Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043681/Gau-796.inp" -scrdir="/home/scan-user-1/run/10043681/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 797. 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: ES64L-G09RevD.01 24-Apr-2013 12-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1212617.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85283 -0.72399 0.44645 C -1.80164 -1.41358 -0.05878 C -0.65605 -0.72992 -0.64526 C -0.65605 0.72992 -0.64526 C -1.80165 1.41358 -0.05878 C -2.85283 0.72399 0.44645 H -3.71958 -1.23183 0.86827 H -1.7839 -2.50333 -0.05894 H -1.7839 2.50333 -0.05894 H -3.71958 1.23183 0.86827 C 0.48516 1.41321 -0.99084 C 0.48517 -1.41321 -0.99084 S 1.81078 0. 0.37047 O 1.42182 0. 1.74025 O 3.12575 0. -0.18045 H 1.17755 1.09227 -1.76334 H 0.60156 2.46557 -0.75835 H 1.17755 -1.09227 -1.76334 H 0.60157 -2.46557 -0.75835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852832 -0.723993 0.446447 2 6 0 -1.801644 -1.413580 -0.058782 3 6 0 -0.656046 -0.729923 -0.645263 4 6 0 -0.656047 0.729923 -0.645263 5 6 0 -1.801645 1.413579 -0.058782 6 6 0 -2.852833 0.723991 0.446447 7 1 0 -3.719581 -1.231828 0.868269 8 1 0 -1.783903 -2.503327 -0.058940 9 1 0 -1.783904 2.503326 -0.058941 10 1 0 -3.719582 1.231826 0.868269 11 6 0 0.485163 1.413207 -0.990837 12 6 0 0.485165 -1.413206 -0.990835 13 16 0 1.810781 -0.000001 0.370471 14 8 0 1.421821 0.000004 1.740249 15 8 0 3.125750 -0.000001 -0.180452 16 1 0 1.177548 1.092266 -1.763338 17 1 0 0.601562 2.465570 -0.758353 18 1 0 1.177547 -1.092265 -1.763338 19 1 0 0.601565 -2.465569 -0.758351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851590 2.500192 1.459846 0.000000 5 C 2.435049 2.827159 2.500192 1.457306 0.000000 6 C 1.447984 2.435049 2.851591 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136365 1.089891 2.181925 3.474153 3.916946 9 H 3.437094 3.916946 3.474153 2.181924 1.089891 10 H 2.180463 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753523 2.452506 1.374285 2.469457 12 C 3.699056 2.469457 1.374285 2.452506 3.753523 13 S 4.720087 3.902830 2.765816 2.765817 3.902831 14 O 4.524462 3.952905 3.246689 3.246688 3.952903 15 O 6.054801 5.127594 3.879538 3.879540 5.127595 16 H 4.942258 4.249748 2.816475 2.177947 3.447368 17 H 4.853627 4.616558 3.435919 2.146355 2.715049 18 H 4.611153 3.447366 2.177946 2.816474 4.249747 19 H 4.051849 2.715049 2.146355 3.435920 4.616558 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437093 2.494649 0.000000 9 H 2.136366 4.307893 5.006653 0.000000 10 H 1.089534 2.463654 4.307892 2.494650 0.000000 11 C 3.699057 5.303994 4.621291 2.684298 4.600984 12 C 4.216114 4.600984 2.684299 4.621290 5.303995 13 S 4.720088 5.687715 4.401453 4.401454 5.687716 14 O 4.524461 5.358337 4.447518 4.447514 5.358336 15 O 6.054802 7.033901 5.512359 5.512360 7.033902 16 H 4.611155 6.025665 4.960187 3.696790 5.561179 17 H 4.051850 5.915144 5.556038 2.486172 4.779154 18 H 4.942256 5.561178 3.696790 4.960185 6.025664 19 H 4.853627 4.779154 2.486174 5.556038 5.915144 11 12 13 14 15 11 C 0.000000 12 C 2.826413 0.000000 13 S 2.368033 2.368029 0.000000 14 O 3.214545 3.214546 1.423932 0.000000 15 O 3.102673 3.102670 1.425714 2.567580 0.000000 16 H 1.085890 2.711742 2.479349 3.678019 2.737529 17 H 1.084004 3.887480 2.969090 3.604837 3.575547 18 H 2.711742 1.085890 2.479348 3.678022 2.737529 19 H 3.887480 1.084004 2.969085 3.604840 3.575542 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 2.184531 3.741650 0.000000 19 H 3.741650 4.931139 1.796585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052812 0.7011209 0.6546373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117610285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173719936E-02 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 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 4.412628 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412628 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659629 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643901 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051208 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412628 12 C -0.412628 13 S 1.340371 14 O -0.643901 15 O -0.672867 16 H 0.175703 17 H 0.165884 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051208 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071041 12 C -0.071041 13 S 1.340371 14 O -0.643901 15 O -0.672867 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051208 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412628 12 C -0.412628 13 S 1.340371 14 O -0.643901 15 O -0.672867 16 H 0.175703 17 H 0.165884 18 H 0.175703 19 H 0.165884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051208 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071041 12 C -0.071041 13 S 1.340371 14 O -0.643901 15 O -0.672867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117610285D+02 E-N=-6.035224397220D+02 KE=-3.434125256402D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.067 0.000 83.333 -27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000427 -0.000002067 -0.000000098 2 6 -0.000001553 -0.000000817 0.000001772 3 6 0.000005530 -0.000004490 -0.000002373 4 6 0.000006277 0.000004353 -0.000002842 5 6 -0.000002185 0.000000671 0.000001962 6 6 0.000001038 0.000002509 -0.000000295 7 1 -0.000000122 -0.000000135 -0.000000021 8 1 -0.000000016 -0.000000130 -0.000000125 9 1 -0.000000140 0.000000129 -0.000000032 10 1 -0.000000122 0.000000044 -0.000000035 11 6 -0.000008658 0.000000157 -0.000003873 12 6 -0.000008726 -0.000000400 -0.000004009 13 16 0.000005036 0.000000217 0.000005107 14 8 0.000000037 -0.000000085 0.000000911 15 8 0.000000791 -0.000000040 -0.000000130 16 1 0.000000537 -0.000000112 0.000001609 17 1 0.000000491 -0.000000402 0.000000507 18 1 0.000000882 0.000000147 0.000001420 19 1 0.000000478 0.000000452 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008726 RMS 0.000002624 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 -2.896773 -0.722807 0.426033 2 6 0 -1.843977 -1.412901 -0.080261 3 6 0 -0.701730 -0.727124 -0.663484 4 6 0 -0.701731 0.727124 -0.663484 5 6 0 -1.843978 1.412900 -0.080261 6 6 0 -2.896774 0.722805 0.426033 7 1 0 -3.762675 -1.232235 0.847599 8 1 0 -1.826513 -2.502516 -0.080270 9 1 0 -1.826514 2.502515 -0.080271 10 1 0 -3.762676 1.232233 0.847599 11 6 0 0.453935 1.404517 -0.998330 12 6 0 0.453937 -1.404516 -0.998328 13 16 0 1.758991 -0.000001 0.341451 14 8 0 1.379328 0.000004 1.716062 15 8 0 3.080202 -0.000001 -0.198869 16 1 0 1.125756 1.095233 -1.794438 17 1 0 0.572227 2.455236 -0.758559 18 1 0 1.125755 -1.095232 -1.794438 19 1 0 0.572230 -2.455235 -0.758557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450567 1.454361 0.000000 4 C 2.847378 2.494912 1.454249 0.000000 5 C 2.434329 2.825802 2.494912 1.454361 0.000000 6 C 1.445612 2.434329 2.847378 2.450567 1.356814 7 H 1.089505 2.138918 3.450782 3.935968 3.396920 8 H 2.137560 1.089755 2.181121 3.469272 3.915455 9 H 3.435768 3.915455 3.469272 2.181120 1.089755 10 H 2.179378 3.396920 3.935968 3.450782 2.138918 11 C 4.216818 3.749812 2.447770 1.380777 2.474535 12 C 3.704158 2.474535 1.380777 2.447770 3.749812 13 S 4.712297 3.893007 2.755676 2.755677 3.893009 14 O 4.524563 3.951300 3.243726 3.243725 3.951298 15 O 6.052865 5.124245 3.879121 3.879123 5.124247 16 H 4.941305 4.248347 2.817756 2.180428 3.443637 17 H 4.851513 4.610924 3.429202 2.149041 2.717462 18 H 4.609764 3.443635 2.180426 2.817755 4.248346 19 H 4.054447 2.717462 2.149042 3.429202 4.610924 6 7 8 9 10 6 C 0.000000 7 H 2.179377 0.000000 8 H 3.435767 2.494650 0.000000 9 H 2.137561 4.307902 5.005031 0.000000 10 H 1.089505 2.464468 4.307902 2.494651 0.000000 11 C 3.704158 5.304688 4.616079 2.692374 4.606185 12 C 4.216819 4.606185 2.692375 4.616078 5.304688 13 S 4.712298 5.680087 4.392752 4.392753 5.680088 14 O 4.524563 5.358437 4.445990 4.445986 5.358435 15 O 6.052866 7.031249 5.509310 5.509311 7.031250 16 H 4.609766 6.024469 4.959643 3.692521 5.558408 17 H 4.054447 5.913423 5.549174 2.493245 4.781932 18 H 4.941304 5.558406 3.692520 4.959641 6.024467 19 H 4.851514 4.781932 2.493246 5.549174 5.913423 11 12 13 14 15 11 C 0.000000 12 C 2.809033 0.000000 13 S 2.338986 2.338982 0.000000 14 O 3.193264 3.193264 1.426078 0.000000 15 O 3.083681 3.083677 1.427426 2.561236 0.000000 16 H 1.086641 2.708113 2.482447 3.686113 2.750497 17 H 1.084202 3.869001 2.940514 3.578174 3.554065 18 H 2.708113 1.086641 2.482446 3.686116 2.750497 19 H 3.869002 1.084202 2.940509 3.578176 3.554061 16 17 18 19 16 H 0.000000 17 H 1.796955 0.000000 18 H 2.190465 3.739687 0.000000 19 H 3.739687 4.910471 1.796955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207371 0.7029746 0.6560903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0026719331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.082136 0.000000 -0.037860 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) = 0.370008378030E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230675 0.000525264 -0.000002943 2 6 0.000521561 0.000138634 -0.000491354 3 6 -0.001042387 0.000967856 0.000636063 4 6 -0.001041637 -0.000967982 0.000635601 5 6 0.000520932 -0.000138776 -0.000491174 6 6 -0.000230053 -0.000524830 -0.000003140 7 1 0.000014850 -0.000004772 -0.000004508 8 1 0.000018214 0.000016512 -0.000015663 9 1 0.000018090 -0.000016519 -0.000015572 10 1 0.000014846 0.000004683 -0.000004520 11 6 0.003545774 -0.002003917 0.002770418 12 6 0.003545705 0.002003679 0.002770292 13 16 -0.005023155 0.000000204 -0.005389887 14 8 0.000315737 -0.000000087 -0.001237758 15 8 -0.000665972 -0.000000033 0.000507012 16 1 -0.000362915 0.000212105 -0.000126319 17 1 0.000221833 -0.000203132 0.000294957 18 1 -0.000362567 -0.000212061 -0.000126511 19 1 0.000221820 0.000203172 0.000295006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389887 RMS 0.001404618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055047853 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897387 -0.721191 0.425864 2 6 0 -1.842510 -1.412147 -0.081966 3 6 0 -0.704695 -0.723809 -0.661235 4 6 0 -0.704695 0.723809 -0.661236 5 6 0 -1.842511 1.412146 -0.081966 6 6 0 -2.897387 0.721189 0.425864 7 1 0 -3.762017 -1.232682 0.847425 8 1 0 -1.825535 -2.501596 -0.081221 9 1 0 -1.825537 2.501595 -0.081221 10 1 0 -3.762018 1.232680 0.847425 11 6 0 0.467050 1.395682 -0.986122 12 6 0 0.467052 -1.395681 -0.986120 13 16 0 1.751046 -0.000001 0.332924 14 8 0 1.380357 0.000004 1.712307 15 8 0 3.078200 -0.000001 -0.197264 16 1 0 1.114947 1.100667 -1.807484 17 1 0 0.584121 2.445665 -0.741887 18 1 0 1.114948 -1.100666 -1.807484 19 1 0 0.584123 -2.445664 -0.741884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447384 1.450512 0.000000 4 C 2.842130 2.488470 1.447617 0.000000 5 C 2.433471 2.824292 2.488470 1.450512 0.000000 6 C 1.442380 2.433471 2.842130 2.447384 1.359439 7 H 1.089460 2.140206 3.447061 3.930793 3.397556 8 H 2.139122 1.089582 2.180190 3.463515 3.913779 9 H 3.433999 3.913779 3.463514 2.180190 1.089582 10 H 2.177823 3.397556 3.930792 3.447061 2.140206 11 C 4.218328 3.746394 2.443518 1.389227 2.480291 12 C 3.710537 2.480291 1.389227 2.443518 3.746394 13 S 4.704963 3.883289 2.746437 2.746438 3.883291 14 O 4.524837 3.949741 3.241149 3.241148 3.949739 15 O 6.051119 5.120629 3.879363 3.879364 5.120630 16 H 4.940226 4.247140 2.820230 2.183348 3.438167 17 H 4.849074 4.605078 3.422443 2.152288 2.718860 18 H 4.607675 3.438167 2.183348 2.820230 4.247140 19 H 4.056890 2.718860 2.152288 3.422443 4.605078 6 7 8 9 10 6 C 0.000000 7 H 2.177823 0.000000 8 H 3.433999 2.494492 0.000000 9 H 2.139122 4.307803 5.003191 0.000000 10 H 1.089460 2.465363 4.307803 2.494492 0.000000 11 C 3.710537 5.306148 4.611243 2.701452 4.612318 12 C 4.218328 4.612318 2.701452 4.611243 5.306148 13 S 4.704964 5.672573 4.384225 4.384227 5.672573 14 O 4.524836 5.358316 4.444377 4.444374 5.358314 15 O 6.051119 7.028474 5.506184 5.506186 7.028475 16 H 4.607676 6.023109 4.960113 3.686330 5.554346 17 H 4.056890 5.911435 5.542411 2.499211 4.783949 18 H 4.940226 5.554346 3.686330 4.960113 6.023109 19 H 4.849073 4.783949 2.499211 5.542410 5.911435 11 12 13 14 15 11 C 0.000000 12 C 2.791363 0.000000 13 S 2.310078 2.310074 0.000000 14 O 3.172312 3.172313 1.428323 0.000000 15 O 3.064038 3.064035 1.429138 2.555216 0.000000 16 H 1.086941 2.706688 2.489465 3.697408 2.767425 17 H 1.084353 3.850883 2.915170 3.555041 3.535298 18 H 2.706688 1.086941 2.489464 3.697410 2.767423 19 H 3.850883 1.084353 2.915166 3.555044 3.535293 16 17 18 19 16 H 0.000000 17 H 1.796189 0.000000 18 H 2.201333 3.740821 0.000000 19 H 3.740821 4.891330 1.796190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360085 0.7046818 0.6575019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770745037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263606502398E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484458 0.001129486 -0.000036309 2 6 0.001057049 0.000385401 -0.001119771 3 6 -0.002108107 0.001976067 0.001447698 4 6 -0.002108083 -0.001976080 0.001447679 5 6 0.001057053 -0.000385414 -0.001119795 6 6 -0.000484428 -0.001129480 -0.000036313 7 1 0.000035988 -0.000017579 -0.000004047 8 1 0.000045934 0.000042686 -0.000039191 9 1 0.000045932 -0.000042687 -0.000039191 10 1 0.000035991 0.000017579 -0.000004046 11 6 0.007997983 -0.004962441 0.006701546 12 6 0.007997928 0.004962387 0.006701529 13 16 -0.011914245 0.000000186 -0.012765663 14 8 0.000749140 -0.000000086 -0.002867559 15 8 -0.001569711 -0.000000024 0.001176858 16 1 -0.000713568 0.000392589 -0.000447690 17 1 0.000536577 -0.000453562 0.000725982 18 1 -0.000713547 -0.000392589 -0.000447695 19 1 0.000536569 0.000453562 0.000725978 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765663 RMS 0.003290835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025481680 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898147 -0.719313 0.425758 2 6 0 -1.840865 -1.411415 -0.083869 3 6 0 -0.708098 -0.720448 -0.658742 4 6 0 -0.708099 0.720448 -0.658742 5 6 0 -1.840866 1.411414 -0.083869 6 6 0 -2.898147 0.719311 0.425758 7 1 0 -3.761261 -1.233148 0.847432 8 1 0 -1.824588 -2.500686 -0.082003 9 1 0 -1.824590 2.500685 -0.082003 10 1 0 -3.761262 1.233145 0.847432 11 6 0 0.480592 1.386918 -0.974157 12 6 0 0.480593 -1.386917 -0.974155 13 16 0 1.743281 0.000000 0.324600 14 8 0 1.381315 0.000004 1.708626 15 8 0 3.076159 -0.000001 -0.195755 16 1 0 1.102866 1.107448 -1.820756 17 1 0 0.595014 2.436633 -0.726794 18 1 0 1.102866 -1.107448 -1.820755 19 1 0 0.595017 -2.436632 -0.726792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362560 0.000000 3 C 2.443861 1.446055 0.000000 4 C 2.836435 2.481628 1.440897 0.000000 5 C 2.432603 2.822828 2.481628 1.446055 0.000000 6 C 1.438624 2.432603 2.836435 2.443861 1.362560 7 H 1.089404 2.141733 3.442851 3.925162 3.398373 8 H 2.140944 1.089395 2.179088 3.457584 3.912134 9 H 3.432016 3.912134 3.457584 2.179088 1.089395 10 H 2.175975 3.398373 3.925162 3.442851 2.141733 11 C 4.220408 3.743319 2.439972 1.398804 2.486439 12 C 3.717706 2.486439 1.398804 2.439972 3.743319 13 S 4.697925 3.873634 2.737748 2.737749 3.873635 14 O 4.525148 3.948111 3.238693 3.238692 3.948109 15 O 6.049464 5.116809 3.879949 3.879950 5.116810 16 H 4.938824 4.245821 2.823309 2.186238 3.431432 17 H 4.846705 4.599384 3.416123 2.155928 2.719916 18 H 4.604951 3.431432 2.186238 2.823309 4.245821 19 H 4.059526 2.719916 2.155928 3.416123 4.599384 6 7 8 9 10 6 C 0.000000 7 H 2.175975 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140944 4.307674 5.001372 0.000000 10 H 1.089404 2.466293 4.307674 2.494234 0.000000 11 C 3.717706 5.308130 4.606871 2.711140 4.618999 12 C 4.220408 4.618999 2.711140 4.606871 5.308130 13 S 4.697925 5.665156 4.375894 4.375895 5.665156 14 O 4.525147 5.358023 4.442704 4.442701 5.358021 15 O 6.049465 7.025610 5.503062 5.503064 7.025611 16 H 4.604952 6.021407 4.961037 3.678909 5.549303 17 H 4.059526 5.909536 5.536005 2.504865 4.785782 18 H 4.938824 5.549302 3.678908 4.961037 6.021407 19 H 4.846704 4.785782 2.504864 5.536005 5.909535 11 12 13 14 15 11 C 0.000000 12 C 2.773835 0.000000 13 S 2.281380 2.281377 0.000000 14 O 3.151532 3.151533 1.430576 0.000000 15 O 3.044080 3.044077 1.430850 2.549346 0.000000 16 H 1.087225 2.706624 2.497824 3.709515 2.785850 17 H 1.084519 3.833251 2.891561 3.533653 3.517850 18 H 2.706624 1.087225 2.497823 3.709517 2.785848 19 H 3.833251 1.084519 2.891558 3.533655 3.517846 16 17 18 19 16 H 0.000000 17 H 1.794825 0.000000 18 H 2.214896 3.743684 0.000000 19 H 3.743684 4.873265 1.794825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511296 0.7063154 0.6588670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5414330068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609854264781E-03 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842864 0.001954927 -0.000063516 2 6 0.001728520 0.000671318 -0.001964226 3 6 -0.003434215 0.003028733 0.002538577 4 6 -0.003434209 -0.003028755 0.002538567 5 6 0.001728533 -0.000671328 -0.001964244 6 6 -0.000842851 -0.001954926 -0.000063517 7 1 0.000066523 -0.000036108 0.000006927 8 1 0.000077716 0.000073192 -0.000057484 9 1 0.000077716 -0.000073191 -0.000057487 10 1 0.000066527 0.000036109 0.000006927 11 6 0.013394432 -0.008527291 0.011343538 12 6 0.013394386 0.008527254 0.011343532 13 16 -0.019851306 0.000000205 -0.021295104 14 8 0.001179381 -0.000000102 -0.004804293 15 8 -0.002719860 -0.000000026 0.001877924 16 1 -0.001153765 0.000664564 -0.000858500 17 1 0.000859554 -0.000735575 0.001165440 18 1 -0.001153760 -0.000664571 -0.000858492 19 1 0.000859542 0.000735571 0.001165431 ------------------------------------------------------------------- Cartesian Forces: Max 0.021295104 RMS 0.005514540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010989656 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899014 -0.717272 0.425678 2 6 0 -1.839119 -1.410718 -0.085924 3 6 0 -0.711633 -0.717342 -0.656049 4 6 0 -0.711634 0.717342 -0.656049 5 6 0 -1.839120 1.410717 -0.085924 6 6 0 -2.899014 0.717270 0.425678 7 1 0 -3.760423 -1.233645 0.847586 8 1 0 -1.823685 -2.499812 -0.082650 9 1 0 -1.823687 2.499811 -0.082650 10 1 0 -3.760423 1.233642 0.847586 11 6 0 0.494351 1.378115 -0.962295 12 6 0 0.494353 -1.378114 -0.962294 13 16 0 1.735626 0.000000 0.316378 14 8 0 1.382187 0.000004 1.704901 15 8 0 3.074022 -0.000001 -0.194346 16 1 0 1.090056 1.115172 -1.833479 17 1 0 0.605347 2.427887 -0.712686 18 1 0 1.090057 -1.115172 -1.833479 19 1 0 0.605349 -2.427886 -0.712684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366009 0.000000 3 C 2.440239 1.441193 0.000000 4 C 2.830703 2.474854 1.434683 0.000000 5 C 2.431758 2.821434 2.474854 1.441193 0.000000 6 C 1.434542 2.431758 2.830703 2.440239 1.366009 7 H 1.089345 2.143409 3.438401 3.919487 3.399337 8 H 2.142936 1.089208 2.177761 3.451886 3.910560 9 H 3.429919 3.910560 3.451886 2.177761 1.089208 10 H 2.173960 3.399337 3.919487 3.438401 2.143409 11 C 4.222800 3.740414 2.437032 1.408832 2.492825 12 C 3.725334 2.492825 1.408832 2.437032 3.740414 13 S 4.691088 3.864036 2.729335 2.729336 3.864037 14 O 4.525436 3.946391 3.236163 3.236162 3.946389 15 O 6.047814 5.112810 3.880584 3.880585 5.112812 16 H 4.937036 4.244307 2.826753 2.188766 3.423649 17 H 4.844424 4.593814 3.410294 2.159540 2.720825 18 H 4.601608 3.423648 2.188766 2.826754 4.244307 19 H 4.062343 2.720824 2.159540 3.410294 4.593814 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429919 2.493886 0.000000 9 H 2.142936 4.307548 4.999622 0.000000 10 H 1.089345 2.467287 4.307548 2.493886 0.000000 11 C 3.725334 5.310373 4.602758 2.721264 4.625975 12 C 4.222800 4.625975 2.721264 4.602758 5.310372 13 S 4.691089 5.657792 4.367719 4.367721 5.657792 14 O 4.525435 5.357547 4.440949 4.440946 5.357546 15 O 6.047815 7.022615 5.499914 5.499917 7.022616 16 H 4.601608 6.019318 4.962197 3.670494 5.543401 17 H 4.062343 5.907724 5.529860 2.510443 4.787548 18 H 4.937036 5.543401 3.670493 4.962197 6.019318 19 H 4.844424 4.787548 2.510443 5.529860 5.907724 11 12 13 14 15 11 C 0.000000 12 C 2.756229 0.000000 13 S 2.252769 2.252767 0.000000 14 O 3.130715 3.130716 1.432799 0.000000 15 O 3.023847 3.023844 1.432530 2.543510 0.000000 16 H 1.087642 2.707454 2.506443 3.721435 2.804727 17 H 1.084733 3.815792 2.868997 3.513236 3.501096 18 H 2.707454 1.087642 2.506442 3.721436 2.804725 19 H 3.815792 1.084733 2.868994 3.513238 3.501092 16 17 18 19 16 H 0.000000 17 H 1.792858 0.000000 18 H 2.230345 3.747584 0.000000 19 H 3.747584 4.855773 1.792858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662502 0.7079202 0.6602027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031887065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246473277281E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249973 0.002831182 -0.000104897 2 6 0.002408778 0.000908403 -0.002886224 3 6 -0.004654806 0.003723485 0.003772569 4 6 -0.004654801 -0.003723514 0.003772561 5 6 0.002408791 -0.000908416 -0.002886238 6 6 -0.001249968 -0.002831177 -0.000104895 7 1 0.000101013 -0.000058317 0.000024729 8 1 0.000104443 0.000098896 -0.000068601 9 1 0.000104444 -0.000098893 -0.000068604 10 1 0.000101018 0.000058317 0.000024727 11 6 0.018855674 -0.012194491 0.016054994 12 6 0.018855624 0.012194454 0.016054998 13 16 -0.027738392 0.000000242 -0.029881726 14 8 0.001501962 -0.000000122 -0.006936656 15 8 -0.004042191 -0.000000033 0.002482411 16 1 -0.001601199 0.000976800 -0.001203347 17 1 0.001175397 -0.001012052 0.001578773 18 1 -0.001601197 -0.000976812 -0.001203333 19 1 0.001175384 0.001012049 0.001578758 ------------------------------------------------------------------- Cartesian Forces: Max 0.029881726 RMS 0.007754622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007489586 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899944 -0.715175 0.425586 2 6 0 -1.837362 -1.410074 -0.088074 3 6 0 -0.715013 -0.714707 -0.653194 4 6 0 -0.715013 0.714707 -0.653194 5 6 0 -1.837363 1.410073 -0.088074 6 6 0 -2.899944 0.715173 0.425586 7 1 0 -3.759523 -1.234186 0.847846 8 1 0 -1.822842 -2.498999 -0.083198 9 1 0 -1.822844 2.498998 -0.083199 10 1 0 -3.759524 1.234184 0.847846 11 6 0 0.508146 1.369173 -0.950397 12 6 0 0.508148 -1.369172 -0.950395 13 16 0 1.728012 0.000000 0.308154 14 8 0 1.382964 0.000003 1.701016 15 8 0 3.071735 -0.000001 -0.193028 16 1 0 1.077017 1.123485 -1.845024 17 1 0 0.615534 2.419207 -0.699008 18 1 0 1.077018 -1.123484 -1.845023 19 1 0 0.615537 -2.419206 -0.699006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369603 0.000000 3 C 2.436737 1.436162 0.000000 4 C 2.825287 2.468546 1.429414 0.000000 5 C 2.430968 2.820147 2.468546 1.436162 0.000000 6 C 1.430348 2.430968 2.825287 2.436737 1.369603 7 H 1.089290 2.145131 3.433951 3.914121 3.400405 8 H 2.145003 1.089032 2.176207 3.446750 3.909102 9 H 3.427814 3.909102 3.446750 2.176207 1.089032 10 H 2.171907 3.400405 3.914121 3.433951 2.145131 11 C 4.225270 3.737542 2.434544 1.418723 2.499337 12 C 3.733112 2.499337 1.418723 2.434544 3.737542 13 S 4.684360 3.854503 2.720912 2.720913 3.854504 14 O 4.525648 3.944573 3.233360 3.233359 3.944571 15 O 6.046082 5.108675 3.880982 3.880983 5.108676 16 H 4.934831 4.242569 2.830332 2.190646 3.415057 17 H 4.842277 4.588391 3.404977 2.162817 2.721819 18 H 4.597674 3.415057 2.190646 2.830332 4.242570 19 H 4.065345 2.721818 2.162817 3.404977 4.588391 6 7 8 9 10 6 C 0.000000 7 H 2.171907 0.000000 8 H 3.427814 2.493457 0.000000 9 H 2.145003 4.307462 4.997996 0.000000 10 H 1.089290 2.468370 4.307462 2.493457 0.000000 11 C 3.733112 5.312641 4.598727 2.731676 4.633024 12 C 4.225270 4.633024 2.731676 4.598727 5.312641 13 S 4.684361 5.650444 4.359669 4.359670 5.650444 14 O 4.525648 5.356892 4.439102 4.439099 5.356891 15 O 6.046082 7.019453 5.496721 5.496723 7.019454 16 H 4.597674 6.016833 4.963426 3.661319 5.536780 17 H 4.065345 5.906028 5.523916 2.516203 4.789381 18 H 4.934831 5.536780 3.661319 4.963426 6.016833 19 H 4.842277 4.789381 2.516203 5.523916 5.906027 11 12 13 14 15 11 C 0.000000 12 C 2.738344 0.000000 13 S 2.224108 2.224106 0.000000 14 O 3.109649 3.109650 1.434964 0.000000 15 O 3.003371 3.003368 1.434147 2.537587 0.000000 16 H 1.088271 2.708747 2.514396 3.732319 2.823157 17 H 1.085035 3.798228 2.846848 3.493080 3.484466 18 H 2.708747 1.088271 2.514395 3.732321 2.823155 19 H 3.798229 1.085035 2.846845 3.493082 3.484462 16 17 18 19 16 H 0.000000 17 H 1.790311 0.000000 18 H 2.246969 3.751930 0.000000 19 H 3.751929 4.838412 1.790311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815269 0.7095387 0.6615254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0691468402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651400228583E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613657 0.003530002 -0.000191120 2 6 0.002924421 0.001034061 -0.003703119 3 6 -0.005338119 0.003810146 0.004954068 4 6 -0.005338113 -0.003810155 0.004954063 5 6 0.002924435 -0.001034056 -0.003703145 6 6 -0.001613627 -0.003530012 -0.000191126 7 1 0.000132629 -0.000081127 0.000043219 8 1 0.000119186 0.000112743 -0.000074220 9 1 0.000119188 -0.000112752 -0.000074223 10 1 0.000132623 0.000081133 0.000043223 11 6 0.023429805 -0.015507787 0.020255614 12 6 0.023429749 0.015507746 0.020255612 13 16 -0.034579123 0.000000203 -0.037526000 14 8 0.001651026 -0.000000117 -0.009113164 15 8 -0.005419246 -0.000000016 0.002905929 16 1 -0.001951266 0.001255573 -0.001364943 17 1 0.001470676 -0.001259707 0.001947133 18 1 -0.001951253 -0.001255568 -0.001364938 19 1 0.001470666 0.001259692 0.001947137 ------------------------------------------------------------------- Cartesian Forces: Max 0.037526000 RMS 0.009704991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919391 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900899 -0.713111 0.425449 2 6 0 -1.835665 -1.409504 -0.090269 3 6 0 -0.718031 -0.712631 -0.650201 4 6 0 -0.718032 0.712631 -0.650202 5 6 0 -1.835666 1.409503 -0.090269 6 6 0 -2.900900 0.713109 0.425449 7 1 0 -3.758586 -1.234776 0.848171 8 1 0 -1.822084 -2.498272 -0.083685 9 1 0 -1.822085 2.498271 -0.083686 10 1 0 -3.758587 1.234773 0.848171 11 6 0 0.521837 1.360041 -0.938370 12 6 0 0.521838 -1.360041 -0.938368 13 16 0 1.720393 0.000000 0.299854 14 8 0 1.383636 0.000003 1.696884 15 8 0 3.069264 -0.000001 -0.191793 16 1 0 1.064202 1.132081 -1.854924 17 1 0 0.625877 2.410444 -0.685351 18 1 0 1.064203 -1.132080 -1.854923 19 1 0 0.625879 -2.410443 -0.685349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373190 0.000000 3 C 2.433503 1.431175 0.000000 4 C 2.820404 2.462942 1.425263 0.000000 5 C 2.430263 2.819006 2.462942 1.431175 0.000000 6 C 1.426221 2.430262 2.820404 2.433503 1.373190 7 H 1.089245 2.146817 3.429683 3.909282 3.401543 8 H 2.147059 1.088873 2.174485 3.442350 3.907804 9 H 3.425790 3.907804 3.442350 2.174485 1.088873 10 H 2.169925 3.401543 3.909282 3.429683 2.146817 11 C 4.227657 3.734631 2.432342 1.428095 2.505902 12 C 3.740809 2.505902 1.428095 2.432342 3.734631 13 S 4.677675 3.845054 2.712261 2.712261 3.845055 14 O 4.525740 3.942655 3.230118 3.230117 3.942653 15 O 6.044201 5.104443 3.880926 3.880927 5.104444 16 H 4.932227 4.240624 2.833844 2.191723 3.405908 17 H 4.840312 4.583155 3.400136 2.165616 2.723087 18 H 4.593220 3.405907 2.191723 2.833845 4.240624 19 H 4.068534 2.723086 2.165617 3.400136 4.583155 6 7 8 9 10 6 C 0.000000 7 H 2.169925 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147059 4.307439 4.996544 0.000000 10 H 1.089245 2.469549 4.307439 2.492955 0.000000 11 C 3.740809 5.314774 4.594674 2.742266 4.639984 12 C 4.227657 4.639984 2.742266 4.594674 5.314774 13 S 4.677675 5.643096 4.351736 4.351737 5.643096 14 O 4.525739 5.356066 4.437167 4.437164 5.356064 15 O 6.044201 7.016105 5.493480 5.493483 7.016106 16 H 4.593220 6.013985 4.964614 3.651632 5.529608 17 H 4.068535 5.904475 5.518153 2.522347 4.791389 18 H 4.932227 5.529607 3.651632 4.964614 6.013985 19 H 4.840312 4.791389 2.522347 5.518153 5.904475 11 12 13 14 15 11 C 0.000000 12 C 2.720082 0.000000 13 S 2.195324 2.195321 0.000000 14 O 3.088198 3.088199 1.437045 0.000000 15 O 2.982696 2.982693 1.435678 2.531490 0.000000 16 H 1.089127 2.710148 2.520964 3.741521 2.840403 17 H 1.085444 3.780396 2.824683 3.472674 3.467562 18 H 2.710148 1.089127 2.520963 3.741522 2.840400 19 H 3.780397 1.085444 2.824680 3.472676 3.467558 16 17 18 19 16 H 0.000000 17 H 1.787245 0.000000 18 H 2.264161 3.756263 0.000000 19 H 3.756263 4.820887 1.787245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970787 0.7112014 0.6628468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3442193680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113519853931E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001875397 0.003932464 -0.000336961 2 6 0.003193736 0.001030063 -0.004306259 3 6 -0.005337145 0.003364093 0.005967222 4 6 -0.005337143 -0.003364110 0.005967216 5 6 0.003193748 -0.001030068 -0.004306281 6 6 -0.001875379 -0.003932467 -0.000336962 7 1 0.000156605 -0.000101702 0.000057233 8 1 0.000120063 0.000113036 -0.000077606 9 1 0.000120063 -0.000113036 -0.000077609 10 1 0.000156607 0.000101703 0.000057233 11 6 0.026661093 -0.018195451 0.023648211 12 6 0.026661030 0.018195405 0.023648209 13 16 -0.039882491 0.000000220 -0.043711859 14 8 0.001614140 -0.000000126 -0.011202369 15 8 -0.006741871 -0.000000015 0.003124261 16 1 -0.002147071 0.001457046 -0.001319557 17 1 0.001733244 -0.001465459 0.002262712 18 1 -0.002147063 -0.001457049 -0.001319543 19 1 0.001733231 0.001465452 0.002262706 ------------------------------------------------------------------- Cartesian Forces: Max 0.043711859 RMS 0.011218057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699321 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46558 # 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 -2.901855 -0.711144 0.425241 2 6 0 -1.834073 -1.409024 -0.092470 3 6 0 -0.720572 -0.711099 -0.647079 4 6 0 -0.720573 0.711098 -0.647080 5 6 0 -1.834075 1.409023 -0.092470 6 6 0 -2.901855 0.711142 0.425241 7 1 0 -3.757634 -1.235409 0.848523 8 1 0 -1.821430 -2.497653 -0.084143 9 1 0 -1.821432 2.497652 -0.084144 10 1 0 -3.757635 1.235407 0.848523 11 6 0 0.535327 1.350726 -0.926170 12 6 0 0.535329 -1.350725 -0.926168 13 16 0 1.712752 0.000000 0.291437 14 8 0 1.384194 0.000003 1.692451 15 8 0 3.066589 -0.000001 -0.190645 16 1 0 1.051983 1.140735 -1.862902 17 1 0 0.636538 2.401532 -0.671458 18 1 0 1.051984 -1.140735 -1.862902 19 1 0 0.636540 -2.401531 -0.671456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376669 0.000000 3 C 2.430610 1.426386 0.000000 4 C 2.816139 2.458128 1.422197 0.000000 5 C 2.429667 2.818046 2.458128 1.426386 0.000000 6 C 1.422285 2.429667 2.816138 2.430610 1.376669 7 H 1.089210 2.148416 3.425708 3.905056 3.402729 8 H 2.149048 1.088734 2.172685 3.438731 3.906705 9 H 3.423909 3.906705 3.438731 2.172685 1.088734 10 H 2.168083 3.402729 3.905056 3.425708 2.148416 11 C 4.229874 3.731666 2.430287 1.436767 2.512473 12 C 3.748280 2.512473 1.436767 2.430287 3.731666 13 S 4.670998 3.835714 2.703246 2.703247 3.835715 14 O 4.525678 3.940627 3.226315 3.226314 3.940625 15 O 