1 0 3.763628 -1.230249 0.854413 8 1 0 1.831390 -2.506060 -0.071827 9 1 0 1.831433 2.505895 -0.072446 10 1 0 3.763599 1.230277 0.854213 11 6 0 -0.384988 1.452233 -1.077637 12 1 0 -1.155698 1.091106 -1.749781 13 1 0 -0.472589 2.517290 -0.900024 14 16 0 -1.809942 0.000202 0.397406 15 8 0 -3.092363 -0.000364 -0.208149 16 8 0 -1.373823 0.000698 1.743501 17 6 0 -0.385167 -1.452605 -1.076904 18 1 0 -1.155904 -1.091741 -1.749163 19 1 0 -0.472841 -2.517577 -0.898804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349271 0.000000 3 C 2.462088 1.467065 0.000000 4 C 2.865937 2.517939 1.478910 0.000000 5 C 2.437281 2.831629 2.517935 1.467067 0.000000 6 C 1.454922 2.437279 2.865934 2.462091 1.349272 7 H 1.089570 2.135161 3.463602 3.954170 3.395028 8 H 2.132306 1.090322 2.185300 3.491101 3.921837 9 H 3.440747 3.921836 3.491098 2.185303 1.090322 10 H 2.183354 3.395026 3.954167 3.463605 2.135161 11 C 4.217055 3.772007 2.476309 1.355039 2.450021 12 H 4.946487 4.257542 2.816400 2.168867 3.456289 13 H 4.862063 4.641782 3.466985 2.138663 2.699842 14 S 4.761491 3.952495 2.822097 2.822084 3.952370 15 O 6.065441 5.142745 3.885933 3.886115 5.142925 16 O 4.526001 3.962692 3.265828 3.265706 3.962337 17 C 3.681998 2.450009 1.355041 2.476318 3.771996 18 H 4.614335 3.456275 2.168882 2.816451 4.257598 19 H 4.039047 2.699819 2.138661 3.466987 4.641744 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.440746 2.493825 0.000000 9 H 2.132306 4.307112 5.011955 0.000000 10 H 1.089570 2.460526 4.307110 2.493824 0.000000 11 C 3.682013 5.304671 4.646727 2.652006 4.581711 12 H 4.614328 6.030778 4.967678 3.706486 5.567732 13 H 4.039087 5.921794 5.588227 2.448170 4.762252 14 S 4.761418 5.726042 4.445315 4.445096 5.725916 15 O 6.065504 7.046011 5.526341 5.526620 7.046084 16 O 4.525810 5.357156 4.455630 4.455036 5.356846 17 C 4.217038 4.581695 2.651994 4.646716 5.304651 18 H 4.946526 5.567727 3.706437 4.967751 6.030824 19 H 4.862012 4.762212 2.448164 5.588186 5.921731 11 12 13 14 15 11 C 0.000000 12 H 1.084521 0.000000 13 H 1.083313 1.795195 0.000000 14 S 2.512895 2.495700 3.131705 0.000000 15 O 3.193107 2.705293 3.698715 1.418203 0.000000 16 O 3.323186 3.666004 3.759480 1.414981 2.600445 17 C 2.904838 2.741705 3.974796 2.512811 3.192593 18 H 2.741726 2.182847 3.770022 2.495569 2.704756 19 H 3.974807 3.770019 5.034868 3.131646 3.698007 16 17 18 19 16 O 0.000000 17 C 3.323283 0.000000 18 H 3.666007 1.084523 0.000000 19 H 3.759687 1.083315 1.795185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291477 0.6906495 0.6473700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1645983750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000442 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473837155596E-03 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054585 -0.000078105 0.000305602 2 6 0.000255190 -0.000074255 0.000187154 3 6 0.000017347 -0.000349461 -0.000530443 4 6 0.000016500 0.000348321 -0.000530586 5 6 0.000254739 0.000074078 0.000184849 6 6 0.000054297 0.000078720 0.000303968 7 1 -0.000004359 0.000007620 0.000054916 8 1 0.000021131 -0.000006520 0.000046419 9 1 0.000021114 0.000006518 0.000046062 10 1 -0.000004372 -0.000007471 0.000054656 11 6 0.003761209 0.002445292 -0.005137907 12 1 0.000042928 0.000097551 0.000106022 13 1 0.000602133 0.000233767 -0.000876344 14 16 -0.008634624 0.000002370 0.009676404 15 8 -0.000979984 0.000001845 -0.000614842 16 8 0.000114004 0.000000452 0.002634798 17 6 0.003762810 -0.002448990 -0.005139960 18 1 0.000043098 -0.000097448 0.000105991 19 1 0.000602255 -0.000234284 -0.000876759 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676404 RMS 0.002189416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001104 at pt 45 Maximum DWI gradient std dev = 0.008559118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.22165 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895600 -0.727786 0.430095 2 6 0 1.850730 -1.416028 -0.073573 3 6 0 0.694112 -0.740611 -0.674894 4 6 0 0.694175 0.740315 -0.675188 5 6 0 1.850765 1.415861 -0.073955 6 6 0 2.895599 0.727727 0.429938 7 1 0 3.763470 -1.230073 0.856289 8 1 0 1.832021 -2.506228 -0.070390 9 1 0 1.832064 2.506062 -0.071019 10 1 0 3.763441 1.230105 0.856081 11 6 0 -0.374602 1.458382 -1.091487 12 1 0 -1.155900 1.092725 -1.748169 13 1 0 -0.453644 2.526188 -0.927631 14 16 0 -1.818636 0.000204 0.407214 15 8 0 -3.094377 -0.000361 -0.209294 16 8 0 -1.373761 0.000698 1.748957 17 6 0 -0.374778 -1.458765 -1.090759 18 1 0 -1.156102 -1.093358 -1.747552 19 1 0 -0.453893 -2.526493 -0.926422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348745 0.000000 3 C 2.463273 1.468175 0.000000 4 C 2.867620 2.519796 1.480927 0.000000 5 C 2.437411 2.831889 2.519791 1.468177 0.000000 6 C 1.455513 2.437408 2.867615 2.463276 1.348746 7 H 1.089556 2.134900 3.464831 3.955809 3.394814 8 H 2.131793 1.090365 2.185787 3.492924 3.922136 9 H 3.440930 3.922135 3.492920 2.185789 1.090365 10 H 2.183564 3.394811 3.955804 3.464833 2.134900 11 C 4.217673 3.774982 2.480176 1.353222 2.447333 12 H 4.947095 4.258866 2.817017 2.167547 3.456507 13 H 4.863045 4.645495 3.471772 2.137887 2.696644 14 S 4.770169 3.962463 2.834373 2.834357 3.962337 15 O 6.067766 5.145543 3.888110 3.888288 5.145719 16 O 4.527420 3.965611 3.271191 3.271066 3.965257 17 C 3.680041 2.447321 1.353223 2.480184 3.774971 18 H 4.614334 3.456495 2.167560 2.817064 4.258915 19 H 4.036655 2.696621 2.137885 3.471773 4.645460 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.440928 2.493552 0.000000 9 H 2.131793 4.306847 5.012290 0.000000 10 H 1.089556 2.460178 4.306845 2.493551 0.000000 11 C 3.680055 5.305211 4.650802 2.647332 4.579141 12 H 4.614327 6.031483 4.969415 3.706519 5.567845 13 H 4.036692 5.922493 5.593241 2.441035 4.758704 14 S 4.770096 5.733686 4.453943 4.453722 5.733560 15 O 6.067828 7.048242 5.528839 5.529114 7.048314 16 O 4.527231 5.357499 4.457773 4.457182 5.357192 17 C 4.217657 4.579126 2.647319 4.650793 5.305192 18 H 4.947130 5.567842 3.706475 4.969479 6.031524 19 H 4.862998 4.758667 2.441025 5.593203 5.922436 11 12 13 14 15 11 C 0.000000 12 H 1.084141 0.000000 13 H 1.083192 1.794787 0.000000 14 S 2.541185 2.505693 3.166324 0.000000 15 O 3.209886 2.705673 3.724638 1.416897 0.000000 16 O 3.345337 3.670133 3.793262 1.413573 2.606773 17 C 2.917147 2.748171 3.989070 2.541110 3.209383 18 H 2.748189 2.186084 3.777146 2.505564 2.705141 19 H 3.989080 3.777145 5.052681 3.166277 3.723945 16 17 18 19 16 O 0.000000 17 C 3.345443 0.000000 18 H 3.670138 1.084143 0.000000 19 H 3.793482 1.083194 1.794778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9146504 0.6882833 0.6459642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8488993347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000403 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500682893744E-03 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.63D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064113 -0.000059048 0.000342121 2 6 0.000258860 -0.000038121 0.000155738 3 6 0.000100314 -0.000292794 -0.000577684 4 6 0.000099647 0.000291583 -0.000577595 5 6 0.000258502 0.000038025 0.000153789 6 6 0.000064022 0.000059784 0.000340608 7 1 -0.000007150 0.000005870 0.000061786 8 1 0.000019125 -0.000003261 0.000044419 9 1 0.000019103 0.000003263 0.000044094 10 1 -0.000007132 -0.000005725 0.000061526 11 6 0.003678495 0.002160826 -0.005138384 12 1 0.000065653 0.000090418 0.000047352 13 1 0.000595926 0.000199350 -0.000879481 14 16 -0.008524646 0.000002639 0.009656542 15 8 -0.000965859 0.000001565 -0.000494247 16 8 -0.000060550 0.000000425 0.002732260 17 6 0.003679765 -0.002164553 -0.005140311 18 1 0.000065774 -0.000090380 0.000047337 19 1 0.000596038 -0.000199867 -0.000879867 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656542 RMS 0.002166278 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= -0.0001728646 Current lowest Hessian eigenvalue = 0.0000544396 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000774 at pt 45 Maximum DWI gradient std dev = 0.007292586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.46600 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895729 -0.728015 0.431062 2 6 0 1.851545 -1.416078 -0.073128 3 6 0 0.694397 -0.741434 -0.676602 4 6 0 0.694459 0.741134 -0.676897 5 6 0 1.851579 1.415911 -0.073515 6 6 0 2.895728 0.727958 0.430901 7 1 0 3.763212 -1.229939 0.858424 8 1 0 1.832611 -2.506305 -0.068994 9 1 0 1.832653 2.506139 -0.069633 10 1 0 3.763183 1.229976 0.858207 11 6 0 -0.364390 1.463830 -1.105561 12 1 0 -1.155023 1.094259 -1.748132 13 1 0 -0.434748 2.534174 -0.955693 14 16 0 -1.827322 0.000207 0.417131 15 8 0 -3.096391 -0.000358 -0.210189 16 8 0 -1.374086 0.000699 1.754692 17 6 0 -0.364563 -1.464223 -1.104839 18 1 0 -1.155223 -1.094891 -1.747517 19 1 0 -0.434993 -2.534497 -0.954495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348317 0.000000 3 C 2.464338 1.469121 0.000000 4 C 2.869070 2.521299 1.482568 0.000000 5 C 2.437471 2.831988 2.521294 1.469123 0.000000 6 C 1.455973 2.437468 2.869065 2.464341 1.348318 7 H 1.089537 2.134691 3.465915 3.957219 3.394609 8 H 2.131336 1.090400 2.186205 3.494395 3.922264 9 H 3.441014 3.922264 3.494391 2.186207 1.090400 10 H 2.183726 3.394606 3.957214 3.465917 2.134691 11 C 4.218267 3.777586 2.483591 1.351741 2.444982 12 H 4.947541 4.259916 2.817499 2.166293 3.456510 13 H 4.863851 4.648714 3.475984 2.137248 2.693704 14 S 4.778882 3.972440 2.846990 2.846972 3.972312 15 O 6.070106 5.148312 3.890605 3.890780 5.148486 16 O 4.529276 3.968990 3.277282 3.277155 3.968637 17 C 3.678383 2.444970 1.351742 2.483598 3.777577 18 H 4.614219 3.456500 2.166306 2.817541 4.259961 19 H 4.034459 2.693683 2.137246 3.475986 4.648684 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.441013 2.493277 0.000000 9 H 2.131336 4.306580 5.012445 0.000000 10 H 1.089537 2.459916 4.306577 2.493276 0.000000 11 C 3.678396 5.305726 4.654381 2.643210 4.576892 12 H 4.614212 6.032003 4.970868 3.706343 5.567780 13 H 4.034492 5.923042 5.597641 2.434542 4.755396 14 S 4.778809 5.741260 4.462514 4.462293 5.741135 15 O 6.070167 7.050386 5.531254 5.531524 7.050457 16 O 4.529089 5.358134 4.460248 4.459660 5.357830 17 C 4.218252 4.576878 2.643196 4.654373 5.305709 18 H 4.947573 5.567779 3.706303 4.970927 6.032041 19 H 4.863809 4.755362 2.434530 5.597608 5.922992 11 12 13 14 15 11 C 0.000000 12 H 1.083781 0.000000 13 H 1.083073 1.794467 0.000000 14 S 2.569232 2.517399 3.200765 0.000000 15 O 3.226354 2.707834 3.750196 1.415650 0.000000 16 O 3.367683 3.676090 3.827145 1.412265 2.612870 17 C 2.928053 2.753994 4.001793 2.569165 3.225861 18 H 2.754011 2.189149 3.783673 2.517272 2.707307 19 H 4.001802 3.783671 5.068671 3.200728 3.749518 16 17 18 19 16 O 0.000000 17 C 3.367796 0.000000 18 H 3.676097 1.083783 0.000000 19 H 3.827376 1.083074 1.794458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9004215 0.6858312 0.6445867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5339869983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000421 0.000000 -0.000528 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144964972441E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.99D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.19D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 0.000068050 -0.000042398 0.000373823 2 6 0.000258188 -0.000010091 0.000123300 3 6 0.000191340 -0.000237699 -0.000630244 4 6 0.000190788 0.000236460 -0.000630029 5 6 0.000257884 0.000010031 0.000121630 6 6 0.000068073 0.000043181 0.000372424 7 1 -0.000009877 0.000004312 0.000067463 8 1 0.000017077 -0.000000683 0.000041116 9 1 0.000017051 0.000000688 0.000040823 10 1 -0.000009842 -0.000004174 0.000067208 11 6 0.003504359 0.001819219 -0.005011313 12 1 0.000086308 0.000076211 -0.000006499 13 1 0.000566956 0.000158672 -0.000852708 14 16 -0.008177905 0.000002761 0.009377939 15 8 -0.000929686 0.000001351 -0.000345412 16 8 -0.000257633 0.000000383 0.002763184 17 6 0.003505409 -0.001822836 -0.005013126 18 1 0.000086399 -0.000076223 -0.000006509 19 1 0.000567060 -0.000159165 -0.000853069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377939 RMS 0.002088301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 45 Maximum DWI gradient std dev = 0.006524064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.71035 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895878 -0.728193 0.432170 2 6 0 1.852378 -1.416067 -0.072765 3 6 0 0.695020 -0.742099 -0.678540 4 6 0 0.695080 0.741796 -0.678834 5 6 0 1.852411 1.415900 -0.073156 6 6 0 2.895877 0.728139 0.432004 7 1 0 3.762843 -1.229842 0.860849 8 1 0 1.833170 -2.506313 -0.067649 9 1 0 1.833211 2.506147 -0.068299 10 1 0 3.762815 1.229884 0.860624 11 6 0 -0.354336 1.468531 -1.119861 12 1 0 -1.153128 1.095481 -1.749636 13 1 0 -0.416166 2.541140 -0.983950 14 16 0 -1.835973 0.000210 0.427140 15 8 0 -3.098412 -0.000355 -0.210787 16 8 0 -1.374872 0.000700 1.760726 17 6 0 -0.354505 -1.468934 -1.119143 18 1 0 -1.153325 -1.096113 -1.749023 19 1 0 -0.416408 -2.541481 -0.982763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347969 0.000000 3 C 2.465288 1.469923 0.000000 4 C 2.870315 2.522505 1.483896 0.000000 5 C 2.437481 2.831966 2.522500 1.469924 0.000000 6 C 1.456332 2.437478 2.870310 2.465290 1.347970 7 H 1.089516 2.134524 3.466864 3.958427 3.394416 8 H 2.130933 1.090427 2.186555 3.495570 3.922264 9 H 3.441030 3.922263 3.495566 2.186556 1.090427 10 H 2.183854 3.394413 3.958423 3.466866 2.134524 11 C 4.218801 3.779801 2.486523 1.350527 2.442968 12 H 4.947779 4.260614 2.817730 2.165083 3.456374 13 H 4.864522 4.651455 3.479608 2.136727 2.691125 14 S 4.787589 3.982421 2.859979 2.859958 3.982292 15 O 6.072451 5.151079 3.893470 3.893641 5.151250 16 O 4.531628 3.972916 3.284239 3.284110 3.972565 17 C 3.676991 2.442956 1.350527 2.486530 3.779793 18 H 4.614001 3.456365 2.165095 2.817768 4.260656 19 H 4.032528 2.691104 2.136726 3.479610 4.651428 6 7 8 9 10 6 C 0.000000 7 H 2.183855 0.000000 8 H 3.441028 2.493015 0.000000 9 H 2.130933 4.306322 5.012460 0.000000 10 H 1.089516 2.459725 4.306319 2.493014 0.000000 11 C 3.677003 5.306184 4.657437 2.639657 4.574954 12 H 4.613993 6.032290 4.971919 3.706089 5.567586 13 H 4.032559 5.923487 5.601420 2.428855 4.752445 14 S 4.787516 5.748727 4.471027 4.470804 5.748603 15 O 6.072511 7.052436 5.533608 5.533874 7.052507 16 O 4.531442 5.359116 4.463138 4.462555 5.358816 17 C 4.218788 4.574941 2.639643 4.657429 5.306168 18 H 4.947809 5.567586 3.706053 4.971973 6.032326 19 H 4.864484 4.752414 2.428842 5.601391 5.923443 11 12 13 14 15 11 C 0.000000 12 H 1.083445 0.000000 13 H 1.082952 1.794246 0.000000 14 S 2.597004 2.530663 3.234711 0.000000 15 O 3.242530 2.711650 3.775106 1.414463 0.000000 16 O 3.390251 3.683797 3.860855 1.411052 2.618675 17 C 2.937465 2.758903 4.012826 2.596945 3.242046 18 H 2.758918 2.191595 3.789242 2.530537 2.711129 19 H 4.012835 3.789240 5.082621 3.234685 3.774442 16 17 18 19 16 O 0.000000 17 C 3.390372 0.000000 18 H 3.683805 1.083446 0.000000 19 H 3.861097 1.082953 1.794237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864577 0.6832917 0.6432381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2201819287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000433 0.000000 -0.000561 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.235345854139E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.62D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=8.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.69D-08 Max=6.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065691 -0.000029283 0.000401429 2 6 0.000256149 0.000008135 0.000091078 3 6 0.000284945 -0.000188934 -0.000688737 4 6 0.000284470 0.000187691 -0.000688458 5 6 0.000255875 -0.000008185 0.000089636 6 6 0.000065778 0.000030066 0.000400136 7 1 -0.000012620 0.000003078 0.000072338 8 1 0.000015246 0.000001067 0.000037022 9 1 0.000015218 -0.000001061 0.000036759 10 1 -0.000012576 -0.000002946 0.000072093 11 6 0.003274480 0.001459595 -0.004795814 12 1 0.000103286 0.000056883 -0.000053333 13 1 0.000522204 0.000117226 -0.000804462 14 16 -0.007673290 0.000002787 0.008922299 15 8 -0.000881874 0.000001181 -0.000182575 16 8 -0.000464019 0.000000330 0.002746250 17 6 0.003275376 -0.001463016 -0.004797517 18 1 0.000103358 -0.000056932 -0.000053343 19 1 0.000522302 -0.000117681 -0.000804800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922299 RMS 0.001975145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 45 Maximum DWI gradient std dev = 0.006026298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.95469 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896028 -0.728334 0.433437 2 6 0 1.853245 -1.416017 -0.072487 3 6 0 0.696015 -0.742634 -0.680782 4 6 0 0.696074 0.742327 -0.681075 5 6 0 1.853278 1.415850 -0.072882 6 6 0 2.896028 0.728281 0.433267 7 1 0 3.762344 -1.229772 0.863611 8 1 0 1.833711 -2.506273 -0.066371 9 1 0 1.833751 2.506107 -0.067029 10 1 0 3.762319 1.229819 0.863377 11 6 0 -0.344434 1.472451 -1.134374 12 1 0 -1.150264 1.096198 -1.752645 13 1 0 -0.398146 2.547016 -1.012151 14 16 0 -1.844555 0.000213 0.437222 15 8 0 -3.100452 -0.000353 -0.211040 16 8 0 -1.376193 0.000701 1.767084 17 6 0 -0.344601 -1.472864 -1.133662 18 1 0 -1.150460 -1.096832 -1.752032 19 1 0 -0.398385 -2.547374 -1.010975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347688 0.000000 3 C 2.466120 1.470595 0.000000 4 C 2.871372 2.523465 1.484961 0.000000 5 C 2.437459 2.831866 2.523460 1.470596 0.000000 6 C 1.456615 2.437457 2.871368 2.466121 1.347689 7 H 1.089493 2.134391 3.467684 3.959450 3.394241 8 H 2.130585 1.090448 2.186842 3.496496 3.922177 9 H 3.441004 3.922176 3.496492 2.186843 1.090448 10 H 2.183957 3.394237 3.959446 3.467685 2.134391 11 C 4.219251 3.781619 2.488952 1.349525 2.441292 12 H 4.947762 4.260895 2.817612 2.163897 3.456160 13 H 4.865103 4.653747 3.482642 2.136313 2.688992 14 S 4.796241 3.992398 2.873369 2.873346 3.992268 15 O 6.074791 5.153874 3.896768 3.896936 5.154043 16 O 4.534532 3.977484 3.292209 3.292079 3.977135 17 C 3.675840 2.441281 1.349525 2.488958 3.781612 18 H 4.613690 3.456154 2.163909 2.817648 4.260934 19 H 4.030930 2.688972 2.136312 3.482644 4.653724 6 7 8 9 10 6 C 0.000000 7 H 2.183958 0.000000 8 H 3.441002 2.492779 0.000000 9 H 2.130585 4.306084 5.012380 0.000000 10 H 1.089493 2.459591 4.306082 2.492778 0.000000 11 C 3.675851 5.306560 4.659956 2.636695 4.573324 12 H 4.613681 6.032301 4.972467 3.705873 5.567306 13 H 4.030957 5.923875 5.604589 2.424107 4.749956 14 S 4.796168 5.756040 4.479478 4.479253 5.755916 15 O 6.074851 7.054383 5.535931 5.536194 7.054454 16 O 4.534348 5.360494 4.466538 4.465957 5.360198 17 C 4.219239 4.573313 2.636681 4.659950 5.306548 18 H 4.947791 5.567307 3.705841 4.972517 6.032335 19 H 4.865070 4.749928 2.424092 5.604565 5.923837 11 12 13 14 15 11 C 0.000000 12 H 1.083138 0.000000 13 H 1.082827 1.794125 0.000000 14 S 2.624455 2.545337 3.267872 0.000000 15 O 3.258425 2.717021 3.799122 1.413337 0.000000 16 O 3.413069 3.693190 3.894156 1.409928 2.624128 17 C 2.945315 2.762664 4.022073 2.624404 3.257950 18 H 2.762679 2.193030 3.793551 2.545214 2.716504 19 H 4.022081 3.793549 5.094391 3.267857 3.798471 16 17 18 19 16 O 0.000000 17 C 3.413196 0.000000 18 H 3.693199 1.083139 0.000000 19 H 3.894408 1.082828 1.794117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8727508 0.6806639 0.6419182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9075827861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000438 0.000000 -0.000587 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320037698458E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=7.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057095 -0.000019727 0.000425641 2 6 0.000254449 0.000017022 0.000058651 3 6 0.000376460 -0.000148006 -0.000750900 4 6 0.000376040 0.000146782 -0.000750596 5 6 0.000254195 -0.000017078 0.000057397 6 6 0.000057211 0.000020482 0.000424454 7 1 -0.000015472 0.000002205 0.000076711 8 1 0.000013802 0.000002013 0.000032353 9 1 0.000013773 -0.000002008 0.000032118 10 1 -0.000015425 -0.000002080 0.000076481 11 6 0.003013907 0.001110168 -0.004520954 12 1 0.000115964 0.000034893 -0.000092012 13 1 0.000467918 0.000078889 -0.000742103 14 16 -0.007070252 0.000002747 0.008351269 15 8 -0.000829593 0.000001043 -0.000016968 16 8 -0.000668801 0.000000269 0.002695447 17 6 0.003014696 -0.001113347 -0.004522547 18 1 0.000116023 -0.000034968 -0.000092027 19 1 0.000468010 -0.000079299 -0.000742415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351269 RMS 0.001841255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 45 Maximum DWI gradient std dev = 0.005657808 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.19902 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896160 -0.728445 0.434885 2 6 0 1.854166 -1.415949 -0.072304 3 6 0 0.697418 -0.743059 -0.683402 4 6 0 0.697476 0.742748 -0.683694 5 6 0 1.854198 1.415782 -0.072704 6 6 0 2.896160 0.728395 0.434712 7 1 0 3.761690 -1.229722 0.866767 8 1 0 1.834253 -2.506207 -0.065182 9 1 0 1.834292 2.506041 -0.065849 10 1 0 3.761666 1.229774 0.866524 11 6 0 -0.334691 1.475571 -1.149076 12 1 0 -1.146483 1.096257 -1.757111 13 1 0 -0.380910 2.551772 -1.040053 14 16 0 -1.853028 0.000217 0.447349 15 8 0 -3.102523 -0.000350 -0.210903 16 8 0 -1.378126 0.000701 1.773790 17 6 0 -0.334855 -1.475995 -1.148369 18 1 0 -1.146677 -1.096893 -1.756499 19 1 0 -0.381146 -2.552147 -1.038887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347463 0.000000 3 C 2.466829 1.471152 0.000000 4 C 2.872253 2.524223 1.485806 0.000000 5 C 2.437425 2.831732 2.524219 1.471152 0.000000 6 C 1.456840 2.437423 2.872250 2.466830 1.347463 7 H 1.089469 2.134288 3.468375 3.960300 3.394087 8 H 2.130294 1.090462 2.187071 3.497217 3.922047 9 H 3.440959 3.922046 3.497213 2.187072 1.090462 10 H 2.184040 3.394084 3.960297 3.468376 2.134288 11 C 4.219599 3.783044 2.490867 1.348695 2.439956 12 H 4.947458 4.260710 2.817074 2.162724 3.455924 13 H 4.865640 4.655633 3.485097 2.135995 2.687367 14 S 4.804777 4.002356 2.887184 2.887157 4.002224 15 O 6.077117 5.156733 3.900567 3.900732 5.156899 16 O 4.538044 3.982798 3.301342 3.301209 3.982450 17 C 3.674912 2.439945 1.348695 2.490873 3.783038 18 H 4.613291 3.455918 2.162736 2.817107 4.260746 19 H 4.029718 2.687349 2.135994 3.485099 4.655613 6 7 8 9 10 6 C 0.000000 7 H 2.184041 0.000000 8 H 3.440957 2.492580 0.000000 9 H 2.130294 4.305876 5.012248 0.000000 10 H 1.089469 2.459496 4.305873 2.492579 0.000000 11 C 3.674922 5.306842 4.661942 2.634337 4.572001 12 H 4.613282 6.032004 4.972440 3.705790 5.566975 13 H 4.029742 5.924255 5.607180 2.420389 4.748016 14 S 4.804704 5.763135 4.487860 4.487634 5.763012 15 O 6.077177 7.056213 5.538258 5.538517 7.056284 16 O 4.537862 5.362308 4.470547 4.469970 5.362016 17 C 4.219589 4.571991 2.634324 4.661937 5.306831 18 H 4.947486 5.566978 3.705761 4.972486 6.032037 19 H 4.865612 4.747990 2.420373 5.607159 5.924222 11 12 13 14 15 11 C 0.000000 12 H 1.082863 0.000000 13 H 1.082696 1.794101 0.000000 14 S 2.651526 2.561279 3.299989 0.000000 15 O 3.274050 2.723857 3.822040 1.412279 0.000000 16 O 3.436152 3.704209 3.926845 1.408892 2.629173 17 C 2.951566 2.765101 4.029486 2.651483 3.273584 18 H 2.765115 2.193150 3.796374 2.561158 2.723345 19 H 4.029493 3.796371 5.103919 3.299984 3.821402 16 17 18 19 16 O 0.000000 17 C 3.436286 0.000000 18 H 3.704218 1.082865 0.000000 19 H 3.927105 1.082697 1.794093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8592900 0.6779486 0.6406262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5961480023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000437 0.000000 -0.000606 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.398450538404E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.17D-07 Max=7.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.13D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042809 -0.000013284 0.000446975 2 6 0.000253990 0.000018408 0.000024994 3 6 0.000461427 -0.000114911 -0.000812906 4 6 0.000461052 0.000113725 -0.000812600 5 6 0.000253746 -0.000018479 0.000023889 6 6 0.000042929 0.000013993 0.000445897 7 1 -0.000018519 0.000001668 0.000080756 8 1 0.000012881 0.000002307 0.000027125 9 1 0.000012852 -0.000002305 0.000026915 10 1 -0.000018473 -0.000001550 0.000080545 11 6 0.002740988 0.000791148 -0.004208918 12 1 0.000124233 0.000012677 -0.000122067 13 1 0.000409518 0.000046103 -0.000671946 14 16 -0.006414553 0.000002665 0.007712344 15 8 -0.000777330 0.000000926 0.000142722 16 8 -0.000863139 0.000000203 0.002620985 17 6 0.002741701 -0.000794059 -0.004210391 18 1 0.000124285 -0.000012769 -0.000122093 19 1 0.000409604 -0.000046466 -0.000672228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712344 RMS 0.001697369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.005328824 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.44335 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896249 -0.728535 0.436541 2 6 0 1.855159 -1.415884 -0.072239 3 6 0 0.699263 -0.743392 -0.686468 4 6 0 0.699319 0.743077 -0.686758 5 6 0 1.855189 1.415717 -0.072642 6 6 0 2.896249 0.728488 0.436364 7 1 0 3.760846 -1.229683 0.870380 8 1 0 1.834821 -2.506134 -0.064124 9 1 0 1.834859 2.505969 -0.064800 10 1 0 3.760824 1.229740 0.870128 11 6 0 -0.325118 1.477896 -1.163923 12 1 0 -1.141846 1.095557 -1.762960 13 1 0 -0.364638 2.555420 -1.067424 14 16 0 -1.861344 0.000220 0.457483 15 8 0 -3.104637 -0.000348 -0.210330 16 8 0 -1.380746 0.000702 1.780865 17 6 0 -0.325280 -1.478330 -1.163221 18 1 0 -1.142039 -1.096197 -1.762351 19 1 0 -0.364870 -2.555812 -1.066269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347285 0.000000 3 C 2.467411 1.471604 0.000000 4 C 2.872968 2.524819 1.486469 0.000000 5 C 2.437394 2.831601 2.524816 1.471604 0.000000 6 C 1.457023 2.437392 2.872965 2.467412 1.347285 7 H 1.089446 2.134208 3.468940 3.960986 3.393959 8 H 2.130059 1.090470 2.187251 3.497772 3.921913 9 H 3.440917 3.921912 3.497769 2.187252 1.090470 10 H 2.184108 3.393956 3.960983 3.468940 2.134208 11 C 4.219838 3.784091 2.492276 1.348005 2.438955 12 H 4.946851 4.260037 2.816070 2.161560 3.455705 13 H 4.866175 4.657161 3.487001 2.135767 2.686289 14 S 4.813129 4.012274 2.901429 2.901399 4.012141 15 O 6.079419 5.159688 3.904930 3.905092 5.159852 16 O 4.542211 3.988958 3.311774 3.311640 3.988613 17 C 3.674191 2.438945 1.348005 2.492282 3.784087 18 H 4.612816 3.455701 2.161571 2.816102 4.260071 19 H 4.028930 2.686272 2.135766 3.487003 4.657144 6 7 8 9 10 6 C 0.000000 7 H 2.184108 0.000000 8 H 3.440915 2.492427 0.000000 9 H 2.130060 4.305703 5.012103 0.000000 10 H 1.089446 2.459423 4.305701 2.492427 0.000000 11 C 3.674199 5.307021 4.663410 2.632585 4.570981 12 H 4.612806 6.031385 4.971798 3.705911 5.566626 13 H 4.028951 5.924669 5.609239 2.417744 4.746680 14 S 4.813056 5.769936 4.496167 4.495939 5.769814 15 O 6.079478 7.057907 5.540631 5.540886 7.057978 16 O 4.542031 5.364587 4.475275 4.474702 5.364300 17 C 4.219830 4.570972 2.632572 4.663407 5.307013 18 H 4.946877 5.566630 3.705886 4.971840 6.031417 19 H 4.866151 4.746658 2.417727 5.609222 5.924642 11 12 13 14 15 11 C 0.000000 12 H 1.082624 0.000000 13 H 1.082558 1.794164 0.000000 14 S 2.678147 2.578334 3.330843 0.000000 15 O 3.289418 2.732072 3.843716 1.411295 0.000000 16 O 3.459513 3.716784 3.958764 1.407948 2.633754 17 C 2.956226 2.766109 4.035079 2.678112 3.288960 18 H 2.766123 2.191755 3.797577 2.578215 2.731564 19 H 4.035086 3.797574 5.111232 3.330848 3.843091 16 17 18 19 16 O 0.000000 17 C 3.459651 0.000000 18 H 3.716793 1.082625 0.000000 19 H 3.959032 1.082559 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8460623 0.6751496 0.6393606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2857576082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000431 0.000000 -0.000618 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470422662119E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023754 -0.000009301 0.000465699 2 6 0.000255061 0.000014777 -0.000010864 3 6 0.000535720 -0.000088773 -0.000870205 4 6 0.000535372 0.000087629 -0.000869921 5 6 0.000254836 -0.000014863 -0.000011834 6 6 0.000023867 0.000009955 