6.042132 5.100145 3.880281 3.880282 5.100146 16 H 4.929289 4.238517 2.837158 2.191978 3.396430 17 H 4.838566 4.578153 3.395705 2.167927 2.724744 18 H 4.588353 3.396430 2.191977 2.837158 4.238517 19 H 4.071903 2.724744 2.167927 3.395705 4.578153 6 7 8 9 10 6 C 0.000000 7 H 2.168083 0.000000 8 H 3.423909 2.492391 0.000000 9 H 2.149048 4.307492 4.995304 0.000000 10 H 1.089210 2.470816 4.307492 2.492391 0.000000 11 C 3.748280 5.316685 4.590570 2.752955 4.646757 12 C 4.229874 4.646757 2.752955 4.590570 5.316685 13 S 4.670999 5.635752 4.343935 4.343936 5.635753 14 O 4.525677 5.355077 4.435154 4.435152 5.355076 15 O 6.042133 7.012569 5.490204 5.490206 7.012570 16 H 4.588354 6.010849 4.965718 3.641664 5.522066 17 H 4.071903 5.903086 5.512581 2.528991 4.793636 18 H 4.929289 5.522065 3.641663 4.965718 6.010849 19 H 4.838566 4.793635 2.528990 5.512581 5.903086 11 12 13 14 15 11 C 0.000000 12 C 2.701452 0.000000 13 S 2.166416 2.166414 0.000000 14 O 3.066301 3.066301 1.439024 0.000000 15 O 2.961883 2.961880 1.437108 2.525174 0.000000 16 H 1.090182 2.711416 2.525683 3.748622 2.855935 17 H 1.085962 3.762254 2.802277 3.451723 3.450172 18 H 2.711417 1.090183 2.525681 3.748623 2.855933 19 H 3.762254 1.085962 2.802275 3.451725 3.450169 16 17 18 19 16 H 0.000000 17 H 1.783744 0.000000 18 H 2.281470 3.760291 0.000000 19 H 3.760291 4.803063 1.783744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129741 0.7129259 0.6641726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6312129989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167600946066E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002022362 0.004040535 -0.000539534 2 6 0.003234490 0.000913243 -0.004675639 3 6 -0.004760109 0.002625679 0.006790427 4 6 -0.004760109 -0.002625700 0.006790418 5 6 0.003234503 -0.000913251 -0.004675659 6 6 -0.002022350 -0.004040535 -0.000539535 7 1 0.000171438 -0.000118009 0.000063800 8 1 0.000109143 0.000101946 -0.000081724 9 1 0.000109144 -0.000101945 -0.000081727 10 1 0.000171441 0.000118009 0.000063799 11 6 0.028552700 -0.020154267 0.026178363 12 6 0.028552620 0.020154214 0.026178357 13 16 -0.043584952 0.000000245 -0.048332859 14 8 0.001409283 -0.000000136 -0.013113485 15 8 -0.007932861 -0.000000015 0.003146426 16 1 -0.002184241 0.001573374 -0.001109919 17 1 0.001953236 -0.001622486 0.002524202 18 1 -0.002184232 -0.001573380 -0.001109902 19 1 0.001953221 0.001622480 0.002524191 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332859 RMS 0.012281640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792129 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902792 -0.709310 0.424943 2 6 0 -1.832607 -1.408647 -0.094650 3 6 0 -0.722584 -0.710041 -0.643822 4 6 0 -0.722584 0.710041 -0.643823 5 6 0 -1.832608 1.408646 -0.094650 6 6 0 -2.902792 0.709309 0.424943 7 1 0 -3.756686 -1.236077 0.848865 8 1 0 -1.820896 -2.497153 -0.084603 9 1 0 -1.820898 2.497152 -0.084603 10 1 0 -3.756687 1.236074 0.848865 11 6 0 0.548553 1.341269 -0.913780 12 6 0 0.548555 -1.341268 -0.913778 13 16 0 1.705091 0.000000 0.282892 14 8 0 1.384621 0.000003 1.687682 15 8 0 3.063705 -0.000001 -0.189592 16 1 0 1.040649 1.149300 -1.868838 17 1 0 0.647586 2.392458 -0.657173 18 1 0 1.040650 -1.149300 -1.868837 19 1 0 0.647588 -2.392458 -0.657171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379980 0.000000 3 C 2.428079 1.421898 0.000000 4 C 2.812494 2.454095 1.420082 0.000000 5 C 2.429199 2.817293 2.454095 1.421898 0.000000 6 C 1.418619 2.429199 2.812494 2.428079 1.379980 7 H 1.089187 2.149903 3.422077 3.901444 3.403947 8 H 2.150934 1.088615 2.170895 3.435856 3.905829 9 H 3.422211 3.905829 3.435856 2.170895 1.088615 10 H 2.166418 3.403947 3.901444 3.422077 2.149903 11 C 4.231883 3.728664 2.428279 1.444685 2.519016 12 C 3.755441 2.519016 1.444685 2.428279 3.728664 13 S 4.664320 3.826504 2.693800 2.693801 3.826505 14 O 4.525433 3.938472 3.221861 3.221860 3.938470 15 O 6.039856 5.095800 3.878977 3.878978 5.095801 16 H 4.926113 4.236323 2.840212 2.191484 3.386829 17 H 4.837058 4.573423 3.391614 2.169810 2.726845 18 H 4.583203 3.386829 2.191484 2.840212 4.236324 19 H 4.075433 2.726845 2.169810 3.391615 4.573423 6 7 8 9 10 6 C 0.000000 7 H 2.166418 0.000000 8 H 3.422211 2.491778 0.000000 9 H 2.150934 4.307625 4.994304 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 C 3.755441 5.318337 4.586426 2.763675 4.653287 12 C 4.231883 4.653287 2.763675 4.586426 5.318337 13 S 4.664320 5.628430 4.336290 4.336291 5.628430 14 O 4.525432 5.353928 4.433071 4.433069 5.353927 15 O 6.039857 7.008853 5.486905 5.486907 7.008854 16 H 4.583204 6.007525 4.966745 3.631619 5.514334 17 H 4.075434 5.901867 5.507226 2.536181 4.796144 18 H 4.926113 5.514333 3.631618 4.966745 6.007525 19 H 4.837058 4.796144 2.536181 5.507226 5.901867 11 12 13 14 15 11 C 0.000000 12 C 2.682537 0.000000 13 S 2.137430 2.137427 0.000000 14 O 3.043946 3.043947 1.440881 0.000000 15 O 2.940994 2.940991 1.438428 2.518628 0.000000 16 H 1.091396 2.712420 2.528302 3.753403 2.869410 17 H 1.086579 3.743844 2.779550 3.430074 3.432219 18 H 2.712420 1.091396 2.528301 3.753404 2.869408 19 H 3.743844 1.086579 2.779547 3.430077 3.432215 16 17 18 19 16 H 0.000000 17 H 1.779908 0.000000 18 H 2.298599 3.763865 0.000000 19 H 3.763865 4.784916 1.779908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292446 0.7147215 0.6655048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9314645212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225356715800E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002066118 0.003915168 -0.000787863 2 6 0.003109409 0.000716064 -0.004839274 3 6 -0.003807378 0.001820399 0.007448990 4 6 -0.003807377 -0.001820419 0.007448980 5 6 0.003109423 -0.000716074 -0.004839293 6 6 -0.002066107 -0.003915168 -0.000787864 7 1 0.000177267 -0.000129049 0.000061817 8 1 0.000090179 0.000083045 -0.000088609 9 1 0.000090179 -0.000083045 -0.000088613 10 1 0.000177269 0.000129050 0.000061815 11 6 0.029308368 -0.021372705 0.027903349 12 6 0.029308275 0.021372641 0.027903335 13 16 -0.045813907 0.000000256 -0.051467963 14 8 0.001062815 -0.000000139 -0.014787419 15 8 -0.008943535 -0.000000011 0.002990007 16 1 -0.002087810 0.001617169 -0.000798722 17 1 0.002123432 -0.001728470 0.002733023 18 1 -0.002087800 -0.001617174 -0.000798707 19 1 0.002123416 0.001728462 0.002733012 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467963 RMS 0.012940387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171009 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903698 -0.707633 0.424537 2 6 0 -1.831271 -1.408381 -0.096793 3 6 0 -0.724053 -0.709373 -0.640413 4 6 0 -0.724053 0.709373 -0.640413 5 6 0 -1.831272 1.408380 -0.096793 6 6 0 -2.903699 0.707631 0.424537 7 1 0 -3.755760 -1.236766 0.849163 8 1 0 -1.820489 -2.496779 -0.085094 9 1 0 -1.820491 2.496778 -0.085094 10 1 0 -3.755761 1.236764 0.849163 11 6 0 0.561473 1.331732 -0.901198 12 6 0 0.561475 -1.331732 -0.901196 13 16 0 1.697419 0.000000 0.274219 14 8 0 1.384900 0.000003 1.682559 15 8 0 3.060614 -0.000001 -0.188652 16 1 0 1.030413 1.157693 -1.872723 17 1 0 0.659029 2.383249 -0.642392 18 1 0 1.030414 -1.157693 -1.872722 19 1 0 0.659031 -2.383248 -0.642390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425897 1.417768 0.000000 4 C 2.809426 2.450782 1.418746 0.000000 5 C 2.428866 2.816761 2.450782 1.417768 0.000000 6 C 1.415263 2.428866 2.809426 2.425897 1.383088 7 H 1.089173 2.151265 3.418805 3.898402 3.405185 8 H 2.152698 1.088514 2.169187 3.433651 3.905191 9 H 3.420717 3.905191 3.433651 2.169187 1.088514 10 H 2.164947 3.405185 3.898402 3.418805 2.151265 11 C 4.233674 3.725656 2.426251 1.451867 2.525504 12 C 3.762245 2.525504 1.451867 2.426252 3.725656 13 S 4.657641 3.817439 2.683894 2.683895 3.817440 14 O 4.524980 3.936165 3.216690 3.216689 3.936163 15 O 6.037364 5.091415 3.876983 3.876984 5.091417 16 H 4.922811 4.234135 2.843004 2.190372 3.377278 17 H 4.835795 4.568997 3.387806 2.171355 2.729404 18 H 4.577902 3.377278 2.190372 2.843004 4.234135 19 H 4.079100 2.729404 2.171355 3.387806 4.568996 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420717 2.491132 0.000000 9 H 2.152698 4.307836 4.993556 0.000000 10 H 1.089173 2.473530 4.307836 2.491132 0.000000 11 C 3.762245 5.319723 4.582277 2.774367 4.659538 12 C 4.233674 4.659538 2.774366 4.582277 5.319722 13 S 4.657641 5.621149 4.328821 4.328822 5.621149 14 O 4.524979 5.352619 4.430918 4.430916 5.352618 15 O 6.037364 7.004970 5.483593 5.483595 7.004971 16 H 4.577903 6.004128 4.967738 3.621659 5.506575 17 H 4.079101 5.900814 5.502114 2.543912 4.798910 18 H 4.922811 5.506575 3.621659 4.967739 6.004128 19 H 4.835795 4.798909 2.543912 5.502114 5.900814 11 12 13 14 15 11 C 0.000000 12 C 2.663464 0.000000 13 S 2.108433 2.108430 0.000000 14 O 3.021148 3.021149 1.442599 0.000000 15 O 2.920092 2.920089 1.439635 2.511862 0.000000 16 H 1.092728 2.713117 2.528737 3.755787 2.880636 17 H 1.087283 3.725262 2.756503 3.407660 3.413703 18 H 2.713117 1.092728 2.528735 3.755788 2.880634 19 H 3.725262 1.087283 2.756500 3.407663 3.413700 16 17 18 19 16 H 0.000000 17 H 1.775845 0.000000 18 H 2.315386 3.766949 0.000000 19 H 3.766950 4.766497 1.775845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458978 0.7165932 0.6668430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453859366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285058651254E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002025634 0.003628642 -0.001069566 2 6 0.002884600 0.000472963 -0.004838751 3 6 -0.002665908 0.001090977 0.007977428 4 6 -0.002665906 -0.001090999 0.007977413 5 6 0.002884614 -0.000472975 -0.004838768 6 6 -0.002025625 -0.003628640 -0.001069568 7 1 0.000175234 -0.000134476 0.000051074 8 1 0.000066988 0.000059783 -0.000099405 9 1 0.000066988 -0.000059782 -0.000099409 10 1 0.000175236 0.000134477 0.000051073 11 6 0.029159465 -0.021878971 0.028907552 12 6 0.029159357 0.021878897 0.028907530 13 16 -0.046738454 0.000000270 -0.053242832 14 8 0.000600461 -0.000000143 -0.016184202 15 8 -0.009744465 -0.000000008 0.002672211 16 1 -0.001892922 0.001608211 -0.000442589 17 1 0.002239449 -0.001783743 0.002891697 18 1 -0.001892912 -0.001608218 -0.000442576 19 1 0.002239433 0.001783735 0.002891686 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242832 RMS 0.013247629 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670578 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904564 -0.706119 0.424006 2 6 0 -1.830058 -1.408228 -0.098888 3 6 0 -0.724989 -0.709008 -0.636825 4 6 0 -0.724989 0.709008 -0.636826 5 6 0 -1.830059 1.408227 -0.098888 6 6 0 -2.904564 0.706118 0.424006 7 1 0 -3.754869 -1.237464 0.849380 8 1 0 -1.820208 -2.496532 -0.085649 9 1 0 -1.820210 2.496531 -0.085649 10 1 0 -3.754870 1.237462 0.849380 11 6 0 0.574061 1.322194 -0.888425 12 6 0 0.574062 -1.322193 -0.888423 13 16 0 1.689754 0.000000 0.265427 14 8 0 1.385009 0.000003 1.677069 15 8 0 3.057321 -0.000001 -0.187849 16 1 0 1.021411 1.165898 -1.874628 17 1 0 0.670837 2.373949 -0.627033 18 1 0 1.021412 -1.165898 -1.874627 19 1 0 0.670839 -2.373948 -0.627031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385979 0.000000 3 C 2.424030 1.414024 0.000000 4 C 2.806866 2.448110 1.418016 0.000000 5 C 2.428670 2.816455 2.448110 1.414024 0.000000 6 C 1.412237 2.428670 2.806866 2.424030 1.385979 7 H 1.089169 2.152504 3.415882 3.895861 3.406433 8 H 2.154334 1.088430 2.167612 3.432024 3.904794 9 H 3.419436 3.904794 3.432024 2.167612 1.088429 10 H 2.163671 3.406433 3.895861 3.415882 2.152504 11 C 4.235252 3.722682 2.424173 1.458366 2.531909 12 C 3.768668 2.531909 1.458366 2.424173 3.722682 13 S 4.650968 3.808531 2.673525 2.673525 3.808532 14 O 4.524291 3.933674 3.210746 3.210746 3.933673 15 O 6.034653 5.086992 3.874292 3.874293 5.086994 16 H 4.919496 4.232050 2.845583 2.188793 3.367916 17 H 4.834770 4.564896 3.384236 2.172661 2.732405 18 H 4.572570 3.367915 2.188793 2.845583 4.232051 19 H 4.082871 2.732405 2.172661 3.384236 4.564896 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419436 2.490471 0.000000 9 H 2.154334 4.308121 4.993064 0.000000 10 H 1.089169 2.474926 4.308121 2.490471 0.000000 11 C 3.768668 5.320851 4.578170 2.784969 4.665489 12 C 4.235252 4.665489 2.784968 4.578171 5.320851 13 S 4.650969 5.613933 4.321546 4.321547 5.613933 14 O 4.524290 5.351144 4.428688 4.428686 5.351143 15 O 6.034654 7.000935 5.480274 5.480276 7.000936 16 H 4.572570 6.000768 4.968766 3.611903 5.498927 17 H 4.082872 5.899913 5.497271 2.552144 4.801904 18 H 4.919496 5.498927 3.611902 4.968767 6.000768 19 H 4.834769 4.801904 2.552144 5.497271 5.899913 11 12 13 14 15 11 C 0.000000 12 C 2.644388 0.000000 13 S 2.079505 2.079503 0.000000 14 O 2.997930 2.997930 1.444161 0.000000 15 O 2.899239 2.899236 1.440729 2.504904 0.000000 16 H 1.094142 2.713544 2.527021 3.755804 2.889546 17 H 1.088062 3.706637 2.733187 3.384456 3.394676 18 H 2.713544 1.094143 2.527020 3.755805 2.889544 19 H 3.706637 1.088062 2.733185 3.384458 3.394672 16 17 18 19 16 H 0.000000 17 H 1.771661 0.000000 18 H 2.331796 3.769603 0.000000 19 H 3.769603 4.747897 1.771661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629251 0.7185433 0.6681856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5728258266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345252146721E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001919455 0.003243893 -0.001373482 2 6 0.002612620 0.000213653 -0.004712930 3 6 -0.001475258 0.000502493 0.008403450 4 6 -0.001475254 -0.000502514 0.008403439 5 6 0.002612636 -0.000213664 -0.004712951 6 6 -0.001919447 -0.003243890 -0.001373485 7 1 0.000166680 -0.000134458 0.000031766 8 1 0.000042745 0.000035002 -0.000114550 9 1 0.000042747 -0.000035003 -0.000114554 10 1 0.000166681 0.000134459 0.000031765 11 6 0.028300049 -0.021715105 0.029268421 12 6 0.028299930 0.021715019 0.029268387 13 16 -0.046511309 0.000000275 -0.053776773 14 8 0.000045490 -0.000000142 -0.017274671 15 8 -0.010318135 -0.000000002 0.002208594 16 1 -0.001634730 0.001566406 -0.000084396 17 1 0.002299372 -0.001790149 0.003003181 18 1 -0.001634721 -0.001566412 -0.000084385 19 1 0.002299357 0.001790140 0.003003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776773 RMS 0.013248640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284434 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44267 # 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 -2.905382 -0.704772 0.423330 2 6 0 -1.828956 -1.408188 -0.100931 3 6 0 -0.725411 -0.708871 -0.633024 4 6 0 -0.725411 0.708871 -0.633024 5 6 0 -1.828957 1.408187 -0.100932 6 6 0 -2.905382 0.704770 0.423330 7 1 0 -3.754027 -1.238158 0.849476 8 1 0 -1.820047 -2.496412 -0.086302 9 1 0 -1.820049 2.496411 -0.086303 10 1 0 -3.754027 1.238155 0.849476 11 6 0 0.586298 1.312743 -0.875463 12 6 0 0.586300 -1.312742 -0.875462 13 16 0 1.682116 0.000000 0.256530 14 8 0 1.384923 0.000003 1.671200 15 8 0 3.053835 -0.000001 -0.187211 16 1 0 1.013719 1.173954 -1.874667 17 1 0 0.682963 2.364616 -0.611012 18 1 0 1.013720 -1.173954 -1.874665 19 1 0 0.682965 -2.364615 -0.611010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388646 0.000000 3 C 2.422432 1.410665 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804735 2.422432 1.388646 7 H 1.089174 2.153621 3.413278 3.893744 3.407683 8 H 2.155841 1.088359 2.166203 3.430885 3.904636 9 H 3.418368 3.904636 3.430885 2.166203 1.088359 10 H 2.162583 3.407683 3.893744 3.413278 2.153621 11 C 4.236633 3.719787 2.422041 1.464247 2.538201 12 C 3.774696 2.538201 1.464247 2.422041 3.719787 13 S 4.644315 3.799788 2.662703 2.662704 3.799789 14 O 4.523339 3.930962 3.203975 3.203974 3.930960 15 O 6.031726 5.082526 3.870910 3.870911 5.082528 16 H 4.916274 4.230176 2.848030 2.186904 3.358840 17 H 4.833965 4.561136 3.380876 2.173820 2.735814 18 H 4.567305 3.358839 2.186904 2.848031 4.230176 19 H 4.086707 2.735814 2.173820 3.380876 4.561136 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489811 0.000000 9 H 2.155841 4.308474 4.992822 0.000000 10 H 1.089174 2.476313 4.308474 2.489811 0.000000 11 C 3.774696 5.321741 4.574159 2.795416 4.671125 12 C 4.236633 4.671125 2.795416 4.574159 5.321741 13 S 4.644315 5.606805 4.314481 4.314483 5.606805 14 O 4.523338 5.349493 4.426368 4.426365 5.349491 15 O 6.031727 6.996766 5.476949 5.476952 6.996766 16 H 4.567305 5.997552 4.969915 3.602413 5.491492 17 H 4.086707 5.899142 5.492720 2.560813 4.805083 18 H 4.916274 5.491491 3.602412 4.969916 5.997552 19 H 4.833965 4.805083 2.560812 5.492720 5.899142 11 12 13 14 15 11 C 0.000000 12 C 2.625485 0.000000 13 S 2.050736 2.050734 0.000000 14 O 2.974320 2.974321 1.445549 0.000000 15 O 2.878493 2.878491 1.441707 2.497790 0.000000 16 H 1.095608 2.713808 2.523276 3.753547 2.896161 17 H 1.088905 3.688121 2.709676 3.360451 3.375211 18 H 2.713808 1.095609 2.523275 3.753548 2.896159 19 H 3.688121 1.088906 2.709674 3.360453 3.375208 16 17 18 19 16 H 0.000000 17 H 1.767455 0.000000 18 H 2.347907 3.771961 0.000000 19 H 3.771961 4.729230 1.767455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803061 0.7205738 0.6695298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132921605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404692661478E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764060 0.002810053 -0.001689884 2 6 0.002330479 -0.000038895 -0.004493194 3 6 -0.000329098 0.000068543 0.008744471 4 6 -0.000329089 -0.000068566 0.008744462 5 6 0.002330495 0.000038883 -0.004493215 6 6 -0.001764051 -0.002810049 -0.001689887 7 1 0.000152796 -0.000129479 0.000004211 8 1 0.000019753 0.000010797 -0.000133924 9 1 0.000019754 -0.000010798 -0.000133927 10 1 0.000152797 0.000129480 0.000004210 11 6 0.026876521 -0.020925930 0.029047568 12 6 0.026876392 0.020925834 0.029047526 13 16 -0.045255351 0.000000277 -0.053170133 14 8 -0.000580834 -0.000000138 -0.018035557 15 8 -0.010653932 0.000000002 0.001613645 16 1 -0.001344389 0.001509066 0.000246417 17 1 0.002303107 -0.001750289 0.003070399 18 1 -0.001344382 -0.001509072 0.000246424 19 1 0.002303092 0.001750280 0.003070390 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170133 RMS 0.012978361 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= -0.0000952471 Current lowest Hessian eigenvalue = 0.0004006115 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994446 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68694 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906146 -0.703584 0.422487 2 6 0 -1.827946 -1.408257 -0.102922 3 6 0 -0.725340 -0.708899 -0.628964 4 6 0 -0.725340 0.708899 -0.628965 5 6 0 -1.827947 1.408256 -0.102922 6 6 0 -2.906147 0.703583 0.422487 7 1 0 -3.753244 -1.238834 0.849404 8 1 0 -1.819998 -2.496413 -0.087093 9 1 0 -1.820000 2.496412 -0.087093 10 1 0 -3.753245 1.238832 0.849404 11 6 0 0.598169 1.303480 -0.862314 12 6 0 0.598170 -1.303479 -0.862312 13 16 0 1.674529 0.000000 0.247543 14 8 0 1.384609 0.000003 1.664941 15 8 0 3.050163 -0.000001 -0.186777 16 1 0 1.007359 1.181958 -1.872969 17 1 0 0.695347 2.355317 -0.594230 18 1 0 1.007360 -1.181958 -1.872968 19 1 0 0.695349 -2.355317 -0.594228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421052 1.407680 0.000000 4 C 2.802958 2.444342 1.417799 0.000000 5 C 2.428670 2.816513 2.444342 1.407680 0.000000 6 C 1.407167 2.428670 2.802958 2.421052 1.391090 7 H 1.089186 2.154623 3.410954 3.891972 3.408927 8 H 2.157225 1.088300 2.164973 3.430150 3.904709 9 H 3.417508 3.904709 3.430150 2.164973 1.088300 10 H 2.161670 3.408927 3.891971 3.410954 2.154623 11 C 4.237835 3.717018 2.419875 1.469577 2.544346 12 C 3.780320 2.544345 1.469577 2.419876 3.717018 13 S 4.637696 3.791219 2.651448 2.651448 3.791220 14 O 4.522091 3.927982 3.196315 3.196314 3.927981 15 O 6.028586 5.078008 3.866845 3.866846 5.078009 16 H 4.913238 4.228621 2.850462 2.184852 3.350110 17 H 4.833357 4.557727 3.377718 2.174914 2.739584 18 H 4.562180 3.350110 2.184852 2.850462 4.228621 19 H 4.090561 2.739584 2.174914 3.377718 4.557727 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489170 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489170 0.000000 11 C 3.780320 5.322418 4.570305 2.805637 4.676427 12 C 4.237835 4.676426 2.805637 4.570305 5.322418 13 S 4.637696 5.599792 4.307642 4.307643 5.599792 14 O 4.522090 5.347650 4.423938 4.423935 5.347649 15 O 6.028587 6.992477 5.473617 5.473619 6.992478 16 H 4.562180 5.994572 4.971289 3.593203 5.484333 17 H 4.090562 5.898472 5.488482 2.569838 4.808388 18 H 4.913238 5.484332 3.593202 4.971290 5.994572 19 H 4.833357 4.808387 2.569838 5.488482 5.898471 11 12 13 14 15 11 C 0.000000 12 C 2.606959 0.000000 13 S 2.022225 2.022223 0.000000 14 O 2.950348 2.950349 1.446744 0.000000 15 O 2.857916 2.857914 1.442568 2.490568 0.000000 16 H 1.097100 2.714085 2.517680 3.749152 2.900572 17 H 1.089805 3.669891 2.686056 3.335631 3.355399 18 H 2.714085 1.097100 2.517679 3.749153 2.900570 19 H 3.669891 1.089805 2.686055 3.335634 3.355395 16 17 18 19 16 H 0.000000 17 H 1.763320 0.000000 18 H 2.363915 3.774233 0.000000 19 H 3.774233 4.710634 1.763320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980106 0.7226872 0.6708721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660558386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462289091884E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001574044 0.002363466 -0.002010128 2 6 0.002061948 -0.000268266 -0.004203093 3 6 0.000713681 -0.000224774 0.009008344 4 6 0.000713692 0.000224751 0.009008338 5 6 0.002061965 0.000268252 -0.004203115 6 6 -0.001574036 -0.002363463 -0.002010132 7 1 0.000134528 -0.000120180 -0.000031267 8 1 -0.000000542 -0.000011423 -0.000156954 9 1 -0.000000541 0.000011422 -0.000156958 10 1 0.000134530 0.000120181 -0.000031268 11 6 0.024995841 -0.019556023 0.028292171 12 6 0.024995703 0.019555918 0.028292118 13 16 -0.043067069 0.000000278 -0.051506979 14 8 -0.001258211 -0.000000134 -0.018446528 15 8 -0.010744982 0.000000008 0.000901576 16 1 -0.001047931 0.001450132 0.000531119 17 1 0.002251705 -0.001667219 0.003095819 18 1 -0.001047926 -0.001450139 0.000531125 19 1 0.002251690 0.001667210 0.003095811 ------------------------------------------------------------------- Cartesian Forces: Max 0.051506979 RMS 0.012463818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906853 -0.702549 0.421446 2 6 0 -1.827009 -1.408432 -0.104861 3 6 0 -0.724793 -0.709044 -0.624588 4 6 0 -0.724793 0.709044 -0.624589 5 6 0 -1.827010 1.408431 -0.104862 6 6 0 -2.906853 0.702548 0.421446 7 1 0 -3.752538 -1.239482 0.849103 8 1 0 -1.820053 -2.496532 -0.088064 9 1 0 -1.820055 2.496531 -0.088064 10 1 0 -3.752538 1.239480 0.849103 11 6 0 0.609654 1.294525 -0.848974 12 6 0 0.609655 -1.294524 -0.848972 13 16 0 1.667024 0.000000 0.238483 14 8 0 1.384029 0.000003 1.658277 15 8 0 3.046314 -0.000001 -0.186597 16 1 0 1.002311 1.190067 -1.869667 17 1 0 0.707919 2.346131 -0.576556 18 1 0 1.002312 -1.190067 -1.869666 19 1 0 0.707921 -2.346131 -0.576555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405041 0.000000 4 C 2.801458 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405041 0.000000 6 C 1.405097 2.428847 2.801458 2.419838 1.393317 7 H 1.089206 2.155517 3.408866 3.890470 3.410154 8 H 2.158497 1.088252 2.163924 3.429748 3.905006 9 H 3.416847 3.905006 3.429748 2.163924 1.088252 10 H 2.160915 3.410154 3.890470 3.408866 2.155517 11 C 4.238879 3.714432 2.417723 1.474410 2.550296 12 C 3.785528 2.550296 1.474411 2.417724 3.714433 13 S 4.631134 3.782834 2.639777 2.639777 3.782835 14 O 4.520508 3.924680 3.187688 3.187687 3.924679 15 O 6.025238 5.073425 3.862101 3.862102 5.073426 16 H 4.910475 4.227504 2.853022 2.182772 3.341748 17 H 4.832912 4.554679 3.374769 2.176012 2.743655 18 H 4.557240 3.341748 2.182772 2.853022 4.227505 19 H 4.094381 2.743655 2.176012 3.374769 4.554679 6 7 8 9 10 6 C 0.000000 7 H 2.160915 0.000000 8 H 3.416847 2.488564 0.000000 9 H 2.158497 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 C 3.785529 5.322910 4.566681 2.815544 4.681369 12 C 4.238878 4.681369 2.815544 4.566681 5.322910 13 S 4.631134 5.592926 4.301048 4.301049 5.592926 14 O 4.520508 5.345597 4.421373 4.421370 5.345596 15 O 6.025238 6.988088 5.470275 5.470277 6.988089 16 H 4.557241 5.991912 4.973014 3.584230 5.477476 17 H 4.094381 5.897864 5.484584 2.579128 4.811742 18 H 4.910475 5.477476 3.584230 4.973014 5.991912 19 H 4.832912 4.811742 2.579127 5.484584 5.897864 11 12 13 14 15 11 C 0.000000 12 C 2.589049 0.000000 13 S 1.994088 1.994086 0.000000 14 O 2.926047 2.926048 1.447724 0.000000 15 O 2.837579 2.837576 1.443307 2.483295 0.000000 16 H 1.098593 2.714626 2.510458 3.742774 2.902919 17 H 1.090753 3.652155 2.662424 3.309973 3.335340 18 H 2.714626 1.098593 2.510457 3.742774 2.902916 19 H 3.652156 1.090753 2.662422 3.309976 3.335337 16 17 18 19 16 H 0.000000 17 H 1.759342 0.000000 18 H 2.380135 3.776705 0.000000 19 H 3.776705 4.692262 1.759342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159960 0.7248869 0.6722076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6301520618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.517066773477E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362881 0.001930228 -0.002326190 2 6 0.001820903 -0.000463692 -0.003859574 3 6 0.001617650 -0.000403010 0.009194983 4 6 0.001617666 0.000402985 0.009194980 5 6 0.001820923 0.000463679 -0.003859596 6 6 -0.001362873 -0.001930223 -0.002326195 7 1 0.000112404 -0.000107354 -0.000074266 8 1 -0.000017395 -0.000030561 -0.000182680 9 1 -0.000017394 0.000030560 -0.000182683 10 1 0.000112406 0.000107356 -0.000074267 11 6 0.022737939 -0.017651623 0.027039997 12 6 0.022737798 0.017651513 0.027039935 13 16 -0.040025798 0.000000273 -0.048863218 14 8 -0.001966037 -0.000000128 -0.018488362 15 8 -0.010586241 0.000000014 0.000087104 16 1 -0.000766370 0.001400095 0.000758872 17 1 0.002146840 -0.001544339 0.003081145 18 1 -0.000766367 -0.001400102 0.000758876 19 1 0.002146826 0.001544330 0.003081139 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863218 RMS 0.011727747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907499 -0.701656 0.420170 2 6 0 -1.826121 -1.408711 -0.106752 3 6 0 -0.723777 -0.709270 -0.619822 4 6 0 -0.723777 0.709270 -0.619823 5 6 0 -1.826122 1.408710 -0.106753 6 6 0 -2.907499 0.701654 0.420170 7 1 0 -3.751926 -1.240090 0.848493 8 1 0 -1.820203 -2.496766 -0.089268 9 1 0 -1.820205 2.496765 -0.089269 10 1 0 -3.751927 1.240087 0.848493 11 6 0 0.620723 1.286028 -0.835437 12 6 0 0.620724 -1.286028 -0.835435 13 16 0 1.659641 0.000000 0.229366 14 8 0 1.383131 0.000003 1.651191 15 8 0 3.042298 -0.000001 -0.186736 16 1 0 0.998517 1.198511 -1.864878 17 1 0 0.720597 2.337151 -0.557818 18 1 0 0.998519 -1.198511 -1.864877 19 1 0 0.720598 -2.337151 -0.557817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403310 2.429129 2.800167 2.418736 1.395332 7 H 1.089233 2.156305 3.406964 3.889169 3.411357 8 H 2.159667 1.088211 2.163049 3.429622 3.905520 9 H 3.416377 3.905520 3.429621 2.163049 1.088211 10 H 2.160298 3.411357 3.889169 3.406965 2.156305 11 C 4.239786 3.712095 2.415654 1.478790 2.555989 12 C 3.790302 2.555989 1.478790 2.415654 3.712095 13 S 4.624661 3.774650 2.627711 2.627712 3.774651 14 O 4.518544 3.920987 3.177991 3.177990 3.920985 15 O 6.021689 5.068764 3.856675 3.856676 5.068765 16 H 4.908059 4.226961 2.855887 2.180785 3.333734 17 H 4.832586 4.552002 3.372053 2.177168 2.747952 18 H 4.552503 3.333733 2.180785 2.855887 4.226961 19 H 4.098096 2.747952 2.177168 3.372053 4.552002 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416377 2.488008 0.000000 9 H 2.159667 4.309875 4.993532 0.000000 10 H 1.089233 2.480177 4.309875 2.488008 0.000000 11 C 3.790302 5.323246 4.563378 2.825028 4.685915 12 C 4.239786 4.685914 2.825027 4.563378 5.323246 13 S 4.624662 5.586251 4.294728 4.294729 5.586251 14 O 4.518543 5.343310 4.418643 4.418640 5.343309 15 O 6.021689 6.983623 5.466924 5.466926 6.983624 16 H 4.552503 5.989647 4.975244 3.575395 5.470908 17 H 4.098096 5.897273 5.481055 2.588570 4.815053 18 H 4.908059 5.470908 3.575395 4.975245 5.989647 19 H 4.832586 4.815052 2.588569 5.481055 5.897272 11 12 13 14 15 11 C 0.000000 12 C 2.572055 0.000000 13 S 1.966475 1.966473 0.000000 14 O 2.901455 2.901456 1.448462 0.000000 15 O 2.817571 2.817569 1.443912 2.476047 0.000000 16 H 1.100063 2.715771 2.501874 3.734580 2.903383 17 H 1.091745 3.635171 2.638889 3.283433 3.315159 18 H 2.715771 1.100063 2.501873 3.734581 2.903380 19 H 3.635171 1.091745 2.638888 3.283436 3.315156 16 17 18 19 16 H 0.000000 17 H 1.755604 0.000000 18 H 2.397022 3.779755 0.000000 19 H 3.779756 4.674302 1.755604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342021 0.7271776 0.6735288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0042721454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.568153444606E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143808 0.001528439 -0.002630022 2 6 0.001613719 -0.000618381 -0.003474373 3 6 0.002361995 -0.000494077 0.009297535 4 6 0.002362017 0.000494051 0.009297534 5 6 0.001613741 0.000618369 -0.003474393 6 6 -0.001143798 -0.001528434 -0.002630029 7 1 0.000086701 -0.000091796 -0.000124419 8 1 -0.000030575 -0.000046033 -0.000209745 9 1 -0.000030573 0.000046032 -0.000209748 10 1 0.000086702 0.000091798 -0.000124420 11 6 0.020168267 -0.015266329 0.025326187 12 6 0.020168125 0.015266214 0.025326119 13 16 -0.036205800 0.000000265 -0.045317532 14 8 -0.002681764 -0.000000122 -0.018142245 15 8 -0.010173630 0.000000019 -0.000813515 16 1 -0.000516249 0.001366044 0.000924466 17 1 0.001990596 -0.001385610 0.003027068 18 1 -0.000516248 -0.001366051 0.000924468 19 1 0.001990584 0.001385602 0.003027063 ------------------------------------------------------------------- Cartesian Forces: Max 0.045317532 RMS 0.010792696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592475 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908084 -0.700893 0.418606 2 6 0 -1.825257 -1.409093 -0.108596 3 6 0 -0.722289 -0.709551 -0.614570 4 6 0 -0.722289 0.709551 -0.614570 5 6 0 -1.825258 1.409092 -0.108596 6 6 0 -2.908084 0.700891 0.418606 7 1 0 -3.751441 -1.240643 0.847465 8 1 0 -1.820445 -2.497114 -0.090770 9 1 0 -1.820446 2.497113 -0.090770 10 1 0 -3.751441 1.240641 0.847465 11 6 0 0.631325 1.278183 -0.821696 12 6 0 0.631326 -1.278182 -0.821695 13 16 0 1.652437 0.000000 0.220217 14 8 0 1.381846 0.000003 1.643659 15 8 0 3.038127 -0.000001 -0.187285 16 1 0 0.995884 1.207605 -1.858702 17 1 0 0.733268 2.328496 -0.537788 18 1 0 0.995885 -1.207605 -1.858700 19 1 0 0.733269 -2.328495 -0.537786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397141 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799019 2.441557 1.419103 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401784 2.429504 2.799018 2.417691 1.397141 7 H 1.089266 2.156991 3.405197 3.888002 3.412525 8 H 2.160748 1.088178 2.162335 3.429725 3.906249 9 H 3.416089 3.906249 3.429725 2.162335 1.088178 10 H 2.159798 3.412525 3.888002 3.405197 2.156991 11 C 4.240579 3.710088 2.413764 1.482739 2.561337 12 C 3.794606 2.561337 1.482739 2.413765 3.710088 13 S 4.618329 3.766698 2.615274 2.615274 3.766699 14 O 4.516138 3.916817 3.167088 3.167087 3.916815 15 O 6.017954 5.064013 3.850553 3.850554 5.064015 16 H 4.906064 4.227152 2.859278 2.179000 3.326005 17 H 4.832321 4.549706 3.369610 2.178422 2.752374 18 H 4.547951 3.326005 2.179000 2.859278 4.227152 19 H 4.101613 2.752374 2.178422 3.369610 4.549706 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416088 2.487518 0.000000 9 H 2.160748 4.310434 4.994226 0.000000 10 H 1.089266 2.481284 4.310434 2.487518 0.000000 11 C 3.794606 5.323459 4.560514 2.833942 4.690005 12 C 4.240578 4.690005 2.833941 4.560514 5.323459 13 S 4.618329 5.579833 4.288729 4.288730 5.579833 14 O 4.516137 5.340764 4.415710 4.415708 5.340763 15 O 6.017955 6.979121 5.463570 5.463573 6.979121 16 H 4.547951 5.987850 4.978175 3.566529 5.464570 17 H 4.101613 5.896634 5.477936 2.598021 4.818191 18 H 4.906064 5.464570 3.566528 4.978176 5.987850 19 H 4.832321 4.818191 2.598020 5.477936 5.896633 11 12 13 14 15 11 C 0.000000 12 C 2.556365 0.000000 13 S 1.939589 1.939587 0.000000 14 O 2.876630 2.876631 1.448932 0.000000 15 O 2.798022 2.798019 1.444366 2.468931 0.000000 16 H 1.101483 2.717982 2.492243 3.724754 2.902189 17 H 1.092774 3.619271 2.615595 3.255955 3.295015 18 H 2.717981 1.101483 2.492242 3.724755 2.902187 19 H 3.619271 1.092774 2.615594 3.255957 3.295012 16 17 18 19 16 H 0.000000 17 H 1.752192 0.000000 18 H 2.415210 3.783885 0.000000 19 H 3.783886 4.656991 1.752192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525379 0.7295650 0.6748251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3864715804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614787281419E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930745 0.001170061 -0.002913083 2 6 0.001440995 -0.000728293 -0.003055417 3 6 0.002934130 -0.000523649 0.009302993 4 6 0.002934157 0.000523621 0.009302996 5 6 0.001441019 0.000728278 -0.003055437 6 6 -0.000930735 -0.001170053 -0.002913092 7 1 0.000057414 -0.000074329 -0.000181203 8 1 -0.000040181 -0.000057423 -0.000236344 9 1 -0.000040179 0.000057422 -0.000236348 10 1 0.000057415 0.000074330 -0.000181204 11 6 0.017350551 -0.012471362 0.023191965 12 6 0.017350412 0.012471250 0.023191893 13 16 -0.031691894 0.000000250 -0.040965794 14 8 -0.003378438 -0.000000114 -0.017391036 15 8 -0.009504704 0.000000025 -0.001780696 16 1 -0.000310198 0.001351574 0.001026808 17 1 0.001785596 -0.001196063 0.002933097 18 1 -0.000310199 -0.001351583 0.001026808 19 1 0.001785585 0.001196056 0.002933094 ------------------------------------------------------------------- Cartesian Forces: Max 0.040965794 RMS 0.009685955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66398 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908612 -0.700249 0.416681 2 6 0 -1.824388 -1.409575 -0.110389 3 6 0 -0.720310 -0.709873 -0.608710 4 6 0 -0.720311 0.709873 -0.608710 5 6 0 -1.824389 1.409574 -0.110389 6 6 0 -2.908612 0.700247 0.416681 7 1 0 -3.751131 -1.241128 0.845858 8 1 0 -1.820775 -2.497574 -0.092646 9 1 0 -1.820777 2.497573 -0.092646 10 1 0 -3.751132 1.241126 0.845858 11 6 0 0.641377 1.271252 -0.807750 12 6 0 0.641377 -1.271251 -0.807749 13 16 0 1.645499 0.000000 0.211070 14 8 0 1.380084 0.000003 1.635663 15 8 0 3.033826 -0.000001 -0.188373 16 1 0 0.994274 1.217781 -1.851213 17 1 0 0.745764 2.320328 -0.516175 18 1 0 0.994276 -1.217781 -1.851211 19 1 0 0.745765 -2.320328 -0.