0.000464729 7 1 -0.000021783 0.000001409 0.000084500 8 1 0.000012588 0.000002139 0.000021251 9 1 0.000012561 -0.000002137 0.000021063 10 1 -0.000021738 -0.000001300 0.000084305 11 6 0.002469434 0.000516173 -0.003877326 12 1 0.000128354 -0.000007575 -0.000143588 13 1 0.000351453 0.000020065 -0.000599108 14 16 -0.005741665 0.000002555 0.007042799 15 8 -0.000727832 0.000000824 0.000289761 16 8 -0.001040004 0.000000138 0.002530399 17 6 0.002470085 -0.000518806 -0.003878679 18 1 0.000128400 0.000007472 -0.000143617 19 1 0.000351536 -0.000020382 -0.000599363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007042799 RMS 0.001551477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 33 Maximum DWI gradient std dev = 0.004991838 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68767 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896270 -0.728610 0.438430 2 6 0 1.856243 -1.415837 -0.072323 3 6 0 0.701570 -0.743650 -0.690035 4 6 0 0.701625 0.743330 -0.690325 5 6 0 1.856273 1.415668 -0.072730 6 6 0 2.896271 0.728565 0.438249 7 1 0 3.759771 -1.229649 0.874518 8 1 0 1.835450 -2.506071 -0.063258 9 1 0 1.835486 2.505905 -0.063942 10 1 0 3.759751 1.229710 0.874257 11 6 0 -0.315730 1.479461 -1.178857 12 1 0 -1.136430 1.094066 -1.770088 13 1 0 -0.349453 2.558021 -1.094057 14 16 0 -1.869450 0.000224 0.467579 15 8 0 -3.106808 -0.000345 -0.209285 16 8 0 -1.384118 0.000702 1.788326 17 6 0 -0.315890 -1.479904 -1.178161 18 1 0 -1.136622 -1.094711 -1.769480 19 1 0 -0.349682 -2.558428 -1.092912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347147 0.000000 3 C 2.467867 1.471962 0.000000 4 C 2.873528 2.525287 1.486980 0.000000 5 C 2.437378 2.831505 2.525284 1.471963 0.000000 6 C 1.457176 2.437376 2.873526 2.467867 1.347147 7 H 1.089425 2.134149 3.469382 3.961520 3.393860 8 H 2.129882 1.090471 2.187387 3.498197 3.921806 9 H 3.440891 3.921806 3.498195 2.187388 1.090470 10 H 2.184161 3.393858 3.961518 3.469383 2.134149 11 C 4.219969 3.784789 2.493204 1.347428 2.438275 12 H 4.945945 4.258886 2.814597 2.160405 3.455535 13 H 4.866742 4.658388 3.488397 2.135618 2.685760 14 S 4.821218 4.022127 2.916087 2.916055 4.021993 15 O 6.081682 5.162775 3.909906 3.910066 5.162937 16 O 4.547069 3.996065 3.323617 3.323482 3.995721 17 C 3.673660 2.438266 1.347428 2.493209 3.784786 18 H 4.612278 3.455532 2.160415 2.814626 4.258918 19 H 4.028579 2.685744 2.135617 3.488399 4.658374 6 7 8 9 10 6 C 0.000000 7 H 2.184162 0.000000 8 H 3.440890 2.492326 0.000000 9 H 2.129882 4.305571 5.011977 0.000000 10 H 1.089425 2.459358 4.305569 2.492326 0.000000 11 C 3.673667 5.307102 4.664397 2.631417 4.570251 12 H 4.612268 6.030454 4.970546 3.706279 5.566286 13 H 4.028597 5.925154 5.610826 2.416156 4.745969 14 S 4.821145 5.776358 4.504396 4.504165 5.776237 15 O 6.081741 7.059442 5.543094 5.543346 7.059513 16 O 4.546891 5.367346 4.480836 4.480266 5.367063 17 C 4.219964 4.570244 2.631404 4.664395 5.307096 18 H 4.945971 5.566291 3.706257 4.970585 6.030484 19 H 4.866723 4.745950 2.416139 5.610812 5.925131 11 12 13 14 15 11 C 0.000000 12 H 1.082419 0.000000 13 H 1.082414 1.794300 0.000000 14 S 2.704245 2.596336 3.360271 0.000000 15 O 3.304544 2.741575 3.864074 1.410390 0.000000 16 O 3.483153 3.730831 3.989805 1.407096 2.637823 17 C 2.959365 2.765680 4.038940 2.704217 3.304095 18 H 2.765693 2.188777 3.797141 2.596219 2.741073 19 H 4.038946 3.797138 5.116449 3.360287 3.863461 16 17 18 19 16 O 0.000000 17 C 3.483296 0.000000 18 H 3.730840 1.082420 0.000000 19 H 3.990080 1.082415 1.794293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330513 0.6722738 0.6381191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9762270068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536094809019E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.49D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001145 -0.000007088 0.000481716 2 6 0.000257494 0.000008707 -0.000049288 3 6 0.000595934 -0.000068478 -0.000918507 4 6 0.000595621 0.000067394 -0.000918253 5 6 0.000257281 -0.000008814 -0.000050146 6 6 0.000001241 0.000007682 0.000480846 7 1 -0.000025228 0.000001350 0.000087831 8 1 0.000012978 0.000001703 0.000014666 9 1 0.000012953 -0.000001704 0.000014500 10 1 -0.000025188 -0.000001248 0.000087658 11 6 0.002209370 0.000292917 -0.003540268 12 1 0.000128843 -0.000024175 -0.000157045 13 1 0.000297110 0.000000965 -0.000527581 14 16 -0.005079110 0.000002434 0.006371926 15 8 -0.000682349 0.000000731 0.000419221 16 8 -0.001194142 0.000000074 0.002429102 17 6 0.002209973 -0.000295280 -0.003541492 18 1 0.000128885 0.000024067 -0.000157082 19 1 0.000297186 -0.000001239 -0.000527803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006371926 RMS 0.001409381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004627998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93199 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896196 -0.728675 0.440574 2 6 0 1.857438 -1.415816 -0.072595 3 6 0 0.704345 -0.743846 -0.694144 4 6 0 0.704398 0.743523 -0.694433 5 6 0 1.857467 1.415648 -0.073006 6 6 0 2.896197 0.728632 0.440390 7 1 0 3.758423 -1.229613 0.879240 8 1 0 1.836181 -2.506029 -0.062666 9 1 0 1.836216 2.505863 -0.063359 10 1 0 3.758405 1.229679 0.878971 11 6 0 -0.306539 1.480332 -1.193809 12 1 0 -1.130332 1.091824 -1.778350 13 1 0 -0.335409 2.559678 -1.119776 14 16 0 -1.877294 0.000228 0.477591 15 8 0 -3.109049 -0.000343 -0.207738 16 8 0 -1.388296 0.000702 1.796180 17 6 0 -0.306696 -1.480786 -1.193118 18 1 0 -1.130522 -1.092474 -1.777745 19 1 0 -0.335634 -2.560100 -1.118641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347043 0.000000 3 C 2.468203 1.472240 0.000000 4 C 2.873949 2.525654 1.487369 0.000000 5 C 2.437384 2.831464 2.525652 1.472240 0.000000 6 C 1.457307 2.437382 2.873948 2.468203 1.347043 7 H 1.089405 2.134106 3.469712 3.961916 3.393790 8 H 2.129758 1.090465 2.187488 3.498521 3.921748 9 H 3.440892 3.921747 3.498519 2.187489 1.090465 10 H 2.184204 3.393788 3.961915 3.469712 2.134106 11 C 4.220003 3.785180 2.493696 1.346944 2.437889 12 H 4.944772 4.257303 2.812690 2.159265 3.455431 13 H 4.867363 4.659369 3.489344 2.135541 2.685747 14 S 4.828962 4.031886 2.931121 2.931085 4.031750 15 O 6.083892 5.166025 3.915528 3.915684 5.166184 16 O 4.552640 4.004202 3.336946 3.336810 4.003861 17 C 3.673300 2.437881 1.346944 2.493701 3.785178 18 H 4.611696 3.455429 2.159275 2.812717 4.257333 19 H 4.028647 2.685733 2.135540 3.489347 4.659358 6 7 8 9 10 6 C 0.000000 7 H 2.184204 0.000000 8 H 3.440891 2.492276 0.000000 9 H 2.129759 4.305480 5.011892 0.000000 10 H 1.089405 2.459292 4.305478 2.492276 0.000000 11 C 3.673306 5.307094 4.664955 2.630784 4.569793 12 H 4.611686 6.029244 4.968734 3.706900 5.565977 13 H 4.028662 5.925728 5.612011 2.415547 4.745860 14 S 4.828889 5.782313 4.512549 4.512315 5.782193 15 O 6.083950 7.060793 5.545701 5.545949 7.060864 16 O 4.552464 5.370584 4.487344 4.486779 5.370306 17 C 4.220000 4.569786 2.630773 4.664954 5.307091 18 H 4.944796 5.565982 3.706880 4.968770 6.029273 19 H 4.867347 4.745843 2.415530 5.611999 5.925709 11 12 13 14 15 11 C 0.000000 12 H 1.082249 0.000000 13 H 1.082267 1.794496 0.000000 14 S 2.729754 2.615111 3.388182 0.000000 15 O 3.319457 2.752267 3.883117 1.409573 0.000000 16 O 3.507069 3.746246 4.019916 1.406341 2.641340 17 C 2.961118 2.763910 4.041231 2.729734 3.319016 18 H 2.763921 2.184298 3.795173 2.614996 2.751770 19 H 4.041236 3.795170 5.119778 3.388208 3.882516 16 17 18 19 16 O 0.000000 17 C 3.507216 0.000000 18 H 3.746254 1.082250 0.000000 19 H 4.020197 1.082268 1.794489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8202376 0.6693315 0.6368988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6673198302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000406 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595805744871E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023638 -0.000006073 0.000494527 2 6 0.000260840 0.000002403 -0.000089694 3 6 0.000639887 -0.000052913 -0.000954462 4 6 0.000639604 0.000051892 -0.000954244 5 6 0.000260643 -0.000002527 -0.000090457 6 6 -0.000023562 0.000006609 0.000493759 7 1 -0.000028761 0.000001417 0.000090550 8 1 0.000014027 0.000001169 0.000007426 9 1 0.000014005 -0.000001173 0.000007279 10 1 -0.000028726 -0.000001323 0.000090399 11 6 0.001967892 0.000123511 -0.003208888 12 1 0.000126310 -0.000036113 -0.000163384 13 1 0.000248729 -0.000011766 -0.000460191 14 16 -0.004447723 0.000002309 0.005722403 15 8 -0.000641056 0.000000645 0.000527814 16 8 -0.001322067 0.000000012 0.002320947 17 6 0.001968449 -0.000125616 -0.003209976 18 1 0.000126349 0.000036004 -0.000163426 19 1 0.000248798 0.000011531 -0.000460383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722403 RMS 0.001275087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.004240706 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.17631 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895999 -0.728732 0.442994 2 6 0 1.858760 -1.415827 -0.073100 3 6 0 0.707574 -0.743994 -0.698811 4 6 0 0.707626 0.743666 -0.699099 5 6 0 1.858788 1.415657 -0.073514 6 6 0 2.896001 0.728692 0.442806 7 1 0 3.756763 -1.229574 0.884593 8 1 0 1.837064 -2.506014 -0.062444 9 1 0 1.837098 2.505847 -0.063145 10 1 0 3.756746 1.229645 0.884315 11 6 0 -0.297549 1.480611 -1.208701 12 1 0 -1.123661 1.088943 -1.787576 13 1 0 -0.322485 2.560532 -1.144445 14 16 0 -1.884826 0.000232 0.487471 15 8 0 -3.111367 -0.000341 -0.205676 16 8 0 -1.393316 0.000702 1.804425 17 6 0 -0.297704 -1.481075 -1.208015 18 1 0 -1.123849 -1.089598 -1.786974 19 1 0 -0.322707 -2.560968 -1.143320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468432 1.472448 0.000000 4 C 2.874249 2.525944 1.487660 0.000000 5 C 2.437415 2.831484 2.525943 1.472448 0.000000 6 C 1.457423 2.437414 2.874249 2.468432 1.346967 7 H 1.089388 2.134076 3.469944 3.962195 3.393748 8 H 2.129682 1.090455 2.187561 3.498768 3.921747 9 H 3.440923 3.921746 3.498766 2.187562 1.090455 10 H 2.184236 3.393746 3.962195 3.469943 2.134076 11 C 4.219958 3.785315 2.493819 1.346536 2.437757 12 H 4.943384 4.255365 2.810425 2.158149 3.455395 13 H 4.868045 4.660154 3.489914 2.135524 2.686184 14 S 4.836286 4.041522 2.946469 2.946430 4.041384 15 O 6.086031 5.169462 3.921800 3.921954 5.169619 16 O 4.558925 4.013434 3.351791 3.351654 4.013096 17 C 3.673090 2.437750 1.346536 2.493823 3.785314 18 H 4.611091 3.455394 2.158159 2.810450 4.255393 19 H 4.029088 2.686171 2.135523 3.489917 4.660145 6 7 8 9 10 6 C 0.000000 7 H 2.184237 0.000000 8 H 3.440922 2.492272 0.000000 9 H 2.129682 4.305426 5.011861 0.000000 10 H 1.089388 2.459219 4.305424 2.492272 0.000000 11 C 3.673094 5.307017 4.665154 2.630613 4.569574 12 H 4.611081 6.027814 4.966456 3.707745 5.565713 13 H 4.029101 5.926395 5.612866 2.415781 4.746288 14 S 4.836213 5.787716 4.520636 4.520399 5.787597 15 O 6.086090 7.061934 5.548503 5.548748 7.062005 16 O 4.558752 5.374289 4.494907 4.494346 5.374015 17 C 4.219956 4.569569 2.630602 4.665153 5.307015 18 H 4.943408 5.565719 3.707727 4.966489 6.027842 19 H 4.868032 4.746273 2.415765 5.612856 5.926380 11 12 13 14 15 11 C 0.000000 12 H 1.082110 0.000000 13 H 1.082117 1.794735 0.000000 14 S 2.754627 2.634483 3.414556 0.000000 15 O 3.334194 2.764041 3.900925 1.408849 0.000000 16 O 3.531256 3.762905 4.049104 1.405685 2.644278 17 C 2.961686 2.760994 4.042182 2.754614 3.333760 18 H 2.761005 2.178541 3.791895 2.634371 2.763550 19 H 4.042186 3.791891 5.121500 3.414592 3.900335 16 17 18 19 16 O 0.000000 17 C 3.531405 0.000000 18 H 3.762913 1.082111 0.000000 19 H 4.049390 1.082118 1.794728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8075984 0.6663352 0.6356956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3587578176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650007885127E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049122 -0.000005838 0.000503310 2 6 0.000264456 -0.000002601 -0.000130571 3 6 0.000666915 -0.000041068 -0.000976110 4 6 0.000666661 0.000040115 -0.000975933 5 6 0.000264276 0.000002463 -0.000131247 6 6 -0.000049064 0.000006319 0.000502639 7 1 -0.000032246 0.000001551 0.000092426 8 1 0.000015618 0.000000665 -0.000000228 9 1 0.000015598 -0.000000671 -0.000000357 10 1 -0.000032215 -0.000001463 0.000092294 11 6 0.001749240 0.000005099 -0.002891695 12 1 0.000121492 -0.000043124 -0.000163859 13 1 0.000207446 -0.000019156 -0.000398699 14 16 -0.003862461 0.000002186 0.005111032 15 8 -0.000603364 0.000000564 0.000613775 16 8 -0.001422020 -0.000000044 0.002208634 17 6 0.001749750 -0.000006967 -0.002892646 18 1 0.000121527 0.000043019 -0.000163903 19 1 0.000207510 0.000018953 -0.000398861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111032 RMS 0.001151103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003849959 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.42063 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895658 -0.728783 0.445699 2 6 0 1.860222 -1.415866 -0.073879 3 6 0 0.711227 -0.744105 -0.704033 4 6 0 0.711278 0.743771 -0.704320 5 6 0 1.860250 1.415696 -0.074296 6 6 0 2.895660 0.728745 0.445508 7 1 0 3.754756 -1.229531 0.890599 8 1 0 1.838149 -2.506027 -0.062691 9 1 0 1.838182 2.505860 -0.063399 10 1 0 3.754741 1.229607 0.890313 11 6 0 -0.288759 1.480421 -1.223459 12 1 0 -1.116534 1.085588 -1.797581 13 1 0 -0.310597 2.560746 -1.167974 14 16 0 -1.892008 0.000237 0.497176 15 8 0 -3.113768 -0.000339 -0.203102 16 8 0 -1.399193 0.000702 1.813050 17 6 0 -0.288911 -1.480893 -1.222778 18 1 0 -1.116720 -1.086249 -1.796981 19 1 0 -0.310815 -2.561195 -1.166857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346912 0.000000 3 C 2.468574 1.472599 0.000000 4 C 2.874452 2.526176 1.487876 0.000000 5 C 2.437469 2.831563 2.526175 1.472600 0.000000 6 C 1.457528 2.437468 2.874452 2.468573 1.346912 7 H 1.089374 2.134056 3.470095 3.962379 3.393730 8 H 2.129643 1.090441 2.187611 3.498959 3.921802 9 H 3.440980 3.921802 3.498958 2.187612 1.090441 10 H 2.184261 3.393728 3.962380 3.470095 2.134056 11 C 4.219855 3.785252 2.493649 1.346191 2.437827 12 H 4.941854 4.253175 2.807905 2.157070 3.455419 13 H 4.868778 4.660788 3.490186 2.135555 2.686976 14 S 4.843126 4.051011 2.962057 2.962015 4.050870 15 O 6.088084 5.173103 3.928703 3.928854 5.173258 16 O 4.565911 4.023799 3.368133 3.367995 4.023463 17 C 3.673004 2.437821 1.346190 2.493654 3.785252 18 H 4.610485 3.455419 2.157079 2.807928 4.253201 19 H 4.029831 2.686965 2.135555 3.490189 4.660781 6 7 8 9 10 6 C 0.000000 7 H 2.184261 0.000000 8 H 3.440980 2.492305 0.000000 9 H 2.129644 4.305405 5.011886 0.000000 10 H 1.089374 2.459138 4.305403 2.492306 0.000000 11 C 3.673008 5.306891 4.665070 2.630806 4.569554 12 H 4.610475 6.026238 4.963838 3.708760 5.565503 13 H 4.029842 5.927142 5.613461 2.416680 4.747151 14 S 4.843053 5.792500 4.528673 4.528433 5.792381 15 O 6.088142 7.062840 5.551547 5.551788 7.062912 16 O 4.565740 5.378437 4.503607 4.503052 5.378167 17 C 4.219854 4.569550 2.630795 4.665070 5.306890 18 H 4.941877 5.565510 3.708744 4.963869 6.026265 19 H 4.868768 4.747138 2.416666 5.613453 5.927130 11 12 13 14 15 11 C 0.000000 12 H 1.081998 0.000000 13 H 1.081969 1.795002 0.000000 14 S 2.778838 2.654290 3.439447 0.000000 15 O 3.348799 2.776786 3.917640 1.408221 0.000000 16 O 3.555703 3.780678 4.077422 1.405131 2.646627 17 C 2.961314 2.757205 4.042069 2.778832 3.348372 18 H 2.757216 2.171836 3.787618 2.654181 2.776301 19 H 4.042073 3.787614 5.121941 3.439493 3.917060 16 17 18 19 16 O 0.000000 17 C 3.555855 0.000000 18 H 3.780685 1.081999 0.000000 19 H 4.077712 1.081970 1.794995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951100 0.6632992 0.6345051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0502580193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000375 0.000000 -0.000604 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.699203600237E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.48D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073828 -0.000006096 0.000507103 2 6 0.000267612 -0.000005542 -0.000169700 3 6 0.000677925 -0.000032078 -0.000982965 4 6 0.000677700 0.000031192 -0.000982823 5 6 0.000267451 0.000005391 -0.000170303 6 6 -0.000073788 0.000006528 0.000506520 7 1 -0.000035516 0.000001709 0.000093241 8 1 0.000017552 0.000000271 -0.000007890 9 1 0.000017535 -0.000000280 -0.000008004 10 1 -0.000035490 -0.000001628 0.000093128 11 6 0.001555183 -0.000069077 -0.002594809 12 1 0.000115091 -0.000045633 -0.000159909 13 1 0.000173430 -0.000022419 -0.000343963 14 16 -0.003333035 0.000002071 0.004549256 15 8 -0.000568275 0.000000487 0.000676668 16 8 -0.001493801 -0.000000098 0.002094123 17 6 0.001555642 0.000067427 -0.002595620 18 1 0.000115125 0.000045531 -0.000159954 19 1 0.000173487 0.000022245 -0.000344098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004549256 RMS 0.001038722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.003479262 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.66495 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895153 -0.728829 0.448687 2 6 0 1.861832 -1.415929 -0.074963 3 6 0 0.715260 -0.744186 -0.709785 4 6 0 0.715309 0.743848 -0.710071 5 6 0 1.861859 1.415758 -0.075384 6 6 0 2.895155 0.728793 0.448493 7 1 0 3.752382 -1.229484 0.897253 8 1 0 1.839479 -2.506064 -0.063487 9 1 0 1.839510 2.505897 -0.064203 10 1 0 3.752368 1.229566 0.896960 11 6 0 -0.280157 1.479892 -1.238018 12 1 0 -1.109064 1.081953 -1.808179 13 1 0 -0.299612 2.560490 -1.190316 14 16 0 -1.898815 0.000241 0.506676 15 8 0 -3.116249 -0.000337 -0.200036 16 8 0 -1.405918 0.000701 1.822034 17 6 0 -0.280306 -1.480374 -1.237341 18 1 0 -1.109249 -1.082621 -1.807582 19 1 0 -0.299826 -2.560952 -1.189207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346874 0.000000 3 C 2.468649 1.472707 0.000000 4 C 2.874582 2.526364 1.488035 0.000000 5 C 2.437540 2.831687 2.526363 1.472707 0.000000 6 C 1.457622 2.437539 2.874582 2.468649 1.346874 7 H 1.089362 2.134044 3.470187 3.962493 3.393731 8 H 2.129633 1.090425 2.187644 3.499109 3.921904 9 H 3.441059 3.921904 3.499108 2.187644 1.090425 10 H 2.184279 3.393730 3.962493 3.470187 2.134045 11 C 4.219717 3.785048 2.493272 1.345897 2.438044 12 H 4.940257 4.250845 2.805248 2.156037 3.455487 13 H 4.869545 4.661304 3.490238 2.135623 2.688018 14 S 4.849436 4.060333 2.977807 2.977762 4.060190 15 O 6.090033 5.176953 3.936193 3.936342 5.177106 16 O 4.573567 4.035299 3.385907 3.385769 4.034966 17 C 3.673017 2.438038 1.345897 2.493276 3.785048 18 H 4.609898 3.455487 2.156045 2.805269 4.250869 19 H 4.030790 2.688008 2.135623 3.490240 4.661299 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441058 2.492364 0.000000 9 H 2.129634 4.305409 5.011961 0.000000 10 H 1.089362 2.459050 4.305408 2.492364 0.000000 11 C 3.673019 5.306738 4.664786 2.631257 4.569688 12 H 4.609888 6.024597 4.961021 3.709873 5.565347 13 H 4.030799 5.927943 5.613860 2.418047 4.748328 14 S 4.849363 5.796620 4.536683 4.536440 5.796501 15 O 6.090091 7.063494 5.554868 5.555107 7.063566 16 O 4.573398 5.382996 4.513499 4.512948 5.382731 17 C 4.219717 4.569684 2.631248 4.664785 5.306738 18 H 4.940279 5.565354 3.709860 4.961049 6.024623 19 H 4.869538 4.748318 2.418034 5.613854 5.927934 11 12 13 14 15 11 C 0.000000 12 H 1.081909 0.000000 13 H 1.081826 1.795283 0.000000 14 S 2.802388 2.674390 3.462962 0.000000 15 O 3.363318 2.790389 3.933439 1.407690 0.000000 16 O 3.580400 3.799431 4.104959 1.404675 2.648396 17 C 2.960265 2.752856 4.041183 2.802389 3.362898 18 H 2.752866 2.164574 3.782696 2.674284 2.789909 19 H 4.041187 3.782691 5.121443 3.463018 3.932868 16 17 18 19 16 O 0.000000 17 C 3.580553 0.000000 18 H 3.799436 1.081910 0.000000 19 H 4.105251 1.081826 1.795277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7827507 0.6602376 0.6333222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7415899205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743901169398E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.26D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096393 -0.000006683 0.000505037 2 6 0.000269603 -0.000006322 -0.000204635 3 6 0.000675050 -0.000025231 -0.000975789 4 6 0.000674855 0.000024415 -0.000975682 5 6 0.000269461 0.000006164 -0.000205169 6 6 -0.000096367 0.000007069 0.000504534 7 1 -0.000038401 0.000001868 0.000092848 8 1 0.000019584 0.000000032 -0.000015069 9 1 0.000019569 -0.000000044 -0.000015168 10 1 -0.000038379 -0.000001793 0.000092752 11 6 0.001385481 -0.000108176 -0.002322196 12 1 0.000107757 -0.000044549 -0.000152974 13 1 0.000146125 -0.000022767 -0.000296172 14 16 -0.002864605 0.000001965 0.004043748 15 8 -0.000534659 0.000000411 0.000717186 16 8 -0.001538531 -0.000000145 0.001978920 17 6 0.001385890 0.000106717 -0.002322874 18 1 0.000107786 0.000044452 -0.000153015 19 1 0.000146175 0.000022616 -0.000296281 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043748 RMS 0.000938286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003153665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.90928 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894477 -0.728870 0.451943 2 6 0 1.863591 -1.416006 -0.076371 3 6 0 0.719620 -0.744247 -0.716024 4 6 0 0.719668 0.743904 -0.716309 5 6 0 1.863616 1.415835 -0.076795 6 6 0 2.894479 0.728837 0.451745 7 1 0 3.749636 -1.229437 0.904519 8 1 0 1.841084 -2.506122 -0.064884 9 1 0 1.841113 2.505953 -0.065607 10 1 0 3.749622 1.229524 0.904219 11 6 0 -0.271727 1.479151 -1.252324 12 1 0 -1.101353 1.078233 -1.819207 13 1 0 -0.289377 2.559924 -1.211468 14 16 0 -1.905236 0.000246 0.515954 15 8 0 -3.118804 -0.000335 -0.196516 16 8 0 -1.413461 0.000701 1.831348 17 6 0 -0.271874 -1.479642 -1.251650 18 1 0 -1.101536 -1.078907 -1.818613 19 1 0 -0.289588 -2.560398 -1.210366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468681 1.472781 0.000000 4 C 2.874660 2.526518 1.488151 0.000000 5 C 2.437621 2.831841 2.526518 1.472782 0.000000 6 C 1.457707 2.437620 2.874660 2.468680 1.346848 7 H 1.089353 2.134038 3.470239 3.962557 3.393746 8 H 2.129642 1.090409 2.187663 3.499228 3.922040 9 H 3.441150 3.922039 3.499227 2.187663 1.090409 10 H 2.184292 3.393745 3.962558 3.470239 2.134038 11 C 4.219565 3.784757 2.492766 1.345646 2.438353 12 H 4.938664 4.248482 2.802568 2.155059 3.455578 13 H 4.870321 4.661731 3.490141 2.135716 2.689201 14 S 4.855199 4.069481 2.993644 2.993597 4.069335 15 O 6.091864 5.181005 3.944210 3.944356 5.181156 16 O 4.581852 4.047903 3.405009 3.404871 4.047573 17 C 3.673100 2.438348 1.345646 2.492770 3.784757 18 H 4.609346 3.455579 2.155067 2.802588 4.248505 19 H 4.031877 2.689192 2.135715 3.490143 4.661726 6 7 8 9 10 6 C 0.000000 7 H 2.184293 0.000000 8 H 3.441150 2.492436 0.000000 9 H 2.129642 4.305432 5.012076 0.000000 10 H 1.089353 2.458961 4.305431 2.492437 0.000000 11 C 3.673102 5.306578 4.664374 2.631865 4.569927 12 H 4.609336 6.022966 4.958143 3.711012 5.565240 13 H 4.031885 5.928767 5.614119 2.419690 4.749695 14 S 4.855125 5.800058 4.544685 4.544438 5.799939 15 O 6.091922 7.063882 5.558487 5.558723 7.063954 16 O 4.581685 5.387933 4.524591 4.524046 5.387672 17 C 4.219565 4.569924 2.631856 4.664374 5.306579 18 H 4.938685 5.565247 3.711000 4.958169 6.022990 19 H 4.870315 4.749687 2.419677 5.614114 5.928760 11 12 13 14 15 11 C 0.000000 12 H 1.081838 0.000000 13 H 1.081688 1.795567 0.000000 14 S 2.825300 2.694673 3.485246 0.000000 15 O 3.377789 2.804736 3.948507 1.407253 0.000000 16 O 3.605330 3.819037 4.131818 1.404316 2.649609 17 C 2.958793 2.748250 4.039803 2.825308 3.377376 18 H 2.748259 2.157139 3.777475 2.694570 2.804262 19 H 4.039806 3.777470 5.120321 3.485312 3.947946 16 17 18 19 16 O 0.000000 17 C 3.605484 0.000000 18 H 3.819040 1.081839 0.000000 19 H 4.132111 1.081689 1.795561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7705044 0.6571638 0.6321424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4326328562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784586767907E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.00D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115672 -0.000007483 0.000496575 2 6 0.000269830 -0.000005318 -0.000233222 3 6 0.000661096 -0.000019991 -0.000956223 4 6 0.000660925 0.000019241 -0.000956148 5 6 0.000269707 0.000005154 -0.000233692 6 6 -0.000115659 0.000007831 0.000496143 7 1 -0.000040742 0.000002014 0.000091191 8 1 0.000021466 -0.000000039 -0.000021293 9 1 0.000021454 0.000000025 -0.000021380 10 1 -0.000040724 -0.000001945 0.000091111 11 6 0.001238535 -0.000122055 -0.002075962 12 1 0.000100052 -0.000041022 -0.000144322 13 1 0.000124553 -0.000021263 -0.000255065 14 16 -0.002458535 0.000001871 0.003597118 15 8 -0.000501495 0.000000339 0.000736902 16 8 -0.001558357 -0.000000188 0.001864291 17 6 0.001238890 0.000120765 -0.002076512 18 1 0.000100078 0.000040931 -0.000144359 19 1 0.000124597 0.000021133 -0.000255153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597118 RMS 0.000849442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002899408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.15361 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893629 -0.728907 0.455436 2 6 0 1.865491 -1.416091 -0.078100 3 6 0 0.724254 -0.744292 -0.722693 4 6 0 0.724301 0.743944 -0.722978 5 6 0 1.865516 1.415918 -0.078528 6 6 0 2.893632 0.728876 0.455236 7 1 0 3.746527 -1.229391 0.912331 8 1 0 1.842975 -2.506194 -0.066894 9 1 0 1.843003 2.506024 -0.067624 10 1 0 3.746515 1.229483 0.912024 11 6 0 -0.263449 1.478307 -1.266343 12 1 0 -1.093481 1.074590 -1.830530 13 1 0 -0.279739 2.559181 -1.231464 14 16 0 -1.911282 0.000251 0.525007 15 8 0 -3.121417 -0.000334 -0.192600 16 8 0 -1.421770 0.000699 1.840957 17 6 0 -0.263594 -1.478806 -1.265673 18 1 0 -1.093662 -1.075271 -1.829939 19 1 0 -0.279947 -2.559666 -1.230369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472833 0.000000 4 C 2.874706 2.526645 1.488236 0.000000 5 C 2.437705 2.832009 2.526645 1.472833 0.000000 6 C 1.457783 2.437705 2.874707 2.468686 1.346830 7 H 1.089345 2.134035 3.470268 3.962593 3.393769 8 H 2.129660 1.090393 2.187672 3.499325 3.922194 9 H 3.441247 3.922193 3.499324 2.187672 1.090393 10 H 2.184303 3.393768 3.962594 3.470268 2.134036 11 C 4.219414 3.784421 2.492199 1.345430 2.438706 12 H 4.937134 4.246177 2.799963 2.154142 3.455673 13 H 4.871080 4.662086 3.489954 2.135823 2.690433 14 S 4.860420 4.078453 3.009509 3.009459 4.078305 15 O 6.093566 5.185242 3.952677 3.952821 5.185391 16 O 4.590716 4.061547 3.425308 3.425171 4.061221 17 C 3.673231 2.438702 1.345430 2.492202 3.784422 18 H 4.608839 3.455675 2.154149 2.799981 4.246198 19 H 4.033014 2.690426 2.135822 3.489957 4.662083 6 7 8 9 10 6 C 0.000000 7 H 2.184303 0.000000 8 H 3.441246 2.492512 0.000000 9 H 2.129660 4.305466 5.012217 0.000000 10 H 1.089345 2.458874 4.305465 2.492513 0.000000 11 C 3.673232 5.306426 4.663898 2.632541 4.570230 12 H 4.608829 6.021403 4.955320 3.712113 5.565173 13 H 4.033020 5.929583 5.614281 2.421443 4.751143 14 S 4.860345 5.802831 4.552697 4.552446 5.802711 15 O 6.093623 7.064001 5.562402 5.562635 7.064073 16 O 4.590551 5.393215 4.536846 4.536307 5.392958 17 C 4.219415 4.570228 2.632533 4.663898 5.306427 18 H 4.937153 5.565180 3.712102 4.955344 6.021425 19 H 4.871075 4.751135 2.421431 5.614277 5.929578 11 12 13 14 15 11 C 0.000000 12 H 1.081780 0.000000 13 H 1.081559 1.795847 0.000000 14 S 2.847619 2.715061 3.506458 0.000000 15 O 3.392238 2.819717 3.963015 1.406906 0.000000 16 O 3.630474 3.839379 4.158105 1.404047 2.650311 17 C 2.957113 2.743648 4.038164 2.847634 3.391831 18 H 2.743657 2.149861 3.772251 2.714962 2.819248 19 H 4.038167 3.772247 5.118847 3.506533 3.962461 16 17 18 19 16 O 0.000000 17 C 3.630628 0.000000 18 H 3.839381 1.081781 0.000000 19 H 4.158398 1.081560 1.795841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7583626 0.6540888 0.6309615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1234072937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821707903685E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.93D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130842 -0.000008416 0.000481666 2 6 0.000267869 -0.000003116 -0.000254018 3 6 0.000638993 -0.000015964 -0.000926373 4 6 0.000638850 0.000015277 -0.000926326 5 6 0.000267760 0.000002952 -0.000254432 6 6 -0.000130839 0.000008727 0.000481298 7 1 -0.000042415 0.000002143 0.000088318 8 1 0.000022993 0.000000044 -0.000026217 9 1 0.000022983 -0.000000060 -0.000026291 10 1 -0.000042400 -0.000002079 0.000088251 11 6 0.001111992 -0.000119806 -0.001856641 12 1 0.000092427 -0.000036160 -0.000134964 13 1 0.000107602 -0.000018778 -0.000220128 14 16 -0.002113191 0.000001789 0.003208682 15 8 -0.000468023 0.000000270 0.000738043 16 8 -0.001556142 -0.000000226 0.001751401 17 6 0.001112296 0.000118664 -0.001857077 18 1 0.000092450 0.000036076 -0.000134996 19 1 0.000107638 0.000018665 -0.000220195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208682 RMS 0.000771357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 4.39795 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892620 -0.728939 0.459124 2 6 0 1.867523 -1.416176 -0.080132 3 6 0 0.729109 -0.744326 -0.729729 4 6 0 0.729155 0.743973 -0.730014 5 6 0 1.867546 1.416002 -0.080563 6 6 0 2.892622 0.728911 0.458921 7 1 0 3.743086 -1.229348 0.920599 8 1 0 1.845145 -2.506273 -0.069484 9 1 0 1.845173 2.506101 -0.070221 10 1 0 3.743074 1.229445 0.920286 11 6 0 -0.255302 1.477440 -1.280061 12 1 0 -1.085503 1.071145 -1.842050 13 1 0 -0.270561 2.558365 -1.250372 14 16 0 -1.916978 0.000256 0.533847 15 8 0 -3.124067 -0.000332 -0.188354 16 8 0 -1.430780 0.000698 1.850823 17 6 0 -0.255445 -1.477948 -1.279395 18 1 0 -1.085683 -1.071833 -1.841462 19 1 0 -0.270766 -2.558861 -1.249281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346817 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874735 2.526751 1.488299 0.000000 5 C 2.437788 2.832178 2.526751 1.472869 0.000000 6 C 1.457850 2.437787 2.874736 2.468680 1.346817 7 H 1.089339 2.134035 3.470286 3.962612 3.393795 8 H 2.129682 1.090378 2.187673 3.499404 3.922354 9 H 3.441342 3.922353 3.499403 2.187674 1.090378 10 H 2.184310 3.393795 3.962613 3.470285 2.134035 11 C 4.219276 3.784076 2.491621 1.345244 2.439069 12 H 4.935704 4.243994 2.797501 2.153289 3.455758 13 H 4.871803 4.662385 3.489724 2.135936 2.691645 14 S 4.865135 4.087260 3.025360 3.025306 4.087109 15 O 6.095131 5.189633 3.961512 3.961654 5.189780 16 O 4.600107 4.076140 3.446655 3.446519 4.075818 17 C 3.673387 2.439065 1.345244 2.491624 3.784076 18 H 4.608380 3.455760 2.153295 2.797518 4.244013 19 H 4.034139 2.691638 2.135936 3.489727 4.662383 6 7 8 9 10 6 C 0.000000 7 H 2.184311 0.000000 8 H 3.441342 2.492585 0.000000 9 H 2.129682 4.305505 5.012374 0.000000 10 H 1.089339 2.458793 4.305504 2.492586 0.000000 11 C 3.673388 5.306290 4.663404 2.633220 4.570562 12 H 4.608370 6.019948 4.952636 3.713130 5.565134 13 H 4.034144 5.930366 5.614380 2.423184 4.752584 14 S 4.865060 5.804983 4.560730 4.560476 5.804863 15 O 6.095187 7.063854 5.566591 5.566822 7.063926 16 O 4.599945 5.398816 4.550183 4.549651 5.398563 17 C 4.219277 4.570560 2.633213 4.663405 5.306291 18 H 4.935722 5.565141 3.713121 4.952658 6.019969 19 H 4.871799 4.752578 2.423173 5.614376 5.930362 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081440 1.796117 0.000000 14 S 2.869408 2.735514 3.526761 0.000000 15 O 3.406677 2.835228 3.977097 1.406640 0.000000 16 O 3.655811 3.860361 4.183919 1.403857 2.650559 17 C 2.955388 2.739243 4.036445 2.869429 3.406275 18 H 2.739251 2.142978 3.767246 2.735419 2.834764 19 H 4.036448 3.767242 5.117225 3.526845 3.976551 16 17 18 19 16 O 0.000000 17 C 3.655964 0.000000 18 H 3.860360 1.081732 0.000000 19 H 4.184211 1.081441 1.796112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463235 0.6510211 0.6297759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8140594611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855664882243E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.04D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.38D-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 -0.000141436 -0.000009368 0.000460793 2 6 0.000263487 -0.000000329 -0.000266515 3 6 0.000611394 -0.000012874 -0.000888500 4 6 0.000611273 0.000012246 -0.000888475 5 6 0.000263394 0.000000166 -0.000266877 6 6 -0.000141440 0.000009650 0.000460478 7 1 -0.000043348 0.000002248 0.000084371 8 1 0.000024025 0.000000247 -0.000029664 9 1 0.000024016 -0.000000263 -0.000029729 10 1 -0.000043335 -0.000002190 0.000084316 11 6 0.001003270 -0.000108758 -0.001663512 12 1 0.000085209 -0.000030871 -0.000125616 13 1 0.000094224 -0.000015951 -0.000190715 14 16 -0.001824687 0.000001717 0.002875269 15 8 -0.000433856 0.000000204 0.000723251 16 8 -0.001535195 -0.000000260 0.001641377 17 6 0.001003521 0.000107744 -0.001663843 18 1 0.000085228 0.000030793 -0.000125642 19 1 0.000094255 0.000015851 -0.000190765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875269 RMS 0.000702923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002714717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 4.64230 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891468 -0.728968 0.462956 2 6 0 1.869667 -1.416257 -0.082432 3 6 0 0.734140 -0.744352 -0.737062 4 6 0 0.734185 0.743994 -0.737347 5 6 0 1.869690 1.416081 -0.082865 6 6 0 2.891470 0.728942 0.462751 7 1 0 3.739354 -1.229308 0.929215 8 1 0 1.847570 -2.506353 -0.072590 9 1 0 1.847597 2.506180 -0.073333 10 1 0 3.739343 1.229411 0.928897 11 6 0 -0.247263 1.476607 -1.293482 12 1 0 -1.077454 1.067970 -1.853704 13 1 0 -0.261730 2.557546 -1.268284 14 16 0 -1.922364 0.000261 0.542500 15 8 0 -3.126729 -0.000331 -0.183857 16 8 0 -1.440414 0.000696 1.860909 17 6 0 -0.247404 -1.477123 -1.292818 18 1 0 -1.077632 -1.068665 -1.853117 19 1 0 -0.261932 -2.558052 -1.267197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526840 1.488346 0.000000 5 C 2.437865 2.832337 2.526840 1.472895 0.000000 6 C 1.457910 2.437864 2.874756 2.468672 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393823 8 H 2.129702 1.090365 2.187670 3.499470 3.922510 9 H 3.441432 3.922510 3.499469 2.187670 1.090365 10 H 2.184317 3.393822 3.962626 3.470299 2.134036 11 C 4.219154 3.783741 2.491067 1.345082 2.439415 12 H 4.934393 4.241970 2.795223 2.152498 3.455822 13 H 4.872476 4.662640 3.489482 2.136050 2.692789 14 S 4.869403 4.095921 3.041175 3.041118 4.095767 15 O 6.096554 5.194141 3.970631 3.970771 5.194288 16 O 4.609977 4.091573 3.468896 3.468762 4.091254 17 C 3.673553 2.439412 1.345082 2.491069 3.783741 18 H 4.607965 3.455824 2.152504 2.795238 4.241988 19 H 4.035209 2.692784 2.136050 3.489484 4.662638 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441432 2.492650 0.000000 9 H 2.129703 4.305546 5.012534 0.000000 10 H 1.089334 2.458720 4.305545 2.492651 0.000000 11 C 3.673554 5.306173 4.662925 2.633861 4.570897 12 H 4.607956 6.018618 4.950143 3.714039 5.565111 13 H 4.035213 5.931100 5.614438 2.424831 4.753959 14 S 4.869326 5.806587 4.568792 4.568533 5.806465 15 O 6.096610 7.063456 5.571012 5.571241 7.063528 16 O 4.609817 5.404717 4.564489 4.563963 5.404468 17 C 4.219155 4.570895 2.633854 4.662926 5.306175 18 H 4.934410 5.565118 3.714031 4.950163 6.018638 19 H 4.872474 4.753954 2.424822 5.614435 5.931097 11 12 13 14 15 11 C 0.000000 12 H 1.081688 0.000000 13 H 1.081330 1.796373 0.000000 14 S 2.890743 2.756024 3.546315 0.000000 15 O 3.421102 2.851172 3.990856 1.406445 0.000000 16 O 3.681318 3.881902 4.209350 1.403737 2.650420 17 C 2.953730 2.735155 4.034769 2.890770 3.420705 18 H 2.735163 2.136636 3.762597 2.755932 2.850713 19 H 4.034771 3.762593 5.115598 3.546407 3.990316 16 17 18 19 16 O 0.000000 17 C 3.681470 0.000000 18 H 3.881899 1.081689 0.000000 19 H 4.209639 1.081330 1.796369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7343906 0.6479658 0.6285827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5048094071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886808453447E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147380 -0.000010259 0.000434882 2 6 0.000256692 0.000002544 -0.000271071 3 6 0.000580445 -0.000010527 -0.000844830 4 6 0.000580344 0.000009954 -0.000844822 5 6 0.000256609 -0.000002703 -0.000271386 6 6 -0.000147388 0.000010512 0.000434614 7 1 -0.000043519 0.000002328 0.000079554 8 1 0.000024504 0.000000518 -0.000031642 9 1 0.000024497 -0.000000535 -0.000031698 10 1 -0.000043509 -0.000002276 0.000079509 11 6 0.000909876 -0.000094131 -0.001494905 12 1 0.000078605 -0.000025771 -0.000116727 13 1 0.000083551 -0.000013198 -0.000166131 14 16 -0.001587601 0.000001654 0.002591989 15 8 -0.000398935 0.000000142 0.000695439 16 8 -0.001499063 -0.000000289 0.001535280 17 6 0.000910077 0.000093227 -0.001495141 18 1 0.000078620 0.000025698 -0.000116748 19 1 0.000083576 0.000013110 -0.000166167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591989 RMS 0.000642935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002808422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 4.88666 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890198 -0.728993 0.466877 2 6 0 1.871906 -1.416330 -0.084954 3 6 0 0.739305 -0.744373 -0.744626 4 6 0 0.739349 0.744010 -0.744910 5 6 0 1.871928 1.416153 -0.085390 6 6 0 2.890200 0.728969 0.466670 7 1 0 3.735385 -1.229273 0.938065 8 1 0 1.850212 -2.506432 -0.076119 9 1 0 1.850238 2.506258 -0.076868 10 1 0 3.735374 1.229381 0.937742 11 6 0 -0.239308 1.475838 -1.306625 12 1 0 -1.069344 1.065095 -1.865461 13 1 0 -0.253153 2.556768 -1.285313 14 16 0 -1.927492 0.000267 0.551003 15 8 0 -3.129375 -0.000330 -0.179192 16 8 0 -1.450594 0.000694 1.871181 17 6 0 -0.239447 -1.476362 -1.305963 18 1 0 -1.069521 -1.065797 -1.864876 19 1 0 -0.253353 -2.557283 -1.284229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526914 1.488382 0.000000 5 C 2.437934 2.832482 2.526914 1.472915 0.000000 6 C 1.457962 2.437933 2.874773 2.468666 1.346799 7 H 1.089330 2.134037 3.470313 3.962636 3.393849 8 H 2.129720 1.090354 2.187663 3.499525 3.922656 9 H 3.441514 3.922656 3.499524 2.187664 1.090354 10 H 2.184322 3.393848 3.962637 3.470312 2.134037 11 C 4.219051 3.783429 2.490554 1.344940 2.439732 12 H 4.933206 4.240121 2.793144 2.151767 3.455861 13 H 4.873094 4.662858 3.489247 2.136162 2.693842 14 S 4.873298 4.104462 3.056951 3.056892 4.104305 15 O 6.097836 5.198725 3.979950 3.980088 5.198870 16 O 4.620280 4.107728 3.491881 3.491748 4.107414 17 C 3.673717 2.439729 1.344940 2.490556 3.783430 18 H 4.607589 3.455863 2.151773 2.793158 4.240137 19 H 4.036203 2.693838 2.136162 3.489249 4.662856 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441514 2.492706 0.000000 9 H 2.129720 4.305585 5.012690 0.000000 10 H 1.089330 2.458654 4.305584 2.492706 0.000000 11 C 3.673718 5.306076 4.662479 2.634439 4.571216 12 H 4.607581 6.017417 4.947864 3.714832 5.565092 13 H 4.036206 5.931775 5.614471 2.426344 4.755236 14 S 4.873220 5.807733 4.576885 4.576621 5.807611 15 O 6.097892 7.062825 5.575613 5.575840 7.062897 16 O 4.620122 5.410906 4.579627 4.579109 5.410661 17 C 4.219052 4.571215 2.634433 4.662479 5.306077 18 H 4.933222 5.565099 3.714825 4.947882 6.017435 19 H 4.873092 4.755232 2.426335 5.614469 5.931772 11 12 13 14 15 11 C 0.000000 12 H 1.081650 0.000000 13 H 1.081229 1.796615 0.000000 14 S 2.911711 2.776612 3.565272 0.000000 15 O 3.435501 2.867465 4.004361 1.406310 0.000000 16 O 3.706982 3.903946 4.234482 1.403675 2.649969 17 C 2.952199 2.731441 4.033205 2.911743 3.435107 18 H 2.731447 2.130892 3.758367 2.776522 2.867010 19 H 4.033207 3.758363 5.114051 3.565373 4.003825 16 17 18 19 16 O 0.000000 17 C 3.707130 0.000000 18 H 3.903939 1.081651 0.000000 19 H 4.234767 1.081230 1.796611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7225693 0.6449253 0.6273790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1958875383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915442480942E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148930 -0.000010989 0.000405161 2 6 0.000247681 0.000005165 -0.000268725 3 6 0.000547812 -0.000008774 -0.000797424 4 6 0.000547731 0.000008253 -0.000797436 5 6 0.000247611 -0.000005317 -0.000269000 6 6 -0.000148943 0.000011216 0.000404935 7 1 -0.000042969 0.000002380 0.000074113 8 1 0.000024440 0.000000807 -0.000032299 9 1 0.000024433 -0.000000824 -0.000032346 10 1 -0.000042961 -0.000002333 0.000074076 11 6 0.000829555 -0.000079144 -0.001348535 12 1 0.000072708 -0.000021205 -0.000108538 13 1 0.000074915 -0.000010747 -0.000145678 14 16 -0.001395578 0.000001602 0.002352952 15 8 -0.000363526 0.000000082 0.000657612 16 8 -0.001451341 -0.000000314 0.001434080 17 6 0.000829710 0.000078336 -0.001348694 18 1 0.000072718 0.000021138 -0.000108553 19 1 0.000074934 0.000010668 -0.000145702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352952 RMS 0.000590229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.003001963 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.13103 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888839 -0.729014 0.470830 2 6 0 1.874218 -1.416395 -0.087650 3 6 0 0.744572 -0.744389 -0.752355 4 6 0 0.744615 0.744021 -0.752640 5 6 0 1.874239 1.416216 -0.088088 6 6 0 2.888841 0.728993 0.470621 7 1 0 3.731237 -1.229242 0.947033 8 1 0 1.853026 -2.506506 -0.079968 9 1 0 1.853051 2.506330 -0.080722 10 1 0 3.731226 1.229355 0.946705 11 6 0 -0.231413 1.475146 -1.319520 12 1 0 -1.061171 1.062519 -1.877312 13 1 0 -0.244757 2.556051 -1.301578 14 16 0 -1.932418 0.000273 0.559399 15 8 0 -3.131976 -0.000330 -0.174440 16 8 0 -1.461243 0.000692 1.881611 17 6 0 -0.231552 -1.475678 -1.318859 18 1 0 -1.061347 -1.063228 -1.876729 19 1 0 -0.244955 -2.556576 -1.300497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874788 2.526976 1.488410 0.000000 5 C 2.437994 2.832610 2.526977 1.472931 0.000000 6 C 1.458007 2.437994 2.874789 2.468663 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393872 8 H 2.129734 1.090345 2.187655 3.499570 3.922788 9 H 3.441586 3.922787 3.499570 2.187656 1.090345 10 H 2.184327 3.393871 3.962648 3.470327 2.134038 11 C 4.218963 3.783146 2.490092 1.344815 2.440014 12 H 4.932134 4.238445 2.791263 2.151091 3.455873 13 H 4.873654 4.663046 3.489028 2.136268 2.694796 14 S 4.876907 4.112918 3.072701 3.072640 4.112758 15 O 6.098981 5.203340 3.989390 3.989528 5.203484 16 O 4.630981 4.124490 3.515472 3.515342 4.124181 17 C 3.673871 2.440011 1.344815 2.490094 3.783147 18 H 4.607245 3.455875 2.151097 2.791276 4.238460 19 H 4.037108 2.694792 2.136268 3.489030 4.663045 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441586 2.492752 0.000000 9 H 2.129734 4.305620 5.012836 0.000000 10 H 1.089326 2.458597 4.305619 2.492752 0.000000 11 C 3.673872 5.305994 4.662074 2.634948 4.571510 12 H 4.607236 6.016334 4.945800 3.715511 5.565068 13 H 4.037111 5.932388 5.614491 2.427707 4.756400 14 S 4.876828 5.808525 4.585010 4.584742 5.808401 15 O 6.099037 7.061985 5.580331 5.580558 7.062056 16 O 4.630826 5.417382 4.595456 4.594945 5.417140 17 C 4.218964 4.571509 2.634943 4.662074 5.305996 18 H 4.932149 5.565075 3.715504 4.945817 6.016351 19 H 4.873653 4.756396 2.427699 5.614489 5.932386 11 12 13 14 15 11 C 0.000000 12 H 1.081615 0.000000 13 H 1.081136 1.796842 0.000000 14 S 2.932406 2.797320 3.583775 0.000000 15 O 3.449855 2.884035 4.017656 1.406221 0.000000 16 O 3.732792 3.926454 4.259389 1.403656 2.649282 17 C 2.950824 2.728109 4.031787 2.932444 3.449465 18 H 2.728116 2.125747 3.754571 2.797233 2.883582 19 H 4.031789 3.754567 5.112627 3.583883 4.017125 16 17 18 19 16 O 0.000000 17 C 3.732937 0.000000 18 H 3.926444 1.081616 0.000000 19 H 4.259669 1.081137 1.796838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7108650 0.6418991 0.6261621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8874858550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941830137640E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146609 -0.000011488 0.000372992 2 6 0.000236831 0.000007343 -0.000260912 3 6 0.000514733 -0.000007497 -0.000748144 4 6 0.000514668 0.000007023 -0.000748169 5 6 0.000236770 -0.000007487 -0.000261151 6 6 -0.000146624 0.000011691 0.000372800 7 1 -0.000041780 0.000002401 0.000068303 8 1 0.000023895 0.000001071 -0.000031871 9 1 0.000023889 -0.000001087 -0.000031913 10 1 -0.000041774 -0.000002358 0.000068272 11 6 0.000760340 -0.000065483 -0.001221822 12 1 0.000067531 -0.000017306 -0.000101139 13 1 0.000067828 -0.000008682 -0.000128691 14 16 -0.001241873 0.000001560 0.002151856 15 8 -0.000328112 0.000000026 0.000612768 16 8 -0.001395544 -0.000000337 0.001338589 17 6 0.000760452 0.000064756 -0.001221912 18 1 0.000067538 0.000017244 -0.000101149 19 1 0.000067842 0.000008612 -0.000128705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151856 RMS 0.000543769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003253811 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.37541 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887422 -0.729033 0.474763 2 6 0 1.876582 -1.416451 -0.090470 3 6 0 0.749911 -0.744402 -0.760194 4 6 0 0.749954 0.744029 -0.760479 5 6 0 1.876603 1.416270 -0.090911 6 6 0 2.887424 0.729014 0.474551 7 1 0 3.726971 -1.229214 0.956012 8 1 0 1.855964 -2.506573 -0.084032 9 1 0 1.855988 2.506395 -0.084791 10 1 0 3.726960 1.229332 0.955680 11 6 0 -0.223557 1.474534 -1.332202 12 1 0 -1.052922 1.060223 -1.889267 13 1 0 -0.236483 2.555404 -1.317198 14 16 0 -1.937201 0.000279 0.567731 15 8 0 -3.134506 -0.000330 -0.169676 16 8 0 -1.472291 0.000689 1.892174 17 6 0 -0.223694 -1.475073 -1.331541 18 1 0 -1.053097 -1.060940 -1.888684 19 1 0 -0.236680 -2.555937 -1.316117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527029 1.488431 0.000000 5 C 2.438046 2.832721 2.527029 1.472945 0.000000 6 C 1.458047 2.438046 2.874806 2.468664 1.346784 7 H 1.089323 2.134038 3.470344 3.962658 3.393891 8 H 2.129743 1.090337 2.187646 3.499608 3.922904 9 H 3.441649 3.922903 3.499608 2.187647 1.090337 10 H 2.184330 3.393891 3.962659 3.470344 2.134038 11 C 4.218888 3.782892 2.489680 1.344703 2.440260 12 H 4.931165 4.236930 2.789567 2.150466 3.455860 13 H 4.874159 4.663211 3.488831 2.136369 2.695651 14 S 4.880320 4.121322 3.088447 3.088382 4.121158 15 O 6.099994 5.207943 3.998881 3.999018 5.208087 16 O 4.642052 4.141753 3.539548 3.539420 4.141448 17 C 3.674011 2.440257 1.344703 2.489682 3.782893 18 H 4.606922 3.455862 2.150471 2.789579 4.236945 19 H 4.037925 2.695648 2.136369 3.488833 4.663210 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441649 2.492790 0.000000 9 H 2.129743 4.305650 5.012968 0.000000 10 H 1.089323 2.458546 4.305649 2.492790 0.000000 11 C 3.674011 5.305925 4.661711 2.635390 4.571773 12 H 4.606915 6.015356 4.943939 3.716087 5.565033 13 H 4.037928 5.932940 5.614503 2.428922 4.757449 14 S 4.880240 5.809067 4.593169 4.592895 5.808941 15 O 6.100050 7.060962 5.585104 5.585330 7.061034 16 O 4.641899 5.424149 4.611837 4.611334 5.423910 17 C 4.218889 4.571772 2.635385 4.661711 5.305927 18 H 4.931178 5.565039 3.716082 4.943954 6.015372 19 H 4.874158 4.757446 2.428915 5.614502 5.932939 11 12 13 14 15 11 C 0.000000 12 H 1.081583 0.000000 13 H 1.081051 1.797054 0.000000 14 S 2.952922 2.818203 3.601952 0.000000 15 O 3.464147 2.900820 4.030771 1.406168 0.000000 16 O 3.758744 3.949403 4.284141 1.403671 2.648431 17 C 2.949607 2.725143 4.030523 2.952965 3.463758 18 H 2.725149 2.121163 3.751186 2.818120 2.900370 19 H 4.030525 3.751182 5.111341 3.602068 4.030242 16 17 18 19 16 O 0.000000 17 C 3.758884 0.000000 18 H 3.949389 1.081584 0.000000 19 H 4.284415 1.081052 1.797050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6992824 0.6388855 0.6249294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5797369523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.966201669991E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.90D-08 Max=3.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141115 -0.000011731 0.000339725 2 6 0.000224647 0.000009015 -0.000249211 3 6 0.000482123 -0.000006598 -0.000698597 4 6 0.000482073 0.000006166 -0.000698644 5 6 0.000224597 -0.000009150 -0.000249423 6 6 -0.000141136 0.000011909 0.000339564 7 1 -0.000040066 0.000002389 0.000062354 8 1 0.000022965 0.000001281 -0.000030636 9 1 0.000022960 -0.000001296 -0.000030663 10 1 -0.000040067 -0.000002352 0.000062339 11 6 0.000700536 -0.000053802 -0.001112143 12 1 0.000063031 -0.000014073 -0.000094521 13 1 0.000061935 -0.000007004 -0.000114562 14 16 -0.001119816 0.000001526 0.001982508 15 8 -0.000293289 -0.000000032 0.000563763 16 8 -0.001334961 -0.000000354 0.001249415 17 6 0.000700601 0.000053148 -0.001112170 18 1 0.000063038 0.000014015 -0.000094530 19 1 0.000061944 0.000006941 -0.000114568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982508 RMS 0.000502692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003522844 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 5.61979 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885978 -0.729049 0.478626 2 6 0 1.878982 -1.416498 -0.093371 3 6 0 0.755301 -0.744412 -0.768092 4 6 0 0.755343 0.744035 -0.768377 5 6 0 1.879002 1.416316 -0.093814 6 6 0 2.885979 0.729032 0.478414 7 1 0 3.722643 -1.229189 0.964905 8 1 0 1.858981 -2.506632 -0.088215 9 1 0 1.859004 2.506452 -0.088979 10 1 0 3.722632 1.229312 0.964570 11 6 0 -0.215717 1.473998 -1.344705 12 1 0 -1.044578 1.058181 -1.901341 13 1 0 -0.228286 2.554826 -1.332279 14 16 0 -1.941895 0.000285 0.576041 15 8 0 -3.136939 -0.000331 -0.164970 16 8 0 -1.483678 0.000686 1.902853 17 6 0 -0.215854 -1.474544 -1.344045 18 1 0 -1.044752 -1.058905 -1.900758 19 1 0 -0.228482 -2.555368 -1.331198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527073 1.488447 0.000000 5 C 2.438090 2.832815 2.527074 1.472958 0.000000 6 C 1.458081 2.438090 2.874822 2.468668 1.346777 7 H 1.089319 2.134038 3.470361 3.962669 3.393906 8 H 2.129749 1.090329 2.187638 3.499639 3.923004 9 H 3.441703 3.923003 3.499638 2.187638 1.090329 10 H 2.184333 3.393906 3.962670 3.470360 2.134038 11 C 4.218823 3.782667 2.489318 1.344603 2.440472 12 H 4.930284 4.235563 2.788039 2.149886 3.455825 13 H 4.874613 4.663356 3.488657 2.136464 2.696416 14 S 4.883623 4.129707 3.104212 3.104145 4.129540 15 O 6.100883 5.212496 4.008360 4.008496 5.212640 16 O 4.653475 4.159423 3.564007 3.563882 4.159123 17 C 3.674133 2.440469 1.344603 2.489319 3.782667 18 H 4.606616 3.455827 2.149891 2.788050 4.235576 19 H 4.038658 2.696413 2.136464 3.488658 4.663355 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441702 2.492821 0.000000 9 H 2.129749 4.305675 5.013084 0.000000 10 H 1.089319 2.458502 4.305674 2.492821 0.000000 11 C 3.674133 5.305865 4.661389 2.635769 4.572003 12 H 4.606609 6.014468 4.942264 3.716575 5.564981 13 H 4.038660 5.933436 5.614511 2.430003 4.758388 14 S 4.883540 5.809459 4.601361 4.601081 5.809330 15 O 6.100939 7.059786 5.589871 5.590096 7.059858 16 O 4.653324 5.431217 4.628646 4.628151 5.430981 17 C 4.218823 4.572003 2.635764 4.661390 5.305866 18 H 4.930297 5.564987 3.716570 4.942278 6.014482 19 H 4.874612 4.758385 2.429997 5.614510 5.933435 11 12 13 14 15 11 C 0.000000 12 H 1.081553 0.000000 13 H 1.080973 1.797251 0.000000 14 S 2.973345 2.839321 3.619920 0.000000 15 O 3.478355 2.917774 4.043723 1.406140 0.000000 16 O 3.784839 3.972782 4.308796 1.403707 2.647483 17 C 2.948542 2.722510 4.029407 2.973393 3.477968 18 H 2.722515 2.117086 3.748178 2.839240 2.917325 19 H 4.029408 3.748174 5.110194 3.620043 4.043195 16 17 18 19 16 O 0.000000 17 C 3.784974 0.000000 18 H 3.972763 1.081554 0.000000 19 H 4.309062 1.080974 1.797247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6878254 0.6358815 0.6236781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2727195444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988761885321E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133202 -0.000011692 0.000306554 2 6 0.000211652 0.000010182 -0.000235100 3 6 0.000450675 -0.000005976 -0.000650151 4 6 0.000450642 0.000005586 -0.000650198 5 6 0.000211600 -0.000010311 -0.000235268 6 6 -0.000133225 0.000011851 0.000306424 7 1 -0.000037971 0.000002348 0.000056496 8 1 0.000021770 0.000001421 -0.000028859 9 1 0.000021764 -0.000001436 -0.000028889 10 1 -0.000037969 -0.000002316 0.000056474 11 6 0.000648675 -0.000044178 -0.001017016 12 1 0.000059145 -0.000011431 -0.000088632 13 1 0.000056985 -0.000005665 -0.000102766 14 16 -0.001023128 0.000001502 0.001839154 15 8 -0.000259730 -0.000000079 0.000513177 16 8 -0.001272523 -0.000000378 0.001166994 17 6 0.000648707 0.000043585 -0.001016996 18 1 0.000059143 0.000011377 -0.000088631 19 1 0.000056990 0.000005609 -0.000102766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839154 RMS 0.000466296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003775819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 5.86417 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884534 -0.729064 0.482382 2 6 0 1.881400 -1.416538 -0.096313 3 6 0 0.760723 -0.744420 -0.776007 4 6 0 0.760765 0.744038 -0.776293 5 6 0 1.881420 1.416355 -0.096759 6 6 0 2.884536 0.729048 0.482168 7 1 0 3.718307 -1.229167 0.973632 8 1 0 1.862035 -2.506682 -0.092434 9 1 0 1.862058 2.506500 -0.093202 10 1 0 3.718295 1.229295 0.973295 11 6 0 -0.207877 1.473530 -1.357060 12 1 0 -1.036120 1.056365 -1.913549 13 1 0 -0.220129 2.554314 -1.346913 14 16 0 -1.946548 0.000292 0.584365 15 8 0 -3.139255 -0.000332 -0.160377 16 8 0 -1.495354 0.000682 1.913634 17 6 0 -0.208013 -1.474084 -1.356399 18 1 0 -1.036296 -1.057096 -1.912965 19 1 0 -0.220324 -2.554863 -1.345832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472971 0.000000 4 C 2.874837 2.527110 1.488459 0.000000 5 C 2.438127 2.832893 2.527111 1.472971 0.000000 6 C 1.458112 2.438127 2.874838 2.468673 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393918 8 H 2.129752 1.090323 2.187630 3.499664 3.923087 9 H 3.441748 3.923087 3.499663 2.187631 1.090323 10 H 2.184335 3.393918 3.962681 3.470377 2.134038 11 C 4.218764 3.782467 2.488999 1.344513 2.440653 12 H 4.929480 4.234326 2.786661 2.149348 3.455772 13 H 4.875020 4.663484 3.488503 2.136552 2.697099 14 S 4.886892 4.138106 3.120020 3.119951 4.137934 15 O 6.101658 5.216965 4.017773 4.017910 5.217109 16 O 4.665237 4.177424 3.588765 3.588643 4.177129 17 C 3.674237 2.440651 1.344513 2.489000 3.782467 18 H 4.606322 3.455774 2.149353 2.786671 4.234339 19 H 4.039314 2.697096 2.136553 3.488504 4.663484 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441748 2.492847 0.000000 9 H 2.129752 4.305695 5.013182 0.000000 10 H 1.089315 2.458462 4.305694 2.492847 0.000000 11 C 3.674238 5.305810 4.661106 2.636094 4.572202 12 H 4.606315 6.013656 4.940756 3.716987 5.564911 13 H 4.039316 5.933880 5.614517 2.430962 4.759225 14 S 4.886808 5.809792 4.609586 4.609300 5.809661 15 O 6.101714 7.058483 5.594579 5.594805 7.058555 16 O 4.665088 5.438603 4.645778 4.645291 5.438370 17 C 4.218765 4.572201 2.636089 4.661106 5.305811 18 H 4.929492 5.564917 3.716982 4.940770 6.013669 19 H 4.875019 4.759223 2.430956 5.614516 5.933879 11 12 13 14 15 11 C 0.000000 12 H 1.081524 0.000000 13 H 1.080900 1.797434 0.000000 14 S 2.993750 2.860724 3.637772 0.000000 15 O 3.492463 2.934858 4.056523 1.406127 0.000000 16 O 3.811078 3.996585 4.333405 1.403756 2.646494 17 C 2.947614 2.720174 4.028427 2.993803 3.492076 18 H 2.720180 2.113461 3.745507 2.860645 2.934409 19 H 4.028428 3.745503 5.109177 3.637902 4.055995 16 17 18 19 16 O 0.000000 17 C 3.811207 0.000000 18 H 3.996560 1.081525 0.000000 19 H 4.333663 1.080901 1.797430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6764980 0.6328841 0.6224053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9664768061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100969609690E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123652 -0.000011427 0.000274479 2 6 0.000198408 0.000010911 -0.000219831 3 6 0.000420893 -0.000005582 -0.000603893 4 6 0.000420865 0.000005226 -0.000603931 5 6 0.000198360 -0.000011032 -0.000219982 6 6 -0.000123671 0.000011568 0.000274364 7 1 -0.000035627 0.000002284 0.000050885 8 1 0.000020403 0.000001495 -0.000026780 9 1 0.000020397 -0.000001509 -0.000026812 10 1 -0.000035621 -0.000002254 0.000050861 11 6 0.000603542 -0.000036411 -0.000934245 12 1 0.000055791 -0.000009289 -0.000083378 13 1 0.000052779 -0.000004608 -0.000092850 14 16 -0.000946304 0.000001489 0.001716824 15 8 -0.000227931 -0.000000127 0.000463276 16 8 -0.001210740 -0.000000401 0.001091412 17 6 0.000603545 0.000035870 -0.000934184 