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797951 2.441183 1.419746 0.000000 5 C 2.429958 2.819150 2.441183 1.398891 0.000000 6 C 1.400495 2.429958 2.797951 2.416647 1.398745 7 H 1.089304 2.157573 3.403509 3.886907 3.413645 8 H 2.161754 1.088149 2.161763 3.430023 3.907190 9 H 3.415971 3.907190 3.430023 2.161763 1.088149 10 H 2.159391 3.413644 3.886907 3.403509 2.157573 11 C 4.241280 3.708523 2.412191 1.486255 2.566212 12 C 3.798381 2.566212 1.486255 2.412191 3.708523 13 S 4.612217 3.759036 2.602501 2.602501 3.759037 14 O 4.513222 3.912064 3.154804 3.154803 3.912063 15 O 6.014067 5.059172 3.843714 3.843715 5.059173 16 H 4.904559 4.228277 2.863471 2.177518 3.318451 17 H 4.832035 4.547804 3.367500 2.179794 2.756777 18 H 4.543534 3.318450 2.177518 2.863471 4.228277 19 H 4.104795 2.756776 2.179794 3.367500 4.547804 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415971 2.487111 0.000000 9 H 2.161754 4.311026 4.995147 0.000000 10 H 1.089304 2.482254 4.311026 2.487111 0.000000 11 C 3.798381 5.323589 4.558246 2.842083 4.693555 12 C 4.241280 4.693555 2.842083 4.558247 5.323588 13 S 4.612217 5.573776 4.283127 4.283128 5.573776 14 O 4.513222 5.337936 4.412532 4.412529 5.337935 15 O 6.014067 6.974645 5.460237 5.460239 6.974646 16 H 4.543534 5.986593 4.982060 3.557378 5.458353 17 H 4.104795 5.895860 5.475279 2.607283 4.820983 18 H 4.904559 5.458353 3.557377 4.982061 5.986593 19 H 4.832034 4.820983 2.607282 5.475279 5.895860 11 12 13 14 15 11 C 0.000000 12 C 2.542503 0.000000 13 S 1.913723 1.913722 0.000000 14 O 2.851671 2.851672 1.449108 0.000000 15 O 2.779123 2.779121 1.444647 2.462107 0.000000 16 H 1.102819 2.721881 2.481953 3.713507 2.899621 17 H 1.093835 3.604907 2.592745 3.227488 3.275150 18 H 2.721880 1.102819 2.481952 3.713508 2.899618 19 H 3.604907 1.093835 2.592744 3.227490 3.275147 16 17 18 19 16 H 0.000000 17 H 1.749198 0.000000 18 H 2.435562 3.789762 0.000000 19 H 3.789762 4.640655 1.749198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708581 0.7320535 0.6760785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7735925738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656353199266E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739173 0.000862403 -0.003165745 2 6 0.001298355 -0.000790973 -0.002608398 3 6 0.003325074 -0.000512770 0.009192537 4 6 0.003325103 0.000512741 0.009192542 5 6 0.001298383 0.000790960 -0.002608418 6 6 -0.000739162 -0.000862395 -0.003165755 7 1 0.000024305 -0.000055850 -0.000243741 8 1 -0.000046483 -0.000064386 -0.000260033 9 1 -0.000046481 0.000064384 -0.000260036 10 1 0.000024307 0.000055853 -0.000243743 11 6 0.014361535 -0.009371390 0.020696491 12 6 0.014361405 0.009371285 0.020696422 13 16 -0.026601667 0.000000230 -0.035941610 14 8 -0.004020979 -0.000000105 -0.016223768 15 8 -0.008581584 0.000000030 -0.002788443 16 1 -0.000157255 0.001356161 0.001068176 17 1 0.001535792 -0.000982966 0.002797675 18 1 -0.000157257 -0.001356170 0.001068175 19 1 0.001535783 0.000982961 0.002797673 ------------------------------------------------------------------- Cartesian Forces: Max 0.035941610 RMS 0.008446079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # 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 -2.909094 -0.699711 0.414293 2 6 0 -1.823484 -1.410160 -0.112118 3 6 0 -0.717811 -0.710227 -0.602091 4 6 0 -0.717812 0.710226 -0.602092 5 6 0 -1.823485 1.410159 -0.112118 6 6 0 -2.909094 0.699709 0.414293 7 1 0 -3.751081 -1.241525 0.843443 8 1 0 -1.821198 -2.498147 -0.094987 9 1 0 -1.821200 2.498146 -0.094988 10 1 0 -3.751081 1.241523 0.843443 11 6 0 0.650738 1.265593 -0.793616 12 6 0 0.650739 -1.265593 -0.793614 13 16 0 1.638963 0.000000 0.201982 14 8 0 1.377727 0.000003 1.627208 15 8 0 3.029446 -0.000001 -0.190181 16 1 0 0.993489 1.229612 -1.842473 17 1 0 0.757812 2.312875 -0.492641 18 1 0 0.993490 -1.229612 -1.842472 19 1 0 0.757813 -2.312875 -0.492640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400141 0.000000 3 C 2.415547 1.397317 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430475 2.820320 2.441030 1.397317 0.000000 6 C 1.399420 2.430475 2.796905 2.415547 1.400141 7 H 1.089346 2.158046 3.401849 3.885824 3.414697 8 H 2.162696 1.088124 2.161313 3.430492 3.908344 9 H 3.416016 3.908344 3.430492 2.161314 1.088124 10 H 2.159052 3.414697 3.885824 3.401849 2.158046 11 C 4.241918 3.707543 2.411114 1.489309 2.570432 12 C 3.801535 2.570432 1.489309 2.411115 3.707543 13 S 4.606462 3.751766 2.589467 2.589467 3.751767 14 O 4.509722 3.906606 3.140936 3.140936 3.906604 15 O 6.010094 5.054263 3.836147 3.836148 5.054264 16 H 4.903614 4.230587 2.868809 2.176432 3.310902 17 H 4.831604 4.546304 3.365797 2.181267 2.760940 18 H 4.539157 3.310902 2.176432 2.868810 4.230587 19 H 4.107436 2.760939 2.181267 3.365797 4.546304 6 7 8 9 10 6 C 0.000000 7 H 2.159052 0.000000 8 H 3.416016 2.486804 0.000000 9 H 2.162696 4.311639 4.996293 0.000000 10 H 1.089346 2.483049 4.311639 2.486804 0.000000 11 C 3.801536 5.323684 4.556785 2.849166 4.696441 12 C 4.241918 4.696440 2.849165 4.556785 5.323684 13 S 4.606462 5.568251 4.278042 4.278042 5.568252 14 O 4.509722 5.334824 4.409062 4.409060 5.334823 15 O 6.010095 6.970315 5.456972 5.456974 6.970316 16 H 4.539157 5.985951 4.987219 3.547585 5.452086 17 H 4.107436 5.894828 5.473148 2.616057 4.823177 18 H 4.903614 5.452085 3.547584 4.987220 5.985951 19 H 4.831604 4.823176 2.616057 5.473148 5.894828 11 12 13 14 15 11 C 0.000000 12 C 2.531186 0.000000 13 S 1.889319 1.889318 0.000000 14 O 2.826768 2.826769 1.448970 0.000000 15 O 2.761179 2.761177 1.444727 2.455825 0.000000 16 H 1.104027 2.728301 2.471513 3.701116 2.896055 17 H 1.094920 3.592699 2.570665 3.198036 3.255948 18 H 2.728301 1.104027 2.471512 3.701117 2.896052 19 H 3.592699 1.094920 2.570664 3.198038 3.255945 16 17 18 19 16 H 0.000000 17 H 1.746725 0.000000 18 H 2.459224 3.798263 0.000000 19 H 3.798263 4.625750 1.746725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889225 0.7346412 0.6772601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1602040004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692452631465E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587606 0.000609240 -0.003376535 2 6 0.001176910 -0.000804933 -0.002138999 3 6 0.003526982 -0.000477074 0.008942389 4 6 0.003527011 0.000477043 0.008942395 5 6 0.001176942 0.000804920 -0.002139018 6 6 -0.000587594 -0.000609231 -0.003376548 7 1 -0.000012860 -0.000037380 -0.000310403 8 1 -0.000049770 -0.000066619 -0.000277470 9 1 -0.000049767 0.000066618 -0.000277473 10 1 -0.000012859 0.000037383 -0.000310405 11 6 0.011308817 -0.006128223 0.017933884 12 6 0.011308702 0.006128131 0.017933821 13 16 -0.021117557 0.000000200 -0.030445125 14 8 -0.004560660 -0.000000095 -0.014647828 15 8 -0.007418971 0.000000034 -0.003798921 16 1 -0.000062408 0.001374058 0.001054317 17 1 0.001248554 -0.000757314 0.002618800 18 1 -0.000062411 -0.001374067 0.001054316 19 1 0.001248546 0.000757309 0.002618801 ------------------------------------------------------------------- Cartesian Forces: Max 0.030445125 RMS 0.007131460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15232 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909559 -0.699270 0.411312 2 6 0 -1.822519 -1.410844 -0.113748 3 6 0 -0.714763 -0.710606 -0.594556 4 6 0 -0.714763 0.710606 -0.594557 5 6 0 -1.822520 1.410843 -0.113749 6 6 0 -2.909560 0.699268 0.411312 7 1 0 -3.751424 -1.241811 0.839894 8 1 0 -1.821719 -2.498827 -0.097881 9 1 0 -1.821720 2.498826 -0.097882 10 1 0 -3.751425 1.241809 0.839894 11 6 0 0.659193 1.261676 -0.779359 12 6 0 0.659193 -1.261676 -0.779358 13 16 0 1.633041 0.000000 0.193061 14 8 0 1.374644 0.000003 1.618356 15 8 0 3.025090 -0.000001 -0.192960 16 1 0 0.993234 1.243801 -1.832555 17 1 0 0.768967 2.306452 -0.466875 18 1 0 0.993235 -1.243802 -1.832553 19 1 0 0.768968 -2.306452 -0.466874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414338 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821687 2.441075 1.395934 0.000000 6 C 1.398537 2.431032 2.795827 2.414338 1.401315 7 H 1.089390 2.158398 3.400168 3.884700 3.415652 8 H 2.163581 1.088099 2.160965 3.431107 3.909702 9 H 3.416209 3.909702 3.431107 2.160965 1.088099 10 H 2.158751 3.415652 3.884700 3.400168 2.158398 11 C 4.242522 3.707329 2.410768 1.491840 2.573749 12 C 3.803944 2.573748 1.491840 2.410768 3.707329 13 S 4.601286 3.745064 2.576332 2.576332 3.745065 14 O 4.505589 3.900323 3.125311 3.125310 3.900322 15 O 6.006179 5.049363 3.827890 3.827891 5.049364 16 H 4.903290 4.234371 2.875692 2.175820 3.303129 17 H 4.830852 4.545194 3.364580 2.182770 2.764528 18 H 4.534672 3.303129 2.175820 2.875692 4.234371 19 H 4.109234 2.764528 2.182770 3.364580 4.545193 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163581 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 C 3.803944 5.323812 4.556393 2.854799 4.698502 12 C 4.242522 4.698502 2.854799 4.556393 5.323811 13 S 4.601286 5.563538 4.273658 4.273658 5.563539 14 O 4.505589 5.331481 4.405265 4.405262 5.331479 15 O 6.006179 6.966350 5.453873 5.453875 6.966350 16 H 4.534672 5.985986 4.994028 3.536686 5.445528 17 H 4.109235 5.893365 5.471610 2.623895 4.824423 18 H 4.903290 5.445528 3.536685 4.994029 5.985987 19 H 4.830851 4.824422 2.623894 5.471610 5.893365 11 12 13 14 15 11 C 0.000000 12 C 2.523352 0.000000 13 S 1.867032 1.867031 0.000000 14 O 2.802272 2.802273 1.448528 0.000000 15 O 2.744661 2.744659 1.444580 2.450476 0.000000 16 H 1.105045 2.738289 2.461608 3.687993 2.892016 17 H 1.096017 3.583467 2.549875 3.167766 3.238032 18 H 2.738288 1.105045 2.461607 3.687994 2.892014 19 H 3.583467 1.096017 2.549874 3.167769 3.238029 16 17 18 19 16 H 0.000000 17 H 1.744879 0.000000 18 H 2.487603 3.810469 0.000000 19 H 3.810470 4.612904 1.744879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063381 0.7373072 0.6783219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5369264485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723007147449E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498182 0.000411214 -0.003532039 2 6 0.001063210 -0.000769928 -0.001656390 3 6 0.003533947 -0.000426549 0.008527849 4 6 0.003533977 0.000426518 0.008527857 5 6 0.001063243 0.000769915 -0.001656406 6 6 -0.000498168 -0.000411203 -0.003532053 7 1 -0.000053883 -0.000020155 -0.000378099 8 1 -0.000050201 -0.000063919 -0.000284161 9 1 -0.000050198 0.000063918 -0.000284164 10 1 -0.000053881 0.000020157 -0.000378102 11 6 0.008350532 -0.002987336 0.015054600 12 6 0.008350438 0.002987261 0.015054551 13 16 -0.015528720 0.000000164 -0.024777986 14 8 -0.004928954 -0.000000085 -0.012713531 15 8 -0.006060035 0.000000039 -0.004754662 16 1 -0.000024892 0.001392590 0.000995337 17 1 0.000938334 -0.000535900 0.002396031 18 1 -0.000024896 -0.001392599 0.000995336 19 1 0.000938328 0.000535898 0.002396032 ------------------------------------------------------------------- Cartesian Forces: Max 0.024777986 RMS 0.005828836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350256 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39635 # 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 -2.910072 -0.698914 0.407591 2 6 0 -1.821479 -1.411609 -0.115211 3 6 0 -0.711178 -0.711004 -0.586000 4 6 0 -0.711178 0.711004 -0.586000 5 6 0 -1.821480 1.411608 -0.115211 6 6 0 -2.910073 0.698913 0.407591 7 1 0 -3.752368 -1.241960 0.834799 8 1 0 -1.822337 -2.499594 -0.101355 9 1 0 -1.822339 2.499593 -0.101355 10 1 0 -3.752369 1.241958 0.834799 11 6 0 0.666442 1.260017 -0.765137 12 6 0 0.666443 -1.260016 -0.765136 13 16 0 1.628041 0.000000 0.184489 14 8 0 1.370738 0.000003 1.609295 15 8 0 3.020950 -0.000001 -0.197007 16 1 0 0.993088 1.261041 -1.821595 17 1 0 0.778568 2.301436 -0.438785 18 1 0 0.993089 -1.261041 -1.821594 19 1 0 0.778569 -2.301436 -0.438783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412987 1.394725 0.000000 4 C 2.794679 2.441289 1.422008 0.000000 5 C 2.431596 2.823216 2.441289 1.394725 0.000000 6 C 1.397827 2.431596 2.794679 2.412987 1.402245 7 H 1.089435 2.158619 3.398444 3.883501 3.416471 8 H 2.164404 1.088074 2.160697 3.431836 3.911227 9 H 3.416525 3.911227 3.431836 2.160697 1.088074 10 H 2.158461 3.416471 3.883500 3.398445 2.158619 11 C 4.243130 3.708063 2.411400 1.493768 2.575876 12 C 3.805468 2.575876 1.493768 2.411400 3.708063 13 S 4.597034 3.739204 2.563420 2.563420 3.739204 14 O 4.500879 3.893176 3.107929 3.107928 3.893174 15 O 6.002586 5.044644 3.819112 3.819112 5.044646 16 H 4.903606 4.239880 2.884472 2.175720 3.294876 17 H 4.829547 4.544408 3.363898 2.184145 2.767082 18 H 4.529892 3.294875 2.175720 2.884472 4.239881 19 H 4.109805 2.767081 2.184145 3.363898 4.544408 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164404 4.312844 4.999188 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 C 3.805468 5.324056 4.557335 2.858529 4.699576 12 C 4.243130 4.699575 2.858528 4.557335 5.324055 13 S 4.597034 5.560051 4.270221 4.270221 5.560051 14 O 4.500878 5.328089 4.401140 4.401138 5.328088 15 O 6.002586 6.963112 5.451104 5.451106 6.963112 16 H 4.529892 5.986718 5.002821 3.524183 5.438396 17 H 4.109806 5.891269 5.470691 2.630179 4.824303 18 H 4.903606 5.438396 3.524182 5.002822 5.986719 19 H 4.829546 4.824302 2.630178 5.470691 5.891269 11 12 13 14 15 11 C 0.000000 12 C 2.520033 0.000000 13 S 1.847729 1.847729 0.000000 14 O 2.778777 2.778778 1.447853 0.000000 15 O 2.730224 2.730222 1.444207 2.446615 0.000000 16 H 1.105803 2.752913 2.453112 3.674758 2.888206 17 H 1.097102 3.578131 2.531142 3.137179 3.222320 18 H 2.752913 1.105803 2.453112 3.674759 2.888204 19 H 3.578131 1.097102 2.531142 3.137182 3.222317 16 17 18 19 16 H 0.000000 17 H 1.743733 0.000000 18 H 2.522082 3.827457 0.000000 19 H 3.827457 4.602872 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225241 0.7399899 0.6791916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8888830759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.748361834352E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494064 0.000265744 -0.003618944 2 6 0.000940363 -0.000689071 -0.001178230 3 6 0.003348971 -0.000366585 0.007935395 4 6 0.003349000 0.000366555 0.007935400 5 6 0.000940396 0.000689059 -0.001178243 6 6 -0.000494049 -0.000265733 -0.003618958 7 1 -0.000097324 -0.000005628 -0.000441484 8 1 -0.000047757 -0.000056442 -0.000274838 9 1 -0.000047753 0.000056441 -0.000274841 10 1 -0.000097322 0.000005631 -0.000441486 11 6 0.005700833 -0.000280547 0.012277208 12 6 0.005700767 0.000280495 0.012277179 13 16 -0.010256761 0.000000110 -0.019357199 14 8 -0.005037687 -0.000000068 -0.010550648 15 8 -0.004599685 0.000000046 -0.005572994 16 1 -0.000035064 0.001391567 0.000906583 17 1 0.000631104 -0.000341672 0.002134758 18 1 -0.000035067 -0.001391573 0.000906583 19 1 0.000631099 0.000341670 0.002134759 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357199 RMS 0.004650260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64022 # 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 -2.910754 -0.698635 0.403021 2 6 0 -1.820390 -1.412413 -0.116399 3 6 0 -0.707169 -0.711404 -0.576483 4 6 0 -0.707169 0.711404 -0.576483 5 6 0 -1.820391 1.412412 -0.116399 6 6 0 -2.910755 0.698633 0.403021 7 1 0 -3.754173 -1.241959 0.827758 8 1 0 -1.823032 -2.500400 -0.105271 9 1 0 -1.823034 2.500399 -0.105272 10 1 0 -3.754174 1.241957 0.827758 11 6 0 0.672197 1.260942 -0.751204 12 6 0 0.672198 -1.260942 -0.751203 13 16 0 1.624302 0.000000 0.176516 14 8 0 1.366062 0.000003 1.600378 15 8 0 3.017300 -0.000001 -0.202581 16 1 0 0.992551 1.281626 -1.809847 17 1 0 0.785878 2.298114 -0.408773 18 1 0 0.992552 -1.281626 -1.809846 19 1 0 0.785879 -2.298113 -0.408771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411510 1.393683 0.000000 4 C 2.793461 2.441626 1.422808 0.000000 5 C 2.432120 2.824824 2.441626 1.393683 0.000000 6 C 1.397268 2.432120 2.793461 2.411510 1.402914 7 H 1.089476 2.158704 3.396707 3.882236 3.417108 8 H 2.165146 1.088048 2.160486 3.432619 3.912829 9 H 3.416916 3.912829 3.432619 2.160486 1.088048 10 H 2.158160 3.417108 3.882236 3.396707 2.158704 11 C 4.243786 3.709824 2.413157 1.495049 2.576610 12 C 3.806043 2.576609 1.495049 2.413157 3.709824 13 S 4.594141 3.734517 2.551246 2.551246 3.734517 14 O 4.495878 3.885321 3.089192 3.089192 3.885320 15 O 5.999722 5.040395 3.810192 3.810192 5.040396 16 H 4.904489 4.247146 2.895238 2.176095 3.285958 17 H 4.827484 4.543800 3.363705 2.185169 2.768138 18 H 4.524650 3.285957 2.176095 2.895238 4.247146 19 H 4.108824 2.768138 2.185169 3.363705 4.543800 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486670 0.000000 9 H 2.165146 4.313362 5.000799 0.000000 10 H 1.089476 2.483916 4.313362 2.486670 0.000000 11 C 3.806044 5.324508 4.559725 2.860010 4.699600 12 C 4.243786 4.699600 2.860010 4.559725 5.324508 13 S 4.594141 5.558289 4.267964 4.267965 5.558289 14 O 4.495877 5.325056 4.396769 4.396767 5.325055 15 O 5.999723 6.961099 5.448878 5.448880 6.961100 16 H 4.524651 5.988058 5.013662 3.509773 5.430464 17 H 4.108825 5.888394 5.470307 2.634284 4.822504 18 H 4.904489 5.430463 3.509772 5.013663 5.988058 19 H 4.827484 4.822504 2.634283 5.470307 5.888394 11 12 13 14 15 11 C 0.000000 12 C 2.521884 0.000000 13 S 1.832251 1.832250 0.000000 14 O 2.757056 2.757057 1.447091 0.000000 15 O 2.718542 2.718541 1.443661 2.444841 0.000000 16 H 1.106245 2.772725 2.446898 3.662199 2.885390 17 H 1.098138 3.577298 2.515321 3.107188 3.209842 18 H 2.772725 1.106246 2.446897 3.662200 2.885388 19 H 3.577298 1.098138 2.515321 3.107190 3.209840 16 17 18 19 16 H 0.000000 17 H 1.743264 0.000000 18 H 2.563252 3.849709 0.000000 19 H 3.849709 4.596227 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368370 0.7425694 0.6797803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1974416085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769278336508E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589285 0.000166411 -0.003630601 2 6 0.000792499 -0.000572606 -0.000733225 3 6 0.002998417 -0.000300834 0.007184244 4 6 0.002998440 0.000300807 0.007184248 5 6 0.000792532 0.000572596 -0.000733237 6 6 -0.000589271 -0.000166398 -0.003630614 7 1 -0.000139741 0.000004867 -0.000493170 8 1 -0.000042506 -0.000045322 -0.000245601 9 1 -0.000042502 0.000045321 -0.000245603 10 1 -0.000139739 -0.000004864 -0.000493173 11 6 0.003580106 0.001658732 0.009848713 12 6 0.003580061 -0.001658768 0.009848699 13 16 -0.005785411 0.000000078 -0.014635694 14 8 -0.004801955 -0.000000060 -0.008382513 15 8 -0.003193450 0.000000046 -0.006158584 16 1 -0.000072481 0.001348331 0.000806886 17 1 0.000363387 -0.000197354 0.001851167 18 1 -0.000072484 -0.001348337 0.000806887 19 1 0.000363385 0.000197354 0.001851170 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635694 RMS 0.003695763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449315 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88399 # 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 -2.911790 -0.698419 0.397573 2 6 0 -1.819334 -1.413189 -0.117199 3 6 0 -0.702973 -0.711781 -0.566279 4 6 0 -0.702973 0.711781 -0.566280 5 6 0 -1.819335 1.413188 -0.117200 6 6 0 -2.911790 0.698418 0.397573 7 1 0 -3.757083 -1.241825 0.818556 8 1 0 -1.823756 -2.501171 -0.109263 9 1 0 -1.823757 2.501170 -0.109264 10 1 0 -3.757083 1.241823 0.818556 11 6 0 0.676373 1.264267 -0.737779 12 6 0 0.676373 -1.264267 -0.737778 13 16 0 1.622038 0.000000 0.169352 14 8 0 1.360939 0.000003 1.592015 15 8 0 3.014399 -0.000001 -0.209764 16 1 0 0.991225 1.305063 -1.797621 17 1 0 0.790497 2.296423 -0.377756 18 1 0 0.991226 -1.305064 -1.797620 19 1 0 0.790497 -2.296423 -0.377754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409992 1.392806 0.000000 4 C 2.792230 2.442014 1.423562 0.000000 5 C 2.432557 2.826378 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792229 2.409992 1.403334 7 H 1.089512 2.158674 3.395041 3.880970 3.417544 8 H 2.165783 1.088020 2.160309 3.433377 3.914370 9 H 3.417319 3.914370 3.433377 2.160309 1.088020 10 H 2.157843 3.417543 3.880970 3.395041 2.158674 11 C 4.244534 3.712471 2.415941 1.495743 2.576015 12 C 3.805801 2.576014 1.495743 2.415941 3.712471 13 S 4.592981 3.731255 2.540367 2.540367 3.731255 14 O 4.491180 3.877198 3.069952 3.069951 3.877196 15 O 5.998029 5.036928 3.801656 3.801656 5.036929 16 H 4.905746 4.255814 2.907605 2.176808 3.276393 17 H 4.824639 4.543163 3.363820 2.185654 2.767528 18 H 4.518896 3.276393 2.176808 2.907606 4.255814 19 H 4.106297 2.767528 2.185654 3.363820 4.543163 6 7 8 9 10 6 C 0.000000 7 H 2.157843 0.000000 8 H 3.417319 2.486877 0.000000 9 H 2.165783 4.313770 5.002342 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805801 5.325242 4.563354 2.859303 4.698746 12 C 4.244534 4.698746 2.859302 4.563354 5.325242 13 S 4.592981 5.558646 4.266964 4.266964 5.558646 14 O 4.491179 5.323018 4.392323 4.392320 5.323017 15 O 5.998030 6.960785 5.447356 5.447358 6.960786 16 H 4.518896 5.989779 5.026141 3.493615 5.421698 17 H 4.106298 5.884797 5.470220 2.635969 4.819110 18 H 4.905746 5.421698 3.493614 5.026141 5.989779 19 H 4.824638 4.819110 2.635968 5.470220 5.884797 11 12 13 14 15 11 C 0.000000 12 C 2.528533 0.000000 13 S 1.820862 1.820862 0.000000 14 O 2.737687 2.737689 1.446424 0.000000 15 O 2.709896 2.709895 1.443051 2.445472 0.000000 16 H 1.106374 2.797116 2.443379 3.650960 2.884045 17 H 1.099085 3.580663 2.502867 3.078790 3.201175 18 H 2.797116 1.106374 2.443378 3.650960 2.884043 19 H 3.580663 1.099085 2.502867 3.078792 3.201173 16 17 18 19 16 H 0.000000 17 H 1.743303 0.000000 18 H 2.610127 3.876469 0.000000 19 H 3.876469 4.592845 1.743302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489506 0.7448892 0.6800157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4484308568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786700239119E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773838 0.000103086 -0.003574996 2 6 0.000612998 -0.000438795 -0.000353400 3 6 0.002539703 -0.000234917 0.006338874 4 6 0.002539721 0.000234892 0.006338875 5 6 0.000613028 0.000438788 -0.000353411 6 6 -0.000773824 -0.000103073 -0.003575007 7 1 -0.000176429 0.000010822 -0.000526637 8 1 -0.000035251 -0.000032913 -0.000197565 9 1 -0.000035248 0.000032912 -0.000197567 10 1 -0.000176427 -0.000010819 -0.000526639 11 6 0.002097168 0.002682381 0.007927937 12 6 0.002097141 -0.002682404 0.007927938 13 16 -0.002441044 0.000000050 -0.010896875 14 8 -0.004189717 -0.000000054 -0.006448715 15 8 -0.002007989 0.000000046 -0.006447406 16 1 -0.000111961 0.001250750 0.000712077 17 1 0.000166967 -0.000111976 0.001570218 18 1 -0.000111963 -0.001250754 0.000712079 19 1 0.000166966 0.000111976 0.001570221 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896875 RMS 0.002990488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196508 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12783 # 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 -2.913401 -0.698251 0.391272 2 6 0 -1.818428 -1.413873 -0.117546 3 6 0 -0.698870 -0.712113 -0.555737 4 6 0 -0.698870 0.712112 -0.555737 5 6 0 -1.818429 1.413872 -0.117546 6 6 0 -2.913401 0.698249 0.391271 7 1 0 -3.761259 -1.241609 0.807204 8 1 0 -1.824453 -2.501839 -0.112822 9 1 0 -1.824454 2.501838 -0.112823 10 1 0 -3.761260 1.241607 0.807204 11 6 0 0.679188 1.269273 -0.724873 12 6 0 0.679188 -1.269273 -0.724872 13 16 0 1.621216 0.000000 0.163051 14 8 0 1.355933 0.000003 1.584472 15 8 0 3.012346 -0.000001 -0.218445 16 1 0 0.988993 1.330199 -1.785120 17 1 0 0.792683 2.295882 -0.346688 18 1 0 0.988994 -1.330200 -1.785119 19 1 0 0.792684 -2.295882 -0.346686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408561 1.392081 0.000000 4 C 2.791074 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396500 2.432884 2.791074 2.408561 1.403558 7 H 1.089542 2.158571 3.393553 3.879802 3.417797 8 H 2.166298 1.087993 2.160146 3.434034 3.915719 9 H 3.417673 3.915719 3.434034 2.160146 1.087993 10 H 2.157525 3.417796 3.879801 3.393553 2.158571 11 C 4.245424 3.715670 2.419409 1.496021 2.574460 12 C 3.805068 2.574460 1.496021 2.419409 3.715670 13 S 4.593734 3.729467 2.531118 2.531118 3.729467 14 O 4.487594 3.869428 3.051199 3.051198 3.869427 15 O 5.997815 5.034441 3.793942 3.793943 5.034442 16 H 4.907135 4.265249 2.920840 2.177682 3.266408 17 H 4.821253 4.542322 3.363996 2.185580 2.765566 18 H 4.512729 3.266408 2.177682 2.920840 4.265249 19 H 4.102691 2.765565 2.185580 3.363996 4.542322 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417673 2.487136 0.000000 9 H 2.166298 4.314054 5.003677 0.000000 10 H 1.089542 2.483217 4.314054 2.487136 0.000000 11 C 3.805068 5.326289 4.567725 2.856930 4.697403 12 C 4.245424 4.697403 2.856929 4.567725 5.326289 13 S 4.593734 5.561255 4.267076 4.267076 5.561255 14 O 4.487593 5.322725 4.388037 4.388035 5.322724 15 O 5.997816 6.962419 5.446556 5.446558 6.962419 16 H 4.512729 5.991597 5.039502 3.476320 5.412291 17 H 4.102692 5.880791 5.470121 2.635625 4.814702 18 H 4.907135 5.412291 3.476320 5.039502 5.991597 19 H 4.821252 4.814701 2.635624 5.470121 5.880790 11 12 13 14 15 11 C 0.000000 12 C 2.538546 0.000000 13 S 1.812975 1.812975 0.000000 14 O 2.720681 2.720682 1.445964 0.000000 15 O 2.703914 2.703913 1.442492 2.448308 0.000000 16 H 1.106262 2.824422 2.442234 3.641184 2.884070 17 H 1.099924 3.586953 2.493466 3.052489 3.196002 18 H 2.824422 1.106262 2.442234 3.641185 2.884068 19 H 3.586954 1.099924 2.493466 3.052492 3.196000 16 17 18 19 16 H 0.000000 17 H 1.743608 0.000000 18 H 2.660399 3.905905 0.000000 19 H 3.905905 4.591764 1.743608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591410 0.7468164 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6399110220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801423885287E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011394 0.000064604 -0.003473124 2 6 0.000409067 -0.000307497 -0.000058758 3 6 0.002043101 -0.000176406 0.005485970 4 6 0.002043114 0.000176386 0.005485967 5 6 0.000409091 0.000307491 -0.000058767 6 6 -0.001011382 -0.000064590 -0.003473132 7 1 -0.000203903 0.000012960 -0.000540080 8 1 -0.000027856 -0.000021696 -0.000138306 9 1 -0.000027852 0.000021695 -0.000138307 10 1 -0.000203902 -0.000012957 -0.000540082 11 6 0.001180875 0.002928386 0.006499920 12 6 0.001180862 -0.002928401 0.006499930 13 16 -0.000219038 0.000000030 -0.008117972 14 8 -0.003251416 -0.000000049 -0.004870496 15 8 -0.001133381 0.000000046 -0.006446359 16 1 -0.000136848 0.001106636 0.000628946 17 1 0.000048855 -0.000075144 0.001312850 18 1 -0.000136849 -0.001106638 0.000628948 19 1 0.000048855 0.000075145 0.001312853 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117972 RMS 0.002478972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017880 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37180 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915804 -0.698115 0.384123 2 6 0 -1.817801 -1.414421 -0.117432 3 6 0 -0.695086 -0.712391 -0.545100 4 6 0 -0.695086 0.712391 -0.545101 5 6 0 -1.817802 1.414420 -0.117432 6 6 0 -2.915804 0.698113 0.384123 7 1 0 -3.766789 -1.241370 0.793815 8 1 0 -1.825104 -2.502365 -0.115488 9 1 0 -1.825106 2.502364 -0.115489 10 1 0 -3.766790 1.241368 0.793815 11 6 0 0.681013 1.275086 -0.712325 12 6 0 0.681013 -1.275086 -0.712324 13 16 0 1.621630 0.000000 0.157535 14 8 0 1.351731 0.000003 1.577831 15 8 0 3.011068 -0.000001 -0.228435 16 1 0 0.985990 1.355746 -1.772394 17 1 0 0.793148 2.295852 -0.316190 18 1 0 0.985991 -1.355747 -1.772393 19 1 0 0.793149 -2.295852 -0.316188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407332 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433099 2.828841 2.442686 1.391487 0.000000 6 C 1.396228 2.433098 2.790084 2.407332 1.403660 7 H 1.089564 2.158442 3.392326 3.878819 3.417915 8 H 2.166692 1.087970 2.159980 3.434554 3.916792 