18 1 0.000055785 0.000009241 -0.000083373 19 1 0.000052778 0.000004556 -0.000092843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716824 RMS 0.000434021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003996714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.10855 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883117 -0.729076 0.485997 2 6 0 1.883825 -1.416571 -0.099267 3 6 0 0.766163 -0.744427 -0.783907 4 6 0 0.766205 0.744040 -0.784193 5 6 0 1.883844 1.416386 -0.099715 6 6 0 2.883118 0.729063 0.485781 7 1 0 3.714008 -1.229147 0.982129 8 1 0 1.865093 -2.506724 -0.096623 9 1 0 1.865115 2.506540 -0.097395 10 1 0 3.713997 1.229279 0.981788 11 6 0 -0.200021 1.473124 -1.369290 12 1 0 -1.027535 1.054748 -1.925904 13 1 0 -0.211985 2.553860 -1.361175 14 16 0 -1.951200 0.000300 0.592731 15 8 0 -3.141439 -0.000333 -0.155941 16 8 0 -1.507283 0.000678 1.924504 17 6 0 -0.200158 -1.473685 -1.368629 18 1 0 -1.027711 -1.055487 -1.925319 19 1 0 -0.212181 -2.554418 -1.360092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472983 0.000000 4 C 2.874852 2.527141 1.488467 0.000000 5 C 2.438158 2.832957 2.527141 1.472983 0.000000 6 C 1.458139 2.438158 2.874853 2.468680 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393926 8 H 2.129753 1.090317 2.187624 3.499683 3.923156 9 H 3.441785 3.923156 3.499683 2.187624 1.090317 10 H 2.184337 3.393926 3.962691 3.470393 2.134038 11 C 4.218711 3.782290 2.488719 1.344431 2.440806 12 H 4.928742 4.233207 2.785416 2.148847 3.455702 13 H 4.875384 4.663599 3.488368 2.136635 2.697708 14 S 4.890195 4.146541 3.135891 3.135819 4.146366 15 O 6.102330 5.221324 4.027080 4.027217 5.221468 16 O 4.677334 4.195695 3.613755 3.613637 4.195406 17 C 3.674325 2.440804 1.344430 2.488720 3.782290 18 H 4.606036 3.455704 2.148852 2.785426 4.233219 19 H 4.039899 2.697705 2.136636 3.488370 4.663599 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441785 2.492869 0.000000 9 H 2.129753 4.305710 5.013264 0.000000 10 H 1.089311 2.458426 4.305709 2.492869 0.000000 11 C 3.674325 5.305759 4.660856 2.636371 4.572370 12 H 4.606029 6.012909 4.939398 3.717333 5.564824 13 H 4.039900 5.934277 5.614522 2.431814 4.759971 14 S 4.890109 5.810143 4.617843 4.617550 5.810010 15 O 6.102386 7.057078 5.599186 5.599413 7.057151 16 O 4.677188 5.446322 4.663147 4.662669 5.446093 17 C 4.218711 4.572369 2.636367 4.660856 5.305759 18 H 4.928753 5.564829 3.717329 4.939411 6.012921 19 H 4.875384 4.759969 2.431809 5.614521 5.934276 11 12 13 14 15 11 C 0.000000 12 H 1.081497 0.000000 13 H 1.080833 1.797603 0.000000 14 S 3.014194 2.882454 3.655583 0.000000 15 O 3.506456 2.952042 4.069176 1.406122 0.000000 16 O 3.837462 4.020804 4.358007 1.403810 2.645510 17 C 2.946809 2.718103 4.027570 3.014252 3.506068 18 H 2.718109 2.110235 3.743135 2.882377 2.951592 19 H 4.027571 3.743131 5.108278 3.655720 4.068647 16 17 18 19 16 O 0.000000 17 C 3.837583 0.000000 18 H 4.020773 1.081498 0.000000 19 H 4.358254 1.080833 1.797600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6653052 0.6298905 0.6211084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6610428613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102917405773E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113192 -0.000010979 0.000244304 2 6 0.000185421 0.000011277 -0.000204515 3 6 0.000393117 -0.000005350 -0.000560518 4 6 0.000393101 0.000005025 -0.000560577 5 6 0.000185383 -0.000011387 -0.000204656 6 6 -0.000113211 0.000011103 0.000244203 7 1 -0.000033151 0.000002199 0.000045630 8 1 0.000018969 0.000001510 -0.000024601 9 1 0.000018965 -0.000001522 -0.000024624 10 1 -0.000033149 -0.000002171 0.000045615 11 6 0.000564114 -0.000030219 -0.000861975 12 1 0.000052881 -0.000007556 -0.000078659 13 1 0.000049168 -0.000003773 -0.000084446 14 16 -0.000884580 0.000001483 0.001611292 15 8 -0.000198421 -0.000000174 0.000415809 16 8 -0.001151542 -0.000000422 0.001022684 17 6 0.000564086 0.000029723 -0.000861879 18 1 0.000052875 0.000007510 -0.000078653 19 1 0.000049166 0.000003725 -0.000084435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611292 RMS 0.000405401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004169409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.35293 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881747 -0.729088 0.489447 2 6 0 1.886249 -1.416598 -0.102211 3 6 0 0.771610 -0.744432 -0.791766 4 6 0 0.771651 0.744041 -0.792053 5 6 0 1.886267 1.416411 -0.102661 6 6 0 2.881748 0.729076 0.489230 7 1 0 3.709785 -1.229129 0.990348 8 1 0 1.868130 -2.506758 -0.100734 9 1 0 1.868150 2.506572 -0.101510 10 1 0 3.709773 1.229265 0.990004 11 6 0 -0.192142 1.472773 -1.381414 12 1 0 -1.018813 1.053309 -1.938412 13 1 0 -0.203836 2.553461 -1.375120 14 16 0 -1.955881 0.000308 0.601157 15 8 0 -3.143481 -0.000335 -0.151692 16 8 0 -1.519436 0.000673 1.935455 17 6 0 -0.192279 -1.473340 -1.380751 18 1 0 -1.018990 -1.054054 -1.937826 19 1 0 -0.204032 -2.554026 -1.374034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472995 0.000000 4 C 2.874866 2.527166 1.488473 0.000000 5 C 2.438183 2.833009 2.527166 1.472995 0.000000 6 C 1.458163 2.438183 2.874867 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393931 8 H 2.129752 1.090312 2.187618 3.499697 3.923212 9 H 3.441816 3.923211 3.499697 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218661 3.782133 2.488473 1.344356 2.440936 12 H 4.928063 4.232192 2.784292 2.148382 3.455621 13 H 4.875711 4.663702 3.488250 2.136713 2.698252 14 S 4.893581 4.155034 3.151837 3.151762 4.154854 15 O 6.102910 5.225555 4.036249 4.036387 5.225700 16 O 4.689765 4.214193 3.638929 3.638815 4.213910 17 C 3.674396 2.440934 1.344356 2.488474 3.782133 18 H 4.605758 3.455623 2.148387 2.784301 4.232204 19 H 4.040420 2.698249 2.136713 3.488252 4.663701 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441816 2.492888 0.000000 9 H 2.129752 4.305720 5.013330 0.000000 10 H 1.089307 2.458393 4.305720 2.492888 0.000000 11 C 3.674397 5.305710 4.660636 2.636607 4.572511 12 H 4.605752 6.012220 4.938175 3.717625 5.564720 13 H 4.040422 5.934631 5.614527 2.432572 4.760634 14 S 4.893494 5.810572 4.626131 4.625831 5.810436 15 O 6.102967 7.055597 5.603659 5.603887 7.055670 16 O 4.689621 5.454392 4.680692 4.680223 5.454167 17 C 4.218662 4.572510 2.636604 4.660636 5.305710 18 H 4.928073 5.564725 3.717622 4.938187 6.012232 19 H 4.875710 4.760632 2.432567 5.614526 5.934630 11 12 13 14 15 11 C 0.000000 12 H 1.081472 0.000000 13 H 1.080769 1.797760 0.000000 14 S 3.034719 2.904534 3.673407 0.000000 15 O 3.520322 2.969302 4.081686 1.406121 0.000000 16 O 3.863988 4.045431 4.382628 1.403864 2.644561 17 C 2.946113 2.716266 4.026822 3.034780 3.519932 18 H 2.716271 2.107363 3.741026 2.904459 2.968849 19 H 4.026823 3.741023 5.107486 3.673551 4.081154 16 17 18 19 16 O 0.000000 17 C 3.864101 0.000000 18 H 4.045393 1.081473 0.000000 19 H 4.382863 1.080770 1.797757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6542531 0.6268984 0.6197850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3564586012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000324 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104735205123E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.27D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102418 -0.000010405 0.000216500 2 6 0.000173068 0.000011360 -0.000189827 3 6 0.000367592 -0.000005232 -0.000520601 4 6 0.000367586 0.000004936 -0.000520667 5 6 0.000173038 -0.000011463 -0.000189954 6 6 -0.000102439 0.000010514 0.000216415 7 1 -0.000030664 0.000002099 0.000040829 8 1 0.000017551 0.000001481 -0.000022459 9 1 0.000017547 -0.000001492 -0.000022479 10 1 -0.000030665 -0.000002075 0.000040817 11 6 0.000529520 -0.000025311 -0.000798621 12 1 0.000050354 -0.000006151 -0.000074399 13 1 0.000046044 -0.000003111 -0.000077270 14 16 -0.000834186 0.000001484 0.001519268 15 8 -0.000171482 -0.000000218 0.000372040 16 8 -0.001096293 -0.000000445 0.000960545 17 6 0.000529465 0.000024855 -0.000798493 18 1 0.000050346 0.000006107 -0.000074390 19 1 0.000046038 0.000003067 -0.000077254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519268 RMS 0.000380042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004297063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.59731 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880440 -0.729097 0.492719 2 6 0 1.888665 -1.416619 -0.105131 3 6 0 0.777055 -0.744435 -0.799567 4 6 0 0.777097 0.744040 -0.799855 5 6 0 1.888683 1.416431 -0.105582 6 6 0 2.880441 0.729087 0.492500 7 1 0 3.705665 -1.229111 0.998258 8 1 0 1.871128 -2.506784 -0.104738 9 1 0 1.871147 2.506596 -0.105517 10 1 0 3.705652 1.229252 0.997912 11 6 0 -0.184233 1.472469 -1.393442 12 1 0 -1.009948 1.052026 -1.951073 13 1 0 -0.195670 2.553109 -1.388788 14 16 0 -1.960610 0.000317 0.609653 15 8 0 -3.145376 -0.000338 -0.147645 16 8 0 -1.531795 0.000668 1.946476 17 6 0 -0.184371 -1.473043 -1.392776 18 1 0 -1.010126 -1.052779 -1.950484 19 1 0 -0.195868 -2.553681 -1.387699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527186 1.488475 0.000000 5 C 2.438204 2.833050 2.527186 1.473006 0.000000 6 C 1.458185 2.438204 2.874880 2.468696 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393933 8 H 2.129750 1.090307 2.187614 3.499707 3.923254 9 H 3.441841 3.923254 3.499707 2.187614 1.090306 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218615 3.781994 2.488258 1.344288 2.441045 12 H 4.927437 4.231272 2.783275 2.147949 3.455530 13 H 4.876002 4.663793 3.488148 2.136785 2.698737 14 S 4.897089 4.163596 3.167864 3.167787 4.163411 15 O 6.103410 5.229649 4.045263 4.045401 5.229795 16 O 4.702530 4.232888 3.664249 3.664140 4.232611 17 C 3.674454 2.441043 1.344287 2.488259 3.781994 18 H 4.605488 3.455532 2.147954 2.783284 4.231283 19 H 4.040885 2.698735 2.136785 3.488149 4.663793 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441841 2.492904 0.000000 9 H 2.129750 4.305727 5.013380 0.000000 10 H 1.089302 2.458363 4.305727 2.492904 0.000000 11 C 3.674455 5.305664 4.660442 2.636808 4.572628 12 H 4.605482 6.011584 4.937072 3.717870 5.564603 13 H 4.040886 5.934946 5.614531 2.433245 4.761223 14 S 4.896999 5.811125 4.634449 4.634141 5.810985 15 O 6.103467 7.054058 5.607978 5.608208 7.054132 16 O 4.702390 5.462826 4.698370 4.697912 5.462605 17 C 4.218616 4.572628 2.636804 4.660442 5.305664 18 H 4.927447 5.564607 3.717867 4.937083 6.011595 19 H 4.876002 4.761222 2.433241 5.614530 5.934946 11 12 13 14 15 11 C 0.000000 12 H 1.081448 0.000000 13 H 1.080710 1.797905 0.000000 14 S 3.055345 2.926972 3.691276 0.000000 15 O 3.534054 2.986616 4.094055 1.406120 0.000000 16 O 3.890652 4.070450 4.407286 1.403915 2.643669 17 C 2.945513 2.714636 4.026170 3.055411 3.533661 18 H 2.714641 2.104804 3.739153 2.926898 2.986160 19 H 4.026171 3.739149 5.106790 3.691427 4.093518 16 17 18 19 16 O 0.000000 17 C 3.890756 0.000000 18 H 4.070404 1.081449 0.000000 19 H 4.407508 1.080711 1.797902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6433490 0.6239063 0.6184331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0527815046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106437365359E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091819 -0.000009748 0.000191361 2 6 0.000161635 0.000011240 -0.000176261 3 6 0.000344426 -0.000005187 -0.000484371 4 6 0.000344428 0.000004916 -0.000484443 5 6 0.000161610 -0.000011336 -0.000176374 6 6 -0.000091840 0.000009844 0.000191287 7 1 -0.000028258 0.000001992 0.000036518 8 1 0.000016203 0.000001424 -0.000020448 9 1 0.000016200 -0.000001435 -0.000020466 10 1 -0.000028259 -0.000001971 0.000036508 11 6 0.000499058 -0.000021429 -0.000742897 12 1 0.000048141 -0.000005013 -0.000070523 13 1 0.000043315 -0.000002586 -0.000071100 14 16 -0.000792198 0.000001495 0.001438189 15 8 -0.000147270 -0.000000263 0.000332719 16 8 -0.001045787 -0.000000469 0.000904633 17 6 0.000498977 0.000021009 -0.000742742 18 1 0.000048131 0.000004972 -0.000070510 19 1 0.000043306 0.000002546 -0.000071081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438189 RMS 0.000357589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.84169 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879209 -0.729106 0.495803 2 6 0 1.891072 -1.416635 -0.108017 3 6 0 0.782496 -0.744437 -0.807297 4 6 0 0.782537 0.744037 -0.807587 5 6 0 1.891089 1.416445 -0.108471 6 6 0 2.879209 0.729097 0.495584 7 1 0 3.701667 -1.229096 1.005843 8 1 0 1.874077 -2.506804 -0.108616 9 1 0 1.874096 2.506614 -0.109400 10 1 0 3.701654 1.229240 1.005495 11 6 0 -0.176293 1.472207 -1.405378 12 1 0 -1.000942 1.050882 -1.963877 13 1 0 -0.187483 2.552799 -1.402208 14 16 0 -1.965398 0.000326 0.618222 15 8 0 -3.147123 -0.000342 -0.143806 16 8 0 -1.544351 0.000662 1.957560 17 6 0 -0.176432 -1.472788 -1.404709 18 1 0 -1.001123 -1.051642 -1.963285 19 1 0 -0.187683 -2.553379 -1.401115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527202 1.488474 0.000000 5 C 2.438220 2.833080 2.527202 1.473018 0.000000 6 C 1.458203 2.438220 2.874893 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923286 9 H 3.441861 3.923286 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218573 3.781871 2.488069 1.344225 2.441136 12 H 4.926860 4.230437 2.782354 2.147547 3.455432 13 H 4.876264 4.663875 3.488058 2.136852 2.699170 14 S 4.900742 4.172237 3.183975 3.183895 4.172047 15 O 6.103841 5.233601 4.054110 4.054250 5.233748 16 O 4.715631 4.251761 3.689692 3.689587 4.251491 17 C 3.674500 2.441134 1.344225 2.488070 3.781871 18 H 4.605227 3.455434 2.147551 2.782363 4.230447 19 H 4.041298 2.699168 2.136852 3.488059 4.663875 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441861 2.492919 0.000000 9 H 2.129747 4.305730 5.013418 0.000000 10 H 1.089297 2.458336 4.305730 2.492919 0.000000 11 C 3.674501 5.305619 4.660272 2.636977 4.572725 12 H 4.605221 6.010995 4.936077 3.718075 5.564476 13 H 4.041299 5.935228 5.614534 2.433844 4.761747 14 S 4.900650 5.811829 4.642797 4.642481 5.811686 15 O 6.103899 7.052479 5.612134 5.612366 7.052554 16 O 4.715493 5.471634 4.716155 4.715707 5.471416 17 C 4.218573 4.572724 2.636974 4.660272 5.305619 18 H 4.926869 5.564480 3.718072 4.936088 6.011006 19 H 4.876263 4.761745 2.433839 5.614534 5.935227 11 12 13 14 15 11 C 0.000000 12 H 1.081426 0.000000 13 H 1.080655 1.798039 0.000000 14 S 3.076083 2.949758 3.709210 0.000000 15 O 3.547647 3.003968 4.106285 1.406116 0.000000 16 O 3.917445 4.095842 4.431990 1.403962 2.642844 17 C 2.944996 2.713189 4.025604 3.076152 3.547250 18 H 2.713194 2.102524 3.737488 2.949685 3.003507 19 H 4.025605 3.737484 5.106179 3.709367 4.105742 16 17 18 19 16 O 0.000000 17 C 3.917539 0.000000 18 H 4.095787 1.081427 0.000000 19 H 4.432197 1.080655 1.798036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6326004 0.6209133 0.6170511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7500888731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108036975717E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081770 -0.000009082 0.000168993 2 6 0.000151305 0.000010982 -0.000164074 3 6 0.000323604 -0.000005185 -0.000451843 4 6 0.000323619 0.000004939 -0.000451929 5 6 0.000151280 -0.000011072 -0.000164173 6 6 -0.000081785 0.000009163 0.000168921 7 1 -0.000025987 0.000001883 0.000032694 8 1 0.000014965 0.000001351 -0.000018633 9 1 0.000014964 -0.000001360 -0.000018645 10 1 -0.000025989 -0.000001867 0.000032687 11 6 0.000472133 -0.000018375 -0.000693768 12 1 0.000046195 -0.000004085 -0.000066967 13 1 0.000040913 -0.000002164 -0.000065746 14 16 -0.000756434 0.000001511 0.001366193 15 8 -0.000125794 -0.000000302 0.000298142 16 8 -0.001000342 -0.000000498 0.000854428 17 6 0.000472036 0.000017985 -0.000693600 18 1 0.000046183 0.000004048 -0.000066953 19 1 0.000040903 0.000002127 -0.000065727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366193 RMS 0.000337723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004438406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.08607 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878059 -0.729114 0.498699 2 6 0 1.893470 -1.416647 -0.110869 3 6 0 0.787929 -0.744438 -0.814952 4 6 0 0.787971 0.744033 -0.815243 5 6 0 1.893487 1.416455 -0.111325 6 6 0 2.878059 0.729106 0.498479 7 1 0 3.697804 -1.229081 1.013101 8 1 0 1.876975 -2.506818 -0.112367 9 1 0 1.876993 2.506626 -0.113153 10 1 0 3.697790 1.229229 1.012752 11 6 0 -0.168322 1.471982 -1.417224 12 1 0 -0.991800 1.049862 -1.976809 13 1 0 -0.179274 2.552527 -1.415398 14 16 0 -1.970251 0.000336 0.626862 15 8 0 -3.148727 -0.000346 -0.140170 16 8 0 -1.557095 0.000656 1.968699 17 6 0 -0.168464 -1.472569 -1.416552 18 1 0 -0.991984 -1.050630 -1.976214 19 1 0 -0.179476 -2.553114 -1.414301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874905 2.527213 1.488471 0.000000 5 C 2.438233 2.833102 2.527214 1.473030 0.000000 6 C 1.458220 2.438232 2.874905 2.468716 1.346734 7 H 1.089292 2.134036 3.470451 3.962720 3.393929 8 H 2.129743 1.090297 2.187608 3.499714 3.923308 9 H 3.441876 3.923308 3.499714 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470451 2.134036 11 C 4.218533 3.781762 2.487903 1.344168 2.441211 12 H 4.926329 4.229679 2.781521 2.147174 3.455330 13 H 4.876497 4.663947 3.487979 2.136913 2.699556 14 S 4.904553 4.180960 3.200167 3.200084 4.180764 15 O 6.104213 5.237415 4.062790 4.062932 5.237565 16 O 4.729065 4.270801 3.715240 3.715141 4.270539 17 C 3.674536 2.441210 1.344167 2.487904 3.781762 18 H 4.604976 3.455332 2.147178 2.781530 4.229688 19 H 4.041667 2.699555 2.136914 3.487980 4.663947 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441876 2.492932 0.000000 9 H 2.129743 4.305730 5.013444 0.000000 10 H 1.089292 2.458310 4.305730 2.492931 0.000000 11 C 3.674537 5.305577 4.660122 2.637120 4.572804 12 H 4.604970 6.010452 4.935179 3.718246 5.564343 13 H 4.041668 5.935478 5.614537 2.434375 4.762211 14 S 4.904457 5.812701 4.651175 4.650849 5.812554 15 O 6.104271 7.050873 5.616125 5.616360 7.050949 16 O 4.728930 5.480819 4.734035 4.733598 5.480606 17 C 4.218533 4.572803 2.637117 4.660122 5.305577 18 H 4.926337 5.564347 3.718243 4.935189 6.010462 19 H 4.876497 4.762210 2.434371 5.614536 5.935478 11 12 13 14 15 11 C 0.000000 12 H 1.081405 0.000000 13 H 1.080603 1.798162 0.000000 14 S 3.096930 2.972873 3.727212 0.000000 15 O 3.561100 3.021343 4.118376 1.406110 0.000000 16 O 3.944358 4.121580 4.456742 1.404003 2.642087 17 C 2.944551 2.711905 4.025111 3.097003 3.560697 18 H 2.711910 2.100492 3.736008 2.972800 3.020877 19 H 4.025112 3.736004 5.105642 3.727376 4.117826 16 17 18 19 16 O 0.000000 17 C 3.944441 0.000000 18 H 4.121515 1.081406 0.000000 19 H 4.456934 1.080603 1.798159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6220153 0.6179193 0.6156378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4484725364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109545839404E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072463 -0.000008416 0.000149285 2 6 0.000142076 0.000010649 -0.000153287 3 6 0.000305089 -0.000005216 -0.000422933 4 6 0.000305098 0.000004987 -0.000423003 5 6 0.000142062 -0.000010734 -0.000153381 6 6 -0.000072486 0.000008489 0.000149237 7 1 -0.000023901 0.000001777 0.000029347 8 1 0.000013864 0.000001271 -0.000017034 9 1 0.000013860 -0.000001281 -0.000017053 10 1 -0.000023903 -0.000001759 0.000029339 11 6 0.000448246 -0.000015964 -0.000650338 12 1 0.000044474 -0.000003332 -0.000063698 13 1 0.000038791 -0.000001826 -0.000061094 14 16 -0.000725389 0.000001545 0.001301880 15 8 -0.000106919 -0.000000352 0.000268234 16 8 -0.000959847 -0.000000528 0.000809380 17 6 0.000448114 0.000015605 -0.000650133 18 1 0.000044459 0.000003295 -0.000063681 19 1 0.000038775 0.000001791 -0.000061067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301880 RMS 0.000320141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.33045 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876995 -0.729120 0.501412 2 6 0 1.895861 -1.416654 -0.113687 3 6 0 0.793354 -0.744437 -0.822529 4 6 0 0.793397 0.744028 -0.822821 5 6 0 1.895877 1.416462 -0.114145 6 6 0 2.876995 0.729114 0.501191 7 1 0 3.694079 -1.229068 1.020039 8 1 0 1.879822 -2.506827 -0.115993 9 1 0 1.879840 2.506633 -0.116783 10 1 0 3.694064 1.229219 1.019688 11 6 0 -0.160323 1.471788 -1.428981 12 1 0 -0.982532 1.048952 -1.989854 13 1 0 -0.171044 2.552288 -1.428375 14 16 0 -1.975169 0.000347 0.635567 15 8 0 -3.150193 -0.000351 -0.136726 16 8 0 -1.570023 0.000648 1.979882 17 6 0 -0.160467 -1.472381 -1.428305 18 1 0 -0.982719 -1.049727 -1.989254 19 1 0 -0.171250 -2.552882 -1.427271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438242 2.833116 2.527221 1.473042 0.000000 6 C 1.458234 2.438242 2.874917 2.468727 1.346728 7 H 1.089287 2.134037 3.470465 3.962726 3.393925 8 H 2.129738 1.090293 2.187607 3.499712 3.923322 9 H 3.441887 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218497 3.781664 2.487757 1.344115 2.441274 12 H 4.925840 4.228990 2.780767 2.146827 3.455226 13 H 4.876706 4.664011 3.487909 2.136971 2.699902 14 S 4.908525 4.189767 3.216437 3.216351 4.189564 15 O 6.104533 5.241098 4.071309 4.071453 5.241250 16 O 4.742827 4.290004 3.740884 3.740790 4.289749 17 C 3.674565 2.441272 1.344115 2.487758 3.781664 18 H 4.604736 3.455228 2.146831 2.780775 4.228999 19 H 4.041995 2.699900 2.136971 3.487911 4.664011 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441887 2.492943 0.000000 9 H 2.129738 4.305727 5.013460 0.000000 10 H 1.089287 2.458287 4.305727 2.492943 0.000000 11 C 3.674565 5.305538 4.659990 2.637240 4.572868 12 H 4.604731 6.009951 4.934368 3.718387 5.564206 13 H 4.041996 5.935702 5.614538 2.434848 4.762624 14 S 4.908427 5.813747 4.659583 4.659248 5.813595 15 O 6.104593 7.049249 5.619956 5.620196 7.049326 16 O 4.742696 5.490380 4.752005 4.751581 5.490171 17 C 4.218497 4.572867 2.637238 4.659990 5.305538 18 H 4.925848 5.564211 3.718385 4.934378 6.009960 19 H 4.876706 4.762623 2.434844 5.614538 5.935701 11 12 13 14 15 11 C 0.000000 12 H 1.081386 0.000000 13 H 1.080554 1.798274 0.000000 14 S 3.117878 2.996287 3.745281 0.000000 15 O 3.574414 3.038729 4.130333 1.406101 0.000000 16 O 3.971379 4.147637 4.481543 1.404040 2.641395 17 C 2.944169 2.710765 4.024683 3.117954 3.574005 18 H 2.710770 2.098679 3.734691 2.996214 3.038255 19 H 4.024685 3.734687 5.105170 3.745451 4.129773 16 17 18 19 16 O 0.000000 17 C 3.971449 0.000000 18 H 4.147560 1.081387 0.000000 19 H 4.481716 1.080555 1.798271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6116005 0.6149245 0.6141925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1480351397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110974456090E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064085 -0.000007812 0.000132134 2 6 0.000134023 0.000010276 -0.000143955 3 6 0.000288646 -0.000005241 -0.000397295 4 6 0.000288667 0.000005031 -0.000397389 5 6 0.000134013 -0.000010353 -0.000144044 6 6 -0.000064100 0.000007873 0.000132078 7 1 -0.000022016 0.000001676 0.000026426 8 1 0.000012891 0.000001196 -0.000015652 9 1 0.000012890 -0.000001203 -0.000015660 10 1 -0.000022020 -0.000001663 0.000026424 11 6 0.000426991 -0.000014076 -0.000611863 12 1 0.000042930 -0.000002717 -0.000060670 13 1 0.000036891 -0.000001552 -0.000057006 14 16 -0.000697908 0.000001579 0.001244114 15 8 -0.000090459 -0.000000390 0.000242712 16 8 -0.000923988 -0.000000565 0.000768928 17 6 0.000426846 0.000013737 -0.000611650 18 1 0.000042913 0.000002684 -0.000060650 19 1 0.000036877 0.000001520 -0.000056982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244114 RMS 0.000304561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.57483 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876016 -0.729126 0.503949 2 6 0 1.898247 -1.416659 -0.116476 3 6 0 0.798773 -0.744435 -0.830029 4 6 0 0.798816 0.744022 -0.830323 5 6 0 1.898263 1.416465 -0.116935 6 6 0 2.876015 0.729121 0.503727 7 1 0 3.690490 -1.229055 1.026671 8 1 0 1.882624 -2.506831 -0.119507 9 1 0 1.882642 2.506636 -0.120299 10 1 0 3.690475 1.229210 1.026319 11 6 0 -0.152301 1.471620 -1.440647 12 1 0 -0.973148 1.048139 -2.002989 13 1 0 -0.162799 2.552077 -1.441147 14 16 0 -1.980148 0.000358 0.644331 15 8 0 -3.151529 -0.000357 -0.133457 16 8 0 -1.583133 0.000640 1.991103 17 6 0 -0.152447 -1.472220 -1.439967 18 1 0 -0.973338 -1.048921 -2.002384 19 1 0 -0.163008 -2.552678 -1.440037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346722 0.000000 3 C 2.468739 1.473054 0.000000 4 C 2.874928 2.527226 1.488457 0.000000 5 C 2.438249 2.833123 2.527226 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470479 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923328 9 H 3.441894 3.923328 3.499707 2.187606 1.090289 10 H 2.184329 3.393918 3.962732 3.470478 2.134037 11 C 4.218464 3.781577 2.487628 1.344067 2.441325 12 H 4.925390 4.228364 2.780082 2.146506 3.455122 13 H 4.876894 4.664068 3.487847 2.137024 2.700210 14 S 4.912656 4.198656 3.232778 3.232689 4.198447 15 O 6.104809 5.244658 4.079675 4.079822 5.244813 16 O 4.756910 4.309365 3.766616 3.766529 4.309119 17 C 3.674587 2.441324 1.344066 2.487629 3.781577 18 H 4.604509 3.455124 2.146510 2.780090 4.228373 19 H 4.042288 2.700208 2.137025 3.487849 4.664068 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129732 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674588 5.305501 4.659872 2.637341 4.572921 12 H 4.604504 6.009490 4.933635 3.718504 5.564070 13 H 4.042289 5.935901 5.614539 2.435269 4.762992 14 S 4.912554 5.814962 4.668025 4.667680 5.814805 15 O 6.104870 7.047611 5.623638 5.623883 7.047690 16 O 4.756782 5.500307 4.770069 4.769657 5.500103 17 C 4.218464 4.572920 2.637338 4.659872 5.305501 18 H 4.925398 5.564074 3.718501 4.933645 6.009499 19 H 4.876893 4.762990 2.435265 5.614539 5.935901 11 12 13 14 15 11 C 0.000000 12 H 1.081367 0.000000 13 H 1.080508 1.798378 0.000000 14 S 3.138912 3.019966 3.763409 0.000000 15 O 3.587594 3.056115 4.142159 1.406089 0.000000 16 O 3.998497 4.173980 4.506387 1.404072 2.640762 17 C 2.943841 2.709751 4.024311 3.138993 3.587177 18 H 2.709756 2.097060 3.733517 3.019893 3.055632 19 H 4.024312 3.733513 5.104755 3.763586 4.141587 16 17 18 19 16 O 0.000000 17 C 3.998552 0.000000 18 H 4.173891 1.081368 0.000000 19 H 4.506541 1.080509 1.798375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6013618 0.6127153 0.6119290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8488855803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112332037726E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056621 -0.000007245 0.000117236 2 6 0.000126980 0.000009891 -0.000135883 3 6 0.000274145 -0.000005269 -0.000374701 4 6 0.000274169 0.000005076 -0.000374792 5 6 0.000126974 -0.000009968 -0.000135963 6 6 -0.000056637 0.000007298 0.000117191 7 1 -0.000020340 0.000001584 0.000023909 8 1 0.000012050 0.000001125 -0.000014464 9 1 0.000012050 -0.000001132 -0.000014477 10 1 -0.000020343 -0.000001571 0.000023904 11 6 0.000407965 -0.000012583 -0.000577644 12 1 0.000041537 -0.000002222 -0.000057860 13 1 0.000035195 -0.000001331 -0.000053426 14 16 -0.000673257 0.000001629 0.001192043 15 8 -0.000076145 -0.000000439 0.000221081 16 8 -0.000892214 -0.000000604 0.000732497 17 6 0.000407800 0.000012268 -0.000577413 18 1 0.000041518 0.000002191 -0.000057840 19 1 0.000035175 0.000001301 -0.000053397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192043 RMS 0.000290713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004544305 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.81921 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875118 -0.729131 0.506321 2 6 0 1.900631 -1.416660 -0.119240 3 6 0 0.804186 -0.744432 -0.837457 4 6 0 0.804230 0.744015 -0.837753 5 6 0 1.900648 1.416465 -0.119700 6 6 0 2.875118 0.729127 0.506098 7 1 0 3.687031 -1.229043 1.033017 8 1 0 1.885387 -2.506833 -0.122921 9 1 0 1.885404 2.506635 -0.123716 10 1 0 3.687016 1.229201 1.032664 11 6 0 -0.144257 1.471475 -1.452221 12 1 0 -0.963660 1.047410 -2.016195 13 1 0 -0.154543 2.551891 -1.453726 14 16 0 -1.985185 0.000371 0.653145 15 8 0 -3.152743 -0.000364 -0.130347 16 8 0 -1.596420 0.000630 2.002353 17 6 0 -0.144408 -1.472081 -1.451536 18 1 0 -0.963855 -1.048200 -2.015584 19 1 0 -0.154757 -2.552498 -1.452608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438253 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470493 3.962737 3.393912 8 H 2.129727 1.090285 2.187605 3.499700 3.923328 9 H 3.441899 3.923328 3.499700 2.187605 1.090285 10 H 2.184325 3.393911 3.962737 3.470493 2.134039 11 C 4.218434 3.781499 2.487513 1.344023 2.441367 12 H 4.924978 4.227794 2.779460 2.146208 3.455018 13 H 4.877062 4.664118 3.487792 2.137073 2.700486 14 S 4.916938 4.207627 3.249187 3.249094 4.207411 15 O 6.105044 5.248105 4.087900 4.088050 5.248264 16 O 4.771302 4.328884 3.792433 3.792353 4.328647 17 C 3.674604 2.441366 1.344022 2.487514 3.781499 18 H 4.604294 3.455020 2.146212 2.779468 4.227803 19 H 4.042551 2.700485 2.137074 3.487793 4.664118 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441899 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458244 4.305716 2.492962 0.000000 11 C 3.674605 5.305467 4.659767 2.637424 4.572964 12 H 4.604289 6.009065 4.932970 3.718599 5.563935 13 H 4.042551 5.936080 5.614538 2.435643 4.763320 14 S 4.916833 5.816339 4.676502 4.676145 5.816177 15 O 6.105106 7.045962 5.627183 5.627434 7.046043 16 O 4.771178 5.510587 4.788229 4.787832 5.510388 17 C 4.218434 4.572963 2.637422 4.659767 5.305467 18 H 4.924985 5.563939 3.718597 4.932980 6.009073 19 H 4.877062 4.763318 2.435640 5.614538 5.936079 11 12 13 14 15 11 C 0.000000 12 H 1.081350 0.000000 13 H 1.080465 1.798472 0.000000 14 S 3.160020 3.043875 3.781587 0.000000 15 O 3.600645 3.073489 4.153858 1.406077 0.000000 16 O 4.025698 4.200578 4.531271 1.404101 2.640180 17 C 2.943557 2.708847 4.023985 3.160104 3.600218 18 H 2.708852 2.095610 3.732468 3.043802 3.072996 19 H 4.023987 3.732464 5.104388 3.781772 4.153273 16 17 18 19 16 O 0.000000 17 C 4.025738 0.000000 18 H 4.200477 1.081351 0.000000 19 H 4.531403 1.080466 1.798470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5913039 0.6112059 0.6089345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5511324047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000353 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113626544945E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050090 -0.000006770 0.000104344 2 6 0.000120880 0.000009522 -0.000128927 3 6 0.000261297 -0.000005278 -0.000354716 4 6 0.000261328 0.000005101 -0.000354809 5 6 0.000120882 -0.000009595 -0.000129013 6 6 -0.000050108 0.000006817 0.000104310 7 1 -0.000018857 0.000001499 0.000021724 8 1 0.000011326 0.000001062 -0.000013463 9 1 0.000011325 -0.000001069 -0.000013474 10 1 -0.000018861 -0.000001489 0.000021720 11 6 0.000390866 -0.000011409 -0.000547118 12 1 0.000040265 -0.000001819 -0.000055249 13 1 0.000033664 -0.000001153 -0.000050258 14 16 -0.000650840 0.000001689 0.001144888 15 8 -0.000063669 -0.000000487 0.000202843 16 8 -0.000863973 -0.000000647 0.000699512 17 6 0.000390678 0.000011114 -0.000546863 18 1 0.000040243 0.000001788 -0.000055225 19 1 0.000033643 0.000001125 -0.000050228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144888 RMS 0.000278348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004592776 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.06359 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874298 -0.729135 0.508539 2 6 0 1.903018 -1.416660 -0.121985 3 6 0 0.809596 -0.744428 -0.844818 4 6 0 0.809641 0.744007 -0.845115 5 6 0 1.903034 1.416462 -0.122447 6 6 0 2.874297 0.729132 0.508316 7 1 0 3.683695 -1.229033 1.039098 8 1 0 1.888118 -2.506831 -0.126250 9 1 0 1.888135 2.506632 -0.127049 10 1 0 3.683678 1.229193 1.038744 11 6 0 -0.136198 1.471349 -1.463703 12 1 0 -0.954080 1.046755 -2.029451 13 1 0 -0.146281 2.551725 -1.466119 14 16 0 -1.990272 0.000385 0.662003 15 8 0 -3.153842 -0.000373 -0.127377 16 8 0 -1.609882 0.000620 2.013624 17 6 0 -0.136352 -1.471961 -1.463012 18 1 0 -0.954280 -1.047552 -2.028834 19 1 0 -0.146501 -2.552338 -1.464993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.468766 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346713 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923324 9 H 3.441901 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393903 3.962743 3.470507 2.134040 11 C 4.218407 3.781428 2.487411 1.343982 2.441402 12 H 4.924598 4.227275 2.778893 2.145931 3.454917 13 H 4.877214 4.664161 3.487741 2.137118 2.700734 14 S 4.921361 4.216676 3.265657 3.265561 4.216452 15 O 6.105240 5.251450 4.095995 4.096150 5.251613 16 O 4.785990 4.348560 3.818332 3.818260 4.348332 17 C 3.674618 2.441401 1.343982 2.487411 3.781428 18 H 4.604092 3.454919 2.145935 2.778901 4.227283 19 H 4.042786 2.700733 2.137119 3.487742 4.664161 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441901 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458225 4.305708 2.492970 0.000000 11 C 3.674619 5.305436 4.659673 2.637495 4.573000 12 H 4.604087 6.008674 4.932366 3.718678 5.563803 13 H 4.042787 5.936240 5.614536 2.435978 4.763614 14 S 4.921252 5.817866 4.685016 4.684647 5.817698 15 O 6.105304 7.044301 5.630603 5.630861 7.044384 16 O 4.785870 5.521205 4.806493 4.806111 5.521011 17 C 4.218406 4.572999 2.637492 4.659673 5.305435 18 H 4.924606 5.563807 3.718676 4.932376 6.008682 19 H 4.877213 4.763612 2.435975 5.614536 5.936240 11 12 13 14 15 11 C 0.000000 12 H 1.081334 0.000000 13 H 1.080425 1.798560 0.000000 14 S 3.181187 3.067981 3.799808 0.000000 15 O 3.613572 3.090843 4.165435 1.406064 0.000000 16 O 4.052974 4.227403 4.556191 1.404129 2.639640 17 C 2.943310 2.708037 4.023699 3.181275 3.613134 18 H 2.708042 2.094307 3.731528 3.067907 3.090338 19 H 4.023700 3.731524 5.104063 3.799999 4.164834 16 17 18 19 16 O 0.000000 17 C 4.052997 0.000000 18 H 4.227286 1.081335 0.000000 19 H 4.556298 1.080426 1.798557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5814297 0.6096650 0.6059414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2548814903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000357 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114864749989E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044418 -0.000006329 0.000093201 2 6 0.000115565 0.000009171 -0.000122954 3 6 0.000249903 -0.000005272 -0.000336985 4 6 0.000249940 0.000005108 -0.000337090 5 6 0.000115568 -0.000009240 -0.000123027 6 6 -0.000044431 0.000006370 0.000093162 7 1 -0.000017559 0.000001423 0.000019830 8 1 0.000010706 0.000001008 -0.000012612 9 1 0.000010705 -0.000001015 -0.000012623 10 1 -0.000017564 -0.000001413 0.000019829 11 6 0.000375366 -0.000010483 -0.000519711 12 1 0.000039088 -0.000001491 -0.000052810 13 1 0.000032274 -0.000001009 -0.000047442 14 16 -0.000630180 0.000001754 0.001101936 15 8 -0.000052755 -0.000000535 0.000187475 16 8 -0.000838679 -0.000000695 0.000669451 17 6 0.000375154 0.000010202 -0.000519435 18 1 0.000039065 0.000001463 -0.000052786 19 1 0.000032251 0.000000983 -0.000047409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101936 RMS 0.000267231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.004656720 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.30797 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873549 -0.729139 0.510616 2 6 0 1.905408 -1.416657 -0.124717 3 6 0 0.815005 -0.744422 -0.852116 4 6 0 0.815051 0.743998 -0.852415 5 6 0 1.905425 1.416458 -0.125181 6 6 0 2.873548 0.729137 0.510392 7 1 0 3.680469 -1.229022 1.044935 8 1 0 1.890824 -2.506827 -0.129510 9 1 0 1.890841 2.506626 -0.130312 10 1 0 3.680452 1.229185 1.044581 11 6 0 -0.128125 1.471238 -1.475093 12 1 0 -0.944421 1.046164 -2.042740 13 1 0 -0.138017 2.551576 -1.478336 14 16 0 -1.995404 0.000400 0.670897 15 8 0 -3.154833 -0.000382 -0.124531 16 8 0 -1.623514 0.000608 2.024910 17 6 0 -0.128284 -1.471856 -1.474395 18 1 0 -0.944627 -1.046968 -2.042115 19 1 0 -0.138243 -2.552196 -1.477200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438256 2.833115 2.527222 1.473087 0.000000 6 C 1.458276 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962748 3.393895 8 H 2.129715 1.090278 2.187604 3.499677 3.923315 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962748 3.470522 2.134042 11 C 4.218382 3.781364 2.487317 1.343945 2.441432 12 H 4.924249 4.226799 2.778375 2.145675 3.454819 13 H 4.877351 4.664198 3.487694 2.137161 2.700958 14 S 4.925913 4.225800 3.282184 3.282084 4.225568 15 O 6.105398 5.254700 4.103972 4.104132 5.254869 16 O 4.800958 4.368390 3.844310 3.844246 4.368173 17 C 3.674630 2.441430 1.343945 2.487318 3.781364 18 H 4.603903 3.454821 2.145679 2.778383 4.226807 19 H 4.042999 2.700957 2.137161 3.487695 4.664198 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492978 0.000000 9 H 2.129714 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674630 5.305407 4.659587 2.637553 4.573030 12 H 4.603898 6.008313 4.931816 3.718742 5.563677 13 H 4.043000 5.936385 5.614532 2.436279 4.763878 14 S 4.925801 5.819529 4.693570 4.693187 5.819355 15 O 6.105465 7.042625 5.633910 5.634177 7.042711 16 O 4.800842 5.532141 4.824865 4.824500 5.531953 17 C 4.218382 4.573029 2.637551 4.659587 5.305406 18 H 4.924256 5.563680 3.718740 4.931825 6.008321 19 H 4.877351 4.763877 2.436276 5.614532 5.936384 11 12 13 14 15 11 C 0.000000 12 H 1.081319 0.000000 13 H 1.080388 1.798640 0.000000 14 S 3.202400 3.092250 3.818061 0.000000 15 O 3.626381 3.108167 4.176895 1.406052 0.000000 16 O 4.080314 4.254424 4.581143 1.404155 2.639134 17 C 2.943095 2.707309 4.023446 3.202492 3.625930 18 H 2.707314 2.093132 3.730681 3.092175 3.107649 19 H 4.023447 3.730677 5.103772 3.818260 4.176276 16 17 18 19 16 O 0.000000 17 C 4.080318 0.000000 18 H 4.254291 1.081320 0.000000 19 H 4.581223 1.080389 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5717411 0.6080933 0.6029511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9602339177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116052322963E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039528 -0.000005977 0.000083518 2 6 0.000110920 0.000008851 -0.000117760 3 6 0.000239702 -0.000005258 -0.000321155 4 6 0.000239747 0.000005107 -0.000321269 5 6 0.000110926 -0.000008917 -0.000117836 6 6 -0.000039542 0.000006013 0.000083489 7 1 -0.000016423 0.000001358 0.000018180 8 1 0.000010170 0.000000960 -0.000011891 9 1 0.000010171 -0.000000967 -0.000011902 10 1 -0.000016426 -0.000001349 0.000018177 11 6 0.000361194 -0.000009746 -0.000494923 12 1 0.000037986 -0.000001227 -0.000050526 13 1 0.000031000 -0.000000895 -0.000044922 14 16 -0.000610906 0.000001829 0.001062557 15 8 -0.000043117 -0.000000585 0.000174464 16 8 -0.000815775 -0.000000747 0.000641817 17 6 0.000360965 0.000009481 -0.000494633 18 1 0.000037960 0.000001201 -0.000050499 19 1 0.000030974 0.000000869 -0.000044886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062557 RMS 0.000257149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004742860 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.55235 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872866 -0.729142 0.512563 2 6 0 1.907805 -1.416653 -0.127442 3 6 0 0.820416 -0.744416 -0.859357 4 6 0 0.820463 0.743988 -0.859659 5 6 0 1.907822 1.416452 -0.127908 6 6 0 2.872864 0.729140 0.512338 7 1 0 3.677344 -1.229013 1.050552 8 1 0 1.893512 -2.506821 -0.132715 9 1 0 1.893529 2.506619 -0.133519 10 1 0 3.677326 1.229178 1.050197 11 6 0 -0.120044 1.471140 -1.486391 12 1 0 -0.934694 1.045627 -2.056043 13 1 0 -0.129756 2.551442 -1.490386 14 16 0 -2.000575 0.000416 0.679823 15 8 0 -3.155721 -0.000393 -0.121792 16 8 0 -1.637313 0.000594 2.036203 17 6 0 -0.120208 -1.471764 -1.485686 18 1 0 -0.934907 -1.046438 -2.055410 19 1 0 -0.129989 -2.552067 -1.489240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.468795 1.473098 0.000000 4 C 2.874971 2.527217 1.488404 0.000000 5 C 2.438255 2.833105 2.527217 1.473098 0.000000 6 C 1.458282 2.438254 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470537 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090274 10 H 2.184313 3.393885 3.962752 3.470537 2.134045 11 C 4.218360 3.781304 2.487232 1.343911 2.441456 12 H 4.923927 4.226361 2.777899 2.145437 3.454724 13 H 4.877476 4.664231 3.487650 2.137200 2.701161 14 S 4.930584 4.234997 3.298763 3.298660 4.234756 15 O 6.105517 5.257863 4.111841 4.112006 5.258038 16 O 4.816192 4.388373 3.870366 3.870311 4.388168 17 C 3.674639 2.441455 1.343910 2.487233 3.781304 18 H 4.603726 3.454726 2.145441 2.777907 4.226370 19 H 4.043193 2.701160 2.137200 3.487651 4.664231 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492985 0.000000 9 H 2.129708 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674640 5.305380 4.659508 2.637604 4.573056 12 H 4.603721 6.007980 4.931311 3.718795 5.563555 13 H 4.043194 5.936515 5.614526 2.436551 4.764118 14 S 4.930466 5.821315 4.702166 4.701768 5.821134 15 O 6.105586 7.040929 5.637114 5.637390 7.041018 16 O 4.816082 5.543377 4.843352 4.843005 5.543196 17 C 4.218360 4.573055 2.637601 4.659508 5.305380 18 H 4.923934 5.563559 3.718793 4.931320 6.007987 19 H 4.877475 4.764116 2.436547 5.614526 5.936515 11 12 13 14 15 11 C 0.000000 12 H 1.081305 0.000000 13 H 1.080353 1.798713 0.000000 14 S 3.223648 3.116654 3.836340 0.000000 15 O 3.639076 3.125451 4.188242 1.406040 0.000000 16 O 4.107709 4.281617 4.606124 1.404182 2.638656 17 C 2.942904 2.706650 4.023220 3.223743 3.638609 18 H 2.706655 2.092065 3.729914 3.116577 3.124917 19 H 4.023221 3.729909 5.103509 3.836547 4.187602 16 17 18 19 16 O 0.000000 17 C 4.107693 0.000000 18 H 4.281466 1.081306 0.000000 19 H 4.606175 1.080354 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5622389 0.6064919 0.5999647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6672877358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117193913844E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035312 -0.000005658 0.000075076 2 6 0.000106797 0.000008560 -0.000113221 3 6 0.000230492 -0.000005226 -0.000306888 4 6 0.000230542 0.000005088 -0.000307002 5 6 0.000106806 -0.000008624 -0.000113296 6 6 -0.000035321 0.000005689 0.000075041 7 1 -0.000015429 0.000001299 0.000016733 8 1 0.000009704 0.000000920 -0.000011277 9 1 0.000009706 -0.000000927 -0.000011288 10 1 -0.000015432 -0.000001291 0.000016730 11 6 0.000348092 -0.000009159 -0.000472306 12 1 0.000036940 -0.000001014 -0.000048377 13 1 0.000029817 -0.000000802 -0.000042643 14 16 -0.000592678 0.000001911 0.001026130 15 8 -0.000034504 -0.000000638 0.000163363 16 8 -0.000794762 -0.000000802 0.000616173 17 6 0.000347844 0.000008909 -0.000471994 18 1 0.000036912 0.000000988 -0.000048349 19 1 0.000029788 0.000000777 -0.000042604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026130 RMS 0.000247907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004849096 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.79673 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872241 -0.729145 0.514390 2 6 0 1.910211 -1.416647 -0.130164 3 6 0 0.825828 -0.744409 -0.866546 4 6 0 0.825877 0.743977 -0.866850 5 6 0 1.910229 1.416445 -0.130632 6 6 0 2.872239 0.729144 0.514164 7 1 0 3.674309 -1.229004 1.055966 8 1 0 1.896187 -2.506813 -0.135876 9 1 0 1.896205 2.506609 -0.136684 10 1 0 3.674291 1.229172 1.055610 11 6 0 -0.111957 1.471052 -1.497598 12 1 0 -0.924910 1.045137 -2.069345 13 1 0 -0.121501 2.551319 -1.502278 14 16 0 -2.005779 0.000434 0.688775 15 8 0 -3.156511 -0.000405 -0.119147 16 8 0 -1.651274 0.000579 2.047499 17 6 0 -0.112127 -1.471681 -1.496885 18 1 0 -0.925130 -1.045954 -2.068703 19 1 0 -0.121743 -2.551950 -1.501119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468810 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468810 1.346704 7 H 1.089255 2.134047 3.470552 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499646 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781249 2.487154 1.343879 2.441477 12 H 4.923629 4.225958 2.777461 2.145215 3.454633 13 H 4.877590 4.664258 3.487608 2.137236 2.701347 14 S 4.935360 4.244262 3.315390 3.315283 4.244011 15 O 6.105594 5.260944 4.119608 4.119779 5.261126 16 O 4.831678 4.408506 3.896499 3.896454 4.408314 17 C 3.674648 2.441476 1.343879 2.487154 3.781248 18 H 4.603560 3.454635 2.145219 2.777469 4.225966 19 H 4.043370 2.701346 2.137237 3.487610 4.664259 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129702 4.305679 5.013423 0.000000 10 H 1.089255 2.458175 4.305679 2.492991 0.000000 11 C 3.674649 5.305356 4.659435 2.637647 4.573078 12 H 4.603555 6.007671 4.930846 3.718840 5.563440 13 H 4.043370 5.936634 5.614519 2.436798 4.764336 14 S 4.935238 5.823208 4.710804 4.710390 5.823019 15 O 6.105666 7.039208 5.640223 5.640511 7.039301 16 O 4.831573 5.554895 4.861957 4.861630 5.554721 17 C 4.218340 4.573077 2.637644 4.659435 5.305355 18 H 4.923636 5.563444 3.718838 4.930856 6.007678 19 H 4.877589 4.764335 2.436794 5.614519 5.936634 11 12 13 14 15 11 C 0.000000 12 H 1.081291 0.000000 13 H 1.080320 1.798782 0.000000 14 S 3.244920 3.141164 3.854637 0.000000 15 O 3.651660 3.142686 4.199479 1.406031 0.000000 16 O 4.135154 4.308957 4.631133 1.404209 2.638198 17 C 2.942733 2.706049 4.023014 3.245019 3.651176 18 H 2.706055 2.091092 3.729214 3.141085 3.142134 19 H 4.023016 3.729209 5.103270 3.854853 4.198815 16 17 18 19 16 O 0.000000 17 C 4.135116 0.000000 18 H 4.308786 1.081292 0.000000 19 H 4.631152 1.080321 1.798779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5529232 0.6048617 0.5969834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3761338560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118293270299E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031687 -0.000005394 0.000067638 2 6 0.000103099 0.000008291 -0.000109187 3 6 0.000222045 -0.000005190 -0.000293867 4 6 0.000222089 0.000005056 -0.000293986 5 6 0.000103123 -0.000008351 -0.000109266 6 6 -0.000031697 0.000005423 0.000067608 7 1 -0.000014555 0.000001249 0.000015449 8 1 0.000009301 0.000000886 -0.000010749 9 1 0.000009302 -0.000000891 -0.000010759 10 1 -0.000014557 -0.000001241 0.000015444 11 6 0.000335845 -0.000008688 -0.000451455 12 1 0.000035924 -0.000000838 -0.000046335 13 1 0.000028716 -0.000000728 -0.000040569 14 16 -0.000575215 0.000002002 0.000992104 15 8 -0.000026683 -0.000000691 0.000153779 16 8 -0.000775199 -0.000000863 0.000592104 17 6 0.000335570 0.000008448 -0.000451123 18 1 0.000035894 0.000000814 -0.000046302 19 1 0.000028683 0.000000706 -0.000040528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992104 RMS 0.000239332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 47 Maximum DWI gradient std dev = 0.004977496 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.04111 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871670 -0.729147 0.516106 2 6 0 1.912627 -1.416640 -0.132889 3 6 0 0.831244 -0.744401 -0.873688 4 6 0 0.831295 0.743966 -0.873995 5 6 0 1.912645 1.416437 -0.133359 6 6 0 2.871668 0.729147 0.515880 7 1 0 3.671355 -1.228995 1.061195 8 1 0 1.898856 -2.506805 -0.139007 9 1 0 1.898874 2.506599 -0.139818 10 1 0 3.671336 1.229165 1.060838 11 6 0 -0.103867 1.470971 -1.508715 12 1 0 -0.915080 1.044687 -2.082632 13 1 0 -0.113256 2.551206 -1.514019 14 16 0 -2.011010 0.000453 0.697750 15 8 0 -3.157203 -0.000419 -0.116585 16 8 0 -1.665396 0.000563 2.058792 17 6 0 -0.104044 -1.471606 -1.507993 18 1 0 -0.915308 -1.045510 -2.081980 19 1 0 -0.113507 -2.551843 -1.512848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488367 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393866 3.962761 3.470566 2.134050 11 C 4.218322 3.781196 2.487080 1.343851 2.441496 12 H 4.923352 4.225584 2.777054 2.145008 3.454547 13 H 4.877694 4.664282 3.487568 2.137270 2.701517 14 S 4.940230 4.253592 3.332062 3.331950 4.253331 15 O 6.105625 5.263946 4.127278 4.127456 5.264135 16 O 4.847404 4.428790 3.922706 3.922672 4.428612 17 C 3.674656 2.441494 1.343850 2.487081 3.781196 18 H 4.603405 3.454549 2.145013 2.777062 4.225592 19 H 4.043533 2.701516 2.137271 3.487569 4.664282 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129696 4.305669 5.013404 0.000000 10 H 1.089250 2.458160 4.305669 2.492997 0.000000 11 C 3.674657 5.305333 4.659367 2.637684 4.573099 12 H 4.603400 6.007384 4.930416 3.718878 5.563330 13 H 4.043533 5.936743 5.614510 2.437024 4.764537 14 S 4.940103 5.825196 4.719486 4.719055 5.824999 15 O 6.105699 7.037455 5.643244 5.643544 7.037552 16 O 4.847305 5.566680 4.880686 4.880382 5.566514 17 C 4.218321 4.573098 2.637682 4.659367 5.305332 18 H 4.923360 5.563334 3.718876 4.930425 6.007391 19 H 4.877694 4.764536 2.437021 5.614510 5.936743 11 12 13 14 15 11 C 0.000000 12 H 1.081279 0.000000 13 H 1.080289 1.798845 0.000000 14 S 3.266207 3.165757 3.872949 0.000000 15 O 3.664133 3.159858 4.210608 1.406023 0.000000 16 O 4.162641 4.336423 4.656168 1.404238 2.637756 17 C 2.942577 2.705497 4.022826 3.266310 3.663631 18 H 2.705503 2.090197 3.728570 3.165676 3.159286 19 H 4.022828 3.728565 5.103049 3.873174 4.209917 16 17 18 19 16 O 0.000000 17 C 4.162579 0.000000 18 H 4.336231 1.081280 0.000000 19 H 4.656152 1.080290 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437935 0.6032038 0.5940084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0868585832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000369 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119353340023E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028546 -0.000005164 0.000061032 2 6 0.000099731 0.000008048 -0.000105556 3 6 0.000214196 -0.000005127 -0.000281837 4 6 0.000214256 0.000005010 -0.000281964 5 6 0.000099753 -0.000008107 -0.000105640 6 6 -0.000028554 0.000005188 0.000061002 7 1 -0.000013779 0.000001205 0.000014299 8 1 0.000008936 0.000000855 -0.000010286 9 1 0.000008939 -0.000000861 -0.000010297 10 1 -0.000013781 -0.000001199 0.000014297 11 6 0.000324216 -0.000008300 -0.000432000 12 1 0.000034932 -0.000000696 -0.000044386 13 1 0.000027671 -0.000000667 -0.000038657 14 16 -0.000558278 0.000002102 0.000959978 15 8 -0.000019453 -0.000000746 0.000145367 16 8 -0.000756696 -0.000000930 0.000569261 17 6 0.000323919 0.000008071 -0.000431645 18 1 0.000034900 0.000000673 -0.000044353 19 1 0.000027637 0.000000646 -0.000038612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959978 RMS 0.000231274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005127316 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.28550 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871147 -0.729149 0.517720 2 6 0 1.915054 -1.416633 -0.135619 3 6 0 0.836665 -0.744393 -0.880786 4 6 0 0.836717 0.743954 -0.881097 5 6 0 1.915073 1.416428 -0.136091 6 6 0 2.871145 0.729149 0.517493 7 1 0 3.668472 -1.228987 1.066254 8 1 0 1.901521 -2.506795 -0.142115 9 1 0 1.901541 2.506588 -0.142930 10 1 0 3.668452 1.229159 1.065896 11 6 0 -0.095778 1.470896 -1.519744 12 1 0 -0.905213 1.044269 -2.095891 13 1 0 -0.105022 2.551100 -1.525618 14 16 0 -2.016264 0.000474 0.706746 15 8 0 -3.157798 -0.000434 -0.114098 16 8 0 -1.679676 0.000544 2.070080 17 6 0 -0.095962 -1.471536 -1.519012 18 1 0 -0.905450 -1.045100 -2.095227 19 1 0 -0.105284 -2.551743 -1.524432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833061 2.527189 1.473128 0.000000 6 C 1.458298 2.438246 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470581 3.962765 3.393857 8 H 2.129691 1.090266 2.187605 3.499610 3.923252 9 H 3.441887 3.923251 3.499610 2.187606 1.090265 10 H 2.184299 3.393856 3.962765 3.470581 2.134053 11 C 4.218305 3.781147 2.487010 1.343824 2.441512 12 H 4.923095 4.225235 2.776675 2.144815 3.454465 13 H 4.877791 4.664302 3.487529 2.137302 2.701675 14 S 4.945186 4.262984 3.348774 3.348658 4.262711 15 O 6.105604 5.266869 4.134854 4.135040 5.267068 16 O 4.863359 4.449223 3.948989 3.948967 4.449060 17 C 3.674664 2.441511 1.343823 2.487011 3.781147 18 H 4.603260 3.454467 2.144820 2.776683 4.225243 19 H 4.043684 2.701674 2.137302 3.487530 4.664302 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013383 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659302 2.637718 4.573117 12 H 4.603255 6.007116 4.930015 3.718911 5.563227 13 H 4.043684 5.936844 5.614499 2.437233 4.764723 14 S 4.945053 5.827267 4.728213 4.727764 5.827062 15 O 6.105682 7.035662 5.646180 5.646494 7.035764 16 O 4.863266 5.578719 4.899544 4.899263 5.578562 17 C 4.218305 4.573116 2.637716 4.659302 5.305311 18 H 4.923102 5.563231 3.718909 4.930025 6.007124 19 H 4.877791 4.764722 2.437229 5.614500 5.936843 11 12 13 14 15 11 C 0.000000 12 H 1.081268 0.000000 13 H 1.080260 1.798904 0.000000 14 S 3.287501 3.190410 3.891271 0.000000 15 O 3.676495 3.176955 4.221629 1.406018 0.000000 16 O 4.190168 4.363997 4.681230 1.404269 2.637325 17 C 2.942432 2.704986 4.022652 3.287609 3.675971 18 H 2.704992 2.089369 3.727974 3.190327 3.176361 19 H 4.022653 3.727969 5.102843 3.891505 4.220908 16 17 18 19 16 O 0.000000 17 C 4.190078 0.000000 18 H 4.363780 1.081269 0.000000 19 H 4.681175 1.080261 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5348490 0.6015193 0.5910408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7995432732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000371 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120376377316E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025808 -0.000004973 0.000055097 2 6 0.000096606 0.000007827 -0.000102228 3 6 0.000206776 -0.000005076 -0.000270565 4 6 0.000206842 0.000004967 -0.000270709 5 6 0.000096638 -0.000007884 -0.000102312 6 6 -0.000025814 0.000004996 0.000055068 7 1 -0.000013083 0.000001164 0.000013255 8 1 0.000008609 0.000000829 -0.000009878 9 1 0.000008612 -0.000000835 -0.000009887 10 1 -0.000013087 -0.000001158 0.000013252 11 6 0.000313048 -0.000007979 -0.000413627 12 1 0.000033945 -0.000000578 -0.000042509 13 1 0.000026673 -0.000000621 -0.000036876 14 16 -0.000541661 0.000002209 0.000929301 15 8 -0.000012648 -0.000000805 0.000137836 16 8 -0.000738926 -0.000001000 0.000547338 17 6 0.000312734 0.000007760 -0.000413255 18 1 0.000033909 0.000000556 -0.000042473 19 1 0.000026635 0.000000600 -0.000036828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929301 RMS 0.000223602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005300926 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.52988 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870668 -0.729150 0.519238 2 6 0 1.917494 -1.416625 -0.138359 3 6 0 0.842089 -0.744384 -0.887844 4 6 0 0.842144 0.743942 -0.888158 5 6 0 1.917513 1.416419 -0.138833 6 6 0 2.870666 0.729151 0.519011 7 1 0 3.665654 -1.228979 1.071154 8 1 0 1.904188 -2.506785 -0.145211 9 1 0 1.904209 2.506576 -0.146029 10 1 0 3.665634 1.229153 1.070796 11 6 0 -0.087693 1.470826 -1.530684 12 1 0 -0.895319 1.043880 -2.109108 13 1 0 -0.096804 2.551001 -1.537081 14 16 0 -2.021535 0.000497 0.715761 15 8 0 -3.158294 -0.000451 -0.111680 16 8 0 -1.694114 0.000523 2.081359 17 6 0 -0.087885 -1.471471 -1.529941 18 1 0 -0.895566 -1.044717 -2.108432 19 1 0 -0.097077 -2.551649 -1.535879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488325 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438242 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470595 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923231 3.499590 2.187606 1.090262 10 H 2.184294 3.393846 3.962768 3.470595 2.134057 11 C 4.218290 3.781099 2.486944 1.343799 2.441528 12 H 4.922854 4.224908 2.776321 2.144635 3.454387 13 H 4.877881 4.664319 3.487490 2.137332 2.701822 14 S 4.950217 4.272435 3.365522 3.365400 4.272150 15 O 6.105526 5.269714 4.142334 4.142528 5.269922 16 O 4.879537 4.469806 3.975346 3.975337 4.469660 17 C 3.674672 2.441527 1.343799 2.486944 3.781099 18 H 4.603124 3.454390 2.144639 2.776329 4.224917 19 H 4.043825 2.701821 2.137332 3.487491 4.664319 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129685 4.305647 5.013361 0.000000 10 H 1.089240 2.458132 4.305647 2.493008 0.000000 11 C 3.674672 5.305292 4.659239 2.637749 4.573135 12 H 4.603119 6.006865 4.929640 3.718940 5.563129 13 H 4.043826 5.936937 5.614487 2.437427 4.764897 14 S 4.950078 5.829411 4.736986 4.736516 5.829197 15 O 6.105608 7.033822 5.649032 5.649363 7.033930 16 O 4.879451 5.591002 4.918535 4.918281 5.590855 17 C 4.218289 4.573134 2.637747 4.659239 5.305291 18 H 4.922861 5.563133 3.718939 4.929650 6.006873 19 H 4.877881 4.764895 2.437424 5.614488 5.936937 11 12 13 14 15 11 C 0.000000 12 H 1.081257 0.000000 13 H 1.080232 1.798959 0.000000 14 S 3.308795 3.215104 3.909598 0.000000 15 O 3.688742 3.193963 4.232540 1.406016 0.000000 16 O 4.217728 4.391661 4.706319 1.404302 2.636902 17 C 2.942297 2.704509 4.022488 3.308907 3.688194 18 H 2.704516 2.088596 3.727418 3.215018 3.193344 19 H 4.022489 3.727413 5.102650 3.909842 4.231785 16 17 18 19 16 O 0.000000 17 C 4.217610 0.000000 18 H 4.391418 1.081258 0.000000 19 H 4.706222 1.080233 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5260889 0.5998093 0.5880819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5142648734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121364047806E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023393 -0.000004826 0.000049697 2 6 0.000093651 0.000007626 -0.000099109 3 6 0.000199670 -0.000005015 -0.000259866 4 6 0.000199738 0.000004914 -0.000260012 5 6 0.000093688 -0.000007679 -0.000099196 6 6 -0.000023397 0.000004845 0.000049664 7 1 -0.000012447 0.000001129 0.000012291 8 1 0.000008310 0.000000806 -0.000009511 9 1 0.000008314 -0.000000811 -0.000009522 10 1 -0.000012450 -0.000001123 0.000012288 11 6 0.000302186 -0.000007702 -0.000396081 12 1 0.000032956 -0.000000482 -0.000040693 13 1 0.000025696 -0.000000583 -0.000035188 14 16 -0.000525195 0.000002317 0.000899687 15 8 -0.000006127 -0.000000863 0.000130956 16 8 -0.000721618 -0.000001071 0.000526072 17 6 0.000301844 0.000007493 -0.000395684 18 1 0.000032918 0.000000462 -0.000040656 19 1 0.000025656 0.000000563 -0.000035139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899687 RMS 0.000216207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005501526 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.77426 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870230 -0.729151 0.520665 2 6 0 1.919946 -1.416616 -0.141111 3 6 0 0.847517 -0.744374 -0.894864 4 6 0 0.847575 0.743929 -0.895181 5 6 0 1.919967 1.416409 -0.141588 6 6 0 2.870228 0.729153 0.520437 7 1 0 3.662896 -1.228971 1.075905 8 1 0 1.906860 -2.506774 -0.148300 9 1 0 1.906882 2.506564 -0.149122 10 1 0 3.662875 1.229148 1.075547 11 6 0 -0.079615 1.470758 -1.541535 12 1 0 -0.885407 1.043514 -2.122273 13 1 0 -0.088604 2.550906 -1.548412 14 16 0 -2.026820 0.000521 0.724793 15 8 0 -3.158688 -0.000470 -0.109328 16 8 0 -1.708711 0.000501 2.092628 17 6 0 -0.079816 -1.471409 -1.540780 18 1 0 -0.885666 -1.044357 -2.121582 19 1 0 -0.088890 -2.551559 -1.547193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468870 1.473145 0.000000 4 C 2.875016 2.527164 1.488302 0.000000 5 C 2.438239 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468870 1.346697 7 H 1.089235 2.134060 3.470609 3.962770 3.393837 8 H 2.129681 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184288 3.393836 3.962770 3.470608 2.134060 11 C 4.218276 3.781053 2.486879 1.343777 2.441543 12 H 4.922628 4.224600 2.775986 2.144465 3.454314 13 H 4.877966 4.664333 3.487451 2.137360 2.701961 14 S 4.955318 4.281942 3.382302 3.382176 4.281644 15 O 6.105384 5.272476 4.149715 4.149919 5.272695 16 O 4.895932 4.490541 4.001780 4.001785 4.490414 17 C 3.674680 2.441542 1.343776 2.486880 3.781053 18 H 4.602996 3.454317 2.144470 2.775995 4.224609 19 H 4.043958 2.701960 2.137361 3.487453 4.664333 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493015 0.000000 9 H 2.129680 4.305636 5.013339 0.000000 10 H 1.089235 2.458119 4.305636 2.493014 0.000000 11 C 3.674680 5.305273 4.659179 2.637778 4.573152 12 H 4.602991 6.006629 4.929286 3.718967 5.563037 13 H 4.043959 5.937025 5.614474 2.437610 4.765060 14 S 4.955173 5.831621 4.745804 4.745312 5.831396 15 O 6.105471 7.031927 5.651801 5.652150 7.032041 16 O 4.895855 5.603525 4.937665 4.937439 5.603388 17 C 4.218275 4.573151 2.637776 4.659179 5.305272 18 H 4.922635 5.563041 3.718966 4.929296 6.006637 19 H 4.877965 4.765059 2.437606 5.614474 5.937024 11 12 13 14 15 11 C 0.000000 12 H 1.081247 0.000000 13 H 1.080207 1.799012 0.000000 14 S 3.330082 3.239821 3.927926 0.000000 15 O 3.700867 3.210864 4.243335 1.406017 0.000000 16 O 4.245321 4.419399 4.731436 1.404338 2.636483 17 C 2.942167 2.704061 4.022331 3.330199 3.700293 18 H 2.704067 2.087871 3.726895 3.239731 3.210217 19 H 4.022332 3.726890 5.102465 3.928181 4.242543 16 17 18 19 16 O 0.000000 17 C 4.245170 0.000000 18 H 4.419128 1.081248 0.000000 19 H 4.731292 1.080208 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5175123 0.5980747 0.5851325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2310968780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122317527301E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021221 -0.000004664 0.000044725 2 6 0.000090817 0.000007430 -0.000096159 3 6 0.000192747 -0.000004941 -0.000249552 4 6 0.000192823 0.000004849 -0.000249710 5 6 0.000090861 -0.000007483 -0.000096250 6 6 -0.000021223 0.000004684 0.000044691 7 1 -0.000011859 0.000001096 0.000011394 8 1 0.000008026 0.000000785 -0.000009172 9 1 0.000008032 -0.000000790 -0.000009184 10 1 -0.000011863 -0.000001091 0.000011392 11 6 0.000291486 -0.000007463 -0.000379133 12 1 0.000031953 -0.000000398 -0.000038917 13 1 0.000024753 -0.000000550 -0.000033587 14 16 -0.000508787 0.000002437 0.000870838 15 8 0.000000259 -0.000000925 0.000124553 16 8 -0.000704548 -0.000001148 0.000505199 17 6 0.000291125 0.000007263 -0.000378718 18 1 0.000031911 0.000000378 -0.000038878 19 1 0.000024709 0.000000531 -0.000033534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870838 RMS 0.000209000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005727629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.01864 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869830 -0.729152 0.522003 2 6 0 1.922412 -1.416608 -0.143878 3 6 0 0.852948 -0.744364 -0.901846 4 6 0 0.853009 0.743915 -0.902167 5 6 0 1.922434 1.416399 -0.144357 6 6 0 2.869828 0.729154 0.521774 7 1 0 3.660194 -1.228964 1.080513 8 1 0 1.909538 -2.506763 -0.151390 9 1 0 1.909562 2.506552 -0.152216 10 1 0 3.660173 1.229142 1.080155 11 6 0 -0.071547 1.470694 -1.552296 12 1 0 -0.875487 1.043168 -2.135373 13 1 0 -0.080424 2.550815 -1.559616 14 16 0 -2.032114 0.000548 0.733842 15 8 0 -3.158973 -0.000490 -0.107040 16 8 0 -1.723469 0.000475 2.103883 17 6 0 -0.071758 -1.471349 -1.551529 18 1 0 -0.875758 -1.044018 -2.134668 19 1 0 -0.080725 -2.551474 -1.558379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473154 0.000000 4 C 2.875023 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473154 0.000000 6 C 1.458306 2.438233 2.875022 2.468884 1.346697 7 H 1.089229 2.134064 3.470622 3.962772 3.393827 8 H 2.129676 1.090258 2.187606 3.499547 3.923190 9 H 3.441870 3.923189 3.499547 2.187606 1.090257 10 H 2.184283 3.393826 3.962772 3.470622 2.134064 11 C 4.218263 3.781009 2.486817 1.343755 2.441557 12 H 4.922415 4.224310 2.775671 2.144306 3.454245 13 H 4.878045 4.664344 3.487413 2.137387 2.702092 14 S 4.960483 4.291504 3.399111 3.398979 4.291191 15 O 6.105170 5.275151 4.156991 4.157206 5.275383 16 O 4.912545 4.511431 4.028290 4.028310 4.511323 17 C 3.674688 2.441556 1.343755 2.486817 3.781008 18 H 4.602876 3.454248 2.144311 2.775679 4.224318 19 H 4.044084 2.702090 2.137388 3.487414 4.664345 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493021 0.000000 9 H 2.129675 4.305625 5.013315 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674689 5.305255 4.659120 2.637806 4.573169 12 H 4.602871 6.006406 4.928952 3.718993 5.562950 13 H 4.044085 5.937107 5.614459 2.437782 4.765215 14 S 4.960330 5.833889 4.754668 4.754152 5.833653 15 O 6.105262 7.029970 5.654483 5.654852 7.030090 16 O 4.912476 5.616284 4.956939 4.956745 5.616159 17 C 4.218261 4.573168 2.637804 4.659120 5.305254 18 H 4.922422 5.562954 3.718991 4.928962 6.006414 19 H 4.878044 4.765213 2.437778 5.614459 5.937106 11 12 13 14 15 11 C 0.000000 12 H 1.081238 0.000000 13 H 1.080182 1.799061 0.000000 14 S 3.351355 3.264543 3.946252 0.000000 15 O 3.712862 3.227640 4.254009 1.406021 0.000000 16 O 4.272942 4.447198 4.756580 1.404376 2.636068 17 C 2.942043 2.703636 4.022181 3.351477 3.712259 18 H 2.703643 2.087185 3.726400 3.264449 3.226963 19 H 4.022182 3.726394 5.102288 3.946519 4.253176 16 17 18 19 16 O 0.000000 17 C 4.272757 0.000000 18 H 4.446897 1.081240 0.000000 19 H 4.756386 1.080183 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5091186 0.5963165 0.5821938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9501130661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123237595211E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019233 -0.000004523 0.000040090 2 6 0.000088059 0.000007243 -0.000093298 3 6 0.000185937 -0.000004848 -0.000239518 4 6 0.000186017 0.000004766 -0.000239679 5 6 0.000088109 -0.000007293 -0.000093399 6 6 -0.000019234 0.000004541 0.000040058 7 1 -0.000011305 0.000001067 0.000010548 8 1 0.000007758 0.000000765 -0.000008857 9 1 0.000007764 -0.000000769 -0.000008868 10 1 -0.000011309 -0.000001063 0.000010545 11 6 0.000280859 -0.000007235 -0.000362620 12 1 0.000030926 -0.000000329 -0.000037172 13 1 0.000023813 -0.000000524 -0.000032039 14 16 -0.000492287 0.000002563 0.000842429 15 8 0.000006532 -0.000000990 0.000118452 16 8 -0.000687528 -0.000001229 0.000484628 17 6 0.000280473 0.000007043 -0.000362182 18 1 0.000030883 0.000000310 -0.000037131 19 1 0.000023767 0.000000505 -0.000031985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842429 RMS 0.000201907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005973352 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.26302 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869467 -0.729153 0.523256 2 6 0 1.924893 -1.416599 -0.146662 3 6 0 0.858381 -0.744353 -0.908792 4 6 0 0.858445 0.743901 -0.909117 5 6 0 1.924917 1.416389 -0.147144 6 6 0 2.869466 0.729155 0.523026 7 1 0 3.657547 -1.228957 1.084982 8 1 0 1.912226 -2.506752 -0.154484 9 1 0 1.912252 2.506539 -0.155315 10 1 0 3.657525 1.229137 1.084623 11 6 0 -0.063495 1.470630 -1.562966 12 1 0 -0.865568 1.042839 -2.148398 13 1 0 -0.072268 2.550726 -1.570697 14 16 0 -2.037415 0.000578 0.742909 15 8 0 -3.159143 -0.000514 -0.104817 16 8 0 -1.738393 0.000447 2.115125 17 6 0 -0.063717 -1.471291 -1.562184 18 1 0 -0.865853 -1.043695 -2.147676 19 1 0 -0.072585 -2.551390 -1.569438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488254 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438228 2.875028 2.468898 1.346697 7 H 1.089224 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499524 2.187606 1.090254 10 H 2.184277 3.393816 3.962773 3.470634 2.134068 11 C 4.218250 3.780965 2.486755 1.343736 2.441572 12 H 4.922213 4.224033 2.775370 2.144155 3.454180 13 H 4.878120 4.664354 3.487374 2.137412 2.702216 14 S 4.965708 4.301118 3.415944 3.415806 4.300790 15 O 6.104878 5.277734 4.164153 4.164380 5.277979 16 O 4.929375 4.532479 4.054878 4.054915 4.532394 17 C 3.674697 2.441570 1.343736 2.486756 3.780965 18 H 4.602763 3.454183 2.144160 2.775379 4.224042 19 H 4.044204 2.702215 2.137413 3.487376 4.664355 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493027 0.000000 9 H 2.129671 4.305615 5.013291 0.000000 10 H 1.089225 2.458093 4.305615 2.493026 0.000000 11 C 3.674698 5.305238 4.659063 2.637833 4.573186 12 H 4.602758 6.006195 4.928634 3.719017 5.562868 13 H 4.044205 5.937184 5.614443 2.437946 4.765362 14 S 4.965547 5.836212 4.763579 4.763037 5.835963 15 O 6.104976 7.027941 5.657074 5.657465 7.028070 16 O 4.929316 5.629280 4.976363 4.976204 5.629169 17 C 4.218249 4.573185 2.637831 4.659063 5.305237 18 H 4.922220 5.562872 3.719015 4.928644 6.006202 19 H 4.878119 4.765361 2.437942 5.614443 5.937183 11 12 13 14 15 11 C 0.000000 12 H 1.081230 0.000000 13 H 1.080159 1.799108 0.000000 14 S 3.372607 3.289254 3.964572 0.000000 15 O 3.724715 3.244270 4.264554 1.406028 0.000000 16 O 4.300590 4.475045 4.781754 1.404418 2.635654 17 C 2.941921 2.703231 4.022035 3.372735 3.724079 18 H 2.703238 2.086534 3.725929 3.289156 3.243560 19 H 4.022036 3.725923 5.102117 3.964852 4.263675 16 17 18 19 16 O 0.000000 17 C 4.300367 0.000000 18 H 4.474710 1.081231 0.000000 19 H 4.781505 1.080161 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5009075 0.5945353 0.5792666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6713835898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124124719522E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017379 -0.000004419 0.000035712 2 6 0.000085343 0.000007068 -0.000090485 3 6 0.000179157 -0.000004780 -0.000229667 4 6 0.000179242 0.000004704 -0.000229841 5 6 0.000085403 -0.000007115 -0.000090589 6 6 -0.000017381 0.000004435 0.000035677 7 1 -0.000010774 0.000001038 0.000009741 8 1 0.000007501 0.000000746 -0.000008553 9 1 0.000007507 -0.000000750 -0.000008565 10 1 -0.000010778 -0.000001034 0.000009739 11 6 0.000270230 -0.000007025 -0.000346387 12 1 0.000029875 -0.000000268 -0.000035448 13 1 0.000022875 -0.000000503 -0.000030534 14 16 -0.000475675 0.000002695 0.000814301 15 8 0.000012799 -0.000001061 0.000112540 16 8 -0.000670418 -0.000001310 0.000464167 17 6 0.000269817 0.000006844 -0.000345926 18 1 0.000029830 0.000000250 -0.000035406 19 1 0.000022826 0.000000484 -0.000030476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814301 RMS 0.000194876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006255578 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.50741 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869142 -0.729153 0.524423 2 6 0 1.927390 -1.416590 -0.149465 3 6 0 0.863815 -0.744342 -0.915700 4 6 0 0.863882 0.743887 -0.916031 5 6 0 1.927415 1.416378 -0.149951 6 6 0 2.869141 0.729156 0.524192 7 1 0 3.654954 -1.228949 1.089314 8 1 0 1.914926 -2.506741 -0.157588 9 1 0 1.914955 2.506526 -0.158424 10 1 0 3.654932 1.229131 1.088955 11 6 0 -0.055461 1.470569 -1.573542 12 1 0 -0.855659 1.042524 -2.161337 13 1 0 -0.064140 2.550641 -1.581653 14 16 0 -2.042720 0.000610 0.751994 15 8 0 -3.159189 -0.000539 -0.102663 16 8 0 -1.753488 0.000415 2.126351 17 6 0 -0.055695 -1.471234 -1.572745 18 1 0 -0.855959 -1.043387 -2.160597 19 1 0 -0.064474 -2.551310 -1.580372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875035 2.527119 1.488229 0.000000 5 C 2.438224 2.832968 2.527119 1.473168 0.000000 6 C 1.458309 2.438223 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962774 3.393807 8 H 2.129667 1.090253 2.187606 3.499502 3.923147 9 H 3.441857 3.923146 3.499501 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780922 2.486695 1.343718 2.441586 12 H 4.922021 4.223770 2.775084 2.144013 3.454119 13 H 4.878191 4.664362 3.487335 2.137437 2.702335 14 S 4.970990 4.310784 3.432798 3.432653 4.310438 15 O 6.104498 5.280215 4.171191 4.171431 5.280476 16 O 4.946429 4.553691 4.081546 4.081601 4.553630 17 C 3.674706 2.441585 1.343717 2.486696 3.780922 18 H 4.602657 3.454122 2.144019 2.775094 4.223779 19 H 4.044319 2.702333 2.137438 3.487337 4.664362 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493033 0.000000 9 H 2.129667 4.305604 5.013267 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674707 5.305222 4.659006 2.637860 4.573203 12 H 4.602651 6.005993 4.928330 3.719041 5.562791 13 H 4.044320 5.937258 5.614425 2.438103 4.765504 14 S 4.970820 5.838587 4.772537 4.771967 5.838326 15 O 6.104602 7.025834 5.659567 5.659984 7.025972 16 O 4.946380 5.642520 4.995945 4.995824 5.642423 17 C 4.218237 4.573202 2.637857 4.659006 5.305220 18 H 4.922029 5.562795 3.719039 4.928340 6.006001 19 H 4.878190 4.765502 2.438099 5.614426 5.937257 11 12 13 14 15 11 C 0.000000 12 H 1.081223 0.000000 13 H 1.080137 1.799153 0.000000 14 S 3.393832 3.313939 3.982882 0.000000 15 O 3.736412 3.260731 4.274957 1.406038 0.000000 16 O 4.328262 4.502927 4.806958 1.404462 2.635242 17 C 2.941802 2.702843 4.021893 3.393966 3.735741 18 H 2.702851 2.085911 3.725478 3.313837 3.259983 19 H 4.021894 3.725471 5.101951 3.983175 4.274028 16 17 18 19 16 O 0.000000 17 C 4.327998 0.000000 18 H 4.502555 1.081224 0.000000 19 H 4.806648 1.080139 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4928790 0.5927318 0.5763517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3949802078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124979134754E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015606 -0.000004300 0.000031554 2 6 0.000082641 0.000006891 -0.000087699 3 6 0.000172372 -0.000004672 -0.000219903 4 6 0.000172463 0.000004611 -0.000220082 5 6 0.000082700 -0.000006938 -0.000087804 6 6 -0.000015603 0.000004317 0.000031511 7 1 -0.000010257 0.000001011 0.000008963 8 1 0.000007249 0.000000726 -0.000008264 9 1 0.000007258 -0.000000733 -0.000008281 10 1 -0.000010260 -0.000001007 0.000008960 11 6 0.000259525 -0.000006811 -0.000330347 12 1 0.000028792 -0.000000216 -0.000033738 13 1 0.000021946 -0.000000482 -0.000029071 14 16 -0.000458916 0.000002834 0.000786286 15 8 0.000019102 -0.000001124 0.000106742 16 8 -0.000653118 -0.000001405 0.000443718 17 6 0.000259081 0.000006633 -0.000329848 18 1 0.000028742 0.000000200 -0.000033693 19 1 0.000021888 0.000000464 -0.000029005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786286 RMS 0.000187865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006567178 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.75179 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868856 -0.729154 0.525503 2 6 0 1.929902 -1.416581 -0.152289 3 6 0 0.869246 -0.744331 -0.922571 4 6 0 0.869318 0.743873 -0.922907 5 6 0 1.929929 1.416368 -0.152779 6 6 0 2.868855 0.729157 0.525271 7 1 0 3.652418 -1.228942 1.093507 8 1 0 1.917639 -2.506729 -0.160704 9 1 0 1.917671 2.506513 -0.161546 10 1 0 3.652395 1.229126 1.093147 11 6 0 -0.047450 1.470508 -1.584021 12 1 0 -0.845770 1.042223 -2.174177 13 1 0 -0.056042 2.550557 -1.592488 14 16 0 -2.048027 0.000645 0.761097 15 8 0 -3.159101 -0.000568 -0.100581 16 8 0 -1.768761 0.000380 2.137561 17 6 0 -0.047698 -1.471177 -1.583206 18 1 0 -0.846086 -1.043091 -2.173417 19 1 0 -0.056396 -2.551231 -1.591181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438218 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470658 3.962773 3.393798 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923124 3.499477 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470658 2.134076 11 C 4.218227 3.780880 2.486636 1.343701 2.441600 12 H 4.921838 4.223518 2.774810 2.143879 3.454062 13 H 4.878260 4.664368 3.487296 2.137460 2.702449 14 S 4.976329 4.320500 3.449668 3.449515 4.320136 15 O 6.104021 5.282586 4.178089 4.178345 5.282865 16 O 4.963712 4.575074 4.108295 4.108370 4.575040 17 C 3.674716 2.441599 1.343700 2.486636 3.780879 18 H 4.602556 3.454065 2.143884 2.774820 4.223527 19 H 4.044430 2.702448 2.137461 3.487298 4.664368 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129663 4.305593 5.013243 0.000000 10 H 1.089214 2.458068 4.305594 2.493038 0.000000 11 C 3.674717 5.305206 4.658950 2.637886 4.573220 12 H 4.602550 6.005801 4.928039 3.719064 5.562718 13 H 4.044431 5.937328 5.614407 2.438253 4.765640 14 S 4.976150 5.841015 4.781543 4.780942 5.840739 15 O 6.104133 7.023642 5.661956 5.662401 7.023789 16 O 4.963676 5.656012 5.015692 5.015613 5.655930 17 C 4.218225 4.573219 2.637883 4.658950 5.305204 18 H 4.921846 5.562722 3.719063 4.928050 6.005809 19 H 4.878259 4.765638 2.438249 5.614408 5.937327 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.080117 1.799196 0.000000 14 S 3.415023 3.338584 4.001177 0.000000 15 O 3.747936 3.276997 4.285206 1.406050 0.000000 16 O 4.355957 4.530832 4.832191 1.404508 2.634830 17 C 2.941685 2.702470 4.021753 3.415163 3.747225 18 H 2.702478 2.085314 3.725044 3.338476 3.276208 19 H 4.021755 3.725038 5.101788 4.001484 4.284221 16 17 18 19 16 O 0.000000 17 C 4.355646 0.000000 18 H 4.530419 1.081217 0.000000 19 H 4.831815 1.080118 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850333 0.5909067 0.5734500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1209762701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125800910695E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013886 -0.000004191 0.000027566 2 6 0.000079949 0.000006713 -0.000084924 3 6 0.000165524 -0.000004575 -0.000210168 4 6 0.000165622 0.000004521 -0.000210367 5 6 0.000080022 -0.000006756 -0.000085040 6 6 -0.000013881 0.000004207 0.000027523 7 1 -0.000009744 0.000000983 0.000008212 8 1 0.000006998 0.000000709 -0.000007975 9 1 0.000007008 -0.000000713 -0.000007990 10 1 -0.000009747 -0.000000979 0.000008209 11 6 0.000248726 -0.000006596 -0.000314428 12 1 0.000027678 -0.000000169 -0.000032040 13 1 0.000021001 -0.000000463 -0.000027616 14 16 -0.000441998 0.000002981 0.000758257 15 8 0.000025468 -0.000001194 0.000101028 16 8 -0.000635561 -0.000001501 0.000423200 17 6 0.000248251 0.000006425 -0.000313906 18 1 0.000027625 0.000000153 -0.000031991 19 1 0.000020944 0.000000447 -0.000027550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758257 RMS 0.000180851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006919715 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.99617 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868610 -0.729154 0.526495 2 6 0 1.932432 -1.416571 -0.155135 3 6 0 0.874674 -0.744319 -0.929402 4 6 0 0.874750 0.743858 -0.929744 5 6 0 1.932462 1.416358 -0.155629 6 6 0 2.868609 0.729157 0.526262 7 1 0 3.649942 -1.228935 1.097559 8 1 0 1.920367 -2.506718 -0.163836 9 1 0 1.920403 2.506501 -0.164684 10 1 0 3.649919 1.229121 1.097199 11 6 0 -0.039467 1.470448 -1.594398 12 1 0 -0.835911 1.041932 -2.186908 13 1 0 -0.047980 2.550475 -1.603197 14 16 0 -2.053333 0.000684 0.770220 15 8 0 -3.158867 -0.000599 -0.098579 16 8 0 -1.784220 0.000341 2.148755 17 6 0 -0.039730 -1.471122 -1.593564 18 1 0 -0.836245 -1.042807 -2.186125 19 1 0 -0.048356 -2.551154 -1.601863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527086 1.488178 0.000000 5 C 2.438214 2.832929 2.527086 1.473181 0.000000 6 C 1.458311 2.438213 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470669 3.962773 3.393788 8 H 2.129661 1.090248 2.187605 3.499454 3.923103 9 H 3.441843 3.923102 3.499453 2.187605 1.090247 10 H 2.184259 3.393787 3.962772 3.470668 2.134080 11 C 4.218216 3.780838 2.486577 1.343685 2.441615 12 H 4.921664 4.223276 2.774548 2.143751 3.454008 13 H 4.878325 4.664373 3.487257 2.137483 2.702559 14 S 4.981725 4.330267 3.466550 3.466389 4.329883 15 O 6.103440 5.284836 4.184834 4.185106 5.285134 16 O 4.981236 4.596635 4.135128 4.135226 4.596630 17 C 3.674726 2.441613 1.343684 2.486577 3.780838 18 H 4.602460 3.454011 2.143757 2.774558 4.223286 19 H 4.044537 2.702557 2.137484 3.487259 4.664373 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441843 2.493046 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674727 5.305190 4.658895 2.637912 4.573237 12 H 4.602455 6.005618 4.927759 3.719088 5.562649 13 H 4.044538 5.937395 5.614388 2.438398 4.765771 14 S 4.981536 5.843497 4.790596 4.789962 5.843205 15 O 6.103559 7.021356 5.664230 5.664706 7.021513 16 O 4.981212 5.669766 5.035612 5.035580 5.669703 17 C 4.218214 4.573236 2.637909 4.658895 5.305188 18 H 4.921671 5.562653 3.719086 4.927770 6.005626 19 H 4.878324 4.765769 2.438394 5.614389 5.937394 11 12 13 14 15 11 C 0.000000 12 H 1.081210 0.000000 13 H 1.080097 1.799237 0.000000 14 S 3.436172 3.363171 4.019451 0.000000 15 O 3.759269 3.293040 4.295285 1.406065 0.000000 16 O 4.383670 4.558747 4.857454 1.404557 2.634419 17 C 2.941569 2.702110 4.021617 3.436318 3.758515 18 H 2.702118 2.084739 3.724626 3.363057 3.292206 19 H 4.021618 3.724619 5.101629 4.019774 4.294237 16 17 18 19 16 O 0.000000 17 C 4.383310 0.000000 18 H 4.558289 1.081212 0.000000 19 H 4.857004 1.080099 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4773715 0.5890604 0.5705623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8494470474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126590013240E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012178 -0.000004080 0.000023720 2 6 0.000077240 0.000006531 -0.000082120 3 6 0.000158611 -0.000004466 -0.000200450 4 6 0.000158715 0.000004421 -0.000200660 5 6 0.000077322 -0.000006572 -0.000082244 6 6 -0.000012170 0.000004095 0.000023673 7 1 -0.000009231 0.000000955 0.000007480 8 1 0.000006750 0.000000690 -0.000007691 9 1 0.000006761 -0.000000694 -0.000007707 10 1 -0.000009234 -0.000000951 0.000007476 11 6 0.000237795 -0.000006374 -0.000298579 12 1 0.000026535 -0.000000126 -0.000030351 13 1 0.000020054 -0.000000446 -0.000026184 14 16 -0.000424950 0.000003135 0.000730164 15 8 0.000031912 -0.000001267 0.000095356 16 8 -0.000617696 -0.000001601 0.000402561 17 6 0.000237292 0.000006210 -0.000298031 18 1 0.000026478 0.000000112 -0.000030300 19 1 0.000019993 0.000000430 -0.000026115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730164 RMS 0.000173816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007319121 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.24055 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868408 -0.729154 0.527396 2 6 0 1.934979 -1.416562 -0.158006 3 6 0 0.880094 -0.744307 -0.936191 4 6 0 0.880175 0.743844 -0.936539 5 6 0 1.935012 1.416347 -0.158504 6 6 0 2.868408 0.729158 0.527161 7 1 0 3.647532 -1.228928 1.101466 8 1 0 1.923112 -2.506707 -0.166985 9 1 0 1.923152 2.506488 -0.167841 10 1 0 3.647508 1.229115 1.101105 11 6 0 -0.031519 1.470388 -1.604668 12 1 0 -0.826092 1.041653 -2.199516 13 1 0 -0.039958 2.550395 -1.613780 14 16 0 -2.058636 0.000726 0.779364 15 8 0 -3.158473 -0.000634 -0.096662 16 8 0 -1.799874 0.000298 2.159931 17 6 0 -0.031798 -1.471067 -1.603814 18 1 0 -0.826446 -1.042533 -2.198709 19 1 0 -0.040358 -2.551078 -1.612414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875047 2.527069 1.488151 0.000000 5 C 2.438209 2.832910 2.527069 1.473187 0.000000 6 C 1.458312 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470679 3.962771 3.393778 8 H 2.129658 1.090246 2.187604 3.499429 3.923081 9 H 3.441837 3.923080 3.499429 2.187604 1.090245 10 H 2.184252 3.393777 3.962770 3.470679 2.134083 11 C 4.218205 3.780798 2.486519 1.343670 2.441629 12 H 4.921497 4.223044 2.774296 2.143630 3.453957 13 H 4.878387 4.664376 3.487218 2.137505 2.702665 14 S 4.987181 4.340084 3.483438 3.483268 4.339678 15 O 6.102744 5.286954 4.191406 4.191697 5.287273 16 O 4.999012 4.618382 4.162047 4.162169 4.618410 17 C 3.674736 2.441628 1.343670 2.486520 3.780797 18 H 4.602369 3.453960 2.143636 2.774306 4.223054 19 H 4.044640 2.702663 2.137506 3.487220 4.664377 6 7 8 9 10 6 C 0.000000 7 H 2.184253 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129657 4.305573 5.013194 0.000000 10 H 1.089204 2.458044 4.305573 2.493051 0.000000 11 C 3.674737 5.305175 4.658840 2.637938 4.573254 12 H 4.602364 6.005441 4.927489 3.719111 5.562583 13 H 4.044642 5.937459 5.614368 2.438538 4.765898 14 S 4.986981 5.846037 4.799699 4.799029 5.845728 15 O 6.102872 7.018969 5.666379 5.666890 7.019139 16 O 4.999003 5.683799 5.055713 5.055733 5.683755 17 C 4.218203 4.573253 2.637935 4.658840 5.305173 18 H 4.921505 5.562588 3.719110 4.927501 6.005450 19 H 4.878386 4.765895 2.438534 5.614369 5.937458 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.080078 1.799277 0.000000 14 S 3.457271 3.387686 4.037698 0.000000 15 O 3.770389 3.308830 4.305175 1.406082 0.000000 16 O 4.411400 4.586660 4.882744 1.404608 2.634010 17 C 2.941455 2.701763 4.021482 3.457424 3.769586 18 H 2.701771 2.084186 3.724223 3.387566 3.307946 19 H 4.021484 3.724216 5.101473 4.038039 4.304058 16 17 18 19 16 O 0.000000 17 C 4.410984 0.000000 18 H 4.586153 1.081206 0.000000 19 H 4.882213 1.080080 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4698949 0.5871932 0.5676893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5804725065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127346356988E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.62D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.19D-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 -0.000010462 -0.000003964 0.000019997 2 6 0.000074513 0.000006340 -0.000079287 3 6 0.000151616 -0.000004349 -0.000190719 4 6 0.000151729 0.000004313 -0.000190943 5 6 0.000074607 -0.000006379 -0.000079421 6 6 -0.000010452 0.000003980 0.000019947 7 1 -0.000008712 0.000000926 0.000006765 8 1 0.000006503 0.000000670 -0.000007407 9 1 0.000006514 -0.000000675 -0.000007423 10 1 -0.000008716 -0.000000923 0.000006763 11 6 0.000226738 -0.000006142 -0.000282784 12 1 0.000025360 -0.000000087 -0.000028669 13 1 0.000019101 -0.000000429 -0.000024767 14 16 -0.000407806 0.000003294 0.000701962 15 8 0.000038436 -0.000001341 0.000089732 16 8 -0.000599510 -0.000001707 0.000381772 17 6 0.000226205 0.000005985 -0.000282209 18 1 0.000025301 0.000000073 -0.000028616 19 1 0.000019036 0.000000413 -0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701962 RMS 0.000166758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007773541 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.48494 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868254 -0.729154 0.528201 2 6 0 1.937547 -1.416553 -0.160901 3 6 0 0.885505 -0.744295 -0.942934 4 6 0 0.885592 0.743829 -0.943289 5 6 0 1.937583 1.416337 -0.161405 6 6 0 2.868255 0.729158 0.527965 7 1 0 3.645194 -1.228921 1.105219 8 1 0 1.925875 -2.506695 -0.170155 9 1 0 1.925921 2.506475 -0.171018 10 1 0 3.645170 1.229110 1.104857 11 6 0 -0.023610 1.470330 -1.614825 12 1 0 -0.816324 1.041382 -2.211989 13 1 0 -0.031982 2.550316 -1.624230 14 16 0 -2.063935 0.000773 0.788530 15 8 0 -3.157907 -0.000672 -0.094841 16 8 0 -1.815735 0.000250 2.171088 17 6 0 -0.023908 -1.471012 -1.613948 18 1 0 -0.816701 -1.042268 -2.211155 19 1 0 -0.032409 -2.551005 -1.622831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875050 2.527052 1.488124 0.000000 5 C 2.438204 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438202 2.875049 2.468959 1.346699 7 H 1.089199 2.134087 3.470688 3.962769 3.393769 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923059 3.499404 2.187603 1.090242 10 H 2.184245 3.393767 3.962768 3.470688 2.134087 11 C 4.218195 3.780757 2.486462 1.343656 2.441644 12 H 4.921337 4.222820 2.774053 2.143514 3.453909 13 H 4.878448 4.664379 3.487179 2.137526 2.702767 14 S 4.992700 4.349953 3.500327 3.500148 4.349523 15 O 6.101924 5.288925 4.197787 4.198098 5.289269 16 O 5.017056 4.640326 4.189054 4.189203 4.640391 17 C 3.674746 2.441642 1.343656 2.486463 3.780756 18 H 4.602283 3.453912 2.143520 2.774063 4.222831 19 H 4.044740 2.702766 2.137528 3.487181 4.664379 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493059 0.000000 9 H 2.129654 4.305563 5.013170 0.000000 10 H 1.089199 2.458031 4.305563 2.493058 0.000000 11 C 3.674748 5.305160 4.658786 2.637963 4.573271 12 H 4.602277 6.005272 4.927230 3.719135 5.562521 13 H 4.044742 5.937521 5.614348 2.438674 4.766021 14 S 4.992488 5.848640 4.808852 4.808141 5.848312 15 O 6.102062 7.016475 5.668391 5.668941 7.016659 16 O 5.017063 5.698129 5.076006 5.076082 5.698107 17 C 4.218193 4.573269 2.637960 4.658786 5.305158 18 H 4.921344 5.562525 3.719133 4.927242 6.005280 19 H 4.878446 4.766018 2.438669 5.614349 5.937519 11 12 13 14 15 11 C 0.000000 12 H 1.081201 0.000000 13 H 1.080060 1.799315 0.000000 14 S 3.478309 3.412112 4.055911 0.000000 15 O 3.781271 3.324335 4.314856 1.406101 0.000000 16 O 4.439142 4.614558 4.908060 1.404661 2.633603 17 C 2.941342 2.701426 4.021350 3.478471 3.780414 18 H 2.701435 2.083651 3.723833 3.411984 3.323395 19 H 4.021352 3.723825 5.101321 4.056270 4.313663 16 17 18 19 16 O 0.000000 17 C 4.438666 0.000000 18 H 4.613997 1.081202 0.000000 19 H 4.907441 1.080062 1.799312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4626054 0.5853054 0.5648318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3141394452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128069846154E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.87D-09 Max=6.