9 H 3.417938 3.916792 3.434554 2.159980 1.087970 10 H 2.157224 3.417915 3.878818 3.392326 2.158442 11 C 4.246506 3.719061 2.423155 1.496074 2.572428 12 C 3.804232 2.572427 1.496074 2.423155 3.719061 13 S 4.596413 3.729059 2.523563 2.523563 3.729059 14 O 4.485996 3.862699 3.033777 3.033776 3.862697 15 O 5.999200 5.032979 3.787262 3.787262 5.032980 16 H 4.908452 4.274806 2.934188 2.178571 3.256315 17 H 4.817738 4.541221 3.364041 2.185084 2.762877 18 H 4.506333 3.256315 2.178571 2.934188 4.274806 19 H 4.098723 2.762876 2.185084 3.364041 4.541221 6 7 8 9 10 6 C 0.000000 7 H 2.157225 0.000000 8 H 3.417938 2.487384 0.000000 9 H 2.166692 4.314222 5.004729 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 C 3.804233 5.327659 4.572305 2.853604 4.696013 12 C 4.246505 4.696013 2.853603 4.572305 5.327658 13 S 4.596413 5.566050 4.268062 4.268062 5.566049 14 O 4.485995 5.324935 4.384228 4.384226 5.324934 15 O 5.999200 6.966013 5.446388 5.446390 6.966013 16 H 4.506334 5.993275 5.052980 3.458659 5.402538 17 H 4.098724 5.876826 5.469773 2.634043 4.810102 18 H 4.908452 5.402538 3.458659 5.052981 5.993275 19 H 4.817738 4.810101 2.634043 5.469773 5.876825 11 12 13 14 15 11 C 0.000000 12 C 2.550172 0.000000 13 S 1.807556 1.807556 0.000000 14 O 2.705645 2.705646 1.445713 0.000000 15 O 2.699843 2.699842 1.442051 2.452753 0.000000 16 H 1.106013 2.852725 2.442685 3.632605 2.884927 17 H 1.100663 3.594593 2.486309 3.028243 3.193401 18 H 2.852725 1.106013 2.442685 3.632606 2.884925 19 H 3.594593 1.100663 2.486309 3.028245 3.193399 16 17 18 19 16 H 0.000000 17 H 1.743994 0.000000 18 H 2.711494 3.935974 0.000000 19 H 3.935974 4.591704 1.743994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680618 0.7482672 0.6793454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790659989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813981006063E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255400 0.000041593 -0.003347267 2 6 0.000196504 -0.000192715 0.000148093 3 6 0.001564894 -0.000130387 0.004696731 4 6 0.001564900 0.000130369 0.004696728 5 6 0.000196524 0.000192713 0.000148084 6 6 -0.001255391 -0.000041579 -0.003347275 7 1 -0.000221260 0.000012728 -0.000536875 8 1 -0.000022551 -0.000012926 -0.000078578 9 1 -0.000022548 0.000012926 -0.000078579 10 1 -0.000221259 -0.000012726 -0.000536877 11 6 0.000655964 0.002692154 0.005436856 12 6 0.000655957 -0.002692164 0.005436870 13 16 0.001122516 0.000000019 -0.006081240 14 8 -0.002094580 -0.000000047 -0.003622893 15 8 -0.000558212 0.000000044 -0.006220911 16 1 -0.000144669 0.000937576 0.000556227 17 1 -0.000008361 -0.000066990 0.001087336 18 1 -0.000144670 -0.000937579 0.000556229 19 1 -0.000008360 0.000066991 0.001087340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220911 RMS 0.002092304 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 = 0.005771725 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61585 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919171 -0.697998 0.376102 2 6 0 -1.817576 -1.414815 -0.116899 3 6 0 -0.691777 -0.712620 -0.534493 4 6 0 -0.691778 0.712620 -0.534494 5 6 0 -1.817576 1.414813 -0.116900 6 6 0 -2.919172 0.697996 0.376102 7 1 0 -3.773708 -1.241155 0.778508 8 1 0 -1.825753 -2.502739 -0.116978 9 1 0 -1.825754 2.502738 -0.116979 10 1 0 -3.773708 1.241153 0.778508 11 6 0 0.682164 1.280990 -0.699977 12 6 0 0.682165 -1.280990 -0.699975 13 16 0 1.623045 0.000001 0.152714 14 8 0 1.349059 0.000002 1.572127 15 8 0 3.010404 -0.000001 -0.239535 16 1 0 0.982422 1.380594 -1.759470 17 1 0 0.792621 2.295817 -0.286667 18 1 0 0.982423 -1.380594 -1.759468 19 1 0 0.792622 -2.295817 -0.286665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406383 1.391001 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391001 0.000000 6 C 1.395994 2.433215 2.789320 2.406383 1.403706 7 H 1.089579 2.158324 3.391403 3.878080 3.417949 8 H 2.166976 1.087956 2.159802 3.434931 3.917561 9 H 3.418099 3.917561 3.434931 2.159802 1.087956 10 H 2.156959 3.417949 3.878079 3.391403 2.158324 11 C 4.247818 3.722370 2.426846 1.496043 2.570329 12 C 3.803609 2.570329 1.496043 2.426846 3.722370 13 S 4.600960 3.729914 2.517635 2.517635 3.729914 14 O 4.487256 3.857731 3.018393 3.018392 3.857730 15 O 6.002172 5.032507 3.781663 3.781663 5.032508 16 H 4.909546 4.283962 2.947042 2.179381 3.246413 17 H 4.814519 4.539905 3.363860 2.184347 2.760094 18 H 4.499893 3.246413 2.179381 2.947042 4.283962 19 H 4.095082 2.760094 2.184347 3.363860 4.539905 6 7 8 9 10 6 C 0.000000 7 H 2.156959 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005478 0.000000 10 H 1.089579 2.482308 4.314297 2.487573 0.000000 11 C 3.803610 5.329346 4.576696 2.849949 4.694923 12 C 4.247817 4.694923 2.849949 4.576696 5.329345 13 S 4.600960 5.572883 4.269736 4.269736 5.572883 14 O 4.487256 5.330388 4.381350 4.381348 5.330387 15 O 6.002172 6.971445 5.446754 5.446756 6.971446 16 H 4.499893 5.994636 5.065955 3.441342 5.392731 17 H 4.095083 5.873341 5.469079 2.632015 4.806067 18 H 4.909546 5.392731 3.441342 5.065955 5.994636 19 H 4.814519 4.806067 2.632014 5.469079 5.873340 11 12 13 14 15 11 C 0.000000 12 C 2.561980 0.000000 13 S 1.803683 1.803683 0.000000 14 O 2.692236 2.692237 1.445614 0.000000 15 O 2.696969 2.696968 1.441744 2.458086 0.000000 16 H 1.105713 2.880401 2.443948 3.624913 2.885993 17 H 1.101317 3.602301 2.480612 3.005912 3.192422 18 H 2.880401 1.105713 2.443948 3.624914 2.885991 19 H 3.602301 1.101317 2.480612 3.005914 3.192420 16 17 18 19 16 H 0.000000 17 H 1.744364 0.000000 18 H 2.761188 3.964993 0.000000 19 H 3.964993 4.591634 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763171 0.7491874 0.6784550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738677788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.824742345964E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001466383 0.000027475 -0.003212597 2 6 -0.000008289 -0.000101377 0.000275342 3 6 0.001138667 -0.000096916 0.004011931 4 6 0.001138673 0.000096902 0.004011926 5 6 -0.000008273 0.000101376 0.000275334 6 6 -0.001466375 -0.000027461 -0.003212602 7 1 -0.000229428 0.000011557 -0.000522737 8 1 -0.000020889 -0.000006593 -0.000027835 9 1 -0.000020887 0.000006593 -0.000027837 10 1 -0.000229427 -0.000011555 -0.000522738 11 6 0.000354412 0.002246851 0.004610185 12 6 0.000354412 -0.002246861 0.004610200 13 16 0.001865920 0.000000010 -0.004556653 14 8 -0.000843762 -0.000000043 -0.002622433 15 8 -0.000217367 0.000000043 -0.005856428 16 1 -0.000141006 0.000766299 0.000489840 17 1 -0.000029496 -0.000069495 0.000893629 18 1 -0.000141006 -0.000766301 0.000489842 19 1 -0.000029497 0.000069496 0.000893631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856428 RMS 0.001791357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347429 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85989 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923591 -0.697892 0.367203 2 6 0 -1.817858 -1.415057 -0.116028 3 6 0 -0.689055 -0.712806 -0.523983 4 6 0 -0.689055 0.712805 -0.523984 5 6 0 -1.817858 1.415056 -0.116028 6 6 0 -2.923591 0.697891 0.367203 7 1 0 -3.781979 -1.240992 0.761432 8 1 0 -1.826502 -2.502973 -0.117237 9 1 0 -1.826503 2.502972 -0.117238 10 1 0 -3.781979 1.240990 0.761431 11 6 0 0.682826 1.286502 -0.687797 12 6 0 0.682827 -1.286502 -0.687796 13 16 0 1.625251 0.000001 0.148555 14 8 0 1.348616 0.000002 1.567445 15 8 0 3.010176 -0.000001 -0.251536 16 1 0 0.978456 1.403838 -1.746471 17 1 0 0.791617 2.295496 -0.258537 18 1 0 0.978457 -1.403839 -1.746470 19 1 0 0.791618 -2.295495 -0.258535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425611 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395783 2.433250 2.788804 2.405740 1.403739 7 H 1.089589 2.158241 3.390789 3.877601 3.417938 8 H 2.167165 1.087951 2.159612 3.435179 3.918038 9 H 3.418159 3.918038 3.435179 2.159612 1.087951 10 H 2.156736 3.417937 3.877601 3.390789 2.158241 11 C 4.249364 3.725421 2.430252 1.496002 2.568437 12 C 3.803384 2.568437 1.496002 2.430252 3.725421 13 S 4.607257 3.731941 2.513247 2.513247 3.731941 14 O 4.492147 3.855260 3.005706 3.005706 3.855258 15 O 6.006620 5.032957 3.777119 3.777120 5.032958 16 H 4.910281 4.292305 2.958927 2.180045 3.236950 17 H 4.811932 4.538487 3.363440 2.183521 2.757688 18 H 4.493545 3.236949 2.180045 2.958927 4.292305 19 H 4.092268 2.757688 2.183521 3.363440 4.538487 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005944 0.000000 10 H 1.089589 2.481982 4.314303 2.487679 0.000000 11 C 3.803385 5.331320 4.580653 2.846414 4.694340 12 C 4.249363 4.694339 2.846413 4.580653 5.331320 13 S 4.607257 5.581560 4.272015 4.272015 5.581560 14 O 4.492147 5.339731 4.380001 4.379999 5.339730 15 O 6.006620 6.978505 5.447601 5.447602 6.978505 16 H 4.493546 5.995535 5.077929 3.424951 5.383107 17 H 4.092269 5.870678 5.468072 2.630126 4.803134 18 H 4.910281 5.383107 3.424951 5.077929 5.995535 19 H 4.811931 4.803134 2.630126 5.468072 5.870677 11 12 13 14 15 11 C 0.000000 12 C 2.573004 0.000000 13 S 1.800759 1.800759 0.000000 14 O 2.680387 2.680388 1.445606 0.000000 15 O 2.694804 2.694803 1.441558 2.463630 0.000000 16 H 1.105421 2.906221 2.445450 3.617984 2.886777 17 H 1.101893 3.609267 2.475877 2.985590 3.192390 18 H 2.906221 1.105421 2.445450 3.617985 2.886775 19 H 3.609267 1.101893 2.475877 2.985592 3.192389 16 17 18 19 16 H 0.000000 17 H 1.744681 0.000000 18 H 2.807677 3.991733 0.000000 19 H 3.991733 4.590991 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842399 0.7495390 0.6772129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290424147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834035607351E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620439 0.000017996 -0.003076854 2 6 -0.000192702 -0.000035128 0.000335414 3 6 0.000779899 -0.000072890 0.003446216 4 6 0.000779902 0.000072879 0.003446210 5 6 -0.000192690 0.000035128 0.000335406 6 6 -0.001620434 -0.000017983 -0.003076858 7 1 -0.000230074 0.000010396 -0.000502837 8 1 -0.000023131 -0.000002147 0.000008499 9 1 -0.000023130 0.000002148 0.000008498 10 1 -0.000230073 -0.000010394 -0.000502838 11 6 0.000164968 0.001768767 0.003942320 12 6 0.000164967 -0.001768776 0.003942333 13 16 0.002233483 0.000000006 -0.003383916 14 8 0.000381850 -0.000000040 -0.001804169 15 8 -0.000040430 0.000000040 -0.005432595 16 1 -0.000132109 0.000609533 0.000427211 17 1 -0.000033874 -0.000071383 0.000730372 18 1 -0.000132109 -0.000609535 0.000427213 19 1 -0.000033873 0.000071384 0.000730375 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432595 RMS 0.001561902 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 = 0.006618626 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10388 # 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 -2.929022 -0.697794 0.357501 2 6 0 -1.818716 -1.415169 -0.114938 3 6 0 -0.686986 -0.712952 -0.513642 4 6 0 -0.686986 0.712951 -0.513642 5 6 0 -1.818717 1.415167 -0.114939 6 6 0 -2.929023 0.697793 0.357500 7 1 0 -3.791443 -1.240888 0.742850 8 1 0 -1.827484 -2.503087 -0.116447 9 1 0 -1.827486 2.503086 -0.116448 10 1 0 -3.791443 1.240887 0.742849 11 6 0 0.683077 1.291343 -0.675882 12 6 0 0.683077 -1.291343 -0.675880 13 16 0 1.628054 0.000001 0.145068 14 8 0 1.350937 0.000002 1.563900 15 8 0 3.010212 -0.000001 -0.264180 16 1 0 0.974207 1.424784 -1.733634 17 1 0 0.790419 2.294816 -0.232277 18 1 0 0.974208 -1.424785 -1.733632 19 1 0 0.790420 -2.294815 -0.232275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405379 1.390283 0.000000 4 C 2.788516 2.443086 1.425903 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395587 2.433225 2.788515 2.405379 1.403782 7 H 1.089593 2.158199 3.390449 3.877359 3.417906 8 H 2.167278 1.087955 2.159418 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159418 1.087955 10 H 2.156559 3.417906 3.877359 3.390449 2.158199 11 C 4.251095 3.728113 2.433226 1.495972 2.566897 12 C 3.803609 2.566897 1.495972 2.433226 3.728113 13 S 4.615083 3.735041 2.510301 2.510301 3.735041 14 O 4.501152 3.855892 2.996267 2.996266 3.855891 15 O 6.012313 5.034235 3.773566 3.773567 5.034235 16 H 4.910538 4.299526 2.969488 2.180516 3.228109 17 H 4.810176 4.537107 3.362820 2.182702 2.755928 18 H 4.487378 3.228109 2.180516 2.969488 4.299526 19 H 4.090545 2.755927 2.182702 3.362819 4.537106 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803609 5.333509 4.584058 2.843275 4.694324 12 C 4.251095 4.694323 2.843274 4.584058 5.333509 13 S 4.615083 5.591788 4.274878 4.274878 5.591788 14 O 4.501152 5.353317 4.380798 4.380796 5.353316 15 O 6.012313 6.986875 5.448906 5.448907 6.986875 16 H 4.487378 5.995848 5.088511 3.409912 5.373845 17 H 4.090546 5.869032 5.466873 2.628729 4.801573 18 H 4.910538 5.373845 3.409912 5.088511 5.995848 19 H 4.810176 4.801572 2.628729 5.466873 5.869031 11 12 13 14 15 11 C 0.000000 12 C 2.582686 0.000000 13 S 1.798474 1.798473 0.000000 14 O 2.670248 2.670249 1.445641 0.000000 15 O 2.693070 2.693069 1.441473 2.468820 0.000000 16 H 1.105171 2.929326 2.446844 3.611878 2.886975 17 H 1.102390 3.615085 2.471882 2.967592 3.192911 18 H 2.929326 1.105171 2.446844 3.611879 2.886973 19 H 3.615085 1.102390 2.471882 2.967594 3.192909 16 17 18 19 16 H 0.000000 17 H 1.744937 0.000000 18 H 2.849570 4.015380 0.000000 19 H 4.015380 4.589631 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918949 0.7493132 0.6756496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470620890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.842186924168E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001710892 0.000010858 -0.002943547 2 6 -0.000348664 0.000008147 0.000342753 3 6 0.000492136 -0.000054969 0.002996106 4 6 0.000492139 0.000054960 0.002996103 5 6 -0.000348655 -0.000008145 0.000342743 6 6 -0.001710887 -0.000010846 -0.002943549 7 1 -0.000225164 0.000009586 -0.000480529 8 1 -0.000028316 0.000000920 0.000029623 9 1 -0.000028314 -0.000000920 0.000029621 10 1 -0.000225163 -0.000009585 -0.000480529 11 6 0.000031489 0.001344787 0.003401412 12 6 0.000031492 -0.001344795 0.003401425 13 16 0.002376432 0.000000000 -0.002470928 14 8 0.001481884 -0.000000036 -0.001139892 15 8 0.000028968 0.000000039 -0.005012747 16 1 -0.000121867 0.000476814 0.000368796 17 1 -0.000032376 -0.000068464 0.000597170 18 1 -0.000121866 -0.000476816 0.000368798 19 1 -0.000032376 0.000068464 0.000597172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012747 RMS 0.001397292 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 = 0.006471502 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34782 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935292 -0.697706 0.347173 2 6 0 -1.820161 -1.415181 -0.113775 3 6 0 -0.685581 -0.713060 -0.503557 4 6 0 -0.685582 0.713060 -0.503557 5 6 0 -1.820161 1.415180 -0.113776 6 6 0 -2.935292 0.697704 0.347173 7 1 0 -3.801804 -1.240837 0.723178 8 1 0 -1.828816 -2.503112 -0.114959 9 1 0 -1.828818 2.503110 -0.114960 10 1 0 -3.801804 1.240835 0.723178 11 6 0 0.682950 1.295397 -0.664371 12 6 0 0.682950 -1.295397 -0.664369 13 16 0 1.631267 0.000001 0.142268 14 8 0 1.356226 0.000002 1.561553 15 8 0 3.010353 0.000000 -0.277187 16 1 0 0.969767 1.443033 -1.721218 17 1 0 0.789154 2.293835 -0.208265 18 1 0 0.969768 -1.443034 -1.721216 19 1 0 0.789155 -2.293835 -0.208263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426120 0.000000 5 C 2.433162 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433161 2.788404 2.405239 1.403838 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159231 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156424 3.417868 3.877297 3.390320 2.158193 11 C 4.252923 3.730408 2.435701 1.495946 2.565749 12 C 3.804225 2.565748 1.495946 2.435701 3.730408 13 S 4.624093 3.739070 2.508651 2.508651 3.739070 14 O 4.514271 3.859909 2.990337 2.990336 3.859908 15 O 6.018912 5.036199 3.770892 3.770892 5.036199 16 H 4.910243 4.305456 2.978526 2.180765 3.219991 17 H 4.809296 4.535885 3.362062 2.181947 2.754903 18 H 4.481433 3.219991 2.180765 2.978526 4.305457 19 H 4.089944 2.754902 2.181947 3.362062 4.535884 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314196 2.487668 0.000000 11 C 3.804225 5.335802 4.586882 2.840669 4.694815 12 C 4.252922 4.694814 2.840668 4.586882 5.335802 13 S 4.624093 5.603159 4.278307 4.278307 5.603159 14 O 4.514270 5.371017 4.384149 4.384147 5.371016 15 O 6.018913 6.996133 5.450637 5.450638 6.996133 16 H 4.481433 5.995508 5.097470 3.396455 5.365058 17 H 4.089944 5.868423 5.465635 2.627980 4.801385 18 H 4.910243 5.365058 3.396454 5.097470 5.995508 19 H 4.809295 4.801384 2.627979 5.465635 5.868422 11 12 13 14 15 11 C 0.000000 12 C 2.590794 0.000000 13 S 1.796670 1.796670 0.000000 14 O 2.661970 2.661971 1.445689 0.000000 15 O 2.691611 2.691610 1.441464 2.473277 0.000000 16 H 1.104983 2.949270 2.447959 3.606698 2.886444 17 H 1.102810 3.619654 2.468543 2.952202 3.193768 18 H 2.949270 1.104983 2.447959 3.606699 2.886443 19 H 3.619654 1.102810 2.468543 2.952203 3.193767 16 17 18 19 16 H 0.000000 17 H 1.745139 0.000000 18 H 2.886068 4.035571 0.000000 19 H 4.035571 4.587670 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991959 0.7485498 0.6738208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309157212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849504815476E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744878 0.000005185 -0.002814814 2 6 -0.000472340 0.000033189 0.000313306 3 6 0.000271364 -0.000040979 0.002646675 4 6 0.000271364 0.000040971 0.002646669 5 6 -0.000472333 -0.000033186 0.000313298 6 6 -0.001744875 -0.000005175 -0.002814818 7 1 -0.000216795 0.000009053 -0.000457557 8 1 -0.000034858 0.000002911 0.000038196 9 1 -0.000034856 -0.000002911 0.000038195 10 1 -0.000216795 -0.000009052 -0.000457558 11 6 -0.000068072 0.001004730 0.002975730 12 6 -0.000068069 -0.001004738 0.002975740 13 16 0.002392929 -0.000000001 -0.001765157 14 8 0.002389791 -0.000000033 -0.000620231 15 8 0.000032030 0.000000036 -0.004638344 16 1 -0.000112013 0.000371514 0.000317213 17 1 -0.000029792 -0.000061576 0.000493120 18 1 -0.000112013 -0.000371516 0.000317215 19 1 -0.000029791 0.000061577 0.000493122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638344 RMS 0.001287240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933780 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59180 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942145 -0.697627 0.336454 2 6 0 -1.822138 -1.415128 -0.112678 3 6 0 -0.684790 -0.713134 -0.493806 4 6 0 -0.684790 0.713134 -0.493807 5 6 0 -1.822138 1.415127 -0.112678 6 6 0 -2.942145 0.697626 0.336453 7 1 0 -3.812694 -1.240823 0.702908 8 1 0 -1.830554 -2.503075 -0.113166 9 1 0 -1.830555 2.503074 -0.113167 10 1 0 -3.812695 1.240822 0.702908 11 6 0 0.682484 1.298680 -0.653351 12 6 0 0.682485 -1.298680 -0.653350 13 16 0 1.634719 0.000001 0.140124 14 8 0 1.364297 0.000002 1.560338 15 8 0 3.010466 0.000000 -0.290308 16 1 0 0.965232 1.458567 -1.709388 17 1 0 0.787862 2.292656 -0.186593 18 1 0 0.965233 -1.458568 -1.709386 19 1 0 0.787863 -2.292655 -0.186590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395253 2.433077 2.788410 2.405249 1.403903 7 H 1.089590 2.158212 3.390335 3.877352 3.417831 8 H 2.167357 1.087980 2.159062 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159062 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 C 4.254749 3.732320 2.437681 1.495914 2.564960 12 C 3.805117 2.564960 1.495914 2.437681 3.732320 13 S 4.633887 3.743842 2.508096 2.508096 3.743842 14 O 4.531007 3.867162 2.987780 2.987779 3.867160 15 O 6.026034 5.038670 3.768937 3.768937 5.038671 16 H 4.909403 4.310109 2.986051 2.180798 3.212601 17 H 4.809192 4.534890 3.361229 2.181278 2.754564 18 H 4.475723 3.212600 2.180798 2.986051 4.310109 19 H 4.090312 2.754564 2.181278 3.361229 4.534889 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 C 3.805118 5.338085 4.589172 2.838614 4.695681 12 C 4.254749 4.695681 2.838614 4.589172 5.338084 13 S 4.633887 5.615218 4.282249 4.282249 5.615218 14 O 4.531006 5.392223 4.390112 4.390110 5.392222 15 O 6.026035 7.005829 5.452727 5.452728 7.005829 16 H 4.475723 5.994536 5.104797 3.384574 5.356787 17 H 4.090312 5.868714 5.464479 2.627884 4.802363 18 H 4.909403 5.356787 3.384573 5.104798 5.994536 19 H 4.809191 4.802363 2.627884 5.464479 5.868714 11 12 13 14 15 11 C 0.000000 12 C 2.597359 0.000000 13 S 1.795249 1.795249 0.000000 14 O 2.655532 2.655533 1.445730 0.000000 15 O 2.690329 2.690328 1.441510 2.476845 0.000000 16 H 1.104864 2.966070 2.448739 3.602468 2.885167 17 H 1.103158 3.623073 2.465801 2.939439 3.194839 18 H 2.966070 1.104864 2.448739 3.602468 2.885166 19 H 3.623073 1.103158 2.465801 2.939441 3.194838 16 17 18 19 16 H 0.000000 17 H 1.745299 0.000000 18 H 2.917136 4.052412 0.000000 19 H 4.052412 4.585311 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060390 0.7473364 0.6718003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856121438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.856245106746E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736508 0.000000914 -0.002692469 2 6 -0.000563828 0.000045797 0.000262635 3 6 0.000108593 -0.000029931 0.002377774 4 6 0.000108594 0.000029924 0.002377770 5 6 -0.000563823 -0.000045795 0.000262626 6 6 -0.001736505 -0.000000905 -0.002692470 7 1 -0.000206782 0.000008594 -0.000434881 8 1 -0.000041277 0.000004033 0.000038325 9 1 -0.000041276 -0.000004033 0.000038323 10 1 -0.000206781 -0.000008593 -0.000434881 11 6 -0.000141649 0.000748919 0.002653258 12 6 -0.000141647 -0.000748926 0.002653266 13 16 0.002344085 -0.000000002 -0.001228446 14 8 0.003082920 -0.000000029 -0.000234251 15 8 -0.000002231 0.000000034 -0.004327265 16 1 -0.000103162 0.000292350 0.000275072 17 1 -0.000027780 -0.000053534 0.000415269 18 1 -0.000103162 -0.000292352 0.000275074 19 1 -0.000027780 0.000053534 0.000415271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327265 RMS 0.001216383 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 = 0.005223756 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83585 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949330 -0.697560 0.325555 2 6 0 -1.824551 -1.415038 -0.111742 3 6 0 -0.684514 -0.713177 -0.484427 4 6 0 -0.684514 0.713177 -0.484428 5 6 0 -1.824552 1.415036 -0.111743 6 6 0 -2.949330 0.697558 0.325555 7 1 0 -3.823780 -1.240835 0.682463 8 1 0 -1.832686 -2.503002 -0.111387 9 1 0 -1.832687 2.503001 -0.111388 10 1 0 -3.823781 1.240833 0.682463 11 6 0 0.681738 1.301297 -0.642817 12 6 0 0.681739 -1.301297 -0.642815 13 16 0 1.638279 0.000001 0.138560 14 8 0 1.374700 0.000002 1.560083 15 8 0 3.010458 0.000000 -0.303387 16 1 0 0.960690 1.471706 -1.698159 17 1 0 0.786546 2.291363 -0.167027 18 1 0 0.960691 -1.471708 -1.698158 19 1 0 0.786546 -2.291363 -0.167025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256504 3.733899 2.439229 1.495867 2.564462 12 C 3.806166 2.564462 1.495867 2.439229 3.733899 13 S 4.644105 3.749157 2.508406 2.508406 3.749157 14 O 4.550591 3.877183 2.988145 2.988144 3.877181 15 O 6.033343 5.041466 3.767521 3.767522 5.041466 16 H 4.908094 4.313650 2.992249 2.180644 3.205854 17 H 4.809684 4.534125 3.360360 2.180695 2.754784 18 H 4.470232 3.205854 2.180644 2.992250 4.313651 19 H 4.091407 2.754784 2.180695 3.360360 4.534125 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 C 3.806166 5.340271 4.591017 2.837049 4.696778 12 C 4.256504 4.696778 2.837048 4.591017 5.340271 13 S 4.644105 5.627574 4.286618 4.286618 5.627574 14 O 4.550591 5.416095 4.398427 4.398426 5.416094 15 O 6.033343 7.015582 5.455083 5.455084 7.015582 16 H 4.470232 5.993029 5.110685 3.374073 5.349002 17 H 4.091408 5.869681 5.463461 2.628358 4.804202 18 H 4.908094 5.349002 3.374072 5.110686 5.993029 19 H 4.809684 4.804201 2.628358 5.463461 5.869681 11 12 13 14 15 11 C 0.000000 12 C 2.602594 0.000000 13 S 1.794127 1.794127 0.000000 14 O 2.650723 2.650723 1.445753 0.000000 15 O 2.689149 2.689148 1.441594 2.479562 0.000000 16 H 1.104808 2.980120 2.449201 3.599092 2.883204 17 H 1.103445 3.625543 2.463570 2.929022 3.196049 18 H 2.980119 1.104808 2.449201 3.599092 2.883202 19 H 3.625543 1.103445 2.463570 2.929024 3.196048 16 17 18 19 16 H 0.000000 17 H 1.745431 0.000000 18 H 2.943414 4.066373 0.000000 19 H 4.066373 4.582726 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123785 0.7457833 0.6696613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175379319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.862589966255E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700017 -0.000002219 -0.002577968 2 6 -0.000626656 0.000051134 0.000203601 3 6 -0.000007517 -0.000021231 0.002169187 4 6 -0.000007517 0.000021226 0.002169182 5 6 -0.000626652 -0.000051132 0.000203594 6 6 -0.001700016 0.000002226 -0.002577972 7 1 -0.000196289 0.000008093 -0.000413163 8 1 -0.000046665 0.000004541 0.000033797 9 1 -0.000046664 -0.000004540 0.000033796 10 1 -0.000196289 -0.000008092 -0.000413164 11 6 -0.000193956 0.000564841 0.002416359 12 6 -0.000193953 -0.000564847 0.002416366 13 16 0.002265537 -0.000000001 -0.000827673 14 8 0.003576159 -0.000000026 0.000038312 15 8 -0.000055288 0.000000029 -0.004078389 16 1 -0.000095434 0.000235219 0.000243142 17 1 -0.000026675 -0.000046548 0.000358924 18 1 -0.000095434 -0.000235220 0.000243144 19 1 -0.000026675 0.000046549 0.000358925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078389 RMS 0.001169258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583116 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07999 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956651 -0.697504 0.314624 2 6 0 -1.827298 -1.414927 -0.111019 3 6 0 -0.684643 -0.713194 -0.475413 4 6 0 -0.684643 0.713193 -0.475413 5 6 0 -1.827299 1.414926 -0.111020 6 6 0 -2.956652 0.697502 0.314624 7 1 0 -3.834824 -1.240861 0.662124 8 1 0 -1.835160 -2.502907 -0.109819 9 1 0 -1.835161 2.502906 -0.109820 10 1 0 -3.834824 1.240860 0.662124 11 6 0 0.680774 1.303390 -0.632683 12 6 0 0.680774 -1.303391 -0.632682 13 16 0 1.641864 0.000001 0.137475 14 8 0 1.386908 0.000002 1.560573 15 8 0 3.010272 0.000000 -0.316360 16 1 0 0.956206 1.482943 -1.687432 17 1 0 0.785189 2.290007 -0.149148 18 1 0 0.956207 -1.482944 -1.687431 19 1 0 0.785190 -2.290007 -0.149146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 1.089578 2.158288 3.390584 3.877622 3.417764 8 H 2.167343 1.088010 2.158802 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158802 1.088010 10 H 2.156199 3.417764 3.877622 3.390584 2.158288 11 C 4.258149 3.735212 2.440432 1.495804 2.564176 12 C 3.807276 2.564176 1.495804 2.440432 3.735212 13 S 4.654486 3.754844 2.509365 2.509365 3.754844 14 O 4.572244 3.889392 2.990854 2.990854 3.889391 15 O 6.040598 5.044429 3.766476 3.766476 5.044430 16 H 4.906428 4.316321 2.997398 2.180342 3.199625 17 H 4.810580 4.533551 3.359475 2.180183 2.755416 18 H 4.464930 3.199625 2.180342 2.997398 4.316321 19 H 4.092985 2.755416 2.180183 3.359475 4.533550 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487430 0.000000 11 C 3.807277 5.342318 4.592517 2.835869 4.697985 12 C 4.258148 4.697984 2.835869 4.592517 5.342318 13 S 4.654485 5.639956 4.291317 4.291316 5.639955 14 O 4.572243 5.441823 4.408683 4.408682 5.441822 15 O 6.040598 7.025133 5.457602 5.457602 7.025134 16 H 4.464930 5.991118 5.115427 3.364657 5.341628 17 H 4.092985 5.871091 5.462583 2.629279 4.806599 18 H 4.906428 5.341628 3.364657 5.115427 5.991118 19 H 4.810579 4.806599 2.629279 5.462582 5.871091 11 12 13 14 15 11 C 0.000000 12 C 2.606781 0.000000 13 S 1.793227 1.793227 0.000000 14 O 2.647229 2.647229 1.445756 0.000000 15 O 2.688020 2.688019 1.441703 2.481569 0.000000 16 H 1.104807 2.991992 2.449394 3.596409 2.880650 17 H 1.103685 3.627288 2.461742 2.920503 3.197356 18 H 2.991992 1.104807 2.449394 3.596409 2.880649 19 H 3.627288 1.103685 2.461742 2.920504 3.197355 16 17 18 19 16 H 0.000000 17 H 1.745542 0.000000 18 H 2.965887 4.078078 0.000000 19 H 4.078078 4.580014 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182310 0.7439948 0.6674615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329701474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.868652888510E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646487 -0.000004483 -0.002471975 2 6 -0.000665969 0.000052788 0.000144769 3 6 -0.000088297 -0.000014495 0.002004175 4 6 -0.000088297 0.000014491 0.002004172 5 6 -0.000665967 -0.000052787 0.000144761 6 6 -0.001646486 0.000004489 -0.002471976 7 1 -0.000185851 0.000007556 -0.000392859 8 1 -0.000050680 0.000004684 0.000027300 9 1 -0.000050679 -0.000004684 0.000027299 10 1 -0.000185850 -0.000007555 -0.000392859 11 6 -0.000229485 0.000436324 0.002245038 12 6 -0.000229483 -0.000436328 0.002245043 13 16 0.002175688 -0.000000001 -0.000532593 14 8 0.003904308 -0.000000022 0.000221829 15 8 -0.000116388 0.000000025 -0.003880708 16 1 -0.000088702 0.000195152 0.000220271 17 1 -0.000026336 -0.000041425 0.000319021 18 1 -0.000088702 -0.000195153 0.000220271 19 1 -0.000026336 0.000041425 0.000319022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904308 RMS 0.001134461 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 = 0.004116651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32419 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963981 -0.697457 0.303740 2 6 0 -1.830285 -1.414805 -0.110522 3 6 0 -0.685077 -0.713189 -0.466728 4 6 0 -0.685077 0.713188 -0.466728 5 6 0 -1.830286 1.414804 -0.110522 6 6 0 -2.963982 0.697456 0.303740 7 1 0 -3.845682 -1.240897 0.642033 8 1 0 -1.837908 -2.502800 -0.108554 9 1 0 -1.837909 2.502799 -0.108555 10 1 0 -3.845682 1.240895 0.642033 11 6 0 0.679646 1.305099 -0.622841 12 6 0 0.679647 -1.305099 -0.622839 13 16 0 1.645426 0.000001 0.136767 14 8 0 1.400454 0.000002 1.561602 15 8 0 3.009875 0.000000 -0.329224 16 1 0 0.951823 1.492781 -1.677060 17 1 0 0.783778 2.288609 -0.132496 18 1 0 0.951824 -1.492782 -1.677059 19 1 0 0.783779 -2.288609 -0.132493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788718 2.442691 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394913 2.432802 2.788718 2.405675 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417734 8 H 2.167323 1.088024 2.158707 3.435096 3.917612 9 H 3.417553 3.917612 3.435096 2.158707 1.088024 10 H 2.156166 3.417734 3.877786 3.390760 2.158335 11 C 4.259672 3.736322 2.441377 1.495727 2.564033 12 C 3.808386 2.564033 1.495727 2.441377 3.736322 13 S 4.664865 3.760770 2.510794 2.510794 3.760770 14 O 4.595319 3.903249 2.995363 2.995363 3.903248 15 O 6.047648 5.047440 3.765662 3.765662 5.047440 16 H 4.904512 4.318359 3.001774 2.179934 3.193783 17 H 4.811714 4.533110 3.358576 2.179724 2.756328 18 H 4.459780 3.193783 2.179934 3.001774 4.318359 19 H 4.094846 2.756328 2.179724 3.358576 4.533109 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808386 5.344212 4.593764 2.834971 4.699216 12 C 4.259672 4.699216 2.834971 4.593763 5.344211 13 S 4.664864 5.652202 4.296255 4.296255 5.652202 14 O 4.595319 5.468764 4.420455 4.420454 5.468763 15 O 6.047648 7.034332 5.460192 5.460193 7.034332 16 H 4.459780 5.988927 5.119324 3.356032 5.334576 17 H 4.094847 5.872751 5.461814 2.630531 4.809314 18 H 4.904512 5.334575 3.356031 5.119325 