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008727 -0.000003845 0.000016395 2 6 0.000071776 0.000006142 -0.000076433 3 6 0.000144540 -0.000004226 -0.000180961 4 6 0.000144664 0.000004200 -0.000181212 5 6 0.000071884 -0.000006179 -0.000076575 6 6 -0.000008714 0.000003862 0.000016338 7 1 -0.000008185 0.000000896 0.000006070 8 1 0.000006252 0.000000651 -0.000007119 9 1 0.000006268 -0.000000653 -0.000007137 10 1 -0.000008190 -0.000000892 0.000006068 11 6 0.000215562 -0.000005898 -0.000267045 12 1 0.000024157 -0.000000052 -0.000026996 13 1 0.000018137 -0.000000412 -0.000023358 14 16 -0.000390614 0.000003459 0.000673645 15 8 0.000045025 -0.000001417 0.000084176 16 8 -0.000581004 -0.000001816 0.000360822 17 6 0.000215002 0.000005748 -0.000266454 18 1 0.000024095 0.000000037 -0.000026941 19 1 0.000018073 0.000000396 -0.000023283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673645 RMS 0.000159679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008293162 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.72932 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868154 -0.729154 0.528906 2 6 0 1.940135 -1.416544 -0.163824 3 6 0 0.890902 -0.744283 -0.949627 4 6 0 0.890995 0.743814 -0.949991 5 6 0 1.940176 1.416327 -0.164333 6 6 0 2.868156 0.729158 0.528669 7 1 0 3.642937 -1.228914 1.108812 8 1 0 1.928657 -2.506684 -0.173345 9 1 0 1.928710 2.506462 -0.174218 10 1 0 3.642914 1.229104 1.108449 11 6 0 -0.015749 1.470272 -1.624861 12 1 0 -0.806620 1.041121 -2.224311 13 1 0 -0.024057 2.550240 -1.634543 14 16 0 -2.069229 0.000824 0.797719 15 8 0 -3.157151 -0.000714 -0.093125 16 8 0 -1.831814 0.000196 2.182225 17 6 0 -0.016067 -1.470959 -1.623960 18 1 0 -0.807021 -1.042013 -2.223449 19 1 0 -0.024514 -2.550932 -1.633107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488097 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438197 2.875051 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962766 3.393759 8 H 2.129653 1.090241 2.187602 3.499379 3.923038 9 H 3.441823 3.923037 3.499379 2.187602 1.090240 10 H 2.184238 3.393757 3.962765 3.470697 2.134091 11 C 4.218185 3.780718 2.486406 1.343643 2.441658 12 H 4.921183 4.222605 2.773819 2.143404 3.453864 13 H 4.878506 4.664380 3.487140 2.137547 2.702866 14 S 4.998287 4.359874 3.517212 3.517023 4.359417 15 O 6.100971 5.290737 4.203954 4.204287 5.291108 16 O 5.035385 4.662477 4.216151 4.216329 4.662582 17 C 3.674757 2.441657 1.343643 2.486406 3.780717 18 H 4.602201 3.453867 2.143411 2.773830 4.222616 19 H 4.044837 2.702865 2.137548 3.487142 4.664381 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493066 0.000000 9 H 2.129652 4.305552 5.013146 0.000000 10 H 1.089194 2.458019 4.305553 2.493065 0.000000 11 C 3.674758 5.305146 4.658733 2.637988 4.573288 12 H 4.602194 6.005109 4.926979 3.719158 5.562462 13 H 4.044839 5.937580 5.614327 2.438804 4.766139 14 S 4.998062 5.851315 4.818055 4.817302 5.850966 15 O 6.101120 7.013867 5.670253 5.670846 7.014066 16 O 5.035409 5.712778 5.096499 5.096639 5.712780 17 C 4.218183 4.573286 2.637985 4.658733 5.305143 18 H 4.921191 5.562466 3.719156 4.926992 6.005118 19 H 4.878504 4.766136 2.438799 5.614328 5.937578 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.080043 1.799353 0.000000 14 S 3.499278 3.436432 4.074082 0.000000 15 O 3.791889 3.339517 4.324305 1.406122 0.000000 16 O 4.466892 4.642425 4.933399 1.404715 2.633199 17 C 2.941231 2.701100 4.021221 3.499449 3.790974 18 H 2.701110 2.083134 3.723455 3.436296 3.338517 19 H 4.021223 3.723447 5.101172 4.074461 4.323028 16 17 18 19 16 O 0.000000 17 C 4.466349 0.000000 18 H 4.641806 1.081198 0.000000 19 H 4.932682 1.080045 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4555055 0.5833973 0.5619905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0505392166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128760420932E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006947 -0.000003715 0.000012895 2 6 0.000069012 0.000005931 -0.000073518 3 6 0.000137414 -0.000004087 -0.000171229 4 6 0.000137538 0.000004069 -0.000171475 5 6 0.000069129 -0.000005965 -0.000073674 6 6 -0.000006929 0.000003734 0.000012835 7 1 -0.000007650 0.000000865 0.000005391 8 1 0.000006005 0.000000628 -0.000006835 9 1 0.000006021 -0.000000632 -0.000006854 10 1 -0.000007652 -0.000000862 0.000005386 11 6 0.000204275 -0.000005642 -0.000251371 12 1 0.000022931 -0.000000020 -0.000025337 13 1 0.000017177 -0.000000394 -0.000021969 14 16 -0.000373458 0.000003629 0.000645248 15 8 0.000051668 -0.000001495 0.000078703 16 8 -0.000562189 -0.000001929 0.000339717 17 6 0.000203684 0.000005499 -0.000250742 18 1 0.000022866 0.000000007 -0.000025279 19 1 0.000017105 0.000000379 -0.000021890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645248 RMS 0.000152590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008890411 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.97370 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868113 -0.729153 0.529505 2 6 0 1.942746 -1.416535 -0.166773 3 6 0 0.896282 -0.744271 -0.956267 4 6 0 0.896382 0.743799 -0.956639 5 6 0 1.942792 1.416317 -0.167289 6 6 0 2.868117 0.729158 0.529265 7 1 0 3.640773 -1.228907 1.112234 8 1 0 1.931461 -2.506672 -0.176558 9 1 0 1.931521 2.506450 -0.177441 10 1 0 3.640750 1.229099 1.111869 11 6 0 -0.007943 1.470216 -1.634768 12 1 0 -0.796992 1.040869 -2.236468 13 1 0 -0.016192 2.550165 -1.644711 14 16 0 -2.074517 0.000881 0.806932 15 8 0 -3.156189 -0.000761 -0.091524 16 8 0 -1.848125 0.000136 2.193339 17 6 0 -0.008284 -1.470907 -1.633839 18 1 0 -0.797420 -1.041766 -2.235575 19 1 0 -0.016682 -2.550862 -1.643235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875054 2.527016 1.488070 0.000000 5 C 2.438193 2.832853 2.527016 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962763 3.393749 8 H 2.129652 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923016 3.499353 2.187601 1.090238 10 H 2.184231 3.393748 3.962761 3.470705 2.134094 11 C 4.218175 3.780679 2.486351 1.343631 2.441673 12 H 4.921035 4.222397 2.773593 2.143299 3.453821 13 H 4.878562 4.664381 3.487101 2.137567 2.702962 14 S 5.003949 4.369848 3.534086 3.533886 4.369363 15 O 6.099873 5.292374 4.209883 4.210241 5.292774 16 O 5.054019 4.684847 4.243340 4.243550 4.684996 17 C 3.674767 2.441671 1.343630 2.486351 3.780678 18 H 4.602122 3.453824 2.143306 2.773605 4.222409 19 H 4.044931 2.702960 2.137569 3.487104 4.664382 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493073 0.000000 9 H 2.129650 4.305542 5.013122 0.000000 10 H 1.089188 2.458006 4.305543 2.493072 0.000000 11 C 3.674769 5.305131 4.658681 2.638012 4.573305 12 H 4.602116 6.004952 4.926737 3.719181 5.562405 13 H 4.044932 5.937637 5.614306 2.438930 4.766254 14 S 5.003710 5.854069 4.827311 4.826510 5.853698 15 O 6.100035 7.011139 5.671949 5.672591 7.011355 16 O 5.054063 5.727769 5.117204 5.117415 5.727799 17 C 4.218173 4.573302 2.638008 4.658680 5.305128 18 H 4.921043 5.562410 3.719179 4.926750 6.004961 19 H 4.878560 4.766251 2.438925 5.614307 5.937635 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.080027 1.799389 0.000000 14 S 3.520166 3.460625 4.092200 0.000000 15 O 3.802213 3.354339 4.333497 1.406144 0.000000 16 O 4.494642 4.670247 4.958756 1.404771 2.632800 17 C 2.941123 2.700785 4.021094 3.520346 3.801232 18 H 2.700795 2.082635 3.723091 3.460481 3.353272 19 H 4.021096 3.723082 5.101027 4.092602 4.332127 16 17 18 19 16 O 0.000000 17 C 4.494026 0.000000 18 H 4.669563 1.081196 0.000000 19 H 4.957931 1.080029 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4485986 0.5814689 0.5591661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7897741433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129418077652E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=6.16D-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 -0.000005118 -0.000003582 0.000009504 2 6 0.000066245 0.000005705 -0.000070585 3 6 0.000130226 -0.000003941 -0.000161480 4 6 0.000130361 0.000003934 -0.000161748 5 6 0.000066373 -0.000005736 -0.000070748 6 6 -0.000005101 0.000003601 0.000009439 7 1 -0.000007102 0.000000829 0.000004731 8 1 0.000005756 0.000000605 -0.000006546 9 1 0.000005773 -0.000000609 -0.000006566 10 1 -0.000007102 -0.000000827 0.000004725 11 6 0.000192918 -0.000005375 -0.000235795 12 1 0.000021686 0.000000010 -0.000023694 13 1 0.000016211 -0.000000376 -0.000020595 14 16 -0.000356375 0.000003810 0.000616785 15 8 0.000058329 -0.000001576 0.000073382 16 8 -0.000543125 -0.000002051 0.000318471 17 6 0.000192295 0.000005236 -0.000235139 18 1 0.000021617 -0.000000021 -0.000023635 19 1 0.000016132 0.000000362 -0.000020508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616785 RMS 0.000145508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009580617 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.21808 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868141 -0.729153 0.529990 2 6 0 1.945383 -1.416526 -0.169751 3 6 0 0.901641 -0.744259 -0.962846 4 6 0 0.901749 0.743785 -0.963228 5 6 0 1.945433 1.416307 -0.170275 6 6 0 2.868146 0.729158 0.529748 7 1 0 3.638713 -1.228900 1.115472 8 1 0 1.934289 -2.506661 -0.179794 9 1 0 1.934357 2.506437 -0.180688 10 1 0 3.638691 1.229093 1.115106 11 6 0 -0.000200 1.470161 -1.644535 12 1 0 -0.787454 1.040625 -2.248443 13 1 0 -0.008394 2.550093 -1.654726 14 16 0 -2.079797 0.000943 0.816169 15 8 0 -3.155003 -0.000814 -0.090052 16 8 0 -1.864683 0.000068 2.204429 17 6 0 -0.000566 -1.470855 -1.643575 18 1 0 -0.787912 -1.041527 -2.247514 19 1 0 -0.008920 -2.550793 -1.653205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875056 2.526998 1.488043 0.000000 5 C 2.438188 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438186 2.875054 2.468990 1.346702 7 H 1.089182 2.134098 3.470713 3.962759 3.393739 8 H 2.129650 1.090237 2.187600 3.499329 3.922995 9 H 3.441810 3.922994 3.499328 2.187600 1.090236 10 H 2.184224 3.393738 3.962757 3.470713 2.134098 11 C 4.218166 3.780640 2.486297 1.343620 2.441687 12 H 4.920893 4.222198 2.773376 2.143199 3.453780 13 H 4.878615 4.664382 3.487063 2.137587 2.703055 14 S 5.009694 4.379878 3.550942 3.550729 4.379361 15 O 6.098622 5.293819 4.215547 4.215933 5.294253 16 O 5.072981 4.707448 4.270620 4.270867 4.707647 17 C 3.674777 2.441684 1.343619 2.486297 3.780639 18 H 4.602047 3.453784 2.143206 2.773388 4.222209 19 H 4.045021 2.703053 2.137588 3.487066 4.664383 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441810 2.493080 0.000000 9 H 2.129649 4.305532 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674779 5.305117 4.658629 2.638035 4.573320 12 H 4.602040 6.004801 4.926503 3.719203 5.562351 13 H 4.045023 5.937691 5.614285 2.439052 4.766365 14 S 5.009438 5.856915 4.836621 4.835768 5.856519 15 O 6.098798 7.008285 5.673465 5.674161 7.008520 16 O 5.073046 5.743131 5.138131 5.138421 5.743192 17 C 4.218163 4.573318 2.638031 4.658629 5.305114 18 H 4.920902 5.562356 3.719202 4.926517 6.004810 19 H 4.878614 4.766361 2.439046 5.614286 5.937689 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.080011 1.799424 0.000000 14 S 3.540958 3.484672 4.110255 0.000000 15 O 3.812212 3.368759 4.342404 1.406167 0.000000 16 O 4.522387 4.698005 4.984126 1.404827 2.632407 17 C 2.941017 2.700480 4.020971 3.541149 3.811158 18 H 2.700491 2.082153 3.722738 3.484518 3.367617 19 H 4.020973 3.722729 5.100886 4.110681 4.340931 16 17 18 19 16 O 0.000000 17 C 4.521690 0.000000 18 H 4.697249 1.081193 0.000000 19 H 4.983180 1.080013 1.799421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4418886 0.5795204 0.5563594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5319563639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130042895643E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003249 -0.000003431 0.000006237 2 6 0.000063483 0.000005463 -0.000067628 3 6 0.000123018 -0.000003783 -0.000151781 4 6 0.000123160 0.000003791 -0.000152060 5 6 0.000063620 -0.000005493 -0.000067803 6 6 -0.000003222 0.000003451 0.000006162 7 1 -0.000006539 0.000000793 0.000004093 8 1 0.000005508 0.000000580 -0.000006257 9 1 0.000005527 -0.000000584 -0.000006278 10 1 -0.000006541 -0.000000790 0.000004088 11 6 0.000181527 -0.000005095 -0.000220355 12 1 0.000020421 0.000000037 -0.000022068 13 1 0.000015242 -0.000000357 -0.000019232 14 16 -0.000339454 0.000003997 0.000588330 15 8 0.000064978 -0.000001662 0.000068256 16 8 -0.000523848 -0.000002174 0.000297102 17 6 0.000180861 0.000004961 -0.000219658 18 1 0.000020349 -0.000000048 -0.000022005 19 1 0.000015159 0.000000343 -0.000019143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588330 RMS 0.000138453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010382086 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.46246 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868247 -0.729152 0.530353 2 6 0 1.948046 -1.416517 -0.172760 3 6 0 0.906973 -0.744246 -0.969359 4 6 0 0.907090 0.743770 -0.969752 5 6 0 1.948103 1.416297 -0.173291 6 6 0 2.868253 0.729157 0.530108 7 1 0 3.636772 -1.228893 1.118514 8 1 0 1.937141 -2.506649 -0.183054 9 1 0 1.937219 2.506425 -0.183961 10 1 0 3.636751 1.229088 1.118145 11 6 0 0.007469 1.470108 -1.654150 12 1 0 -0.778023 1.040390 -2.260217 13 1 0 -0.000672 2.550022 -1.664577 14 16 0 -2.085068 0.001013 0.825432 15 8 0 -3.153572 -0.000872 -0.088719 16 8 0 -1.881504 -0.000007 2.215489 17 6 0 0.007076 -1.470806 -1.653156 18 1 0 -0.778514 -1.041297 -2.259248 19 1 0 -0.001239 -2.550727 -1.663005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.469000 1.473212 0.000000 4 C 2.875057 2.526980 1.488016 0.000000 5 C 2.438182 2.832815 2.526979 1.473212 0.000000 6 C 1.458309 2.438180 2.875055 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129649 1.090235 2.187598 3.499303 3.922974 9 H 3.441804 3.922973 3.499302 2.187598 1.090234 10 H 2.184216 3.393727 3.962753 3.470720 2.134101 11 C 4.218157 3.780603 2.486244 1.343609 2.441700 12 H 4.920757 4.222005 2.773167 2.143103 3.453741 13 H 4.878667 4.664382 3.487026 2.137606 2.703144 14 S 5.015530 4.389965 3.567772 3.567546 4.389414 15 O 6.097207 5.295056 4.220919 4.221337 5.295527 16 O 5.092294 4.730294 4.297994 4.298281 4.730547 17 C 3.674787 2.441698 1.343608 2.486244 3.780602 18 H 4.601975 3.453745 2.143110 2.773180 4.222018 19 H 4.045109 2.703142 2.137608 3.487029 4.664383 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129647 4.305522 5.013074 0.000000 10 H 1.089177 2.457981 4.305522 2.493086 0.000000 11 C 3.674789 5.305103 4.658578 2.638057 4.573336 12 H 4.601968 6.004656 4.926278 3.719225 5.562299 13 H 4.045111 5.937743 5.614263 2.439169 4.766472 14 S 5.015257 5.859866 4.845986 4.845076 5.859443 15 O 6.097398 7.005300 5.674784 5.675541 7.005556 16 O 5.092384 5.758896 5.159294 5.159671 5.758991 17 C 4.218153 4.573333 2.638053 4.658578 5.305099 18 H 4.920765 5.562304 3.719223 4.926292 6.004665 19 H 4.878665 4.766468 2.439163 5.614265 5.937741 11 12 13 14 15 11 C 0.000000 12 H 1.081190 0.000000 13 H 1.079995 1.799458 0.000000 14 S 3.561640 3.508547 4.128232 0.000000 15 O 3.821850 3.382730 4.350996 1.406192 0.000000 16 O 4.550117 4.725679 5.009500 1.404884 2.632021 17 C 2.940914 2.700187 4.020852 3.561842 3.820715 18 H 2.700198 2.081688 3.722398 3.508382 3.381506 19 H 4.020854 3.722389 5.100749 4.128685 4.349407 16 17 18 19 16 O 0.000000 17 C 4.549329 0.000000 18 H 4.724843 1.081192 0.000000 19 H 5.008421 1.079998 1.799455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4353806 0.5775516 0.5535713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2772121803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130635052780E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.22D-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 -0.000001313 -0.000003273 0.000003083 2 6 0.000060717 0.000005208 -0.000064656 3 6 0.000115826 -0.000003614 -0.000142138 4 6 0.000115966 0.000003631 -0.000142417 5 6 0.000060867 -0.000005233 -0.000064846 6 6 -0.000001286 0.000003294 0.000003007 7 1 -0.000005969 0.000000755 0.000003480 8 1 0.000005260 0.000000552 -0.000005964 9 1 0.000005281 -0.000000557 -0.000005988 10 1 -0.000005968 -0.000000751 0.000003472 11 6 0.000170131 -0.000004800 -0.000205092 12 1 0.000019144 0.000000059 -0.000020468 13 1 0.000014282 -0.000000337 -0.000017896 14 16 -0.000322812 0.000004202 0.000559961 15 8 0.000071595 -0.000001750 0.000063374 16 8 -0.000504396 -0.000002313 0.000275638 17 6 0.000169414 0.000004671 -0.000204347 18 1 0.000019066 -0.000000068 -0.000020399 19 1 0.000014194 0.000000325 -0.000017803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559961 RMS 0.000131451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011319620 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.70683 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868439 -0.729151 0.530586 2 6 0 1.950740 -1.416508 -0.175799 3 6 0 0.912274 -0.744233 -0.975799 4 6 0 0.912401 0.743755 -0.976204 5 6 0 1.950804 1.416288 -0.176340 6 6 0 2.868448 0.729157 0.530338 7 1 0 3.634967 -1.228886 1.121342 8 1 0 1.940022 -2.506638 -0.186340 9 1 0 1.940111 2.506412 -0.187261 10 1 0 3.634948 1.229082 1.120971 11 6 0 0.015055 1.470057 -1.663601 12 1 0 -0.768715 1.040164 -2.271768 13 1 0 0.006964 2.549954 -1.674252 14 16 0 -2.090331 0.001090 0.834719 15 8 0 -3.151876 -0.000937 -0.087540 16 8 0 -1.898604 -0.000093 2.226516 17 6 0 0.014630 -1.470757 -1.662568 18 1 0 -0.769244 -1.041076 -2.270755 19 1 0 0.006350 -2.550663 -1.672623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469009 1.473216 0.000000 4 C 2.875058 2.526962 1.487989 0.000000 5 C 2.438177 2.832796 2.526961 1.473216 0.000000 6 C 1.458308 2.438175 2.875055 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962750 3.393719 8 H 2.129648 1.090233 2.187597 3.499278 3.922953 9 H 3.441797 3.922951 3.499277 2.187596 1.090231 10 H 2.184208 3.393717 3.962748 3.470727 2.134104 11 C 4.218148 3.780567 2.486193 1.343598 2.441713 12 H 4.920626 4.221820 2.772965 2.143011 3.453704 13 H 4.878717 4.664381 3.486990 2.137625 2.703230 14 S 5.021469 4.400112 3.584567 3.584326 4.399523 15 O 6.095619 5.296067 4.225969 4.226421 5.296580 16 O 5.111987 4.753399 4.325460 4.325791 4.753714 17 C 3.674797 2.441710 1.343598 2.486193 3.780566 18 H 4.601907 3.453708 2.143019 2.772979 4.221833 19 H 4.045193 2.703228 2.137627 3.486993 4.664382 6 7 8 9 10 6 C 0.000000 7 H 2.184210 0.000000 8 H 3.441797 2.493095 0.000000 9 H 2.129646 4.305512 5.013050 0.000000 10 H 1.089171 2.457968 4.305512 2.493093 0.000000 11 C 3.674799 5.305089 4.658529 2.638077 4.573350 12 H 4.601899 6.004515 4.926060 3.719246 5.562249 13 H 4.045196 5.937793 5.614242 2.439281 4.766575 14 S 5.021177 5.862938 4.855410 4.854436 5.862484 15 O 6.095828 7.002178 5.675889 5.676714 7.002459 16 O 5.112104 5.775098 5.180703 5.181180 5.775231 17 C 4.218144 4.573347 2.638074 4.658528 5.305085 18 H 4.920635 5.562254 3.719244 4.926076 6.004525 19 H 4.878715 4.766571 2.439275 5.614244 5.937791 11 12 13 14 15 11 C 0.000000 12 H 1.081190 0.000000 13 H 1.079981 1.799492 0.000000 14 S 3.582194 3.532224 4.146118 0.000000 15 O 3.831089 3.396204 4.359240 1.406216 0.000000 16 O 4.577820 4.753246 5.034871 1.404941 2.631643 17 C 2.940814 2.699904 4.020736 3.582407 3.829862 18 H 2.699916 2.081240 3.722071 3.532046 3.394886 19 H 4.020739 3.722061 5.100617 4.146599 4.357520 16 17 18 19 16 O 0.000000 17 C 4.576931 0.000000 18 H 4.752320 1.081191 0.000000 19 H 5.033641 1.079984 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4290804 0.5755625 0.5508026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0256824722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131194839557E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000662 -0.000003088 0.000000074 2 6 0.000057981 0.000004929 -0.000061698 3 6 0.000108655 -0.000003429 -0.000132565 4 6 0.000108810 0.000003461 -0.000132881 5 6 0.000058146 -0.000004952 -0.000061897 6 6 0.000000693 0.000003112 -0.000000009 7 1 -0.000005384 0.000000712 0.000002890 8 1 0.000005016 0.000000526 -0.000005674 9 1 0.000005039 -0.000000530 -0.000005699 10 1 -0.000005383 -0.000000708 0.000002882 11 6 0.000158779 -0.000004489 -0.000190048 12 1 0.000017863 0.000000076 -0.000018902 13 1 0.000013318 -0.000000316 -0.000016569 14 16 -0.000306487 0.000004412 0.000531745 15 8 0.000078129 -0.000001841 0.000058826 16 8 -0.000484860 -0.000002457 0.000254095 17 6 0.000158020 0.000004366 -0.000189270 18 1 0.000017777 -0.000000084 -0.000018830 19 1 0.000013225 0.000000303 -0.000016470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531745 RMS 0.000124526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012420484 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.95121 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868731 -0.729150 0.530678 2 6 0 1.953468 -1.416499 -0.178870 3 6 0 0.917538 -0.744221 -0.982156 4 6 0 0.917676 0.743741 -0.982575 5 6 0 1.953540 1.416278 -0.179422 6 6 0 2.868743 0.729157 0.530426 7 1 0 3.633317 -1.228879 1.123941 8 1 0 1.942933 -2.506626 -0.189651 9 1 0 1.943036 2.506400 -0.190589 10 1 0 3.633299 1.229076 1.123567 11 6 0 0.022544 1.470007 -1.672870 12 1 0 -0.759550 1.039946 -2.283072 13 1 0 0.014502 2.549889 -1.683735 14 16 0 -2.095584 0.001177 0.844031 15 8 0 -3.149893 -0.001010 -0.086529 16 8 0 -1.916003 -0.000189 2.237504 17 6 0 0.022083 -1.470711 -1.671795 18 1 0 -0.760121 -1.040862 -2.282009 19 1 0 0.013835 -2.550601 -1.682043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469018 1.473220 0.000000 4 C 2.875058 2.526943 1.487962 0.000000 5 C 2.438171 2.832777 2.526942 1.473220 0.000000 6 C 1.458307 2.438169 2.875056 2.469017 1.346705 7 H 1.089165 2.134106 3.470734 3.962744 3.393709 8 H 2.129647 1.090231 2.187595 3.499252 3.922931 9 H 3.441790 3.922930 3.499251 2.187594 1.090229 10 H 2.184200 3.393706 3.962742 3.470734 2.134107 11 C 4.218139 3.780532 2.486143 1.343589 2.441725 12 H 4.920500 4.221641 2.772771 2.142923 3.453669 13 H 4.878765 4.664380 3.486954 2.137644 2.703313 14 S 5.027523 4.410323 3.601316 3.601059 4.409691 15 O 6.093848 5.296832 4.230663 4.231155 5.297393 16 O 5.132088 4.776777 4.353016 4.353398 4.777161 17 C 3.674806 2.441722 1.343588 2.486143 3.780530 18 H 4.601841 3.453673 2.142931 2.772786 4.221655 19 H 4.045275 2.703311 2.137646 3.486957 4.664381 6 7 8 9 10 6 C 0.000000 7 H 2.184202 0.000000 8 H 3.441791 2.493102 0.000000 9 H 2.129645 4.305502 5.013025 0.000000 10 H 1.089166 2.457955 4.305502 2.493101 0.000000 11 C 3.674809 5.305075 4.658481 2.638096 4.573364 12 H 4.601834 6.004380 4.925850 3.719266 5.562201 13 H 4.045277 5.937841 5.614221 2.439389 4.766674 14 S 5.027210 5.866147 4.864893 4.863849 5.865661 15 O 6.094076 6.998917 5.676762 5.677663 6.999224 16 O 5.132236 5.791774 5.202374 5.202961 5.791951 17 C 4.218135 4.573360 2.638093 4.658480 5.305071 18 H 4.920509 5.562206 3.719264 4.925867 6.004391 19 H 4.878763 4.766670 2.439382 5.614223 5.937838 11 12 13 14 15 11 C 0.000000 12 H 1.081190 0.000000 13 H 1.079966 1.799525 0.000000 14 S 3.602599 3.555672 4.163892 0.000000 15 O 3.839887 3.409125 4.367098 1.406241 0.000000 16 O 4.605482 4.780677 5.060223 1.404998 2.631276 17 C 2.940719 2.699632 4.020625 3.602825 3.838558 18 H 2.699645 2.080809 3.721756 3.555478 3.407703 19 H 4.020628 3.721745 5.100490 4.164404 4.365232 16 17 18 19 16 O 0.000000 17 C 4.604479 0.000000 18 H 4.779650 1.081192 0.000000 19 H 5.058825 1.079970 1.799521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4229952 0.5735530 0.5480543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7775271886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131722665413E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.51D-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 0.000002678 -0.000002910 -0.000002802 2 6 0.000055292 0.000004632 -0.000058728 3 6 0.000101541 -0.000003226 -0.000123132 4 6 0.000101709 0.000003270 -0.000123470 5 6 0.000055474 -0.000004652 -0.000058943 6 6 0.000002711 0.000002937 -0.000002893 7 1 -0.000004789 0.000000667 0.000002327 8 1 0.000004774 0.000000494 -0.000005382 9 1 0.000004799 -0.000000497 -0.000005409 10 1 -0.000004788 -0.000000664 0.000002319 11 6 0.000147512 -0.000004175 -0.000175277 12 1 0.000016576 0.000000093 -0.000017363 13 1 0.000012371 -0.000000295 -0.000015279 14 16 -0.000290587 0.000004631 0.000503745 15 8 0.000084542 -0.000001935 0.000054660 16 8 -0.000465281 -0.000002607 0.000232544 17 6 0.000146705 0.000004057 -0.000174456 18 1 0.000016487 -0.000000102 -0.000017288 19 1 0.000012273 0.000000282 -0.000015174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503745 RMS 0.000117705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013711904 