5.988927 19 H 4.811714 4.809314 2.630531 5.461814 5.872751 11 12 13 14 15 11 C 0.000000 12 C 2.610197 0.000000 13 S 1.792489 1.792488 0.000000 14 O 2.644737 2.644737 1.445741 0.000000 15 O 2.686905 2.686904 1.441828 2.483034 0.000000 16 H 1.104845 3.002265 2.449378 3.594245 2.877610 17 H 1.103891 3.628500 2.460217 2.913414 3.198740 18 H 3.002265 1.104846 2.449377 3.594245 2.877609 19 H 3.628500 1.103891 2.460217 2.913415 3.198739 16 17 18 19 16 H 0.000000 17 H 1.745641 0.000000 18 H 2.985564 4.088133 0.000000 19 H 4.088133 4.577218 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236478 0.7420546 0.6652409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371290733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.874498211991E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583441 -0.000006146 -0.002374364 2 6 -0.000687052 0.000052800 0.000090800 3 6 -0.000143380 -0.000009360 0.001870321 4 6 -0.000143380 0.000009357 0.001870317 5 6 -0.000687049 -0.000052798 0.000090794 6 6 -0.001583440 0.000006151 -0.002374367 7 1 -0.000175670 0.000007032 -0.000374180 8 1 -0.000053337 0.000004654 0.000020428 9 1 -0.000053337 -0.000004654 0.000020427 10 1 -0.000175669 -0.000007031 -0.000374180 11 6 -0.000252425 0.000348331 0.002121099 12 6 -0.000252424 -0.000348334 0.002121102 13 16 0.002083075 -0.000000002 -0.000317378 14 8 0.004105899 -0.000000019 0.000339113 15 8 -0.000179812 0.000000022 -0.003720942 16 1 -0.000082773 0.000167578 0.000204423 17 1 -0.000026506 -0.000038047 0.000291083 18 1 -0.000082773 -0.000167579 0.000204423 19 1 -0.000026506 0.000038048 0.000291083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105899 RMS 0.001105238 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 = 0.003814603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56845 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971242 -0.697420 0.292936 2 6 0 -1.833438 -1.414677 -0.110240 3 6 0 -0.685735 -0.713166 -0.458327 4 6 0 -0.685735 0.713165 -0.458327 5 6 0 -1.833439 1.414676 -0.110241 6 6 0 -2.971242 0.697419 0.292936 7 1 0 -3.856282 -1.240938 0.622243 8 1 0 -1.840863 -2.502685 -0.107617 9 1 0 -1.840864 2.502684 -0.107619 10 1 0 -3.856283 1.240936 0.622242 11 6 0 0.678400 1.306535 -0.613182 12 6 0 0.678401 -1.306535 -0.613181 13 16 0 1.648940 0.000001 0.136350 14 8 0 1.414968 0.000002 1.563004 15 8 0 3.009250 0.000000 -0.342000 16 1 0 0.947560 1.501652 -1.666898 17 1 0 0.782299 2.287172 -0.116666 18 1 0 0.947561 -1.501653 -1.666897 19 1 0 0.782300 -2.287172 -0.116663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829352 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405866 1.404139 7 H 1.089564 2.158383 3.390951 3.877953 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917369 9 H 3.417435 3.917369 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390951 2.158383 11 C 4.261077 3.737282 2.442138 1.495638 2.563977 12 C 3.809457 2.563977 1.495638 2.442138 3.737282 13 S 4.675147 3.766839 2.512559 2.512559 3.766839 14 O 4.619340 3.918316 3.001222 3.001222 3.918315 15 O 6.054405 5.050411 3.764976 3.764977 5.050411 16 H 4.902436 4.319966 3.005614 2.179451 3.188213 17 H 4.812965 4.532748 3.357660 2.179301 2.757422 18 H 4.454745 3.188213 2.179451 3.005615 4.319967 19 H 4.096847 2.757421 2.179301 3.357660 4.532748 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809457 5.345956 4.594828 2.834266 4.700418 12 C 4.261077 4.700418 2.834266 4.594828 5.345955 13 S 4.675146 5.664229 4.301358 4.301358 5.664229 14 O 4.619340 5.496457 4.433379 4.433378 5.496456 15 O 6.054405 7.043097 5.462780 5.462780 7.043097 16 H 4.454745 5.986557 5.122634 3.347944 5.327762 17 H 4.096848 5.874519 5.461116 2.632017 4.812176 18 H 4.902436 5.327762 3.347944 5.122634 5.986557 19 H 4.812965 4.812175 2.632017 5.461116 5.874519 11 12 13 14 15 11 C 0.000000 12 C 2.613070 0.000000 13 S 1.791864 1.791864 0.000000 14 O 2.642980 2.642981 1.445712 0.000000 15 O 2.685783 2.685783 1.441965 2.484104 0.000000 16 H 1.104914 3.011426 2.449203 3.592449 2.874174 17 H 1.104071 3.629332 2.458910 2.907354 3.200194 18 H 3.011426 1.104914 2.449203 3.592449 2.874174 19 H 3.629332 1.104071 2.458910 2.907355 3.200193 16 17 18 19 16 H 0.000000 17 H 1.745730 0.000000 18 H 3.003305 4.097038 0.000000 19 H 4.097038 4.574343 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286894 0.7400241 0.6630251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339636063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880160735705E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515705 -0.000007375 -0.002284506 2 6 -0.000694469 0.000052162 0.000043652 3 6 -0.000180178 -0.000005502 0.001758901 4 6 -0.000180178 0.000005500 0.001758898 5 6 -0.000694467 -0.000052161 0.000043645 6 6 -0.001515705 0.000007378 -0.002284508 7 1 -0.000165823 0.000006557 -0.000357125 8 1 -0.000054819 0.000004552 0.000013999 9 1 -0.000054819 -0.000004552 0.000013998 10 1 -0.000165822 -0.000006556 -0.000357125 11 6 -0.000266271 0.000288777 0.002029981 12 6 -0.000266270 -0.000288779 0.002029984 13 16 0.001991294 -0.000000002 -0.000161299 14 8 0.004214652 -0.000000016 0.000408706 15 8 -0.000242552 0.000000018 -0.003587485 16 1 -0.000077489 0.000148825 0.000193591 17 1 -0.000026945 -0.000036003 0.000271550 18 1 -0.000077489 -0.000148826 0.000193592 19 1 -0.000026945 0.000036003 0.000271550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214652 RMS 0.001078166 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 = 0.003630754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81272 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978389 -0.697390 0.282222 2 6 0 -1.836701 -1.414545 -0.110156 3 6 0 -0.686555 -0.713130 -0.450165 4 6 0 -0.686556 0.713129 -0.450165 5 6 0 -1.836701 1.414544 -0.110157 6 6 0 -2.978389 0.697389 0.282221 7 1 0 -3.866592 -1.240982 0.602752 8 1 0 -1.843969 -2.502565 -0.106996 9 1 0 -1.843970 2.502564 -0.106997 10 1 0 -3.866592 1.240980 0.602752 11 6 0 0.677069 1.307787 -0.603620 12 6 0 0.677069 -1.307787 -0.603618 13 16 0 1.652394 0.000001 0.136153 14 8 0 1.430179 0.000002 1.564647 15 8 0 3.008390 0.000000 -0.354717 16 1 0 0.943426 1.509890 -1.656825 17 1 0 0.780746 2.285692 -0.101341 18 1 0 0.943427 -1.509891 -1.656824 19 1 0 0.780747 -2.285691 -0.101338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 1.089558 2.158430 3.391149 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917116 9 H 3.417324 3.917116 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878120 3.391149 2.158430 11 C 4.262373 3.738132 2.442770 1.495539 2.563970 12 C 3.810469 2.563970 1.495539 2.442770 3.738132 13 S 4.685280 3.772982 2.514560 2.514559 3.772981 14 O 4.643968 3.934261 3.008087 3.008086 3.934260 15 O 6.060822 5.053281 3.764344 3.764344 5.053281 16 H 4.900268 4.321297 3.009101 2.178921 3.182826 17 H 4.814249 4.532422 3.356722 2.178900 2.758624 18 H 4.449797 3.182826 2.178921 3.009101 4.321298 19 H 4.098893 2.758624 2.178900 3.356722 4.532422 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810469 5.347561 4.595764 2.833683 4.701558 12 C 4.262373 4.701558 2.833683 4.595764 5.347561 13 S 4.685279 5.675999 4.306566 4.306565 5.675999 14 O 4.643968 5.524587 4.447164 4.447163 5.524586 15 O 6.060822 7.051394 5.465307 5.465307 7.051394 16 H 4.449797 5.984084 5.125557 3.340201 5.321116 17 H 4.098893 5.876302 5.460454 2.633666 4.815072 18 H 4.900268 5.321116 3.340201 5.125557 5.984084 19 H 4.814248 4.815072 2.633666 5.460454 5.876301 11 12 13 14 15 11 C 0.000000 12 C 2.615574 0.000000 13 S 1.791321 1.791321 0.000000 14 O 2.641753 2.641753 1.445674 0.000000 15 O 2.684645 2.684645 1.442109 2.484896 0.000000 16 H 1.105004 3.019850 2.448913 3.590901 2.870423 17 H 1.104233 3.629893 2.457755 2.902009 3.201716 18 H 3.019850 1.105004 2.448913 3.590902 2.870423 19 H 3.629893 1.104233 2.457755 2.902010 3.201715 16 17 18 19 16 H 0.000000 17 H 1.745813 0.000000 18 H 3.019782 4.105173 0.000000 19 H 4.105173 4.571383 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334121 0.7379466 0.6608300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263204931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.885659158088E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446243 -0.000008337 -0.002201501 2 6 -0.000691931 0.000051303 0.000003744 3 6 -0.000204133 -0.000002633 0.001663910 4 6 -0.000204133 0.000002631 0.001663907 5 6 -0.000691930 -0.000051302 0.000003739 6 6 -0.001446243 0.000008340 -0.002201504 7 1 -0.000156363 0.000006143 -0.000341592 8 1 -0.000055350 0.000004438 0.000008348 9 1 -0.000055349 -0.000004438 0.000008346 10 1 -0.000156363 -0.000006143 -0.000341592 11 6 -0.000273643 0.000248742 0.001960881 12 6 -0.000273642 -0.000248744 0.001960883 13 16 0.001901849 -0.000000001 -0.000048538 14 8 0.004257025 -0.000000015 0.000444592 15 8 -0.000303119 0.000000016 -0.003471472 16 1 -0.000072721 0.000136113 0.000186177 17 1 -0.000027495 -0.000034908 0.000257747 18 1 -0.000072722 -0.000136114 0.000186177 19 1 -0.000027495 0.000034908 0.000257748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257025 RMS 0.001051718 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 = 0.003529143 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05701 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985398 -0.697366 0.271591 2 6 0 -1.840031 -1.414409 -0.110246 3 6 0 -0.687495 -0.713083 -0.442203 4 6 0 -0.687495 0.713082 -0.442203 5 6 0 -1.840031 1.414408 -0.110247 6 6 0 -2.985398 0.697365 0.271590 7 1 0 -3.876602 -1.241028 0.583539 8 1 0 -1.847177 -2.502441 -0.106661 9 1 0 -1.847178 2.502440 -0.106662 10 1 0 -3.876602 1.241026 0.583538 11 6 0 0.675675 1.308917 -0.594089 12 6 0 0.675675 -1.308917 -0.594087 13 16 0 1.655784 0.000000 0.136124 14 8 0 1.445892 0.000002 1.566436 15 8 0 3.007292 0.000000 -0.367397 16 1 0 0.939420 1.517740 -1.646750 17 1 0 0.779115 2.284161 -0.086288 18 1 0 0.939421 -1.517741 -1.646748 19 1 0 0.779116 -2.284161 -0.086285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432541 2.789126 2.406264 1.404214 7 H 1.089552 2.158476 3.391353 3.878285 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916857 9 H 3.417218 3.916857 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263570 3.738902 2.443314 1.495433 2.563983 12 C 3.811411 2.563983 1.495433 2.443314 3.738902 13 S 4.695236 3.779150 2.516725 2.516725 3.779150 14 O 4.668970 3.950836 3.015702 3.015701 3.950836 15 O 6.066874 5.056009 3.763713 3.763713 5.056009 16 H 4.898053 4.322464 3.012367 2.178362 3.177558 17 H 4.815511 4.532100 3.355755 2.178511 2.759887 18 H 4.444912 3.177557 2.178362 3.012367 4.322464 19 H 4.100922 2.759887 2.178511 3.355755 4.532099 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004880 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811411 5.349042 4.596609 2.833172 4.702620 12 C 4.263570 4.702620 2.833172 4.596609 5.349042 13 S 4.695236 5.687497 4.311831 4.311831 5.687497 14 O 4.668969 5.552943 4.461589 4.461587 5.552943 15 O 6.066874 7.059209 5.467729 5.467730 7.059209 16 H 4.444912 5.981560 5.128240 3.332662 5.314586 17 H 4.100922 5.878038 5.459797 2.635427 4.817936 18 H 4.898053 5.314586 3.332661 5.128241 5.981560 19 H 4.815511 4.817935 2.635427 5.459797 5.878038 11 12 13 14 15 11 C 0.000000 12 C 2.617835 0.000000 13 S 1.790834 1.790834 0.000000 14 O 2.640901 2.640902 1.445630 0.000000 15 O 2.683485 2.683485 1.442258 2.485494 0.000000 16 H 1.105108 3.027813 2.448540 3.589513 2.866421 17 H 1.104384 3.630258 2.456706 2.897149 3.203309 18 H 3.027813 1.105108 2.448540 3.589513 2.866421 19 H 3.630258 1.104384 2.456706 2.897149 3.203308 16 17 18 19 16 H 0.000000 17 H 1.745893 0.000000 18 H 3.035481 4.112809 0.000000 19 H 4.112809 4.568323 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378628 0.7358515 0.6586653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162078865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.891003872873E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376912 -0.000009094 -0.002124420 2 6 -0.000682249 0.000050385 -0.000029331 3 6 -0.000219096 -0.000000529 0.001581195 4 6 -0.000219097 0.000000528 0.001581192 5 6 -0.000682249 -0.000050384 -0.000029338 6 6 -0.001376913 0.000009096 -0.002124422 7 1 -0.000147308 0.000005794 -0.000327403 8 1 -0.000055142 0.000004326 0.000003572 9 1 -0.000055142 -0.000004325 0.000003571 10 1 -0.000147308 -0.000005794 -0.000327403 11 6 -0.000276483 0.000221821 0.001906121 12 6 -0.000276482 -0.000221821 0.001906122 13 16 0.001815260 -0.000000001 0.000032740 14 8 0.004252639 -0.000000012 0.000456959 15 8 -0.000360636 0.000000013 -0.003366684 16 1 -0.000068402 0.000127460 0.000181014 17 1 -0.000028039 -0.000034456 0.000247750 18 1 -0.000068402 -0.000127461 0.000181014 19 1 -0.000028039 0.000034457 0.000247750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252639 RMS 0.001025319 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 = 0.003483994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30131 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992256 -0.697348 0.261034 2 6 0 -1.843397 -1.414272 -0.110488 3 6 0 -0.688520 -0.713027 -0.434407 4 6 0 -0.688520 0.713027 -0.434408 5 6 0 -1.843398 1.414271 -0.110488 6 6 0 -2.992257 0.697347 0.261034 7 1 0 -3.886314 -1.241075 0.564570 8 1 0 -1.850451 -2.502314 -0.106577 9 1 0 -1.850452 2.502313 -0.106578 10 1 0 -3.886314 1.241073 0.564569 11 6 0 0.674236 1.309970 -0.584542 12 6 0 0.674236 -1.309970 -0.584540 13 16 0 1.659106 0.000000 0.136221 14 8 0 1.461969 0.000002 1.568300 15 8 0 3.005956 0.000000 -0.380056 16 1 0 0.935537 1.525373 -1.636607 17 1 0 0.777410 2.282574 -0.071341 18 1 0 0.935538 -1.525375 -1.636605 19 1 0 0.777410 -2.282573 -0.071338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406468 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406468 1.404238 7 H 1.089546 2.158520 3.391559 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391559 2.158520 11 C 4.264679 3.739612 2.443800 1.495321 2.563998 12 C 3.812279 2.563998 1.495321 2.443800 3.739612 13 S 4.705002 3.785309 2.519003 2.519003 3.785309 14 O 4.694184 3.967864 3.023880 3.023879 3.967863 15 O 6.072548 5.058563 3.763046 3.763046 5.058563 16 H 4.895824 4.323544 3.015507 2.177786 3.172359 17 H 4.816720 4.531758 3.354757 2.178129 2.761180 18 H 4.440071 3.172359 2.177786 3.015507 4.323544 19 H 4.102901 2.761180 2.178129 3.354757 4.531758 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004627 0.000000 10 H 1.089546 2.482148 4.313714 2.487147 0.000000 11 C 3.812279 5.350411 4.597390 2.832698 4.703597 12 C 4.264679 4.703596 2.832698 4.597390 5.350411 13 S 4.705002 5.698722 4.317119 4.317119 5.698722 14 O 4.694183 5.581386 4.476485 4.476484 5.581386 15 O 6.072548 7.066538 5.470014 5.470014 7.066538 16 H 4.440071 5.979019 5.130788 3.325227 5.308131 17 H 4.102902 5.879694 5.459125 2.637268 4.820729 18 H 4.895824 5.308131 3.325227 5.130788 5.979019 19 H 4.816719 4.820729 2.637268 5.459124 5.879693 11 12 13 14 15 11 C 0.000000 12 C 2.619939 0.000000 13 S 1.790388 1.790388 0.000000 14 O 2.640316 2.640316 1.445584 0.000000 15 O 2.682303 2.682303 1.442410 2.485958 0.000000 16 H 1.105223 3.035505 2.448108 3.588219 2.862222 17 H 1.104527 3.630480 2.455730 2.892608 3.204975 18 H 3.035505 1.105223 2.448108 3.588219 2.862221 19 H 3.630480 1.104527 2.455730 2.892608 3.204975 16 17 18 19 16 H 0.000000 17 H 1.745971 0.000000 18 H 3.050748 4.120137 0.000000 19 H 4.120137 4.565147 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420792 0.7337590 0.6565369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050284130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.896201095820E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308826 -0.000009690 -0.002052370 2 6 -0.000667542 0.000049460 -0.000056321 3 6 -0.000227783 0.000000981 0.001507847 4 6 -0.000227784 -0.000000982 0.001507845 5 6 -0.000667542 -0.000049460 -0.000056327 6 6 -0.001308826 0.000009691 -0.002052374 7 1 -0.000138666 0.000005504 -0.000314376 8 1 -0.000054383 0.000004221 -0.000000363 9 1 -0.000054382 -0.000004221 -0.000000364 10 1 -0.000138667 -0.000005504 -0.000314376 11 6 -0.000276165 0.000203575 0.001860422 12 6 -0.000276164 -0.000203575 0.001860422 13 16 0.001731721 -0.000000001 0.000091163 14 8 0.004215635 -0.000000011 0.000453083 15 8 -0.000414658 0.000000011 -0.003268917 16 1 -0.000064475 0.000121470 0.000177295 17 1 -0.000028509 -0.000034437 0.000240209 18 1 -0.000064475 -0.000121471 0.000177295 19 1 -0.000028509 0.000034438 0.000240209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215635 RMS 0.000998823 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 = 0.003479553 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54561 # 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 -2.998959 -0.697334 0.250541 2 6 0 -1.846777 -1.414133 -0.110861 3 6 0 -0.689608 -0.712965 -0.426752 4 6 0 -0.689609 0.712964 -0.426752 5 6 0 -1.846778 1.414132 -0.110862 6 6 0 -2.998959 0.697333 0.250540 7 1 0 -3.895736 -1.241122 0.545813 8 1 0 -1.853761 -2.502185 -0.106710 9 1 0 -1.853762 2.502184 -0.106711 10 1 0 -3.895736 1.241121 0.545812 11 6 0 0.672764 1.310974 -0.574949 12 6 0 0.672764 -1.310975 -0.574947 13 16 0 1.662361 0.000000 0.136416 14 8 0 1.478310 0.000002 1.570187 15 8 0 3.004382 0.000000 -0.392706 16 1 0 0.931770 1.532909 -1.626351 17 1 0 0.775631 2.280922 -0.056389 18 1 0 0.931771 -1.532910 -1.626349 19 1 0 0.775632 -2.280922 -0.056387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789402 2.442001 1.425929 0.000000 5 C 2.432369 2.828264 2.442001 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406671 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916325 9 H 3.417019 3.916325 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265710 3.740277 2.444248 1.495205 2.564002 12 C 3.813074 2.564002 1.495205 2.444248 3.740277 13 S 4.714573 3.791433 2.521356 2.521356 3.791433 14 O 4.719500 3.985211 3.032484 3.032483 3.985210 15 O 6.077839 5.060924 3.762318 3.762319 5.060924 16 H 4.893602 4.324591 3.018585 2.177204 3.167198 17 H 4.817857 4.531382 3.353723 2.177749 2.762485 18 H 4.435261 3.167198 2.177204 3.018585 4.324592 19 H 4.104813 2.762485 2.177749 3.353722 4.531382 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813074 5.351681 4.598126 2.832236 4.704485 12 C 4.265710 4.704485 2.832236 4.598126 5.351681 13 S 4.714573 5.709678 4.322402 4.322402 5.709678 14 O 4.719499 5.609822 4.491728 4.491727 5.609821 15 O 6.077839 7.073388 5.472136 5.472137 7.073388 16 H 4.435261 5.976484 5.133272 3.317830 5.301722 17 H 4.104813 5.881251 5.458420 2.639166 4.823433 18 H 4.893602 5.301722 3.317829 5.133272 5.976484 19 H 4.817857 4.823433 2.639167 5.458420 5.881251 11 12 13 14 15 11 C 0.000000 12 C 2.621949 0.000000 13 S 1.789970 1.789970 0.000000 14 O 2.639917 2.639917 1.445536 0.000000 15 O 2.681102 2.681101 1.442564 2.486331 0.000000 16 H 1.105345 3.043059 2.447635 3.586972 2.857867 17 H 1.104665 3.630593 2.454805 2.888271 3.206718 18 H 3.043059 1.105345 2.447635 3.586972 2.857867 19 H 3.630593 1.104665 2.454805 2.888271 3.206718 16 17 18 19 16 H 0.000000 17 H 1.746048 0.000000 18 H 3.065819 4.127284 0.000000 19 H 4.127284 4.561844 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460909 0.7316826 0.6544483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937574236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000394 0.000000 0.000156 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) = -0.901254955114E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242619 -0.000010175 -0.001984568 2 6 -0.000649405 0.000048545 -0.000078063 3 6 -0.000232081 0.000002049 0.001441782 4 6 -0.000232082 -0.000002049 0.001441780 5 6 -0.000649404 -0.000048544 -0.000078069 6 6 -0.001242619 0.000010176 -0.001984570 7 1 -0.000130434 0.000005263 -0.000302338 8 1 -0.000053220 0.000004125 -0.000003546 9 1 -0.000053220 -0.000004125 -0.000003547 10 1 -0.000130434 -0.000005263 -0.000302338 11 6 -0.000273649 0.000190971 0.001820238 12 6 -0.000273648 -0.000190971 0.001820238 13 16 0.001651285 -0.000000001 0.000132986 14 8 0.004156041 -0.000000009 0.000438104 15 8 -0.000464978 0.000000008 -0.003175442 16 1 -0.000060895 0.000117185 0.000174475 17 1 -0.000028871 -0.000034705 0.000234201 18 1 -0.000060895 -0.000117185 0.000174475 19 1 -0.000028871 0.000034705 0.000234201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156041 RMS 0.000972256 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 = 0.003506314 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78991 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005502 -0.697324 0.240100 2 6 0 -1.850153 -1.413992 -0.111347 3 6 0 -0.690743 -0.712897 -0.419215 4 6 0 -0.690744 0.712896 -0.419215 5 6 0 -1.850154 1.413991 -0.111348 6 6 0 -3.005503 0.697323 0.240100 7 1 0 -3.904877 -1.241170 0.527237 8 1 0 -1.857086 -2.502055 -0.107027 9 1 0 -1.857087 2.502054 -0.107029 10 1 0 -3.904877 1.241168 0.527237 11 6 0 0.671268 1.311952 -0.565289 12 6 0 0.671268 -1.311952 -0.565287 13 16 0 1.665548 0.000000 0.136686 14 8 0 1.494846 0.000002 1.572060 15 8 0 3.002572 0.000000 -0.405349 16 1 0 0.928111 1.540426 -1.615953 17 1 0 0.773785 2.279201 -0.041359 18 1 0 0.928112 -1.540427 -1.615952 19 1 0 0.773786 -2.279201 -0.041357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391976 3.878763 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878763 3.391976 2.158599 11 C 4.266671 3.740908 2.444672 1.495085 2.563989 12 C 3.813799 2.563989 1.495085 2.444672 3.740908 13 S 4.723946 3.797506 2.523758 2.523758 3.797505 14 O 4.744841 4.002781 3.041414 3.041414 4.002780 15 O 6.082748 5.063077 3.761514 3.761514 5.063077 16 H 4.891398 4.325642 3.021645 2.176621 3.162053 17 H 4.818914 4.530963 3.352651 2.177368 2.763791 18 H 4.430471 3.162053 2.176621 3.021645 4.325642 19 H 4.106650 2.763791 2.177368 3.352651 4.530963 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004108 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 C 3.813799 5.352863 4.598828 2.831770 4.705287 12 C 4.266671 4.705287 2.831770 4.598828 5.352863 13 S 4.723946 5.720373 4.327658 4.327658 5.720373 14 O 4.744840 5.638188 4.507224 4.507223 5.638188 15 O 6.082748 7.079765 5.474080 5.474080 7.079765 16 H 4.430471 5.973970 5.135741 3.310425 5.295337 17 H 4.106650 5.882703 5.457674 2.641110 4.826044 18 H 4.891398 5.295337 3.310424 5.135741 5.973970 19 H 4.818914 4.826043 2.641111 5.457673 5.882702 11 12 13 14 15 11 C 0.000000 12 C 2.623904 0.000000 13 S 1.789574 1.789574 0.000000 14 O 2.639650 2.639650 1.445489 0.000000 15 O 2.679883 2.679883 1.442718 2.486642 0.000000 16 H 1.105471 3.050562 2.447134 3.585739 2.853394 17 H 1.104800 3.630618 2.453914 2.884060 3.208541 18 H 3.050562 1.105471 2.447134 3.585739 2.853394 19 H 3.630618 1.104800 2.453914 2.884060 3.208541 16 17 18 19 16 H 0.000000 17 H 1.746125 0.000000 18 H 3.080853 4.134334 0.000000 19 H 4.134334 4.558402 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499210 0.7296314 0.6524015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9830712126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.906168528587E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178645 -0.000010558 -0.001920327 2 6 -0.000628973 0.000047637 -0.000095386 3 6 -0.000233323 0.000002763 0.001381484 4 6 -0.000233323 -0.000002763 0.001381483 5 6 -0.000628973 -0.000047636 -0.000095390 6 6 -0.001178646 0.000010559 -0.001920330 7 1 -0.000122598 0.000005065 -0.000291135 8 1 -0.000051773 0.000004035 -0.000006084 9 1 -0.000051773 -0.000004035 -0.000006085 10 1 -0.000122598 -0.000005065 -0.000291136 11 6 -0.000269614 0.000181967 0.001783244 12 6 -0.000269614 -0.000181966 0.001783244 13 16 0.001573931 -0.000000001 0.000162727 14 8 0.004080915 -0.000000008 0.000415646 15 8 -0.000511528 0.000000006 -0.003084548 16 1 -0.000057621 0.000113957 0.000172189 17 1 -0.000029111 -0.000035157 0.000229108 18 1 -0.000057622 -0.000113957 0.000172189 19 1 -0.000029111 0.000035158 0.000229108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080915 RMS 0.000945701 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 = 0.003555888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03422 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011888 -0.697317 0.229704 2 6 0 -1.853512 -1.413851 -0.111931 3 6 0 -0.691912 -0.712824 -0.411778 4 6 0 -0.691913 0.712824 -0.411779 5 6 0 -1.853513 1.413850 -0.111932 6 6 0 -3.011889 0.697316 0.229703 7 1 0 -3.913748 -1.241217 0.508816 8 1 0 -1.860408 -2.501923 -0.107501 9 1 0 -1.860409 2.501922 -0.107503 10 1 0 -3.913748 1.241216 0.508816 11 6 0 0.669754 1.312914 -0.555550 12 6 0 0.669754 -1.312915 -0.555548 13 16 0 1.668669 0.000000 0.137013 14 8 0 1.511525 0.000002 1.573890 15 8 0 3.000529 0.000000 -0.417989 16 1 0 0.924551 1.547975 -1.605395 17 1 0 0.771877 2.277405 -0.026204 18 1 0 0.924552 -1.547977 -1.605393 19 1 0 0.771878 -2.277405 -0.026201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392184 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915782 9 H 3.416833 3.915782 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392184 2.158634 11 C 4.267569 3.741513 2.445081 1.494963 2.563954 12 C 3.814456 2.563954 1.494963 2.445081 3.741512 13 S 4.733123 3.803512 2.526190 2.526189 3.803512 14 O 4.770153 4.020504 3.050596 3.050596 4.020503 15 O 6.087275 5.065013 3.760622 3.760622 5.065013 16 H 4.889222 4.326718 3.024714 2.176041 3.156907 17 H 4.819890 4.530495 3.351540 2.176985 2.765095 18 H 4.425694 3.156907 2.176041 3.024714 4.326718 19 H 4.108412 2.765094 2.176985 3.351540 4.530495 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814456 5.353965 4.599506 2.831291 4.706007 12 C 4.267569 4.706007 2.831291 4.599506 5.353965 13 S 4.733123 5.730814 4.332873 4.332873 5.730814 14 O 4.770153 5.666444 4.522901 4.522900 5.666444 15 O 6.087275 7.085676 5.475831 5.475831 7.085676 16 H 4.425694 5.971484 5.138226 3.302984 5.288963 17 H 4.108412 5.884048 5.456878 2.643094 4.828562 18 H 4.889222 5.288963 3.302983 5.138226 5.971484 19 H 4.819890 4.828562 2.643094 5.456877 5.884048 11 12 13 14 15 11 C 0.000000 12 C 2.625829 0.000000 13 S 1.789195 1.789195 0.000000 14 O 2.639476 2.639476 1.445444 0.000000 15 O 2.678652 2.678652 1.442872 2.486908 0.000000 16 H 1.105600 3.058070 2.446615 3.584497 2.848832 17 H 1.104933 3.630569 2.453049 2.879922 3.210445 18 H 3.058070 1.105600 2.446615 3.584497 2.848831 19 H 3.630569 1.104933 2.453049 2.879922 3.210445 16 17 18 19 16 H 0.000000 17 H 1.746202 0.000000 18 H 3.095952 4.141340 0.000000 19 H 4.141340 4.554810 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535878 0.7276113 0.6503975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734371079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.910944356410E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001117056 -0.000010868 -0.001859084 2 6 -0.000607097 0.000046738 -0.000109028 3 6 -0.000232423 0.000003212 0.001325817 4 6 -0.000232424 -0.000003211 0.001325815 5 6 -0.000607097 -0.000046738 -0.000109033 6 6 -0.001117056 0.000010868 -0.001859086 7 1 -0.000115140 0.000004900 -0.000280635 8 1 -0.000050131 0.000003951 -0.000008082 9 1 -0.000050131 -0.000003951 -0.000008083 10 1 -0.000115140 -0.000004900 -0.000280636 11 6 -0.000264527 0.000175203 0.001747950 12 6 -0.000264526 -0.000175202 0.001747949 13 16 0.001499593 -0.000000001 0.000183634 14 8 0.003995199 -0.000000007 0.000388250 15 8 -0.000554350 0.000000006 -0.002995206 16 1 -0.000054618 0.000111358 0.000170201 17 1 -0.000029229 -0.000035726 0.000224528 18 1 -0.000054618 -0.000111358 0.000170201 19 1 -0.000029228 0.000035727 0.000224528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995199 RMS 0.000919245 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 = 0.003627832 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27852 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018118 -0.697313 0.219343 2 6 0 -1.856846 -1.413708 -0.112599 3 6 0 -0.693107 -0.712749 -0.404428 4 6 0 -0.693107 0.712748 -0.404428 5 6 0 -1.856846 1.413707 -0.112600 6 6 0 -3.018118 0.697312 0.219343 7 1 0 -3.922357 -1.241264 0.490527 8 1 0 -1.863713 -2.501791 -0.108108 9 1 0 -1.863714 2.501790 -0.108110 10 1 0 -3.922358 1.241262 0.490526 11 6 0 0.668226 1.313871 -0.545725 12 6 0 0.668227 -1.313872 -0.545723 13 16 0 1.671723 0.000000 0.137387 14 8 0 1.528312 0.000001 1.575656 15 8 0 2.998255 0.000000 -0.430623 16 1 0 0.921084 1.555590 -1.594665 17 1 0 0.769911 2.275531 -0.010895 18 1 0 0.921085 -1.555591 -1.594664 19 1 0 0.769912 -2.275530 -0.010893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789810 2.441570 1.425496 0.000000 5 C 2.432108 2.827416 2.441570 1.389531 0.000000 6 C 1.394625 2.432108 2.789810 2.407281 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915507 9 H 3.416744 3.915507 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 C 4.268410 3.742095 2.445482 1.494839 2.563894 12 C 3.815050 2.563894 1.494839 2.445482 3.742095 13 S 4.742107 3.809444 2.528636 2.528636 3.809444 14 O 4.795399 4.038325 3.059975 3.059974 4.038325 15 O 6.091424 5.066726 3.759635 3.759635 5.066726 16 H 4.887076 4.327834 3.027811 2.175468 3.151752 17 H 4.820786 4.529976 3.350388 2.176599 2.766394 18 H 4.420925 3.151752 2.175468 3.027811 4.327834 19 H 4.110103 2.766394 2.176599 3.350388 4.529975 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313564 5.003582 0.000000 10 H 1.089528 2.482526 4.313564 2.487028 0.000000 11 C 3.815050 5.354997 4.600164 2.830792 4.706649 12 C 4.268410 4.706649 2.830792 4.600164 5.354997 13 S 4.742107 5.741009 4.338035 4.338034 5.741009 14 O 4.795399 5.694562 4.538707 4.538706 5.694562 15 O 6.091424 7.091130 5.477382 5.477382 7.091130 16 H 4.420925 5.969032 5.140748 3.295488 5.282589 17 H 4.110103 5.885291 5.456027 2.645114 4.830996 18 H 4.887076 5.282589 3.295488 5.140748 5.969032 19 H 4.820786 4.830996 2.645114 5.456027 5.885291 11 12 13 14 15 11 C 0.000000 12 C 2.627743 0.000000 13 S 1.788828 1.788828 0.000000 14 O 2.639366 2.639366 1.445401 0.000000 15 O 2.677413 2.677413 1.443025 2.487144 0.000000 16 H 1.105731 3.065620 2.446083 3.583227 2.844204 17 H 1.105066 3.630453 2.452201 2.875822 3.212433 18 H 3.065620 1.105731 2.446083 3.583227 2.844203 19 H 3.630453 1.105066 2.452201 2.875822 3.212433 16 17 18 19 16 H 0.000000 17 H 1.746280 0.000000 18 H 3.111181 4.148334 0.000000 19 H 4.148334 4.551061 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571056 0.7256262 0.6484367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7651773319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915584696382E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057892 -0.000011115 -0.001800364 2 6 -0.000584377 0.000045845 -0.000119643 3 6 -0.000230025 0.000003455 0.001273924 4 6 -0.000230025 -0.000003455 0.001273924 5 6 -0.000584378 -0.000045845 -0.000119648 6 6 -0.001057894 0.000011114 -0.001800368 7 1 -0.000108039 0.000004763 -0.000270727 8 1 -0.000048361 0.000003871 -0.000009635 9 1 -0.000048361 -0.000003871 -0.000009636 10 1 -0.000108039 -0.000004763 -0.000270727 11 6 -0.000258716 0.000169791 0.001713433 12 6 -0.000258716 -0.000169790 0.001713432 13 16 0.001428177 -0.000000001 0.000198042 14 8 