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.19559 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869137 -0.729149 0.530617 2 6 0 1.956233 -1.416490 -0.181975 3 6 0 0.922759 -0.744208 -0.988422 4 6 0 0.922910 0.743727 -0.988856 5 6 0 1.956315 1.416268 -0.182539 6 6 0 2.869151 0.729156 0.530362 7 1 0 3.631842 -1.228872 1.126290 8 1 0 1.945878 -2.506614 -0.192989 9 1 0 1.945997 2.506387 -0.193946 10 1 0 3.631826 1.229070 1.125912 11 6 0 0.029924 1.469961 -1.681941 12 1 0 -0.750550 1.039737 -2.294102 13 1 0 0.021927 2.549827 -1.693010 14 16 0 -2.100826 0.001273 0.853364 15 8 0 -3.147601 -0.001091 -0.085700 16 8 0 -1.933719 -0.000298 2.248444 17 6 0 0.029423 -1.470667 -1.680817 18 1 0 -0.751169 -1.040657 -2.292983 19 1 0 0.021201 -2.550541 -1.691246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469027 1.473223 0.000000 4 C 2.875059 2.526925 1.487935 0.000000 5 C 2.438165 2.832758 2.526924 1.473223 0.000000 6 C 1.458305 2.438163 2.875056 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962739 3.393698 8 H 2.129646 1.090229 2.187592 3.499226 3.922910 9 H 3.441783 3.922908 3.499225 2.187592 1.090227 10 H 2.184192 3.393696 3.962737 3.470739 2.134110 11 C 4.218131 3.780497 2.486095 1.343580 2.441736 12 H 4.920379 4.221470 2.772585 2.142839 3.453635 13 H 4.878811 4.664379 3.486920 2.137662 2.703393 14 S 5.033707 4.420600 3.618008 3.617732 4.419921 15 O 6.091884 5.297333 4.234968 4.235505 5.297947 16 O 5.152629 4.800445 4.380659 4.381098 4.800907 17 C 3.674815 2.441733 1.343579 2.486095 3.780496 18 H 4.601779 3.453640 2.142848 2.772600 4.221484 19 H 4.045353 2.703390 2.137664 3.486923 4.664380 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493109 0.000000 9 H 2.129645 4.305491 5.013001 0.000000 10 H 1.089160 2.457942 4.305492 2.493108 0.000000 11 C 3.674818 5.305061 4.658434 2.638114 4.573376 12 H 4.601771 6.004251 4.925648 3.719285 5.562155 13 H 4.045356 5.937886 5.614200 2.439492 4.766769 14 S 5.033370 5.869516 4.874440 4.873318 5.868992 15 O 6.092134 6.995513 5.677384 5.678371 6.995851 16 O 5.152812 5.808967 5.224318 5.225030 5.809193 17 C 4.218126 4.573373 2.638110 4.658433 5.305056 18 H 4.920389 5.562161 3.719283 4.925666 6.004261 19 H 4.878808 4.766764 2.439485 5.614202 5.937883 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079952 1.799557 0.000000 14 S 3.622831 3.578854 4.181534 0.000000 15 O 3.848200 3.421435 4.374532 1.406266 0.000000 16 O 4.633086 4.807941 5.085543 1.405054 2.630920 17 C 2.940628 2.699371 4.020519 3.623070 3.846756 18 H 2.699385 2.080395 3.721454 3.578644 3.419895 19 H 4.020522 3.721442 5.100368 4.182080 4.372502 16 17 18 19 16 O 0.000000 17 C 4.631955 0.000000 18 H 4.806801 1.081193 0.000000 19 H 5.083956 1.079956 1.799553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4171333 0.5715227 0.5453273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5329256448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132219061931E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000004736 -0.000002711 -0.000005528 2 6 0.000052642 0.000004315 -0.000055783 3 6 0.000094535 -0.000003009 -0.000113855 4 6 0.000094713 0.000003067 -0.000114215 5 6 0.000052841 -0.000004332 -0.000056014 6 6 0.000004775 0.000002740 -0.000005626 7 1 -0.000004185 0.000000619 0.000001795 8 1 0.000004538 0.000000461 -0.000005094 9 1 0.000004566 -0.000000464 -0.000005123 10 1 -0.000004184 -0.000000616 0.000001787 11 6 0.000136373 -0.000003845 -0.000160820 12 1 0.000015292 0.000000104 -0.000015869 13 1 0.000011436 -0.000000272 -0.000014015 14 16 -0.000275201 0.000004865 0.000476056 15 8 0.000090808 -0.000002034 0.000050950 16 8 -0.000445731 -0.000002769 0.000210999 17 6 0.000135515 0.000003732 -0.000159951 18 1 0.000015198 -0.000000111 -0.000015789 19 1 0.000011330 0.000000260 -0.000013904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476056 RMS 0.000111019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015234879 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.43996 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869670 -0.729148 0.530392 2 6 0 1.959041 -1.416480 -0.185114 3 6 0 0.927930 -0.744195 -0.994584 4 6 0 0.928095 0.743713 -0.995036 5 6 0 1.959134 1.416259 -0.185692 6 6 0 2.869688 0.729155 0.530132 7 1 0 3.630567 -1.228865 1.128367 8 1 0 1.948862 -2.506602 -0.196355 9 1 0 1.948998 2.506375 -0.197334 10 1 0 3.630554 1.229064 1.127985 11 6 0 0.037177 1.469916 -1.690793 12 1 0 -0.741739 1.039537 -2.304828 13 1 0 0.029226 2.549767 -1.702056 14 16 0 -2.106056 0.001382 0.862716 15 8 0 -3.144974 -0.001183 -0.085070 16 8 0 -1.951774 -0.000421 2.259329 17 6 0 0.036631 -1.470625 -1.689614 18 1 0 -0.742412 -1.040461 -2.303645 19 1 0 0.028432 -2.550484 -1.700211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875059 2.526907 1.487909 0.000000 5 C 2.438159 2.832739 2.526906 1.473227 0.000000 6 C 1.458303 2.438157 2.875056 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962733 3.393687 8 H 2.129646 1.090227 2.187590 3.499201 3.922889 9 H 3.441777 3.922887 3.499199 2.187590 1.090225 10 H 2.184183 3.393685 3.962731 3.470745 2.134112 11 C 4.218123 3.780464 2.486048 1.343571 2.441747 12 H 4.920264 4.221305 2.772406 2.142758 3.453603 13 H 4.878856 4.664378 3.486886 2.137680 2.703470 14 S 5.040036 4.430947 3.634628 3.634332 4.430216 15 O 6.089719 5.297550 4.238848 4.239434 5.298225 16 O 5.173644 4.824417 4.408384 4.408886 4.824968 17 C 3.674824 2.441744 1.343570 2.486049 3.780463 18 H 4.601719 3.453608 2.142768 2.772423 4.221321 19 H 4.045428 2.703467 2.137682 3.486890 4.664379 6 7 8 9 10 6 C 0.000000 7 H 2.184185 0.000000 8 H 3.441777 2.493116 0.000000 9 H 2.129644 4.305481 5.012977 0.000000 10 H 1.089153 2.457929 4.305481 2.493115 0.000000 11 C 3.674826 5.305047 4.658388 2.638129 4.573388 12 H 4.601710 6.004126 4.925454 3.719303 5.562111 13 H 4.045432 5.937930 5.614179 2.439590 4.766860 14 S 5.039672 5.873067 4.884053 4.882844 5.872501 15 O 6.089994 6.991966 5.677735 5.678820 6.992338 16 O 5.173868 5.826721 5.246550 5.247404 5.827003 17 C 4.218118 4.573384 2.638125 4.658388 5.305042 18 H 4.920274 5.562116 3.719301 4.925472 6.004137 19 H 4.878853 4.766855 2.439582 5.614182 5.937926 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079939 1.799588 0.000000 14 S 3.642863 3.601730 4.199018 0.000000 15 O 3.855978 3.433068 4.381499 1.406291 0.000000 16 O 4.660609 4.835000 5.110812 1.405110 2.630576 17 C 2.940541 2.699122 4.020418 3.643117 3.854404 18 H 2.699137 2.079998 3.721165 3.601500 3.431396 19 H 4.020421 3.721152 5.100252 4.199602 4.379284 16 17 18 19 16 O 0.000000 17 C 4.659335 0.000000 18 H 4.833732 1.081195 0.000000 19 H 5.109011 1.079943 1.799584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4115045 0.5694715 0.5426230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2920836064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132684683235E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006832 -0.000002490 -0.000008095 2 6 0.000050053 0.000003974 -0.000052876 3 6 0.000087664 -0.000002772 -0.000104766 4 6 0.000087854 0.000002845 -0.000105150 5 6 0.000050271 -0.000003988 -0.000053126 6 6 0.000006874 0.000002522 -0.000008202 7 1 -0.000003574 0.000000568 0.000001297 8 1 0.000004307 0.000000426 -0.000004809 9 1 0.000004337 -0.000000430 -0.000004840 10 1 -0.000003573 -0.000000564 0.000001287 11 6 0.000125405 -0.000003505 -0.000146725 12 1 0.000014016 0.000000110 -0.000014419 13 1 0.000010518 -0.000000249 -0.000012785 14 16 -0.000260416 0.000005117 0.000448769 15 8 0.000096893 -0.000002138 0.000047756 16 8 -0.000426270 -0.000002944 0.000189491 17 6 0.000124490 0.000003395 -0.000145804 18 1 0.000013914 -0.000000116 -0.000014335 19 1 0.000010405 0.000000236 -0.000012667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448769 RMS 0.000104495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017035816 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.68434 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870350 -0.729146 0.529988 2 6 0 1.961896 -1.416471 -0.188290 3 6 0 0.933043 -0.744182 -1.000630 4 6 0 0.933225 0.743700 -1.001102 5 6 0 1.962003 1.416249 -0.188883 6 6 0 2.870372 0.729155 0.529722 7 1 0 3.629519 -1.228857 1.130147 8 1 0 1.951889 -2.506590 -0.199748 9 1 0 1.952047 2.506362 -0.200753 10 1 0 3.629511 1.229058 1.129761 11 6 0 0.044288 1.469875 -1.699401 12 1 0 -0.733146 1.039345 -2.315212 13 1 0 0.036380 2.549711 -1.710851 14 16 0 -2.111275 0.001504 0.872083 15 8 0 -3.141988 -0.001286 -0.084655 16 8 0 -1.970189 -0.000562 2.270145 17 6 0 0.043689 -1.470585 -1.698160 18 1 0 -0.733879 -1.040272 -2.313958 19 1 0 0.035509 -2.550430 -1.708914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469044 1.473231 0.000000 4 C 2.875059 2.526888 1.487882 0.000000 5 C 2.438153 2.832720 2.526887 1.473231 0.000000 6 C 1.458301 2.438151 2.875056 2.469043 1.346709 7 H 1.089146 2.134113 3.470750 3.962727 3.393676 8 H 2.129646 1.090225 2.187587 3.499175 3.922867 9 H 3.441770 3.922865 3.499173 2.187587 1.090223 10 H 2.184175 3.393673 3.962724 3.470750 2.134114 11 C 4.218115 3.780433 2.486004 1.343563 2.441756 12 H 4.920153 4.221147 2.772234 2.142681 3.453572 13 H 4.878898 4.664376 3.486854 2.137698 2.703543 14 S 5.046530 4.441370 3.651161 3.650843 4.440580 15 O 6.087345 5.297464 4.242261 4.242904 5.298207 16 O 5.195171 4.848710 4.436181 4.436755 4.849362 17 C 3.674831 2.441753 1.343562 2.486004 3.780431 18 H 4.601662 3.453577 2.142692 2.772252 4.221164 19 H 4.045501 2.703540 2.137700 3.486858 4.664378 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493123 0.000000 9 H 2.129643 4.305470 5.012952 0.000000 10 H 1.089147 2.457916 4.305470 2.493122 0.000000 11 C 3.674835 5.305034 4.658344 2.638143 4.573398 12 H 4.601653 6.004006 4.925267 3.719319 5.562068 13 H 4.045504 5.937971 5.614159 2.439683 4.766947 14 S 5.046136 5.876827 4.893737 4.892430 5.876215 15 O 6.087649 6.988274 5.677797 5.678993 6.988687 16 O 5.195440 5.845086 5.269084 5.270098 5.845432 17 C 4.218110 4.573394 2.638138 4.658343 5.305028 18 H 4.920164 5.562074 3.719317 4.925287 6.004018 19 H 4.878895 4.766941 2.439675 5.614162 5.937967 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 H 1.079926 1.799619 0.000000 14 S 3.662662 3.624253 4.216317 0.000000 15 O 3.863168 3.443954 4.387952 1.406316 0.000000 16 O 4.688027 4.861809 5.136005 1.405164 2.630246 17 C 2.940460 2.698883 4.020322 3.662932 3.861448 18 H 2.698900 2.079618 3.720889 3.624000 3.442132 19 H 4.020326 3.720875 5.100141 4.216942 4.385526 16 17 18 19 16 O 0.000000 17 C 4.686589 0.000000 18 H 4.860397 1.081197 0.000000 19 H 5.133962 1.079930 1.799615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4061206 0.5673989 0.5399424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0552358091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133120303711E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008954 -0.000002260 -0.000010503 2 6 0.000047538 0.000003615 -0.000050011 3 6 0.000080950 -0.000002520 -0.000095893 4 6 0.000081151 0.000002607 -0.000096305 5 6 0.000047778 -0.000003625 -0.000050280 6 6 0.000009001 0.000002297 -0.000010618 7 1 -0.000002958 0.000000513 0.000000831 8 1 0.000004086 0.000000389 -0.000004531 9 1 0.000004119 -0.000000392 -0.000004564 10 1 -0.000002955 -0.000000509 0.000000821 11 6 0.000114657 -0.000003154 -0.000133039 12 1 0.000012750 0.000000110 -0.000013018 13 1 0.000009619 -0.000000224 -0.000011591 14 16 -0.000246300 0.000005388 0.000421956 15 8 0.000102761 -0.000002249 0.000045149 16 8 -0.000406970 -0.000003132 0.000168050 17 6 0.000113679 0.000003050 -0.000132060 18 1 0.000012643 -0.000000116 -0.000012930 19 1 0.000009498 0.000000212 -0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421956 RMS 0.000098164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019172558 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.92871 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871196 -0.729145 0.529388 2 6 0 1.964806 -1.416461 -0.191502 3 6 0 0.938090 -0.744169 -1.006546 4 6 0 0.938291 0.743687 -1.007041 5 6 0 1.964929 1.416240 -0.192114 6 6 0 2.871223 0.729154 0.529116 7 1 0 3.628730 -1.228850 1.131603 8 1 0 1.954965 -2.506577 -0.203171 9 1 0 1.955147 2.506350 -0.204205 10 1 0 3.628726 1.229052 1.131211 11 6 0 0.051235 1.469836 -1.707738 12 1 0 -0.724801 1.039162 -2.325216 13 1 0 0.043370 2.549658 -1.719368 14 16 0 -2.116481 0.001643 0.881460 15 8 0 -3.138616 -0.001402 -0.084471 16 8 0 -1.988985 -0.000723 2.280879 17 6 0 0.050577 -1.470547 -1.706427 18 1 0 -0.725604 -1.040091 -2.323879 19 1 0 0.042411 -2.550378 -1.717325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875060 2.526870 1.487856 0.000000 5 C 2.438147 2.832701 2.526869 1.473234 0.000000 6 C 1.458299 2.438144 2.875056 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962721 3.393665 8 H 2.129645 1.090223 2.187585 3.499149 3.922845 9 H 3.441763 3.922843 3.499147 2.187584 1.090221 10 H 2.184165 3.393662 3.962718 3.470755 2.134116 11 C 4.218108 3.780402 2.485962 1.343555 2.441765 12 H 4.920047 4.220996 2.772069 2.142607 3.453542 13 H 4.878939 4.664374 3.486823 2.137715 2.703614 14 S 5.053209 4.451872 3.667588 3.667246 4.451017 15 O 6.084758 5.297052 4.245169 4.245876 5.297874 16 O 5.217248 4.873340 4.464039 4.464696 4.874106 17 C 3.674839 2.441761 1.343554 2.485962 3.780400 18 H 4.601608 3.453548 2.142619 2.772089 4.221013 19 H 4.045570 2.703610 2.137718 3.486828 4.664376 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493130 0.000000 9 H 2.129643 4.305459 5.012927 0.000000 10 H 1.089140 2.457902 4.305459 2.493129 0.000000 11 C 3.674842 5.305020 4.658302 2.638154 4.573407 12 H 4.601598 6.003891 4.925087 3.719334 5.562027 13 H 4.045574 5.938010 5.614139 2.439772 4.767030 14 S 5.052783 5.880828 4.903495 4.902079 5.880163 15 O 6.085094 6.984443 5.677548 5.678871 6.984900 16 O 5.217568 5.864116 5.291933 5.293131 5.864535 17 C 4.218102 4.573402 2.638149 4.658301 5.305014 18 H 4.920059 5.562033 3.719332 4.925108 6.003903 19 H 4.878935 4.767023 2.439763 5.614142 5.938005 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.079913 1.799649 0.000000 14 S 3.682191 3.646366 4.233396 0.000000 15 O 3.869714 3.454014 4.393840 1.406340 0.000000 16 O 4.715306 4.888316 5.161094 1.405217 2.629931 17 C 2.940384 2.698657 4.020232 3.682477 3.867826 18 H 2.698675 2.079254 3.720626 3.646087 3.452021 19 H 4.020236 3.720611 5.100037 4.234065 4.391176 16 17 18 19 16 O 0.000000 17 C 4.713683 0.000000 18 H 4.886739 1.081201 0.000000 19 H 5.158774 1.079917 1.799645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4009951 0.5653045 0.5372873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8226508095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000367 0.000000 -0.000439 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133526813460E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.85D-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 0.000011098 -0.000002016 -0.000012745 2 6 0.000045114 0.000003234 -0.000047206 3 6 0.000074423 -0.000002246 -0.000087267 4 6 0.000074644 0.000002348 -0.000087709 5 6 0.000045371 -0.000003239 -0.000047495 6 6 0.000011153 0.000002056 -0.000012871 7 1 -0.000002339 0.000000456 0.000000401 8 1 0.000003872 0.000000350 -0.000004257 9 1 0.000003908 -0.000000352 -0.000004292 10 1 -0.000002336 -0.000000452 0.000000389 11 6 0.000104163 -0.000002795 -0.000119798 12 1 0.000011502 0.000000107 -0.000011671 13 1 0.000008745 -0.000000199 -0.000010436 14 16 -0.000232952 0.000005678 0.000395712 15 8 0.000108395 -0.000002366 0.000043179 16 8 -0.000387879 -0.000003336 0.000146696 17 6 0.000103118 0.000002696 -0.000118750 18 1 0.000011388 -0.000000112 -0.000011577 19 1 0.000008614 0.000000187 -0.000010302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395712 RMS 0.000092055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021712163 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.17308 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872231 -0.729143 0.528577 2 6 0 1.967778 -1.416451 -0.194752 3 6 0 0.943062 -0.744156 -1.012313 4 6 0 0.943285 0.743674 -1.012834 5 6 0 1.967919 1.416231 -0.195386 6 6 0 2.872264 0.729154 0.528297 7 1 0 3.628235 -1.228842 1.132703 8 1 0 1.958096 -2.506564 -0.206624 9 1 0 1.958308 2.506338 -0.207691 10 1 0 3.628237 1.229046 1.132304 11 6 0 0.057996 1.469801 -1.715773 12 1 0 -0.716739 1.038987 -2.334792 13 1 0 0.050174 2.549608 -1.727576 14 16 0 -2.121674 0.001801 0.890837 15 8 0 -3.134832 -0.001535 -0.084539 16 8 0 -2.008185 -0.000908 2.291513 17 6 0 0.057270 -1.470511 -1.714380 18 1 0 -0.717623 -1.039919 -2.333361 19 1 0 0.049113 -2.550329 -1.725411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469061 1.473237 0.000000 4 C 2.875060 2.526852 1.487830 0.000000 5 C 2.438141 2.832682 2.526851 1.473237 0.000000 6 C 1.458296 2.438137 2.875055 2.469060 1.346712 7 H 1.089133 2.134116 3.470759 3.962715 3.393654 8 H 2.129645 1.090221 2.187581 3.499124 3.922824 9 H 3.441755 3.922821 3.499121 2.187581 1.090218 10 H 2.184156 3.393650 3.962711 3.470759 2.134117 11 C 4.218101 3.780373 2.485921 1.343548 2.441772 12 H 4.919946 4.220850 2.771911 2.142537 3.453514 13 H 4.878979 4.664373 3.486794 2.137732 2.703681 14 S 5.060099 4.462461 3.683888 3.683519 4.461531 15 O 6.081952 5.296297 4.247525 4.248307 5.297208 16 O 5.239917 4.898322 4.491942 4.492693 4.899219 17 C 3.674845 2.441768 1.343546 2.485922 3.780371 18 H 4.601556 3.453520 2.142549 2.771932 4.220870 19 H 4.045637 2.703677 2.137736 3.486799 4.664375 6 7 8 9 10 6 C 0.000000 7 H 2.184158 0.000000 8 H 3.441756 2.493137 0.000000 9 H 2.129643 4.305448 5.012902 0.000000 10 H 1.089133 2.457889 4.305448 2.493135 0.000000 11 C 3.674849 5.305007 4.658261 2.638163 4.573415 12 H 4.601546 6.003780 4.924914 3.719348 5.561987 13 H 4.045641 5.938047 5.614120 2.439855 4.767109 14 S 5.059634 5.885103 4.913333 4.911794 5.884379 15 O 6.082326 6.980476 5.676971 5.678439 6.980985 16 O 5.240297 5.883867 5.315109 5.316519 5.884370 17 C 4.218094 4.573410 2.638158 4.658260 5.305000 18 H 4.919959 5.561994 3.719346 4.924938 6.003793 19 H 4.878974 4.767102 2.439846 5.614123 5.938042 11 12 13 14 15 11 C 0.000000 12 H 1.081203 0.000000 13 H 1.079900 1.799679 0.000000 14 S 3.701405 3.668007 4.250215 0.000000 15 O 3.875553 3.463163 4.399110 1.406364 0.000000 16 O 4.742408 4.914460 5.186044 1.405269 2.629631 17 C 2.940313 2.698441 4.020147 3.701709 3.873473 18 H 2.698461 2.078907 3.720375 3.667696 3.460975 19 H 4.020151 3.720358 5.099938 4.250934 4.396172 16 17 18 19 16 O 0.000000 17 C 4.740571 0.000000 18 H 4.912693 1.081206 0.000000 19 H 5.183407 1.079905 1.799674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961439 0.5631878 0.5346592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5946379853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Exercise 3 TS comp\SJ1815_cheleo_both_IRCPM6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133905213257E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013259 -0.000001756 -0.000014823 2 6 0.000042784 0.000002833 -0.000044471 3 6 0.000068119 -0.000001955 -0.000078914 4 6 0.000068351 0.000002074 -0.000079386 5 6 0.000043069 -0.000002835 -0.000044784 6 6 0.000013318 0.000001802 -0.000014960 7 1 -0.000001719 0.000000396 0.000000006 8 1 0.000003666 0.000000308 -0.000003989 9 1 0.000003706 -0.000000311 -0.000004027 10 1 -0.000001716 -0.000000391 -0.000000006 11 6 0.000093966 -0.000002428 -0.000107033 12 1 0.000010275 0.000000098 -0.000010379 13 1 0.000007897 -0.000000174 -0.000009326 14 16 -0.000220433 0.000005995 0.000370098 15 8 0.000113764 -0.000002491 0.000041905 16 8 -0.000369059 -0.000003560 0.000125461 17 6 0.000092841 0.000002334 -0.000105912 18 1 0.000010153 -0.000000103 -0.000010278 19 1 0.000007758 0.000000162 -0.000009181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370098 RMS 0.000086198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024730567 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 14.41744 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001492 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41744 2 -0.01735 -14.17308 3 -0.01731 -13.92871 4 -0.01727 -13.68434 5 -0.01722 -13.43996 6 -0.01717 -13.19559 7 -0.01712 -12.95121 8 -0.01707 -12.70683 9 -0.01701 -12.46246 10 -0.01694 -12.21808 11 -0.01688 -11.97370 12 -0.01681 -11.72932 13 -0.01674 -11.48494 14 -0.01666 -11.24055 15 -0.01658 -10.99617 16 -0.01650 -10.75179 17 -0.01641 -10.50741 18 -0.01633 -10.26302 19 -0.01623 -10.01864 20 -0.01614 -9.77426 21 -0.01604 -9.52988 22 -0.01594 -9.28550 23 -0.01583 -9.04111 24 -0.01572 -8.79673 25 -0.01561 -8.55235 26 -0.01549 -8.30797 27 -0.01536 -8.06359 28 -0.01523 -7.81921 29 -0.01510 -7.57483 30 -0.01496 -7.33045 31 -0.01481 -7.08607 32 -0.01465 -6.84169 33 -0.01448 -6.59731 34 -0.01429 -6.35293 35 -0.01410 -6.10855 36 -0.01389 -5.86417 37 -0.01366 -5.61979 38 -0.01342 -5.37541 39 -0.01316 -5.13103 40 -0.01287 -4.88666 41 -0.01256 -4.64230 42 -0.01222 -4.39795 43 -0.01185 -4.15361 44 -0.01144 -3.90928 45 -0.01099 -3.66495 46 -0.01050 -3.42063 47 -0.00996 -3.17631 48 -0.00936 -2.93199 49 -0.00871 -2.68767 50 -0.00799 -2.44335 51 -0.00720 -2.19902 52 -0.00636 -1.95469 53 -0.00545 -1.71035 54 -0.00450 -1.46600 55 -0.00353 -1.22165 56 -0.00256 -0.97730 57 -0.00164 -0.73295 58 -0.00083 -0.48862 59 -0.00024 -0.24432 60 0.00000 0.00000 61 -0.00029 0.24431 62 -0.00134 0.48860 63 -0.00335 0.73294 64 -0.00640 0.97730 65 -0.01044 1.22165 66 -0.01526 1.46600 67 -0.02067 1.71035 68 -0.02644 1.95470 69 -0.03241 2.19905 70 -0.03843 2.44340 71 -0.04438 2.68775 72 -0.05014 2.93210 73 -0.05562 3.17645 74 -0.06074 3.42078 75 -0.06541 3.66510 76 -0.06958 3.90938 77 -0.07319 4.15360 78 -0.07626 4.39770 79 -0.07880 4.64165 80 -0.08089 4.88549 81 -0.08264 5.12941 82 -0.08412 5.37346 83 -0.08537 5.61758 84 -0.08645 5.86170 85 -0.08738 6.10576 86 -0.08820 6.34978 87 -0.08893 6.59383 88 -0.08961 6.83796 89 -0.09024 7.08217 90 -0.09085 7.32646 91 -0.09144 7.57079 92 -0.09200 7.81514 93 -0.09255 8.05951 94 -0.09309 8.30388 95 -0.09361 8.54826 96 -0.09411 8.79264 97 -0.09461 9.03702 98 -0.09508 9.28140 99 -0.09555 9.52578 100 -0.09600 9.77016 101 -0.09644 10.01454 102 -0.09686 10.25892 103 -0.09728 10.50330 104 -0.09767 10.74768 105 -0.09806 10.99206 106 -0.09844 11.23644 107 -0.09880 11.48083 108 -0.09915 11.72521 109 -0.09949 11.96959 110 -0.09982 12.21397 111 -0.10014 12.45835 112 -0.10044 12.70273 113 -0.10074 12.94711 114 -0.10102 13.19150 115 -0.10130 13.43588 116 -0.10156 13.68026 117 -0.10182 13.92464 118 -0.10206 14.16902 119 -0.10230 14.41340 120 -0.10252 14.65779 121 -0.10274 14.90217 122 -0.10294 15.14655 123 -0.10314 15.39093 124 -0.10333 15.63531 125 -0.10351 15.87969 126 -0.10368 16.12407 127 -0.10385 16.36845 128 -0.10400 16.61284 129 -0.10415 16.85722 130 -0.10429 17.10160 131 -0.10442 17.34598 132 -0.10455 17.59036 133 -0.10467 17.83474 134 -0.10478 18.07912 135 -0.10488 18.32350 136 -0.10498 18.56789 137 -0.10507 18.81227 138 -0.10515 19.05665 139 -0.10522 19.30103 140 -0.10529 19.54542 141 -0.10536 19.78980 142 -0.10541 20.03418 143 -0.10546 20.27857 144 -0.10551 20.52295 145 -0.10555 20.76734 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872231 -0.729143 0.528577 2 6 0 1.967778 -1.416451 -0.194752 3 6 0 0.943062 -0.744156 -1.012313 4 6 0 0.943285 0.743674 -1.012834 5 6 0 1.967919 1.416231 -0.195386 6 6 0 2.872264 0.729154 0.528297 7 1 0 3.628235 -1.228842 1.132703 8 1 0 1.958096 -2.506564 -0.206624 9 1 0 1.958308 2.506338 -0.207691 10 1 0 3.628237 1.229046 1.132304 11 6 0 0.057996 1.469801 -1.715773 12 1 0 -0.716739 1.038987 -2.334792 13 1 0 0.050174 2.549608 -1.727576 14 16 0 -2.121674 0.001801 0.890837 15 8 0 -3.134832 -0.001535 -0.084539 16 8 0 -2.008185 -0.000908 2.291513 17 6 0 0.057270 -1.470511 -1.714380 18 1 0 -0.717623 -1.039919 -2.333361 19 1 0 0.049113 -2.550329 -1.725411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469061 1.473237 0.000000 4 C 2.875060 2.526852 1.487830 0.000000 5 C 2.438141 2.832682 2.526851 1.473237 0.000000 6 C 1.458296 2.438137 2.875055 2.469060 1.346712 7 H 1.089133 2.134116 3.470759 3.962715 3.393654 8 H 2.129645 1.090221 2.187581 3.499124 3.922824 9 H 3.441755 3.922821 3.499121 2.187581 1.090218 10 H 2.184156 3.393650 3.962711 3.470759 2.134117 11 C 4.218101 3.780373 2.485921 1.343548 2.441772 12 H 4.919946 4.220850 2.771911 2.142537 3.453514 13 H 4.878979 4.664373 3.486794 2.137732 2.703681 14 S 5.060099 4.462461 3.683888 3.683519 4.461531 15 O 6.081952 5.296297 4.247525 4.248307 5.297208 16 O 5.239917 4.898322 4.491942 4.492693 4.899219 17 C 3.674845 2.441768 1.343546 2.485922 3.780371 18 H 4.601556 3.453520 2.142549 2.771932 4.220870 19 H 4.045637 2.703677 2.137736 3.486799 4.664375 6 7 8 9 10 6 C 0.000000 7 H 2.184158 0.000000 8 H 3.441756 2.493137 0.000000 9 H 2.129643 4.305448 5.012902 0.000000 10 H 1.089133 2.457889 4.305448 2.493135 0.000000 11 C 3.674849 5.305007 4.658261 2.638163 4.573415 12 H 4.601546 6.003780 4.924914 3.719348 5.561987 13 H 4.045641 5.938047 5.614120 2.439855 4.767109 14 S 5.059634 5.885103 4.913333 4.911794 5.884379 15 O 6.082326 6.980476 5.676971 5.678439 6.980985 16 O 5.240297 5.883867 5.315109 5.316519 5.884370 17 C 4.218094 4.573410 2.638158 4.658260 5.305000 18 H 4.919959 5.561994 3.719346 4.924938 6.003793 19 H 4.878974 4.767102 2.439846 5.614123 5.938042 11 12 13 14 15 11 C 0.000000 12 H 1.081203 0.000000 13 H 1.079900 1.799679 0.000000 14 S 3.701405 3.668007 4.250215 0.000000 15 O 3.875553 3.463163 4.399110 1.406364 0.000000 16 O 4.742408 4.914460 5.186044 1.405269 2.629631 17 C 2.940313 2.698441 4.020147 3.701709 3.873473 18 H 2.698461 2.078907 3.720375 3.667696 3.460975 19 H 4.020151 3.720358 5.099938 4.250934 4.396172 16 17 18 19 16 O 0.000000 17 C 4.740571 0.000000 18 H 4.912693 1.081206 0.000000 19 H 5.183407 1.079905 1.799674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961439 0.5631878 0.5346592 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18905 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22368 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946312 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133001 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.851637 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847563 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847570 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851647 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836013 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841581 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.856722 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576381 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567736 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369020 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836004 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841567 Mulliken charges: 1 1 C -0.133070 2 C -0.174284 3 C 0.053590 4 C 0.053688 5 C -0.174372 6 C -0.133001 7 H 0.148363 8 H 0.152437 9 H 0.152430 10 H 0.148353 11 C -0.369107 12 H 0.163987 13 H 0.158419 14 S 1.143278 15 O -0.576381 16 O -0.567736 17 C -0.369020 18 H 0.163996 19 H 0.158433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015292 2 C -0.021848 3 C 0.053590 4 C 0.053688 5 C -0.021942 6 C 0.015352 11 C -0.046702 14 S 1.143278 15 O -0.576381 16 O -0.567736 17 C -0.046591 APT charges: 1 1 C -0.133070 2 C -0.174284 3 C 0.053590 4 C 0.053688 5 C -0.174372 6 C -0.133001 7 H 0.148363 8 H 0.152437 9 H 0.152430 10 H 0.148353 11 C -0.369107 12 H 0.163987 13 H 0.158419 14 S 1.143278 15 O -0.576381 16 O -0.567736 17 C -0.369020 18 H 0.163996 19 H 0.158433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015292 2 C -0.021848 3 C 0.053590 4 C 0.053688 5 C -0.021942 6 C 0.015352 11 C -0.046702 14 S 1.143278 15 O -0.576381 16 O -0.567736 17 C -0.046591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0130 Z= -0.6504 Tot= 2.5799 N-N= 3.205946379853D+02 E-N=-5.697821890517D+02 KE=-3.403471892845D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.149 0.039 70.631 51.868 -0.015 77.929 This type of calculation cannot be archived. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:19:20 2018.