0.003902347 -0.000000006 0.000357718 15 8 -0.000593536 0.000000005 -0.002906841 16 1 -0.000051852 0.000109109 0.000168356 17 1 -0.000029231 -0.000036363 0.000220202 18 1 -0.000051852 -0.000109109 0.000168356 19 1 -0.000029231 0.000036363 0.000220202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902347 RMS 0.000892966 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 = 0.003717006 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52282 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024193 -0.697312 0.209011 2 6 0 -1.860145 -1.413566 -0.113340 3 6 0 -0.694321 -0.712670 -0.397153 4 6 0 -0.694321 0.712669 -0.397153 5 6 0 -1.860146 1.413565 -0.113341 6 6 0 -3.024193 0.697311 0.209011 7 1 0 -3.930715 -1.241310 0.472349 8 1 0 -1.866993 -2.501659 -0.108827 9 1 0 -1.866994 2.501658 -0.108829 10 1 0 -3.930716 1.241309 0.472349 11 6 0 0.666689 1.314827 -0.535810 12 6 0 0.666689 -1.314827 -0.535808 13 16 0 1.674714 0.000000 0.137796 14 8 0 1.545178 0.000001 1.577341 15 8 0 2.995754 0.000000 -0.443249 16 1 0 0.917700 1.563289 -1.583758 17 1 0 0.767894 2.273574 0.004583 18 1 0 0.917701 -1.563290 -1.583756 19 1 0 0.767895 -2.273574 0.004586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789944 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915232 9 H 3.416656 3.915232 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269200 3.742659 2.445877 1.494713 2.563810 12 C 3.815586 2.563810 1.494713 2.445877 3.742659 13 S 4.750899 3.815294 2.531086 2.531086 3.815294 14 O 4.820553 4.056206 3.069509 3.069508 4.056205 15 O 6.095199 5.068211 3.758547 3.758547 5.068211 16 H 4.884963 4.328998 3.030946 2.174902 3.146581 17 H 4.821605 4.529403 3.349196 2.176210 2.767691 18 H 4.416160 3.146581 2.174902 3.030946 4.328998 19 H 4.111730 2.767691 2.176210 3.349196 4.529403 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003317 0.000000 10 H 1.089524 2.482619 4.313528 2.487005 0.000000 11 C 3.815586 5.355963 4.600806 2.830270 4.707219 12 C 4.269200 4.707219 2.830270 4.600806 5.355963 13 S 4.750899 5.750966 4.343133 4.343133 5.750966 14 O 4.820553 5.722523 4.554600 4.554599 5.722523 15 O 6.095199 7.096136 5.478726 5.478726 7.096136 16 H 4.416160 5.966614 5.143320 3.287928 5.276209 17 H 4.111730 5.886437 5.455120 2.647171 4.833354 18 H 4.884963 5.276209 3.287928 5.143320 5.966614 19 H 4.821605 4.833353 2.647171 5.455120 5.886437 11 12 13 14 15 11 C 0.000000 12 C 2.629654 0.000000 13 S 1.788471 1.788471 0.000000 14 O 2.639302 2.639303 1.445361 0.000000 15 O 2.676169 2.676169 1.443177 2.487359 0.000000 16 H 1.105864 3.073232 2.445545 3.581919 2.839531 17 H 1.105198 3.630274 2.451368 2.871737 3.214506 18 H 3.073232 1.105864 2.445545 3.581919 2.839531 19 H 3.630274 1.105198 2.451368 2.871737 3.214506 16 17 18 19 16 H 0.000000 17 H 1.746360 0.000000 18 H 3.126579 4.155333 0.000000 19 H 4.155333 4.547148 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604860 0.7236784 0.6465192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585131014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.920091653883E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001111 -0.000011332 -0.001743791 2 6 -0.000561268 0.000044961 -0.000127775 3 6 -0.000226559 0.000003558 0.001225143 4 6 -0.000226560 -0.000003558 0.001225141 5 6 -0.000561269 -0.000044961 -0.000127780 6 6 -0.001001111 0.000011332 -0.001743793 7 1 -0.000101274 0.000004648 -0.000261317 8 1 -0.000046513 0.000003794 -0.000010826 9 1 -0.000046513 -0.000003794 -0.000010827 10 1 -0.000101274 -0.000004648 -0.000261317 11 6 -0.000252415 0.000165157 0.001679140 12 6 -0.000252414 -0.000165156 0.001679139 13 16 0.001359572 -0.000000001 0.000207635 14 8 0.003804775 -0.000000005 0.000325318 15 8 -0.000629228 0.000000003 -0.002819159 16 1 -0.000049291 0.000107034 0.000166562 17 1 -0.000029129 -0.000037034 0.000215972 18 1 -0.000049291 -0.000107034 0.000166562 19 1 -0.000029128 0.000037034 0.000215972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804775 RMS 0.000866923 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 = 0.003821698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76713 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030116 -0.697312 0.198703 2 6 0 -1.863407 -1.413423 -0.114145 3 6 0 -0.695549 -0.712589 -0.389944 4 6 0 -0.695550 0.712588 -0.389944 5 6 0 -1.863407 1.413422 -0.114146 6 6 0 -3.030116 0.697311 0.198703 7 1 0 -3.938829 -1.241355 0.454268 8 1 0 -1.870238 -2.501526 -0.109642 9 1 0 -1.870239 2.501525 -0.109643 10 1 0 -3.938829 1.241354 0.454268 11 6 0 0.665144 1.315784 -0.525804 12 6 0 0.665144 -1.315785 -0.525803 13 16 0 1.677641 0.000000 0.138235 14 8 0 1.562105 0.000001 1.578934 15 8 0 2.993027 0.000000 -0.455864 16 1 0 0.914396 1.571083 -1.572669 17 1 0 0.765829 2.271532 0.020239 18 1 0 0.914396 -1.571085 -1.572667 19 1 0 0.765830 -2.271532 0.020241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433511 3.914957 9 H 3.416570 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 C 4.269943 3.743208 2.446271 1.494587 2.563702 12 C 3.816067 2.563702 1.494587 2.446271 3.743208 13 S 4.759504 3.821057 2.533532 2.533532 3.821057 14 O 4.845594 4.074115 3.079167 3.079166 4.074115 15 O 6.098603 5.069466 3.757356 3.757356 5.069466 16 H 4.882884 4.330214 3.034126 2.174345 3.141391 17 H 4.822353 4.528778 3.347963 2.175818 2.768988 18 H 4.411396 3.141390 2.174345 3.034126 4.330215 19 H 4.113298 2.768988 2.175818 3.347963 4.528778 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416570 2.486984 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482709 4.313492 2.486984 0.000000 11 C 3.816067 5.356871 4.601436 2.829724 4.707722 12 C 4.269943 4.707722 2.829724 4.601436 5.356871 13 S 4.759504 5.760692 4.348163 4.348163 5.760692 14 O 4.845594 5.750314 4.570548 4.570547 5.750314 15 O 6.098603 7.100699 5.479859 5.479859 7.100699 16 H 4.411396 5.964233 5.145948 3.280298 5.269818 17 H 4.113298 5.887492 5.454155 2.649268 4.835645 18 H 4.882884 5.269818 3.280298 5.145949 5.964233 19 H 4.822353 4.835645 2.649268 5.454155 5.887492 11 12 13 14 15 11 C 0.000000 12 C 2.631569 0.000000 13 S 1.788123 1.788123 0.000000 14 O 2.639270 2.639270 1.445324 0.000000 15 O 2.674924 2.674924 1.443327 2.487557 0.000000 16 H 1.105997 3.080919 2.445002 3.580562 2.834831 17 H 1.105330 3.630033 2.450547 2.867654 3.216666 18 H 3.080919 1.105997 2.445002 3.580562 2.834830 19 H 3.630033 1.105330 2.450547 2.867654 3.216666 16 17 18 19 16 H 0.000000 17 H 1.746441 0.000000 18 H 3.142168 4.162346 0.000000 19 H 4.162346 4.543064 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637384 0.7217695 0.6446447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5535962083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924467250477E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946697 -0.000011430 -0.001689046 2 6 -0.000537968 0.000044082 -0.000133903 3 6 -0.000222393 0.000003463 0.001178964 4 6 -0.000222393 -0.000003462 0.001178964 5 6 -0.000537968 -0.000044082 -0.000133906 6 6 -0.000946698 0.000011429 -0.001689049 7 1 -0.000094823 0.000004551 -0.000252325 8 1 -0.000044623 0.000003719 -0.000011721 9 1 -0.000044623 -0.000003719 -0.000011721 10 1 -0.000094823 -0.000004551 -0.000252326 11 6 -0.000245776 0.000160941 0.001644763 12 6 -0.000245776 -0.000160939 0.001644762 13 16 0.001293652 -0.000000001 0.000213655 14 8 0.003704181 -0.000000004 0.000291944 15 8 -0.000661580 0.000000003 -0.002732056 16 1 -0.000046911 0.000105023 0.000164758 17 1 -0.000028934 -0.000037715 0.000211743 18 1 -0.000046911 -0.000105023 0.000164758 19 1 -0.000028934 0.000037715 0.000211743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704181 RMS 0.000841164 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 = 0.003940026 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01143 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035889 -0.697315 0.188415 2 6 0 -1.866625 -1.413280 -0.115006 3 6 0 -0.696788 -0.712506 -0.382793 4 6 0 -0.696789 0.712506 -0.382794 5 6 0 -1.866626 1.413279 -0.115007 6 6 0 -3.035889 0.697314 0.188415 7 1 0 -3.946705 -1.241400 0.436271 8 1 0 -1.873444 -2.501394 -0.110538 9 1 0 -1.873445 2.501393 -0.110540 10 1 0 -3.946706 1.241399 0.436270 11 6 0 0.663593 1.316745 -0.515708 12 6 0 0.663594 -1.316745 -0.515707 13 16 0 1.680505 0.000000 0.138697 14 8 0 1.579077 0.000001 1.580424 15 8 0 2.990077 0.000000 -0.468463 16 1 0 0.911163 1.578979 -1.561397 17 1 0 0.763722 2.269402 0.036075 18 1 0 0.911164 -1.578980 -1.561396 19 1 0 0.763723 -2.269401 0.036078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 1.089517 2.158745 3.393015 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914681 9 H 3.416486 3.914681 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393015 2.158745 11 C 4.270643 3.743742 2.446664 1.494460 2.563569 12 C 3.816498 2.563569 1.494460 2.446664 3.743742 13 S 4.767923 3.826730 2.535969 2.535969 3.826729 14 O 4.870508 4.092030 3.088924 3.088924 4.092030 15 O 6.101640 5.070488 3.756060 3.756060 5.070488 16 H 4.880838 4.331486 3.037354 2.173797 3.136178 17 H 4.823034 4.528101 3.346688 2.175424 2.770289 18 H 4.406632 3.136178 2.173797 3.037355 4.331486 19 H 4.114816 2.770289 2.175424 3.346687 4.528101 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002786 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816498 5.357725 4.602054 2.829154 4.708163 12 C 4.270643 4.708163 2.829154 4.602054 5.357725 13 S 4.767923 5.770192 4.353119 4.353118 5.770192 14 O 4.870508 5.777926 4.586527 4.586526 5.777926 15 O 6.101640 7.104827 5.480777 5.480777 7.104827 16 H 4.406632 5.961888 5.148638 3.272595 5.263414 17 H 4.114817 5.888464 5.453130 2.651408 4.837879 18 H 4.880838 5.263414 3.272595 5.148638 5.961888 19 H 4.823034 4.837879 2.651408 5.453130 5.888464 11 12 13 14 15 11 C 0.000000 12 C 2.633490 0.000000 13 S 1.787784 1.787784 0.000000 14 O 2.639260 2.639260 1.445290 0.000000 15 O 2.673682 2.673682 1.443476 2.487742 0.000000 16 H 1.106130 3.088685 2.444459 3.579151 2.830117 17 H 1.105462 3.629730 2.449735 2.863563 3.218913 18 H 3.088685 1.106130 2.444459 3.579151 2.830117 19 H 3.629730 1.105462 2.449735 2.863564 3.218913 16 17 18 19 16 H 0.000000 17 H 1.746523 0.000000 18 H 3.157959 4.169376 0.000000 19 H 4.169376 4.538803 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668705 0.7199004 0.6428130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505303764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.928713461075E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894483 -0.000011554 -0.001635897 2 6 -0.000514842 0.000043211 -0.000138370 3 6 -0.000217663 0.000003331 0.001134977 4 6 -0.000217663 -0.000003330 0.001134975 5 6 -0.000514842 -0.000043211 -0.000138374 6 6 -0.000894484 0.000011553 -0.001635898 7 1 -0.000088669 0.000004467 -0.000243695 8 1 -0.000042719 0.000003646 -0.000012380 9 1 -0.000042719 -0.000003646 -0.000012381 10 1 -0.000088668 -0.000004468 -0.000243695 11 6 -0.000238918 0.000156917 0.001610142 12 6 -0.000238918 -0.000156915 0.001610141 13 16 0.001230296 0.000000000 0.000216983 14 8 0.003601754 -0.000000004 0.000258243 15 8 -0.000690762 0.000000002 -0.002645524 16 1 -0.000044688 0.000103012 0.000162913 17 1 -0.000028662 -0.000038392 0.000207463 18 1 -0.000044688 -0.000103011 0.000162913 19 1 -0.000028662 0.000038393 0.000207463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601754 RMS 0.000815723 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 = 0.004071837 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25574 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041514 -0.697319 0.178143 2 6 0 -1.869798 -1.413138 -0.115917 3 6 0 -0.698036 -0.712422 -0.375695 4 6 0 -0.698036 0.712422 -0.375696 5 6 0 -1.869798 1.413137 -0.115918 6 6 0 -3.041514 0.697318 0.178143 7 1 0 -3.954351 -1.241444 0.418346 8 1 0 -1.876605 -2.501261 -0.111504 9 1 0 -1.876606 2.501260 -0.111506 10 1 0 -3.954351 1.241443 0.418345 11 6 0 0.662038 1.317709 -0.505522 12 6 0 0.662039 -1.317709 -0.505521 13 16 0 1.683307 0.000000 0.139179 14 8 0 1.596082 0.000001 1.581805 15 8 0 2.986907 0.000000 -0.481042 16 1 0 0.908000 1.586976 -1.549943 17 1 0 0.761576 2.267180 0.052092 18 1 0 0.908000 -1.586978 -1.549941 19 1 0 0.761577 -2.267180 0.052095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408082 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408082 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914406 9 H 3.416404 3.914406 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 C 4.271304 3.744264 2.447057 1.494333 2.563415 12 C 3.816882 2.563415 1.494332 2.447057 3.744264 13 S 4.776160 3.832308 2.538392 2.538392 3.832308 14 O 4.895285 4.109932 3.098762 3.098762 4.109932 15 O 6.104313 5.071277 3.754656 3.754656 5.071277 16 H 4.878826 4.332814 3.040632 2.173259 3.130944 17 H 4.823654 4.527372 3.345370 2.175027 2.771597 18 H 4.401867 3.130944 2.173259 3.040632 4.332814 19 H 4.116291 2.771597 2.175027 3.345370 4.527372 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816882 5.358530 4.602661 2.828561 4.708545 12 C 4.271304 4.708545 2.828561 4.602661 5.358530 13 S 4.776160 5.779472 4.357995 4.357995 5.779472 14 O 4.895285 5.805353 4.602517 4.602516 5.805352 15 O 6.104313 7.108525 5.481479 5.481479 7.108525 16 H 4.401867 5.959578 5.151390 3.264819 5.256996 17 H 4.116291 5.889359 5.452045 2.653594 4.840066 18 H 4.878827 5.256996 3.264819 5.151390 5.959579 19 H 4.823654 4.840066 2.653594 5.452045 5.889359 11 12 13 14 15 11 C 0.000000 12 C 2.635417 0.000000 13 S 1.787452 1.787452 0.000000 14 O 2.639265 2.639265 1.445260 0.000000 15 O 2.672446 2.672446 1.443623 2.487917 0.000000 16 H 1.106263 3.096532 2.443917 3.577680 2.825402 17 H 1.105594 3.629362 2.448934 2.859462 3.221247 18 H 3.096532 1.106263 2.443916 3.577680 2.825402 19 H 3.629362 1.105594 2.448934 2.859462 3.221247 16 17 18 19 16 H 0.000000 17 H 1.746607 0.000000 18 H 3.173954 4.176420 0.000000 19 H 4.176420 4.534360 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698885 0.7180714 0.6410235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493872503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.932832235708E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844398 -0.000011677 -0.001584136 2 6 -0.000491995 0.000042347 -0.000141500 3 6 -0.000212545 0.000003143 0.001092864 4 6 -0.000212545 -0.000003142 0.001092865 5 6 -0.000491996 -0.000042347 -0.000141503 6 6 -0.000844399 0.000011676 -0.001584139 7 1 -0.000082793 0.000004395 -0.000235373 8 1 -0.000040820 0.000003575 -0.000012850 9 1 -0.000040820 -0.000003575 -0.000012850 10 1 -0.000082793 -0.000004395 -0.000235373 11 6 -0.000231923 0.000152959 0.001575217 12 6 -0.000231923 -0.000152958 0.001575216 13 16 0.001169387 0.000000000 0.000218275 14 8 0.003498341 -0.000000003 0.000224684 15 8 -0.000716933 0.000000001 -0.002559623 16 1 -0.000042602 0.000100962 0.000161010 17 1 -0.000028322 -0.000039055 0.000203104 18 1 -0.000042601 -0.000100962 0.000161010 19 1 -0.000028322 0.000039055 0.000203104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498341 RMS 0.000790625 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 = 0.004216177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50004 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046993 -0.697325 0.167885 2 6 0 -1.872922 -1.412996 -0.116872 3 6 0 -0.699289 -0.712337 -0.368645 4 6 0 -0.699289 0.712337 -0.368646 5 6 0 -1.872923 1.412995 -0.116873 6 6 0 -3.046993 0.697323 0.167884 7 1 0 -3.961770 -1.241487 0.400486 8 1 0 -1.879718 -2.501129 -0.112532 9 1 0 -1.879719 2.501128 -0.112533 10 1 0 -3.961770 1.241486 0.400485 11 6 0 0.660481 1.318676 -0.495247 12 6 0 0.660482 -1.318676 -0.495246 13 16 0 1.686048 0.000000 0.139677 14 8 0 1.613110 0.000001 1.583069 15 8 0 2.983517 0.000000 -0.493598 16 1 0 0.904900 1.595077 -1.538307 17 1 0 0.759394 2.264865 0.068287 18 1 0 0.904901 -1.595078 -1.538305 19 1 0 0.759395 -2.264865 0.068290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393426 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432983 3.914132 9 H 3.416323 3.914132 3.432983 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393426 2.158786 11 C 4.271927 3.744774 2.447451 1.494205 2.563239 12 C 3.817222 2.563239 1.494205 2.447451 3.744774 13 S 4.784217 3.837791 2.540796 2.540796 3.837791 14 O 4.919915 4.127806 3.108666 3.108666 4.127805 15 O 6.106625 5.071832 3.753145 3.753145 5.071832 16 H 4.876848 4.334198 3.043959 2.172730 3.125688 17 H 4.824217 4.526592 3.344010 2.174629 2.772915 18 H 4.397102 3.125688 2.172731 3.043959 4.334198 19 H 4.117728 2.772915 2.174629 3.344010 4.526592 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 C 3.817222 5.359288 4.603259 2.827946 4.708874 12 C 4.271927 4.708874 2.827946 4.603259 5.359288 13 S 4.784217 5.788537 4.362791 4.362791 5.788536 14 O 4.919915 5.832588 4.618502 4.618502 5.832587 15 O 6.106625 7.111799 5.481963 5.481963 7.111799 16 H 4.397102 5.957305 5.154205 3.256971 5.250563 17 H 4.117729 5.890182 5.450900 2.655830 4.842215 18 H 4.876848 5.250563 3.256971 5.154206 5.957305 19 H 4.824217 4.842215 2.655830 5.450900 5.890182 11 12 13 14 15 11 C 0.000000 12 C 2.637352 0.000000 13 S 1.787126 1.787126 0.000000 14 O 2.639281 2.639281 1.445234 0.000000 15 O 2.671218 2.671218 1.443767 2.488083 0.000000 16 H 1.106396 3.104460 2.443376 3.576145 2.820698 17 H 1.105726 3.628929 2.448142 2.855347 3.223671 18 H 3.104460 1.106396 2.443376 3.576145 2.820698 19 H 3.628929 1.105726 2.448142 2.855347 3.223671 16 17 18 19 16 H 0.000000 17 H 1.746692 0.000000 18 H 3.190155 4.183476 0.000000 19 H 4.183476 4.529730 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727977 0.7162828 0.6392759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502156468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.936825511918E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796336 -0.000011804 -0.001533620 2 6 -0.000469558 0.000041492 -0.000143533 3 6 -0.000207135 0.000002937 0.001052377 4 6 -0.000207135 -0.000002936 0.001052375 5 6 -0.000469559 -0.000041491 -0.000143536 6 6 -0.000796336 0.000011803 -0.001533620 7 1 -0.000077181 0.000004332 -0.000227320 8 1 -0.000038939 0.000003504 -0.000013168 9 1 -0.000038939 -0.000003504 -0.000013168 10 1 -0.000077181 -0.000004332 -0.000227320 11 6 -0.000224849 0.000149000 0.001539979 12 6 -0.000224849 -0.000148998 0.001539978 13 16 0.001110813 0.000000000 0.000218020 14 8 0.003394555 -0.000000003 0.000191608 15 8 -0.000740248 0.000000001 -0.002474441 16 1 -0.000040635 0.000098853 0.000159039 17 1 -0.000027926 -0.000039694 0.000198656 18 1 -0.000040636 -0.000098852 0.000159039 19 1 -0.000027925 0.000039694 0.000198655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394555 RMS 0.000765888 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 = 0.004372586 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74435 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052327 -0.697332 0.157638 2 6 0 -1.875996 -1.412854 -0.117868 3 6 0 -0.700546 -0.712251 -0.361639 4 6 0 -0.700546 0.712251 -0.361640 5 6 0 -1.875996 1.412853 -0.117869 6 6 0 -3.052327 0.697330 0.157638 7 1 0 -3.968967 -1.241530 0.382684 8 1 0 -1.882780 -2.500998 -0.113612 9 1 0 -1.882781 2.500997 -0.113614 10 1 0 -3.968967 1.241528 0.382683 11 6 0 0.658922 1.319646 -0.484885 12 6 0 0.658922 -1.319646 -0.484883 13 16 0 1.688728 0.000000 0.140188 14 8 0 1.630155 0.000001 1.584211 15 8 0 2.979910 0.000000 -0.506126 16 1 0 0.901861 1.603277 -1.526488 17 1 0 0.757179 2.262454 0.084657 18 1 0 0.901862 -1.603279 -1.526486 19 1 0 0.757180 -2.262454 0.084660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 1.089507 2.158803 3.393630 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913859 9 H 3.416243 3.913859 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393630 2.158803 11 C 4.272517 3.745272 2.447846 1.494078 2.563044 12 C 3.817522 2.563044 1.494078 2.447846 3.745272 13 S 4.792095 3.843177 2.543180 2.543180 3.843177 14 O 4.944393 4.145640 3.118622 3.118622 4.145639 15 O 6.108579 5.072152 3.751524 3.751524 5.072152 16 H 4.874903 4.335637 3.047335 2.172212 3.120410 17 H 4.824727 4.525762 3.342606 2.174230 2.774248 18 H 4.392336 3.120410 2.172212 3.047335 4.335637 19 H 4.119135 2.774248 2.174230 3.342606 4.525762 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360004 4.603847 2.827310 4.709154 12 C 4.272517 4.709154 2.827310 4.603847 5.360004 13 S 4.792095 5.797388 4.367502 4.367502 5.797388 14 O 4.944392 5.859627 4.634470 4.634470 5.859627 15 O 6.108579 7.114652 5.482227 5.482227 7.114652 16 H 4.392336 5.955067 5.157084 3.249052 5.244117 17 H 4.119135 5.890940 5.449694 2.658120 4.844333 18 H 4.874903 5.244117 3.249052 5.157084 5.955067 19 H 4.824727 4.844333 2.658120 5.449694 5.890940 11 12 13 14 15 11 C 0.000000 12 C 2.639293 0.000000 13 S 1.786808 1.786808 0.000000 14 O 2.639302 2.639302 1.445211 0.000000 15 O 2.670001 2.670001 1.443909 2.488242 0.000000 16 H 1.106528 3.112466 2.442840 3.574543 2.816012 17 H 1.105857 3.628426 2.447359 2.851218 3.226183 18 H 3.112466 1.106528 2.442840 3.574543 2.816012 19 H 3.628426 1.105857 2.447359 2.851218 3.226183 16 17 18 19 16 H 0.000000 17 H 1.746779 0.000000 18 H 3.206556 4.190538 0.000000 19 H 4.190538 4.524908 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756026 0.7145346 0.6375697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530494012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.940695222434E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750283 -0.000011813 -0.001484197 2 6 -0.000447454 0.000040643 -0.000144709 3 6 -0.000201581 0.000002589 0.001013335 4 6 -0.000201581 -0.000002588 0.001013336 5 6 -0.000447454 -0.000040643 -0.000144711 6 6 -0.000750284 0.000011812 -0.001484200 7 1 -0.000071819 0.000004275 -0.000219505 8 1 -0.000037087 0.000003435 -0.000013365 9 1 -0.000037087 -0.000003435 -0.000013365 10 1 -0.000071819 -0.000004275 -0.000219506 11 6 -0.000217736 0.000144984 0.001504449 12 6 -0.000217736 -0.000144982 0.001504447 13 16 0.001054470 0.000000000 0.000216568 14 8 0.003290831 -0.000000002 0.000159250 15 8 -0.000760864 0.000000000 -0.002390067 16 1 -0.000038775 0.000096681 0.000157003 17 1 -0.000027483 -0.000040308 0.000194118 18 1 -0.000038775 -0.000096681 0.000157003 19 1 -0.000027483 0.000040308 0.000194118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290831 RMS 0.000741526 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 = 0.004541310 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98865 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057517 -0.697340 0.147402 2 6 0 -1.879017 -1.412714 -0.118901 3 6 0 -0.701805 -0.712165 -0.354675 4 6 0 -0.701805 0.712164 -0.354675 5 6 0 -1.879017 1.412713 -0.118903 6 6 0 -3.057517 0.697339 0.147401 7 1 0 -3.975945 -1.241571 0.364935 8 1 0 -1.885788 -2.500867 -0.114740 9 1 0 -1.885789 2.500866 -0.114742 10 1 0 -3.975946 1.241570 0.364934 11 6 0 0.657361 1.320619 -0.474437 12 6 0 0.657362 -1.320619 -0.474436 13 16 0 1.691349 0.000000 0.140711 14 8 0 1.647210 0.000001 1.585228 15 8 0 2.976087 0.000000 -0.518623 16 1 0 0.898880 1.611576 -1.514488 17 1 0 0.754934 2.259945 0.101199 18 1 0 0.898881 -1.611577 -1.514486 19 1 0 0.754935 -2.259944 0.101202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390031 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825426 2.440599 1.390031 0.000000 6 C 1.394679 2.431481 2.790727 2.408667 1.404115 7 H 1.089504 2.158819 3.393833 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432631 3.913588 9 H 3.416165 3.913588 3.432631 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393833 2.158819 11 C 4.273074 3.745761 2.448241 1.493952 2.562831 12 C 3.817785 2.562831 1.493952 2.448241 3.745761 13 S 4.799797 3.848463 2.545539 2.545539 3.848463 14 O 4.968710 4.163423 3.128622 3.128622 4.163423 15 O 6.110176 5.072235 3.749793 3.749793 5.072235 16 H 4.872992 4.337130 3.050759 2.171704 3.115111 17 H 4.825189 4.524882 3.341159 2.173830 2.775598 18 H 4.387572 3.115111 2.171704 3.050759 4.337131 19 H 4.120516 2.775598 2.173830 3.341159 4.524882 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817785 5.360680 4.604426 2.826655 4.709387 12 C 4.273074 4.709387 2.826655 4.604426 5.360680 13 S 4.799797 5.806031 4.372128 4.372128 5.806031 14 O 4.968710 5.886467 4.650410 4.650409 5.886467 15 O 6.110176 7.117087 5.482271 5.482271 7.117087 16 H 4.387572 5.952865 5.160025 3.241066 5.237658 17 H 4.120516 5.891637 5.448428 2.660468 4.846428 18 H 4.872992 5.237658 3.241066 5.160025 5.952865 19 H 4.825189 4.846428 2.660469 5.448428 5.891637 11 12 13 14 15 11 C 0.000000 12 C 2.641237 0.000000 13 S 1.786496 1.786496 0.000000 14 O 2.639328 2.639328 1.445191 0.000000 15 O 2.668797 2.668797 1.444048 2.488394 0.000000 16 H 1.106659 3.120546 2.442307 3.572871 2.811355 17 H 1.105989 3.627852 2.446586 2.847076 3.228785 18 H 3.120546 1.106659 2.442307 3.572872 2.811354 19 H 3.627852 1.105989 2.446586 2.847076 3.228785 16 17 18 19 16 H 0.000000 17 H 1.746868 0.000000 18 H 3.223153 4.197600 0.000000 19 H 4.197600 4.519889 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783069 0.7128268 0.6359045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579124302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.944443299780E-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=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706086 -0.000011844 -0.001435806 2 6 -0.000425882 0.000039802 -0.000145149 3 6 -0.000195866 0.000002243 0.000975569 4 6 -0.000195866 -0.000002242 0.000975566 5 6 -0.000425883 -0.000039802 -0.000145152 6 6 -0.000706086 0.000011843 -0.001435806 7 1 -0.000066695 0.000004224 -0.000211902 8 1 -0.000035270 0.000003368 -0.000013464 9 1 -0.000035270 -0.000003368 -0.000013465 10 1 -0.000066695 -0.000004224 -0.000211902 11 6 -0.000210616 0.000140907 0.001468673 12 6 -0.000210616 -0.000140905 0.001468672 13 16 0.001000272 -0.000000001 0.000214184 14 8 0.003187499 -0.000000002 0.000127793 15 8 -0.000778920 0.000000000 -0.002306596 16 1 -0.000037008 0.000094439 0.000154901 17 1 -0.000027002 -0.000040892 0.000189492 18 1 -0.000037008 -0.000094439 0.000154900 19 1 -0.000027001 0.000040892 0.000189491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187499 RMS 0.000717549 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 = 0.004722883 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23296 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062565 -0.697349 0.137175 2 6 0 -1.881984 -1.412574 -0.119969 3 6 0 -0.703066 -0.712078 -0.347749 4 6 0 -0.703066 0.712077 -0.347750 5 6 0 -1.881984 1.412573 -0.119970 6 6 0 -3.062565 0.697348 0.137174 7 1 0 -3.982709 -1.241612 0.347236 8 1 0 -1.888741 -2.500737 -0.115911 9 1 0 -1.888742 2.500736 -0.115912 10 1 0 -3.982710 1.241610 0.347235 11 6 0 0.655800 1.321592 -0.463905 12 6 0 0.655801 -1.321592 -0.463903 13 16 0 1.693909 0.000000 0.141243 14 8 0 1.664269 0.000001 1.586115 15 8 0 2.972050 0.000000 -0.531086 16 1 0 0.895955 1.619970 -1.502307 17 1 0 0.752660 2.257334 0.117908 18 1 0 0.895956 -1.619971 -1.502305 19 1 0 0.752661 -2.257334 0.117911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408860 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913318 9 H 3.416089 3.913318 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 C 4.273600 3.746239 2.448637 1.493827 2.562600 12 C 3.818012 2.562600 1.493827 2.448637 3.746239 13 S 4.807323 3.853649 2.547873 2.547873 3.853649 14 O 4.992863 4.181148 3.138656 3.138656 4.181148 15 O 6.111419 5.072083 3.747951 3.747951 5.072083 16 H 4.871114 4.338678 3.054229 2.171207 3.109794 17 H 4.825606 4.523954 3.339668 2.173429 2.776970 18 H 4.382808 3.109793 2.171207 3.054230 4.338678 19 H 4.121877 2.776970 2.173429 3.339668 4.523954 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361318 4.604996 2.825982 4.709577 12 C 4.273600 4.709577 2.825982 4.604996 5.361318 13 S 4.807323 5.814467 4.376665 4.376665 5.814467 14 O 4.992863 5.913103 4.666312 4.666311 5.913103 15 O 6.111419 7.119109 5.482093 5.482093 7.119109 16 H 4.382808 5.950699 5.163028 3.233014 5.231188 17 H 4.121877 5.892278 5.447101 2.662879 4.848506 18 H 4.871114 5.231188 3.233013 5.163028 5.950699 19 H 4.825605 4.848506 2.662879 5.447101 5.892278 11 12 13 14 15 11 C 0.000000 12 C 2.643184 0.000000 13 S 1.786191 1.786191 0.000000 14 O 2.639355 2.639355 1.445176 0.000000 15 O 2.667607 2.667607 1.444185 2.488539 0.000000 16 H 1.106789 3.128697 2.441780 3.571128 2.806731 17 H 1.106120 3.627203 2.445823 2.842923 3.231476 18 H 3.128697 1.106789 2.441780 3.571128 2.806731 19 H 3.627203 1.106120 2.445823 2.842923 3.231476 16 17 18 19 16 H 0.000000 17 H 1.746958 0.000000 18 H 3.239941 4.204655 0.000000 19 H 4.204655 4.514668 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809139 0.7111592 0.6342800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648227859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948071678863E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663711 -0.000011822 -0.001388352 2 6 -0.000404795 0.000038968 -0.000145004 3 6 -0.000190071 0.000001841 0.000938962 4 6 -0.000190071 -0.000001840 0.000938964 5 6 -0.000404796 -0.000038968 -0.000145006 6 6 -0.000663712 0.000011821 -0.001388357 7 1 -0.000061801 0.000004177 -0.000204493 8 1 -0.000033495 0.000003300 -0.000013486 9 1 -0.000033495 -0.000003300 -0.000013486 10 1 -0.000061801 -0.000004177 -0.000204494 11 6 -0.000203512 0.000136767 0.001432686 12 6 -0.000203512 -0.000136765 0.001432685 13 16 0.000948116 0.000000000 0.000211109 14 8 0.003084802 -0.000000002 0.000097378 15 8 -0.000794510 0.000000000 -0.002224141 16 1 -0.000035330 0.000092134 0.000152733 17 1 -0.000026488 -0.000041444 0.000184785 18 1 -0.000035330 -0.000092134 0.000152733 19 1 -0.000026488 0.000041444 0.000184785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084802 RMS 0.000693964 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 = 0.004916399 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47726 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067471 -0.697360 0.126957 2 6 0 -1.884896 -1.412435 -0.121068 3 6 0 -0.704326 -0.711991 -0.340860 4 6 0 -0.704326 0.711990 -0.340861 5 6 0 -1.884896 1.412434 -0.121069 6 6 0 -3.067471 0.697359 0.126956 7 1 0 -3.989260 -1.241652 0.329583 8 1 0 -1.891637 -2.500608 -0.117119 9 1 0 -1.891638 2.500607 -0.117121 10 1 0 -3.989261 1.241650 0.329582 11 6 0 0.654240 1.322566 -0.453290 12 6 0 0.654240 -1.322566 -0.453289 13 16 0 1.696410 0.000000 0.141784 14 8 0 1.681328 0.000001 1.586869 15 8 0 2.967798 0.000000 -0.543510 16 1 0 0.893084 1.628456 -1.489945 17 1 0 0.750361 2.254620 0.134781 18 1 0 0.893085 -1.628457 -1.489943 19 1 0 0.750362 -2.254619 0.134783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394235 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394235 2.158843 11 C 4.274098 3.746707 2.449033 1.493702 2.562354 12 C 3.818207 2.562354 1.493702 2.449033 3.746707 13 S 4.814675 3.858732 2.550179 2.550179 3.858732 14 O 5.016846 4.198807 3.148717 3.148717 4.198806 15 O 6.112308 5.071693 3.745997 3.745997 5.071693 16 H 4.869269 4.340278 3.057745 2.170720 3.104458 17 H 4.825980 4.522978 3.338132 2.173029 2.778366 18 H 4.378049 3.104458 2.170720 3.057745 4.340278 19 H 4.123223 2.778366 2.173029 3.338132 4.522978 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313243 5.001215 0.000000 10 H 1.089498 2.483302 4.313243 2.486873 0.000000 11 C 3.818207 5.361921 4.605557 2.825294 4.709727 12 C 4.274098 4.709727 2.825294 4.605557 5.361921 13 S 4.814675 5.822698 4.381114 4.381113 5.822698 14 O 5.016846 5.939532 4.682168 4.682168 5.939532 15 O 6.112308 7.120720 5.481693 5.481693 7.120720 16 H 4.378049 5.948570 5.166091 3.224899 5.224709 17 H 4.123223 5.892866 5.445714 2.665356 4.850574 18 H 4.869270 5.224709 3.224898 5.166091 5.948570 19 H 4.825980 4.850574 2.665356 5.445714 5.892866 11 12 13 14 15 11 C 0.000000 12 C 2.645132 0.000000 13 S 1.785893 1.785893 0.000000 14 O 2.639382 2.639382 1.445163 0.000000 15 O 2.666434 2.666434 1.444319 2.488679 0.000000 16 H 1.106919 3.136915 2.441258 3.569311 2.802150 17 H 1.106251 3.626476 2.445070 2.838761 3.234257 18 H 3.136915 1.106919 2.441258 3.569311 2.802150 19 H 3.626476 1.106251 2.445070 2.838761 3.234257 16 17 18 19 16 H 0.000000 17 H 1.747050 0.000000 18 H 3.256913 4.211696 0.000000 19 H 4.211696 4.509239 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834265 0.7095318 0.6326957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737923023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.951582297947E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623056 -0.000011824 -0.001341812 2 6 -0.000384296 0.000038142 -0.000144356 3 6 -0.000184188 0.000001447 0.000903416 4 6 -0.000184189 -0.000001446 0.000903412 5 6 -0.000384297 -0.000038142 -0.000144359 6 6 -0.000623056 0.000011823 -0.001341810 7 1 -0.000057126 0.000004133 -0.000197259 8 1 -0.000031763 0.000003234 -0.000013442 9 1 -0.000031763 -0.000003234 -0.000013443 10 1 -0.000057125 -0.000004134 -0.000197258 11 6 -0.000196440 0.000132555 0.001396547 12 6 -0.000196440 -0.000132553 0.001396547 13 16 0.000897946 -0.000000001 0.000207460 14 8 0.002982934 -0.000000001 0.000068086 15 8 -0.000807784 0.000000000 -0.002142757 16 1 -0.000033728 0.000089767 0.000150509 17 1 -0.000025949 -0.000041963 0.000180005 18 1 -0.000033729 -0.000089766 0.000150509 19 1 -0.000025949 0.000041963 0.000180004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982934 RMS 0.000670777 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 = 0.005124460 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72156 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072237 -0.697371 0.116747 2 6 0 -1.887751 -1.412297 -0.122198 3 6 0 -0.705585 -0.711903 -0.334007 4 6 0 -0.705586 0.711903 -0.334008 5 6 0 -1.887752 1.412296 -0.122199 6 6 0 -3.072237 0.697370 0.116746 7 1 0 -3.995602 -1.241691 0.311975 8 1 0 -1.894475 -2.500480 -0.118362 9 1 0 -1.894476 2.500479 -0.118364 10 1 0 -3.995602 1.241689 0.311974 11 6 0 0.652680 1.323539 -0.442594 12 6 0 0.652680 -1.323540 -0.442592 13 16 0 1.698852 0.000000 0.142333 14 8 0 1.698381 0.000001 1.587487 15 8 0 2.963333 0.000000 -0.555894 16 1 0 0.890265 1.637031 -1.477402 17 1 0 0.748036 2.251800 0.151813 18 1 0 0.890266 -1.637032 -1.477401 19 1 0 0.748037 -2.251799 0.151816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 1.089495 2.158853 3.394433 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432108 3.912784 9 H 3.415939 3.912784 3.432108 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394433 2.158853 11 C 4.274569 3.747165 2.449429 1.493578 2.562093 12 C 3.818371 2.562093 1.493578 2.449429 3.747165 13 S 4.821853 3.863713 2.552454 2.552454 3.863713 14 O 5.040655 4.216392 3.158798 3.158798 4.216391 15 O 6.112845 5.071065 3.743929 3.743929 5.071065 16 H 4.867460 4.341930 3.061304 2.170243 3.099107 17 H 4.826315 4.521953 3.336551 2.172630 2.779789 18 H 4.373294 3.099106 2.170243 3.061304 4.341930 19 H 4.124556 2.779789 2.172630 3.336551 4.521953 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 C 3.818371 5.362490 4.606110 2.824591 4.709840 12 C 4.274569 4.709840 2.824591 4.606110 5.362490 13 S 4.821853 5.830727 4.385471 4.385471 5.830726 14 O 5.040655 5.965750 4.697972 4.697972 5.965750 15 O 6.112845 7.121921 5.481071 5.481071 7.121921 16 H 4.373294 5.946478 5.169213 3.216724 5.218224 17 H 4.124556 5.893405 5.444265 2.667903 4.852636 18 H 4.867460 5.218224 3.216724 5.169213 5.946478 19 H 4.826315 4.852636 2.667903 5.444265 5.893405 11 12 13 14 15 11 C 0.000000 12 C 2.647079 0.000000 13 S 1.785601 1.785601 0.000000 14 O 2.639408 2.639408 1.445155 0.000000 15 O 2.665279 2.665279 1.444449 2.488812 0.000000 16 H 1.107047 3.145196 2.440742 3.567417 2.797616 17 H 1.106381 3.625667 2.444328 2.834592 3.237127 18 H 3.145196 1.107047 2.440742 3.567417 2.797616 19 H 3.625667 1.106381 2.444328 2.834592 3.237127 16 17 18 19 16 H 0.000000 17 H 1.747144 0.000000 18 H 3.274063 4.218718 0.000000 19 H 4.218718 4.503599 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858472 0.7079445 0.6311514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848315449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.954977099058E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584049 -0.000011865 -0.001296125 2 6 -0.000364424 0.000037325 -0.000143285 3 6 -0.000178234 0.000001093 0.000868846 4 6 -0.000178234 -0.000001092 0.000868851 5 6 -0.000364424 -0.000037325 -0.000143286 6 6 -0.000584050 0.000011863 -0.001296131 7 1 -0.000052662 0.000004092 -0.000190190 8 1 -0.000030079 0.000003168 -0.000013348 9 1 -0.000030079 -0.000003168 -0.000013348 10 1 -0.000052662 -0.000004093 -0.000190191 11 6 -0.000189424 0.000128301 0.001360295 12 6 -0.000189424 -0.000128299 0.001360293 13 16 0.000849700 0.000000000 0.000203373 14 8 0.002882041 -0.000000002 0.000040008 15 8 -0.000818821 0.000000000 -0.002062537 16 1 -0.000032199 0.000087338 0.000148229 17 1 -0.000025388 -0.000042446 0.000175158 18 1 -0.000032199 -0.000087338 0.000148229 19 1 -0.000025389 0.000042446 0.000175159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882041 RMS 0.000647992 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 = 0.005346153 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96587 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076862 -0.697383 0.106545 2 6 0 -1.890549 -1.412161 -0.123356 3 6 0 -0.706842 -0.711816 -0.327188 4 6 0 -0.706842 0.711815 -0.327189 5 6 0 -1.890550 1.412160 -0.123357 6 6 0 -3.076862 0.697382 0.106544 7 1 0 -4.001735 -1.241729 0.294410 8 1 0 -1.897253 -2.500353 -0.119637 9 1 0 -1.897254 2.500352 -0.119639 10 1 0 -4.001735 1.241727 0.294409 11 6 0 0.651121 1.324511 -0.431818 12 6 0 0.651122 -1.324511 -0.431816 13 16 0 1.701234 0.000000 0.142888 14 8 0 1.715426 0.000001 1.587967 15 8 0 2.958656 0.000000 -0.568233 16 1 0 0.887498 1.645691 -1.464679 17 1 0 0.745688 2.248871 0.169001 18 1 0 0.887499 -1.645692 -1.464677 19 1 0 0.745689 -2.248871 0.169003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 1.089493 2.158861 3.394629 3.880597 3.416834 8 H 2.166411 1.088219 2.158476 3.431935 3.912521 9 H 3.415867 3.912521 3.431935 2.158476 1.088219 10 H 2.156579 3.416834 3.880597 3.394629 2.158861 11 C 4.275015 3.747614 2.449825 1.493455 2.561820 12 C 3.818506 2.561820 1.493455 2.449825 3.747614 13 S 4.828858 3.868590 2.554699 2.554699 3.868590 14 O 5.064285 4.233897 3.168894 3.168894 4.233897 15 O 6.113031 5.070198 3.741746 3.741746 5.070198 16 H 4.865685 4.343634 3.064905 2.169776 3.093741 17 H 4.826614 4.520882 3.334923 2.172231 2.781242 18 H 4.368545 3.093741 2.169776 3.064906 4.343634 19 H 4.125882 2.781242 2.172231 3.334923 4.520882 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000705 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 C 3.818506 5.363027 4.606653 2.823875 4.709918 12 C 4.275015 4.709918 2.823875 4.606653 5.363027 13 S 4.828858 5.838553 4.389737 4.389737 5.838553 14 O 5.064285 5.991754 4.713718 4.713717 5.991754 15 O 6.113031 7.122716 5.480224 5.480224 7.122716 16 H 4.368545 5.944425 5.172393 3.208492 5.211735 17 H 4.125883 5.893898 5.442754 2.670523 4.854698 18 H 4.865686 5.211735 3.208492 5.172394 5.944425 19 H 4.826614 4.854698 2.670523 5.442754 5.893898 11 12 13 14 15 11 C 0.000000 12 C 2.649022 0.000000 13 S 1.785315 1.785315 0.000000 14 O 2.639432 2.639432 1.445149 0.000000 15 O 2.664143 2.664142 1.444577 2.488940 0.000000 16 H 1.107174 3.153535 2.440232 3.565447 2.793136 17 H 1.106511 3.624774 2.443598 2.830420 3.240087 18 H 3.153535 1.107174 2.440232 3.565447 2.793136 19 H 3.624774 1.106511 2.443598 2.830420 3.240087 16 17 18 19 16 H 0.000000 17 H 1.747240 0.000000 18 H 3.291383 4.225711 0.000000 19 H 4.225711 4.497742 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881784 0.7063970 0.6296468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979476394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958258027519E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546733 -0.000011788 -0.001251260 2 6 -0.000345007 0.000036514 -0.000141891 3 6 -0.000172316 0.000000618 0.000835230 4 6 -0.000172317 -0.000000617 0.000835225 5 6 -0.000345008 -0.000036514 -0.000141894 6 6 -0.000546732 0.000011788 -0.001251256 7 1 -0.000048403 0.000004054 -0.000183282 8 1 -0.000028444 0.000003104 -0.000013213 9 1 -0.000028444 -0.000003104 -0.000013213 10 1 -0.000048402 -0.000004054 -0.000183281 11 6 -0.000182467 0.000123991 0.001323972 12 6 -0.000182467 -0.000123990 0.001323972 13 16 0.000803317 -0.000000001 0.000198937 14 8 0.002782242 -0.000000001 0.000013176 15 8 -0.000827727 0.000000000 -0.001983530 16 1 -0.000030736 0.000084859 0.000145899 17 1 -0.000024811 -0.000042894 0.000170255 18 1 -0.000030737 -0.000084858 0.000145899 19 1 -0.000024810 0.000042894 0.000170254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782242 RMS 0.000625612 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 = 0.005583162 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21017 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081348 -0.697397 0.096352 2 6 0 -1.893288 -1.412026 -0.124541 3 6 0 -0.708096 -0.711729 -0.320403 4 6 0 -0.708096 0.711728 -0.320404 5 6 0 -1.893289 1.412025 -0.124543 6 6 0 -3.081348 0.697395 0.096351 7 1 0 -4.007662 -1.241766 0.276887 8 1 0 -1.899969 -2.500227 -0.120943 9 1 0 -1.899970 2.500226 -0.120945 10 1 0 -4.007662 1.241764 0.276886 11 6 0 0.649565 1.325480 -0.420963 12 6 0 0.649565 -1.325480 -0.420961 13 16 0 1.703557 0.000000 0.143448 14 8 0 1.732458 0.000001 1.588307 15 8 0 2.953768 0.000000 -0.580526 16 1 0 0.884782 1.654433 -1.451776 17 1 0 0.743317 2.245832 0.186339 18 1 0 0.884782 -1.654434 -1.451774 19 1 0 0.743318 -2.245831 0.186342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 1.089490 2.158867 3.394824 3.880725 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912260 9 H 3.415796 3.912260 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880725 3.394824 2.158867 11 C 4.275436 3.748054 2.450219 1.493334 2.561534 12 C 3.818614 2.561534 1.493334 2.450219 3.748054 13 S 4.835690 3.873362 2.556910 2.556910 3.873362 14 O 5.087732 4.251318 3.178999 3.178999 4.251318 15 O 6.112867 5.069092 3.739447 3.739447 5.069092 16 H 4.863947 4.345387 3.068547 2.169321 3.088363 17 H 4.826878 4.519763 3.333250 2.171834 2.782727 18 H 4.363806 3.088362 2.169321 3.068547 4.345387 19 H 4.127204 2.782727 2.171834 3.333249 4.519763 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 C 3.818614 5.363535 4.607187 2.823149 4.709964 12 C 4.275436 4.709964 2.823149 4.607187 5.363535 13 S 4.835690 5.846179 4.393910 4.393910 5.846179 14 O 5.087732 6.017540 4.729398 4.729398 6.017539 15 O 6.112867 7.123106 5.479153 5.479153 7.123106 16 H 4.363806 5.942410 5.175631 3.200206 5.205245 17 H 4.127204 5.894348 5.441182 2.673221 4.856764 18 H 4.863947 5.205245 3.200206 5.175631 5.942411 19 H 4.826878 4.856764 2.673221 5.441182 5.894348 11 12 13 14 15 11 C 0.000000 12 C 2.650960 0.000000 13 S 1.785037 1.785037 0.000000 14 O 2.639453 2.639454 1.445147 0.000000 15 O 2.663026 2.663026 1.444702 2.489062 0.000000 16 H 1.107299 3.161928 2.439729 3.563397 2.788714 17 H 1.106640 3.623792 2.442879 2.826246 3.243136 18 H 3.161928 1.107299 2.439729 3.563397 2.788714 19 H 3.623792 1.106640 2.442879 2.826246 3.243136 16 17 18 19 16 H 0.000000 17 H 1.747337 0.000000 18 H 3.308867 4.232670 0.000000 19 H 4.232670 4.491663 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904220 0.7048893 0.6281815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131470410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.961427030685E-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 -0.000510970 -0.000011745 -0.001207200 2 6 -0.000326222 0.000035714 -0.000140193 3 6 -0.000166371 0.000000177 0.000802486 4 6 -0.000166370 -0.000000175 0.000802493 5 6 -0.000326221 -0.000035714 -0.000140193 6 6 -0.000510971 0.000011744 -0.001207209 7 1 -0.000044340 0.000004016 -0.000176520 8 1 -0.000026859 0.000003039 -0.000013043 9 1 -0.000026859 -0.000003039 -0.000013043 10 1 -0.000044341 -0.000004017 -0.000176522 11 6 -0.000175583 0.000119651 0.001287622 12 6 -0.000175583 -0.000119649 0.001287620 13 16 0.000758744 0.000000001 0.000194225 14 8 0.002683636 -0.000000002 -0.000012365 15 8 -0.000834581 0.000000000 -0.001905800 16 1 -0.000029337 0.000082330 0.000143521 17 1 -0.000024218 -0.000043303 0.000165299 18 1 -0.000029337 -0.000082331 0.000143521 19 1 -0.000024218 0.000043304 0.000165300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683636 RMS 0.000603638 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 = 0.005836045 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45448 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085694 -0.697410 0.086167 2 6 0 -1.895967 -1.411893 -0.125753 3 6 0 -0.709345 -0.711642 -0.313651 4 6 0 -0.709345 0.711642 -0.313652 5 6 0 -1.895968 1.411892 -0.125754 6 6 0 -3.085694 0.697409 0.086166 7 1 0 -4.013384 -1.241802 0.259406 8 1 0 -1.902624 -2.500103 -0.122276 9 1 0 -1.902625 2.500102 -0.122278 10 1 0 -4.013385 1.241801 0.259405 11 6 0 0.648011 1.326445 -0.410031 12 6 0 0.648011 -1.326445 -0.410029 13 16 0 1.705822 0.000000 0.144014 14 8 0 1.749473 0.000001 1.588503 15 8 0 2.948668 0.000000 -0.592769 16 1 0 0.882114 1.663253 -1.438691 17 1 0 0.740926 2.242679 0.203825 18 1 0 0.882115 -1.663254 -1.438690 19 1 0 0.740927 -2.242678 0.203828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 1.089488 2.158873 3.395016 3.880852 3.416708 8 H 2.166288 1.088237 2.158502 3.431595 3.912002 9 H 3.415727 3.912002 3.431595 2.158502 1.088237 10 H 2.156655 3.416708 3.880852 3.395016 2.158873 11 C 4.275834 3.748484 2.450613 1.493214 2.561238 12 C 3.818698 2.561238 1.493214 2.450613 3.748484 13 S 4.842350 3.878028 2.559086 2.559086 3.878028 14 O 5.110992 4.268648 3.189109 3.189109 4.268648 15 O 6.112353 5.067745 3.737031 3.737031 5.067745 16 H 4.862245 4.347191 3.072228 2.168876 3.082974 17 H 4.827110 4.518597 3.331528 2.171438 2.784248 18 H 4.359077 3.082974 2.168876 3.072228 4.347191 19 H 4.128526 2.784248 2.171438 3.331528 4.518597 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818698 5.364014 4.607713 2.822413 4.709980 12 C 4.275834 4.709980 2.822413 4.607713 5.364014 13 S 4.842350 5.853606 4.397989 4.397989 5.853606 14 O 5.110992 6.043104 4.745008 4.745008 6.043103 15 O 6.112353 7.123092 5.477857 5.477857 7.123092 16 H 4.359077 5.940436 5.178924 3.191870 5.198756 17 H 4.128526 5.894757 5.439548 2.675999 4.858838 18 H 4.862245 5.198756 3.191870 5.178924 5.940436 19 H 4.827109 4.858838 2.675999 5.439548 5.894757 11 12 13 14 15 11 C 0.000000 12 C 2.652891 0.000000 13 S 1.784765 1.784765 0.000000 14 O 2.639472 2.639472 1.445149 0.000000 15 O 2.661931 2.661931 1.444824 2.489179 0.000000 16 H 1.107424 3.170370 2.439233 3.561267 2.784356 17 H 1.106768 3.622720 2.442173 2.822074 3.246274 18 H 3.170370 1.107424 2.439233 3.561267 2.784356 19 H 3.622720 1.106768 2.442173 2.822074 3.246274 16 17 18 19 16 H 0.000000 17 H 1.747435 0.000000 18 H 3.326508 4.239588 0.000000 19 H 4.239588 4.485357 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925802 0.7034211 0.6267553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304349770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.964486056827E-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 -0.000476749 -0.000011686 -0.001163948 2 6 -0.000308016 0.000034922 -0.000138238 3 6 -0.000160437 -0.000000279 0.000770608 4 6 -0.000160438 0.000000279 0.000770601 5 6 -0.000308017 -0.000034922 -0.000138242 6 6 -0.000476748 0.000011685 -0.001163942 7 1 -0.000040471 0.000003981 -0.000169908 8 1 -0.000025324 0.000002976 -0.000012844 9 1 -0.000025324 -0.000002976 -0.000012845 10 1 -0.000040470 -0.000003981 -0.000169906 11 6 -0.000168780 0.000115284 0.001251276 12 6 -0.000168780 -0.000115283 0.001251276 13 16 0.000715937 -0.000000001 0.000189298 14 8 0.002586303 0.000000000 -0.000036593 15 8 -0.000839464 0.000000000 -0.001829392 16 1 -0.000027997 0.000079759 0.000141099 17 1 -0.000023614 -0.000043675 0.000160301 18 1 -0.000027998 -0.000079757 0.000141098 19 1 -0.000023613 0.000043674 0.000160299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586303 RMS 0.000582072 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 = 0.006106073 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69878 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089902 -0.697425 0.075990 2 6 0 -1.898586 -1.411761 -0.126990 3 6 0 -0.710589 -0.711556 -0.306931 4 6 0 -0.710590 0.711555 -0.306932 5 6 0 -1.898587 1.411760 -0.126991 6 6 0 -3.089902 0.697423 0.075990 7 1 0 -4.018903 -1.241838 0.241966 8 1 0 -1.905216 -2.499981 -0.123636 9 1 0 -1.905217 2.499980 -0.123638 10 1 0 -4.018904 1.241836 0.241965 11 6 0 0.646459 1.327406 -0.399022 12 6 0 0.646460 -1.327406 -0.399021 13 16 0 1.708027 0.000000 0.144583 14 8 0 1.766468 0.000001 1.588555 15 8 0 2.943358 0.000000 -0.604959 16 1 0 0.879495 1.672149 -1.425426 17 1 0 0.738514 2.239410 0.221455 18 1 0 0.879496 -1.672150 -1.425425 19 1 0 0.738515 -2.239410 0.221457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911748 9 H 3.415659 3.911748 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 C 4.276210 3.748905 2.451005 1.493095 2.560933 12 C 3.818758 2.560933 1.493095 2.451005 3.748905 13 S 4.848837 3.882587 2.561227 2.561227 3.882587 14 O 5.134061 4.285883 3.199218 3.199218 4.285882 15 O 6.111491 5.066157 3.734497 3.734497 5.066157 16 H 4.860581 4.349043 3.075947 2.168442 3.077577 17 H 4.827311 4.517384 3.329759 2.171045 2.785807 18 H 4.354361 3.077577 2.168442 3.075947 4.349043 19 H 4.129849 2.785807 2.171045 3.329759 4.517384 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999961 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818758 5.364465 4.608229 2.821670 4.709968 12 C 4.276210 4.709968 2.821670 4.608229 5.364465 13 S 4.848837 5.860834 4.401974 4.401974 5.860834 14 O 5.134061 6.068442 4.760543 4.760543 6.068442 15 O 6.111491 7.122677 5.476335 5.476335 7.122677 16 H 4.354361 5.938504 5.182272 3.183486 5.192271 17 H 4.129849 5.895128 5.437851 2.678862 4.860926 18 H 4.860581 5.192271 3.183486 5.182272 5.938504 19 H 4.827310 4.860926 2.678862 5.437851 5.895128 11 12 13 14 15 11 C 0.000000 12 C 2.654811 0.000000 13 S 1.784499 1.784499 0.000000 14 O 2.639486 2.639486 1.445154 0.000000 15 O 2.660857 2.660857 1.444942 2.489292 0.000000 16 H 1.107546 3.178858 2.438744 3.559056 2.780068 17 H 1.106896 3.621552 2.441479 2.817908 3.249501 18 H 3.178858 1.107546 2.438744 3.559056 2.780068 19 H 3.621552 1.106896 2.441479 2.817908 3.249501 16 17 18 19 16 H 0.000000 17 H 1.747535 0.000000 18 H 3.344298 4.246456 0.000000 19 H 4.246456 4.478820 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946548 0.7019925 0.6253680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498159374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967437053116E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444019 -0.000011620 -0.001121469 2 6 -0.000290402 0.000034142 -0.000136064 3 6 -0.000154529 -0.000000738 0.000739541 4 6 -0.000154528 0.000000740 0.000739548 5 6 -0.000290402 -0.000034141 -0.000136063 6 6 -0.000444021 0.000011619 -0.001121478 7 1 -0.000036786 0.000003945 -0.000163433 8 1 -0.000023841 0.000002914 -0.000012622 9 1 -0.000023841 -0.000002914 -0.000012621 10 1 -0.000036786 -0.000003946 -0.000163435 11 6 -0.000162065 0.000110906 0.001214972 12 6 -0.000162065 -0.000110904 0.001214970 13 16 0.000674851 0.000000001 0.000184198 14 8 0.002490314 -0.000000002 -0.000059494 15 8 -0.000842450 0.000000000 -0.001754346 16 1 -0.000026716 0.000077144 0.000138634 17 1 -0.000022999 -0.000044006 0.000155262 18 1 -0.000026715 -0.000077146 0.000138634 19 1 -0.000023000 0.000044006 0.000155264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490314 RMS 0.000560914 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 = 0.006394297 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94309 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093971 -0.697440 0.065824 2 6 0 -1.901143 -1.411631 -0.128251 3 6 0 -0.711827 -0.711470 -0.300243 4 6 0 -0.711828 0.711470 -0.300244 5 6 0 -1.901144 1.411630 -0.128252 6 6 0 -3.093971 0.697438 0.065823 7 1 0 -4.024221 -1.241873 0.224568 8 1 0 -1.907744 -2.499860 -0.125020 9 1 0 -1.907745 2.499859 -0.125022 10 1 0 -4.024221 1.241871 0.224567 11 6 0 0.644911 1.328360 -0.387940 12 6 0 0.644912 -1.328360 -0.387938 13 16 0 1.710173 0.000000 0.145157 14 8 0 1.783440 0.000001 1.588460 15 8 0 2.937838 0.000000 -0.617094 16 1 0 0.876925 1.681115 -1.411981 17 1 0 0.736084 2.236024 0.239223 18 1 0 0.876926 -1.681116 -1.411979 19 1 0 0.736084 -2.236023 0.239225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823260 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395395 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431262 3.911496 9 H 3.415592 3.911496 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395395 2.158879 11 C 4.276564 3.749318 2.451395 1.492979 2.560619 12 C 3.818796 2.560619 1.492979 2.451395 3.749318 13 S 4.855153 3.887038 2.563329 2.563329 3.887038 14 O 5.156935 4.303017 3.209322 3.209322 4.303017 15 O 6.110280 5.064328 3.731842 3.731842 5.064328 16 H 4.858954 4.350942 3.079701 2.168019 3.072173 17 H 4.827483 4.516125 3.327941 2.170654 2.787406 18 H 4.349659 3.072173 2.168019 3.079701 4.350943 19 H 4.131178 2.787406 2.170654 3.327941 4.516125 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999719 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364891 4.608736 2.820920 4.709930 12 C 4.276564 4.709930 2.820920 4.608736 5.364891 13 S 4.855153 5.867864 4.405862 4.405862 5.867864 14 O 5.156935 6.093552 4.775998 4.775998 6.093552 15 O 6.110280 7.121862 5.474587 5.474587 7.121862 16 H 4.349659 5.936613 5.185672 3.175058 5.185794 17 H 4.131178 5.895462 5.436092 2.681812 4.863030 18 H 4.858954 5.185794 3.175057 5.185673 5.936613 19 H 4.827483 4.863030 2.681812 5.436092 5.895462 11 12 13 14 15 11 C 0.000000 12 C 2.656720 0.000000 13 S 1.784241 1.784241 0.000000 14 O 2.639496 2.639496 1.445161 0.000000 15 O 2.659806 2.659806 1.445057 2.489399 0.000000 16 H 1.107667 3.187387 2.438263 3.556762 2.775852 17 H 1.107022 3.620287 2.440799 2.813751 3.252815 18 H 3.187387 1.107667 2.438263 3.556762 2.775852 19 H 3.620287 1.107022 2.440799 2.813751 3.252815 16 17 18 19 16 H 0.000000 17 H 1.747636 0.000000 18 H 3.362231 4.253268 0.000000 19 H 4.253268 4.472047 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966476 0.7006031 0.6240194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3712937186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.970281963642E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412751 -0.000011543 -0.001079786 2 6 -0.000273372 0.000033371 -0.000133689 3 6 -0.000148656 -0.000001204 0.000709293 4 6 -0.000148657 0.000001205 0.000709286 5 6 -0.000273374 -0.000033371 -0.000133693 6 6 -0.000412749 0.000011543 -0.001079779 7 1 -0.000033282 0.000003912 -0.000157101 8 1 -0.000022409 0.000002852 -0.000012378 9 1 -0.000022409 -0.000002852 -0.000012379 10 1 -0.000033281 -0.000003912 -0.000157100 11 6 -0.000155444 0.000106522 0.001178734 12 6 -0.000155444 -0.000106522 0.001178735 13 16 0.000635446 -0.000000002 0.000178964 14 8 0.002395726 0.000000001 -0.000081062 15 8 -0.000843610 0.000000000 -0.001680695 16 1 -0.000025487 0.000074499 0.000136130 17 1 -0.000022378 -0.000044297 0.000150196 18 1 -0.000025489 -0.000074496 0.000136130 19 1 -0.000022377 0.000044296 0.000150193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395726 RMS 0.000540164 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 = 0.006702064 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18739 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097901 -0.697455 0.055666 2 6 0 -1.903638 -1.411503 -0.129536 3 6 0 -0.713058 -0.711385 -0.293586 4 6 0 -0.713059 0.711384 -0.293587 5 6 0 -1.903639 1.411502 -0.129537 6 6 0 -3.097902 0.697454 0.055666 7 1 0 -4.029338 -1.241906 0.207211 8 1 0 -1.910208 -2.499741 -0.126429 9 1 0 -1.910209 2.499740 -0.126431 10 1 0 -4.029339 1.241905 0.207210 11 6 0 0.643367 1.329308 -0.376784 12 6 0 0.643367 -1.329308 -0.376782 13 16 0 1.712260 0.000000 0.145734 14 8 0 1.800384 0.000001 1.588217 15 8 0 2.932109 0.000000 -0.629172 16 1 0 0.874401 1.690149 -1.398354 17 1 0 0.733635 2.232517 0.257125 18 1 0 0.874402 -1.690150 -1.398353 19 1 0 0.733636 -2.232517 0.257128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431098 3.911249 9 H 3.415527 3.911249 3.431098 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 C 4.276899 3.749721 2.451783 1.492863 2.560297 12 C 3.818814 2.560297 1.492863 2.451783 3.749721 13 S 4.861297 3.891380 2.565393 2.565393 3.891380 14 O 5.179610 4.320046 3.219417 3.219417 4.320046 15 O 6.108721 5.062255 3.729066 3.729066 5.062255 16 H 4.857367 4.352889 3.083489 2.167607 3.066765 17 H 4.827628 4.514820 3.326074 2.170265 2.789047 18 H 4.344975 3.066765 2.167607 3.083489 4.352889 19 H 4.132515 2.789047 2.170265 3.326074 4.514819 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312997 4.999480 0.000000 10 H 1.089480 2.483811 4.312997 2.486801 0.000000 11 C 3.818814 5.365292 4.609233 2.820166 4.709869 12 C 4.276899 4.709869 2.820166 4.609233 5.365292 13 S 4.861297 5.874697 4.409655 4.409654 5.874697 14 O 5.179610 6.118429 4.791369 4.791368 6.118429 15 O 6.108721 7.120647 5.472613 5.472613 7.120647 16 H 4.344975 5.934766 5.189125 3.166588 5.179327 17 H 4.132515 5.895763 5.434269 2.684852 4.865154 18 H 4.857367 5.179327 3.166588 5.189125 5.934766 19 H 4.827628 4.865154 2.684852 5.434269 5.895763 11 12 13 14 15 11 C 0.000000 12 C 2.658615 0.000000 13 S 1.783989 1.783989 0.000000 14 O 2.639502 2.639502 1.445172 0.000000 15 O 2.658778 2.658778 1.445168 2.489501 0.000000 16 H 1.107786 3.195951 2.437789 3.554385 2.771715 17 H 1.107148 3.618920 2.440133 2.809606 3.256216 18 H 3.195951 1.107786 2.437789 3.554385 2.771715 19 H 3.618920 1.107148 2.440133 2.809606 3.256216 16 17 18 19 16 H 0.000000 17 H 1.747739 0.000000 18 H 3.380299 4.260017 0.000000 19 H 4.260017 4.465034 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985603 0.6992531 0.6227092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948720751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.973022727332E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382913 -0.000011432 -0.001038864 2 6 -0.000256903 0.000032608 -0.000131149 3 6 -0.000142846 -0.000001693 0.000679815 4 6 -0.000142845 0.000001695 0.000679820 5 6 -0.000256903 -0.000032608 -0.000131147 6 6 -0.000382914 0.000011430 -0.001038872 7 1 -0.000029958 0.000003877 -0.000150901 8 1 -0.000021026 0.000002792 -0.000012118 9 1 -0.000021026 -0.000002792 -0.000012117 10 1 -0.000029958 -0.000003877 -0.000150903 11 6 -0.000148928 0.000102148 0.001142599 12 6 -0.000148927 -0.000102146 0.001142597 13 16 0.000597717 0.000000002 0.000173617 14 8 0.002302587 -0.000000003 -0.000101291 15 8 -0.000843029 0.000000000 -0.001608460 16 1 -0.000024316 0.000071818 0.000133588 17 1 -0.000021749 -0.000044544 0.000145097 18 1 -0.000024315 -0.000071819 0.000133589 19 1 -0.000021749 0.000044544 0.000145099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302587 RMS 0.000519820 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 = 0.007030514 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43170 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101694 -0.697471 0.045519 2 6 0 -1.906069 -1.411376 -0.130844 3 6 0 -0.714282 -0.711301 -0.286960 4 6 0 -0.714282 0.711300 -0.286961 5 6 0 -1.906070 1.411375 -0.130845 6 6 0 -3.101694 0.697470 0.045518 7 1 0 -4.034256 -1.241939 0.189895 8 1 0 -1.912606 -2.499623 -0.127860 9 1 0 -1.912607 2.499622 -0.127863 10 1 0 -4.034257 1.241937 0.189894 11 6 0 0.641826 1.330247 -0.365555 12 6 0 0.641827 -1.330247 -0.365554 13 16 0 1.714289 0.000000 0.146314 14 8 0 1.817298 0.000001 1.587824 15 8 0 2.926172 0.000000 -0.641189 16 1 0 0.871925 1.699246 -1.384547 17 1 0 0.731169 2.228888 0.275158 18 1 0 0.871926 -1.699247 -1.384545 19 1 0 0.731170 -2.228888 0.275160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 1.089478 2.158880 3.395762 3.881336 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911005 9 H 3.415464 3.911005 3.430936 2.158562 1.088271 10 H 2.156808 3.416450 3.881336 3.395762 2.158880 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 C 3.818813 2.559970 1.492750 2.452167 3.750115 13 S 4.867270 3.895612 2.567417 2.567417 3.895612 14 O 5.202082 4.336966 3.229499 3.229499 4.336966 15 O 6.106816 5.059940 3.726168 3.726168 5.059940 16 H 4.855820 4.354882 3.087310 2.167207 3.061355 17 H 4.827748 4.513467 3.324156 2.169880 2.790733 18 H 4.340310 3.061355 2.167207 3.087310 4.354882 19 H 4.133862 2.790733 2.169880 3.324156 4.513467 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999245 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365670 4.609721 2.819409 4.709785 12 C 4.277215 4.709785 2.819409 4.609721 5.365670 13 S 4.867270 5.881333 4.413349 4.413349 5.881333 14 O 5.202082 6.143070 4.806650 4.806650 6.143070 15 O 6.106816 7.119036 5.470411 5.470411 7.119036 16 H 4.340310 5.932963 5.192627 3.158081 5.172873 17 H 4.133862 5.896032 5.432383 2.687987 4.867302 18 H 4.855820 5.172873 3.158081 5.192627 5.932963 19 H 4.827748 4.867302 2.687987 5.432383 5.896032 11 12 13 14 15 11 C 0.000000 12 C 2.660494 0.000000 13 S 1.783743 1.783743 0.000000 14 O 2.639504 2.639504 1.445186 0.000000 15 O 2.657774 2.657774 1.445276 2.489599 0.000000 16 H 1.107903 3.204547 2.437324 3.551923 2.767661 17 H 1.107272 3.617449 2.439481 2.805478 3.259704 18 H 3.204547 1.107903 2.437324 3.551923 2.767661 19 H 3.617449 1.107272 2.439481 2.805478 3.259704 16 17 18 19 16 H 0.000000 17 H 1.747842 0.000000 18 H 3.398494 4.266694 0.000000 19 H 4.266694 4.457776 1.747842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003948 0.6979421 0.6214373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205533231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.975661275235E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354444 -0.000011339 -0.000998733 2 6 -0.000241048 0.000031862 -0.000128442 3 6 -0.000137078 -0.000002164 0.000651121 4 6 -0.000137079 0.000002164 0.000651115 5 6 -0.000241048 -0.000031862 -0.000128445 6 6 -0.000354443 0.000011339 -0.000998726 7 1 -0.000026797 0.000003845 -0.000144841 8 1 -0.000019697 0.000002733 -0.000011842 9 1 -0.000019697 -0.000002733 -0.000011843 10 1 -0.000026797 -0.000003845 -0.000144840 11 6 -0.000142512 0.000097785 0.001106580 12 6 -0.000142512 -0.000097784 0.001106581 13 16 0.000561555 -0.000000003 0.000168200 14 8 0.002210946 0.000000001 -0.000120192 15 8 -0.000840733 0.000000000 -0.001537680 16 1 -0.000023192 0.000069113 0.000131011 17 1 -0.000021116 -0.000044748 0.000139985 18 1 -0.000023193 -0.000069111 0.000131010 19 1 -0.000021115 0.000044747 0.000139982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210946 RMS 0.000499880 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 = 0.007381975 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67600 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105349 -0.697488 0.035382 2 6 0 -1.908436 -1.411252 -0.132173 3 6 0 -0.715496 -0.711217 -0.280365 4 6 0 -0.715496 0.711217 -0.280366 5 6 0 -1.908437 1.411251 -0.132175 6 6 0 -3.105349 0.697486 0.035381 7 1 0 -4.038977 -1.241971 0.172622 8 1 0 -1.914938 -2.499508 -0.129314 9 1 0 -1.914939 2.499507 -0.129316 10 1 0 -4.038977 1.241969 0.172621 11 6 0 0.640291 1.331177 -0.354257 12 6 0 0.640291 -1.331177 -0.354255 13 16 0 1.716258 0.000000 0.146896 14 8 0 1.834179 0.000001 1.587280 15 8 0 2.920026 0.000000 -0.653144 16 1 0 0.869494 1.708403 -1.370559 17 1 0 0.728687 2.225134 0.293316 18 1 0 0.869495 -1.708404 -1.370558 19 1 0 0.728688 -2.225134 0.293318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391085 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430777 3.910766 9 H 3.415403 3.910766 3.430777 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 C 4.277513 3.750500 2.452548 1.492638 2.559637 12 C 3.818796 2.559637 1.492638 2.452548 3.750500 13 S 4.873071 3.899733 2.569399 2.569399 3.899733 14 O 5.224348 4.353771 3.239564 3.239564 4.353771 15 O 6.104564 5.057380 3.723146 3.723146 5.057380 16 H 4.854314 4.356920 3.091162 2.166817 3.055945 17 H 4.827844 4.512069 3.322188 2.169498 2.792467 18 H 4.335666 3.055945 2.166817 3.091162 4.356920 19 H 4.135224 2.792467 2.169498 3.322188 4.512069 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486786 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 C 3.818796 5.366026 4.610199 2.818651 4.709682 12 C 4.277513 4.709682 2.818651 4.610199 5.366026 13 S 4.873071 5.887774 4.416946 4.416946 5.887774 14 O 5.224348 6.167472 4.821837 4.821837 6.167472 15 O 6.104564 7.117029 5.467981 5.467981 7.117029 16 H 4.335666 5.931206 5.196178 3.149539 5.166436 17 H 4.135224 5.896270 5.430434 2.691218 4.869477 18 H 4.854314 5.166436 3.149539 5.196178 5.931206 19 H 4.827844 4.869477 2.691218 5.430434 5.896270 11 12 13 14 15 11 C 0.000000 12 C 2.662354 0.000000 13 S 1.783505 1.783505 0.000000 14 O 2.639501 2.639501 1.445203 0.000000 15 O 2.656795 2.656795 1.445380 2.489692 0.000000 16 H 1.108019 3.213169 2.436867 3.549376 2.763694 17 H 1.107395 3.615870 2.438843 2.801370 3.263277 18 H 3.213169 1.108019 2.436867 3.549376 2.763694 19 H 3.615870 1.107395 2.438843 2.801370 3.263277 16 17 18 19 16 H 0.000000 17 H 1.747947 0.000000 18 H 3.416807 4.273292 0.000000 19 H 4.273292 4.450268 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021528 0.6966701 0.6202034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483404004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.978199528228E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327321 -0.000011243 -0.000959360 2 6 -0.000225773 0.000031130 -0.000125597 3 6 -0.000131382 -0.000002633 0.000623171 4 6 -0.000131381 0.000002634 0.000623177 5 6 -0.000225772 -0.000031130 -0.000125596 6 6 -0.000327322 0.000011241 -0.000959368 7 1 -0.000023800 0.000003813 -0.000138912 8 1 -0.000018419 0.000002674 -0.000011555 9 1 -0.000018419 -0.000002674 -0.000011554 10 1 -0.000023801 -0.000003813 -0.000138914 11 6 -0.000136206 0.000093449 0.001070712 12 6 -0.000136206 -0.000093447 0.001070709 13 16 0.000526958 0.000000003 0.000162727 14 8 0.002120839 -0.000000003 -0.000137771 15 8 -0.000836803 -0.000000001 -0.001468368 16 1 -0.000022120 0.000066380 0.000128397 17 1 -0.000020477 -0.000044906 0.000134851 18 1 -0.000022119 -0.000066382 0.000128398 19 1 -0.000020477 0.000044907 0.000134854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120839 RMS 0.000480342 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 = 0.007757739 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92031 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108867 -0.697504 0.025256 2 6 0 -1.910738 -1.411131 -0.133525 3 6 0 -0.716701 -0.711135 -0.273800 4 6 0 -0.716701 0.711134 -0.273801 5 6 0 -1.910739 1.411130 -0.133526 6 6 0 -3.108867 0.697503 0.025255 7 1 0 -4.043500 -1.242002 0.155390 8 1 0 -1.917203 -2.499395 -0.130788 9 1 0 -1.917204 2.499394 -0.130790 10 1 0 -4.043501 1.242000 0.155389 11 6 0 0.638759 1.332097 -0.342889 12 6 0 0.638760 -1.332097 -0.342887 13 16 0 1.718168 0.000000 0.147480 14 8 0 1.851022 0.000001 1.586584 15 8 0 2.913673 0.000000 -0.665034 16 1 0 0.867109 1.717615 -1.356391 17 1 0 0.726190 2.221254 0.311594 18 1 0 0.867110 -1.717617 -1.356389 19 1 0 0.726191 -2.221253 0.311597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396118 3.881564 3.416321 8 H 2.165923 1.088287 2.158594 3.430620 3.910530 9 H 3.415343 3.910530 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 C 3.818762 2.559301 1.492529 2.452925 3.750876 13 S 4.878700 3.903744 2.571338 2.571338 3.903744 14 O 5.246404 4.370458 3.249607 3.249607 4.370458 15 O 6.101967 5.054576 3.719999 3.719999 5.054576 16 H 4.852848 4.359001 3.095042 2.166440 3.050537 17 H 4.827918 4.510625 3.320170 2.169120 2.794249 18 H 4.331046 3.050537 2.166440 3.095042 4.359001 19 H 4.136601 2.794249 2.169120 3.320169 4.510625 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165923 4.312896 4.998788 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 C 3.818762 5.366360 4.610668 2.817893 4.709561 12 C 4.277793 4.709561 2.817893 4.610668 5.366360 13 S 4.878700 5.894019 4.420445 4.420445 5.894018 14 O 5.246404 6.191630 4.836927 4.836927 6.191630 15 O 6.101967 7.114628 5.465323 5.465323 7.114628 16 H 4.331046 5.929494 5.199776 3.140967 5.160018 17 H 4.136601 5.896481 5.428421 2.694549 4.871682 18 H 4.852848 5.160018 3.140967 5.199776 5.929494 19 H 4.827918 4.871682 2.694549 5.428420 5.896480 11 12 13 14 15 11 C 0.000000 12 C 2.664193 0.000000 13 S 1.783274 1.783274 0.000000 14 O 2.639493 2.639493 1.445223 0.000000 15 O 2.655841 2.655841 1.445480 2.489781 0.000000 16 H 1.108132 3.221813 2.436418 3.546743 2.759819 17 H 1.107517 3.614179 2.438221 2.797286 3.266934 18 H 3.221813 1.108132 2.436418 3.546743 2.759819 19 H 3.614179 1.107517 2.438221 2.797286 3.266934 16 17 18 19 16 H 0.000000 17 H 1.748052 0.000000 18 H 3.435232 4.279805 0.000000 19 H 4.279805 4.442507 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038359 0.6954369 0.6190075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782355307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.980639394089E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301512 -0.000011135 -0.000920773 2 6 -0.000211073 0.000030412 -0.000122619 3 6 -0.000125762 -0.000003106 0.000595976 4 6 -0.000125762 0.000003106 0.000595969 5 6 -0.000211073 -0.000030412 -0.000122623 6 6 -0.000301511 0.000011134 -0.000920767 7 1 -0.000020963 0.000003781 -0.000133117 8 1 -0.000017191 0.000002617 -0.000011255 9 1 -0.000017191 -0.000002617 -0.000011256 10 1 -0.000020963 -0.000003781 -0.000133116 11 6 -0.000130013 0.000089144 0.001035006 12 6 -0.000130013 -0.000089142 0.001035007 13 16 0.000493892 -0.000000004 0.000157214 14 8 0.002032295 0.000000002 -0.000154036 15 8 -0.000831301 0.000000000 -0.001400537 16 1 -0.000021094 0.000063632 0.000125752 17 1 -0.000019836 -0.000045019 0.000129713 18 1 -0.000021095 -0.000063630 0.000125751 19 1 -0.000019835 0.000045018 0.000129710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032295 RMS 0.000461203 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 = 0.008159776 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16461 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112247 -0.697521 0.015141 2 6 0 -1.912975 -1.411011 -0.134897 3 6 0 -0.717896 -0.711054 -0.267265 4 6 0 -0.717896 0.711053 -0.267266 5 6 0 -1.912975 1.411010 -0.134898 6 6 0 -3.112247 0.697520 0.015140 7 1 0 -4.047829 -1.242032 0.138200 8 1 0 -1.919401 -2.499283 -0.132282 9 1 0 -1.919402 2.499282 -0.132284 10 1 0 -4.047829 1.242030 0.138199 11 6 0 0.637234 1.333005 -0.331453 12 6 0 0.637234 -1.333005 -0.331452 13 16 0 1.720019 0.000000 0.148066 14 8 0 1.867825 0.000001 1.585734 15 8 0 2.907114 0.000000 -0.676856 16 1 0 0.864769 1.726879 -1.342043 17 1 0 0.723678 2.217245 0.329989 18 1 0 0.864770 -1.726880 -1.342041 19 1 0 0.723679 -2.217244 0.329991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 1.089472 2.158874 3.396291 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430466 3.910300 9 H 3.415284 3.910300 3.430466 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396291 2.158874 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 C 3.818714 2.558962 1.492421 2.453298 3.751242 13 S 4.884158 3.907642 2.573232 2.573232 3.907642 14 O 5.268246 4.387023 3.259625 3.259625 4.387023 15 O 6.099025 5.051527 3.716726 3.716726 5.051527 16 H 4.851425 4.361126 3.098950 2.166074 3.045133 17 H 4.827972 4.509135 3.318099 2.168747 2.796082 18 H 4.326452 3.045133 2.166074 3.098950 4.361126 19 H 4.137997 2.796082 2.168747 3.318099 4.509135 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 C 3.818714 5.366675 4.611126 2.817136 4.709423 12 C 4.278057 4.709423 2.817136 4.611126 5.366675 13 S 4.884158 5.900068 4.423843 4.423843 5.900068 14 O 5.268246 6.215542 4.851915 4.851915 6.215542 15 O 6.099025 7.111834 5.462437 5.462437 7.111834 16 H 4.326452 5.927830 5.203419 3.132368 5.153622 17 H 4.137997 5.896665 5.426343 2.697983 4.873921 18 H 4.851425 5.153622 3.132368 5.203419 5.927830 19 H 4.827972 4.873921 2.697983 5.426343 5.896665 11 12 13 14 15 11 C 0.000000 12 C 2.666010 0.000000 13 S 1.783049 1.783049 0.000000 14 O 2.639481 2.639481 1.445245 0.000000 15 O 2.654912 2.654912 1.445576 2.489866 0.000000 16 H 1.108242 3.230473 2.435978 3.544024 2.756040 17 H 1.107637 3.612375 2.437614 2.793230 3.270673 18 H 3.230473 1.108242 2.435978 3.544024 2.756040 19 H 3.612375 1.107637 2.437614 2.793231 3.270673 16 17 18 19 16 H 0.000000 17 H 1.748158 0.000000 18 H 3.453759 4.286224 0.000000 19 H 4.286224 4.434489 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054459 0.6942425 0.6178492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102406581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.982982764894E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276976 -0.000011027 -0.000882941 2 6 -0.000196949 0.000029709 -0.000119528 3 6 -0.000120227 -0.000003572 0.000569499 4 6 -0.000120227 0.000003574 0.000569505 5 6 -0.000196948 -0.000029709 -0.000119526 6 6 -0.000276978 0.000011025 -0.000882948 7 1 -0.000018279 0.000003750 -0.000127451 8 1 -0.000016013 0.000002561 -0.000010946 9 1 -0.000016013 -0.000002561 -0.000010946 10 1 -0.000018279 -0.000003750 -0.000127452 11 6 -0.000123935 0.000084881 0.000999491 12 6 -0.000123935 -0.000084880 0.000999488 13 16 0.000462316 0.000000004 0.000151678 14 8 0.001945341 -0.000000003 -0.000169002 15 8 -0.000824284 -0.000000001 -0.001334197 16 1 -0.000020116 0.000060864 0.000123072 17 1 -0.000019191 -0.000045082 0.000124565 18 1 -0.000020115 -0.000060866 0.000123073 19 1 -0.000019192 0.000045083 0.000124567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945341 RMS 0.000442460 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 = 0.008587388 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40892 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115491 -0.697538 0.005038 2 6 0 -1.915144 -1.410894 -0.136289 3 6 0 -0.719079 -0.710974 -0.260759 4 6 0 -0.719079 0.710973 -0.260760 5 6 0 -1.915145 1.410893 -0.136290 6 6 0 -3.115491 0.697537 0.005037 7 1 0 -4.051963 -1.242061 0.121053 8 1 0 -1.921530 -2.499175 -0.133795 9 1 0 -1.921532 2.499174 -0.133797 10 1 0 -4.051963 1.242059 0.121052 11 6 0 0.635713 1.333900 -0.319951 12 6 0 0.635714 -1.333900 -0.319950 13 16 0 1.721811 0.000000 0.148654 14 8 0 1.884585 0.000001 1.584729 15 8 0 2.900348 0.000000 -0.688608 16 1 0 0.862473 1.736190 -1.327514 17 1 0 0.721153 2.213105 0.348495 18 1 0 0.862474 -1.736191 -1.327513 19 1 0 0.721154 -2.213104 0.348497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391386 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430285 2.821787 2.438931 1.391386 0.000000 6 C 1.395075 2.430285 2.792372 2.411144 1.403453 7 H 1.089469 2.158871 3.396461 3.881782 3.416194 8 H 2.165804 1.088302 2.158627 3.430314 3.910074 9 H 3.415228 3.910074 3.430314 2.158627 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278305 3.751600 2.453666 1.492315 2.558620 12 C 3.818653 2.558620 1.492315 2.453666 3.751600 13 S 4.889445 3.911427 2.575082 2.575082 3.911427 14 O 5.289871 4.403461 3.269614 3.269614 4.403461 15 O 6.095738 5.048232 3.713326 3.713326 5.048232 16 H 4.850044 4.363292 3.102883 2.165720 3.039736 17 H 4.828006 4.507599 3.315976 2.168378 2.797968 18 H 4.321886 3.039736 2.165720 3.102883 4.363292 19 H 4.139414 2.797968 2.168378 3.315976 4.507599 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998348 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 C 3.818653 5.366970 4.611574 2.816384 4.709271 12 C 4.278305 4.709271 2.816384 4.611574 5.366970 13 S 4.889445 5.905924 4.427142 4.427142 5.905924 14 O 5.289871 6.239203 4.866797 4.866797 6.239203 15 O 6.095738 7.108649 5.459323 5.459323 7.108649 16 H 4.321886 5.926213 5.207106 3.123746 5.147251 17 H 4.139414 5.896824 5.424201 2.701522 4.876197 18 H 4.850044 5.147251 3.123746 5.207106 5.926213 19 H 4.828006 4.876197 2.701522 5.424201 5.896824 11 12 13 14 15 11 C 0.000000 12 C 2.667800 0.000000 13 S 1.782831 1.782831 0.000000 14 O 2.639464 2.639464 1.445270 0.000000 15 O 2.654010 2.654010 1.445669 2.489947 0.000000 16 H 1.108351 3.239145 2.435546 3.541218 2.752361 17 H 1.107755 3.610452 2.437024 2.789207 3.274494 18 H 3.239145 1.108351 2.435546 3.541218 2.752361 19 H 3.610452 1.107755 2.437024 2.789207 3.274494 16 17 18 19 16 H 0.000000 17 H 1.748264 0.000000 18 H 3.472381 4.292542 0.000000 19 H 4.292541 4.426210 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069845 0.6930867 0.6167285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443599304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985231514190E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253685 -0.000010908 -0.000845890 2 6 -0.000183388 0.000029022 -0.000116328 3 6 -0.000114783 -0.000004027 0.000543758 4 6 -0.000114783 0.000004027 0.000543752 5 6 -0.000183389 -0.000029023 -0.000116332 6 6 -0.000253684 0.000010907 -0.000845884 7 1 -0.000015745 0.000003720 -0.000121915 8 1 -0.000014887 0.000002504 -0.000010626 9 1 -0.000014887 -0.000002504 -0.000010627 10 1 -0.000015745 -0.000003720 -0.000121913 11 6 -0.000117999 0.000080712 0.000964175 12 6 -0.000117999 -0.000080711 0.000964177 13 16 0.000432199 -0.000000004 0.000146117 14 8 0.001860013 0.000000002 -0.000182622 15 8 -0.000815790 0.000000000 -0.001269374 16 1 -0.000019180 0.000058076 0.000120335 17 1 -0.000018544 -0.000045097 0.000119434 18 1 -0.000019181 -0.000058074 0.000120334 19 1 -0.000018543 0.000045096 0.000119431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860013 RMS 0.000424109 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 = 0.009039905 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65322 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118598 -0.697556 -0.005053 2 6 0 -1.917247 -1.410780 -0.137700 3 6 0 -0.720251 -0.710895 -0.254283 4 6 0 -0.720251 0.710894 -0.254283 5 6 0 -1.917247 1.410779 -0.137702 6 6 0 -3.118598 0.697554 -0.005054 7 1 0 -4.055903 -1.242089 0.103947 8 1 0 -1.923591 -2.499068 -0.135326 9 1 0 -1.923593 2.499067 -0.135329 10 1 0 -4.055904 1.242087 0.103946 11 6 0 0.634199 1.334782 -0.308384 12 6 0 0.634200 -1.334782 -0.308383 13 16 0 1.723544 0.000000 0.149242 14 8 0 1.901298 0.000001 1.583567 15 8 0 2.893378 0.000000 -0.700288 16 1 0 0.860221 1.745543 -1.312807 17 1 0 0.718616 2.208833 0.367106 18 1 0 0.860222 -1.745544 -1.312806 19 1 0 0.718617 -2.208833 0.367108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 1.089467 2.158866 3.396627 3.881887 3.416131 8 H 2.165747 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881887 3.396627 2.158866 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 C 3.818580 2.558278 1.492212 2.454028 3.751948 13 S 4.894561 3.915098 2.576885 2.576885 3.915098 14 O 5.311276 4.419768 3.279570 3.279570 4.419768 15 O 6.092109 5.044692 3.709798 3.709798 5.044692 16 H 4.848706 4.365498 3.106839 2.165378 3.034348 17 H 4.828023 4.506018 3.313800 2.168014 2.799910 18 H 4.317349 3.034348 2.165378 3.106839 4.365498 19 H 4.140855 2.799910 2.168014 3.313800 4.506018 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165747 4.312801 4.998135 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 C 3.818580 5.367247 4.612011 2.815636 4.709106 12 C 4.278538 4.709106 2.815636 4.612011 5.367247 13 S 4.894561 5.911586 4.430341 4.430340 5.911586 14 O 5.311276 6.262612 4.881569 4.881569 6.262612 15 O 6.092109 7.105075 5.455980 5.455980 7.105075 16 H 4.317349 5.924645 5.210834 3.115104 5.140909 17 H 4.140855 5.896961 5.421995 2.705169 4.878513 18 H 4.848706 5.140909 3.115104 5.210834 5.924645 19 H 4.828023 4.878513 2.705169 5.421995 5.896961 11 12 13 14 15 11 C 0.000000 12 C 2.669563 0.000000 13 S 1.782620 1.782620 0.000000 14 O 2.639443 2.639443 1.445298 0.000000 15 O 2.653134 2.653134 1.445757 2.490024 0.000000 16 H 1.108457 3.247823 2.435125 3.538325 2.748786 17 H 1.107872 3.608410 2.436450 2.785221 3.278394 18 H 3.247823 1.108457 2.435125 3.538325 2.748786 19 H 3.608410 1.107872 2.436450 2.785221 3.278394 16 17 18 19 16 H 0.000000 17 H 1.748371 0.000000 18 H 3.491086 4.298750 0.000000 19 H 4.298750 4.417666 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084533 0.6919693 0.6156452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805897219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.987387493299E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231600 -0.000010787 -0.000809581 2 6 -0.000170392 0.000028354 -0.000113032 3 6 -0.000109446 -0.000004498 0.000518704 4 6 -0.000109446 0.000004499 0.000518709 5 6 -0.000170391 -0.000028353 -0.000113030 6 6 -0.000231601 0.000010786 -0.000809588 7 1 -0.000013354 0.000003689 -0.000116505 8 1 -0.000013808 0.000002451 -0.000010302 9 1 -0.000013808 -0.000002451 -0.000010301 10 1 -0.000013354 -0.000003689 -0.000116507 11 6 -0.000112150 0.000076552 0.000929086 12 6 -0.000112150 -0.000076551 0.000929083 13 16 0.000403494 0.000000004 0.000140581 14 8 0.001776297 -0.000000003 -0.000195040 15 8 -0.000805916 -0.000000001 -0.001206040 16 1 -0.000018291 0.000055288 0.000117591 17 1 -0.000017896 -0.000045059 0.000114290 18 1 -0.000018290 -0.000055289 0.000117592 19 1 -0.000017897 0.000045060 0.000114292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776297 RMS 0.000406142 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 = 0.009533409 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89753 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121568 -0.697573 -0.015131 2 6 0 -1.919281 -1.410668 -0.139131 3 6 0 -0.721409 -0.710818 -0.247834 4 6 0 -0.721410 0.710817 -0.247835 5 6 0 -1.919282 1.410667 -0.139132 6 6 0 -3.121569 0.697572 -0.015132 7 1 0 -4.059652 -1.242116 0.086884 8 1 0 -1.925583 -2.498964 -0.136875 9 1 0 -1.925584 2.498963 -0.136878 10 1 0 -4.059653 1.242114 0.086883 11 6 0 0.632691 1.335648 -0.296755 12 6 0 0.632692 -1.335648 -0.296753 13 16 0 1.725217 0.000000 0.149831 14 8 0 1.917961 0.000001 1.582249 15 8 0 2.886204 0.000000 -0.711893 16 1 0 0.858011 1.754933 -1.297922 17 1 0 0.716067 2.204428 0.385818 18 1 0 0.858012 -1.754934 -1.297920 19 1 0 0.716068 -2.204427 0.385820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 1.089466 2.158861 3.396789 3.881990 3.416069 8 H 2.165690 1.088317 2.158660 3.430021 3.909637 9 H 3.415120 3.909637 3.430021 2.158660 1.088317 10 H 2.157034 3.416069 3.881990 3.396789 2.158861 11 C 4.278757 3.752287 2.454385 1.492111 2.557936 12 C 3.818497 2.557936 1.492111 2.454385 3.752287 13 S 4.899505 3.918654 2.578639 2.578639 3.918654 14 O 5.332456 4.435940 3.289490 3.289490 4.435940 15 O 6.088137 5.040905 3.706141 3.706141 5.040905 16 H 4.847411 4.367743 3.110817 2.165048 3.028972 17 H 4.828024 4.504392 3.311572 2.167655 2.801909 18 H 4.312844 3.028972 2.165048 3.110817 4.367743 19 H 4.142321 2.801909 2.167655 3.311572 4.504392 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997927 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612438 2.814895 4.708930 12 C 4.278757 4.708930 2.814895 4.612438 5.367507 13 S 4.899505 5.917054 4.433438 4.433438 5.917054 14 O 5.332456 6.285764 4.896228 4.896228 6.285764 15 O 6.088137 7.101113 5.452409 5.452409 7.101113 16 H 4.312844 5.923125 5.214602 3.106447 5.134597 17 H 4.142321 5.897077 5.419725 2.708927 4.880872 18 H 4.847411 5.134597 3.106446 5.214602 5.923125 19 H 4.828024 4.880872 2.708927 5.419725 5.897077 11 12 13 14 15 11 C 0.000000 12 C 2.671296 0.000000 13 S 1.782416 1.782416 0.000000 14 O 2.639418 2.639418 1.445328 0.000000 15 O 2.652285 2.652285 1.445842 2.490097 0.000000 16 H 1.108560 3.256501 2.434712 3.535345 2.745320 17 H 1.107986 3.606243 2.435893 2.781275 3.282371 18 H 3.256501 1.108560 2.434712 3.535345 2.745320 19 H 3.606243 1.107986 2.435893 2.781275 3.282371 16 17 18 19 16 H 0.000000 17 H 1.748477 0.000000 18 H 3.509867 4.304842 0.000000 19 H 4.304842 4.408855 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098540 0.6908904 0.6145992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189336506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.989452521349E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210689 -0.000010663 -0.000774038 2 6 -0.000157946 0.000027702 -0.000109641 3 6 -0.000104213 -0.000004956 0.000494348 4 6 -0.000104213 0.000004957 0.000494343 5 6 -0.000157947 -0.000027702 -0.000109644 6 6 -0.000210688 0.000010662 -0.000774033 7 1 -0.000011102 0.000003660 -0.000111224 8 1 -0.000012777 0.000002399 -0.000009969 9 1 -0.000012777 -0.000002399 -0.000009970 10 1 -0.000011101 -0.000003660 -0.000111223 11 6 -0.000106432 0.000072463 0.000894228 12 6 -0.000106432 -0.000072462 0.000894228 13 16 0.000376164 -0.000000004 0.000135062 14 8 0.001694223 0.000000002 -0.000206210 15 8 -0.000794686 0.000000000 -0.001144211 16 1 -0.000017442 0.000052496 0.000114819 17 1 -0.000017249 -0.000044973 0.000109159 18 1 -0.000017443 -0.000052494 0.000114819 19 1 -0.000017248 0.000044972 0.000109157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694223 RMS 0.000388556 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 = 0.010063856 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14183 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124403 -0.697591 -0.025197 2 6 0 -1.921247 -1.410559 -0.140579 3 6 0 -0.722555 -0.710742 -0.241413 4 6 0 -0.722555 0.710741 -0.241414 5 6 0 -1.921247 1.410558 -0.140581 6 6 0 -3.124403 0.697589 -0.025197 7 1 0 -4.063210 -1.242142 0.069863 8 1 0 -1.927505 -2.498863 -0.138441 9 1 0 -1.927506 2.498862 -0.138443 10 1 0 -4.063210 1.242140 0.069862 11 6 0 0.631190 1.336499 -0.285063 12 6 0 0.631191 -1.336499 -0.285062 13 16 0 1.726832 0.000000 0.150420 14 8 0 1.934570 0.000001 1.580774 15 8 0 2.878826 0.000000 -0.723421 16 1 0 0.855844 1.764357 -1.282859 17 1 0 0.713509 2.199887 0.404624 18 1 0 0.855845 -1.764358 -1.282857 19 1 0 0.713510 -2.199886 0.404626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429879 3.909427 9 H 3.415069 3.909427 3.429879 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 C 3.818405 2.557596 1.492013 2.454735 3.752617 13 S 4.904279 3.922096 2.580345 2.580345 3.922096 14 O 5.353409 4.451973 3.299369 3.299369 4.451973 15 O 6.083823 5.036872 3.702355 3.702355 5.036872 16 H 4.846160 4.370026 3.114814 2.164730 3.023609 17 H 4.828010 4.502722 3.309290 2.167302 2.803966 18 H 4.308372 3.023609 2.164730 3.114814 4.370026 19 H 4.143816 2.803966 2.167302 3.309290 4.502722 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484283 4.312741 2.486759 0.000000 11 C 3.818405 5.367751 4.612853 2.814163 4.708744 12 C 4.278963 4.708744 2.814163 4.612853 5.367751 13 S 4.904279 5.922330 4.436433 4.436433 5.922330 14 O 5.353409 6.308656 4.910769 4.910769 6.308656 15 O 6.083823 7.096765 5.448609 5.448609 7.096765 16 H 4.308372 5.921654 5.218407 3.097777 5.128319 17 H 4.143816 5.897174 5.417391 2.712797 4.883276 18 H 4.846160 5.128319 3.097777 5.218407 5.921654 19 H 4.828010 4.883276 2.712797 5.417391 5.897174 11 12 13 14 15 11 C 0.000000 12 C 2.672997 0.000000 13 S 1.782219 1.782219 0.000000 14 O 2.639389 2.639389 1.445360 0.000000 15 O 2.651463 2.651463 1.445922 2.490167 0.000000 16 H 1.108660 3.265175 2.434309 3.532278 2.741966 17 H 1.108099 3.603951 2.435353 2.777376 3.286425 18 H 3.265175 1.108660 2.434309 3.532278 2.741966 19 H 3.603951 1.108099 2.435353 2.777376 3.286425 16 17 18 19 16 H 0.000000 17 H 1.748583 0.000000 18 H 3.528714 4.310810 0.000000 19 H 4.310810 4.399773 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111884 0.6898497 0.6135902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593923525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.991428406840E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190916 -0.000010533 -0.000739229 2 6 -0.000146047 0.000027069 -0.000106174 3 6 -0.000099095 -0.000005410 0.000470657 4 6 -0.000099095 0.000005411 0.000470662 5 6 -0.000146047 -0.000027068 -0.000106172 6 6 -0.000190917 0.000010532 -0.000739235 7 1 -0.000008983 0.000003632 -0.000106064 8 1 -0.000011793 0.000002349 -0.000009632 9 1 -0.000011793 -0.000002349 -0.000009631 10 1 -0.000008983 -0.000003632 -0.000106066 11 6 -0.000100838 0.000068448 0.000859619 12 6 -0.000100838 -0.000068447 0.000859617 13 16 0.000350186 0.000000005 0.000129579 14 8 0.001613794 -0.000000003 -0.000216161 15 8 -0.000782162 -0.000000001 -0.001083883 16 1 -0.000016636 0.000049699 0.000112017 17 1 -0.000016600 -0.000044833 0.000104037 18 1 -0.000016635 -0.000049701 0.000112018 19 1 -0.000016601 0.000044833 0.000104039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613794 RMS 0.000371344 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 = 0.010634901 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38614 # 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 -3.127101 -0.697608 -0.035249 2 6 0 -1.923143 -1.410453 -0.142045 3 6 0 -0.723686 -0.710668 -0.235020 4 6 0 -0.723686 0.710667 -0.235020 5 6 0 -1.923143 1.410452 -0.142046 6 6 0 -3.127102 0.697607 -0.035250 7 1 0 -4.066577 -1.242167 0.052883 8 1 0 -1.929357 -2.498764 -0.140023 9 1 0 -1.929358 2.498763 -0.140025 10 1 0 -4.066578 1.242166 0.052882 11 6 0 0.629696 1.337331 -0.273312 12 6 0 0.629696 -1.337331 -0.273311 13 16 0 1.728387 0.000000 0.151010 14 8 0 1.951124 0.000001 1.579139 15 8 0 2.871246 0.000000 -0.734870 16 1 0 0.853718 1.773808 -1.267619 17 1 0 0.710941 2.195209 0.423519 18 1 0 0.853719 -1.773809 -1.267618 19 1 0 0.710942 -2.195208 0.423522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397102 3.882187 3.415948 8 H 2.165579 1.088331 2.158693 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158693 1.088331 10 H 2.157106 3.415948 3.882187 3.397102 2.158849 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 C 3.818304 2.557257 1.491917 2.455078 3.752937 13 S 4.908882 3.925421 2.582001 2.582001 3.925421 14 O 5.374131 4.467863 3.309204 3.309204 4.467863 15 O 6.079170 5.032593 3.698437 3.698437 5.032593 16 H 4.844952 4.372344 3.118828 2.164425 3.018261 17 H 4.827984 4.501007 3.306954 2.166955 2.806084 18 H 4.303937 3.018261 2.164425 3.118828 4.372344 19 H 4.145341 2.806084 2.166955 3.306954 4.501007 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997528 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367979 4.613258 2.813440 4.708550 12 C 4.279156 4.708550 2.813440 4.613258 5.367979 13 S 4.908882 5.927413 4.439326 4.439326 5.927413 14 O 5.374131 6.331285 4.925188 4.925188 6.331285 15 O 6.079170 7.092033 5.444581 5.444581 7.092033 16 H 4.303937 5.920232 5.222246 3.089100 5.122078 17 H 4.145341 5.897254 5.414992 2.716782 4.885729 18 H 4.844952 5.122078 3.089100 5.222247 5.920232 19 H 4.827984 4.885729 2.716782 5.414992 5.897254 11 12 13 14 15 11 C 0.000000 12 C 2.674663 0.000000 13 S 1.782029 1.782029 0.000000 14 O 2.639356 2.639356 1.445394 0.000000 15 O 2.650668 2.650668 1.445998 2.490234 0.000000 16 H 1.108758 3.273840 2.433916 3.529125 2.738729 17 H 1.108210 3.601530 2.434831 2.773527 3.290551 18 H 3.273840 1.108758 2.433916 3.529125 2.738729 19 H 3.601530 1.108210 2.434831 2.773527 3.290551 16 17 18 19 16 H 0.000000 17 H 1.748689 0.000000 18 H 3.547618 4.316646 0.000000 19 H 4.316646 4.390418 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124581 0.6888471 0.6126182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019659966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.993316918871E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172260 -0.000010381 -0.000705164 2 6 -0.000134667 0.000026453 -0.000102632 3 6 -0.000094106 -0.000005879 0.000447636 4 6 -0.000094107 0.000005879 0.000447628 5 6 -0.000134668 -0.000026453 -0.000102635 6 6 -0.000172259 0.000010381 -0.000705156 7 1 -0.000006994 0.000003604 -0.000101030 8 1 -0.000010856 0.000002300 -0.000009288 9 1 -0.000010856 -0.000002300 -0.000009289 10 1 -0.000006993 -0.000003604 -0.000101028 11 6 -0.000095361 0.000064504 0.000825270 12 6 -0.000095361 -0.000064504 0.000825272 13 16 0.000325528 -0.000000005 0.000124135 14 8 0.001535013 0.000000003 -0.000224931 15 8 -0.000768411 0.000000000 -0.001025033 16 1 -0.000015868 0.000046909 0.000109188 17 1 -0.000015954 -0.000044641 0.000098936 18 1 -0.000015869 -0.000046906 0.000109187 19 1 -0.000015953 0.000044640 0.000098933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535013 RMS 0.000354498 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 = 0.011252125 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63044 # 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 -3.129664 -0.697626 -0.045288 2 6 0 -1.924969 -1.410350 -0.143528 3 6 0 -0.724802 -0.710595 -0.228652 4 6 0 -0.724802 0.710595 -0.228653 5 6 0 -1.924970 1.410349 -0.143529 6 6 0 -3.129665 0.697624 -0.045289 7 1 0 -4.069756 -1.242192 0.035946 8 1 0 -1.931138 -2.498668 -0.141619 9 1 0 -1.931139 2.498667 -0.141621 10 1 0 -4.069757 1.242190 0.035945 11 6 0 0.628209 1.338146 -0.261503 12 6 0 0.628209 -1.338146 -0.261502 13 16 0 1.729884 0.000000 0.151599 14 8 0 1.967619 0.000001 1.577345 15 8 0 2.863466 0.000000 -0.746238 16 1 0 0.851633 1.783283 -1.252204 17 1 0 0.708365 2.190394 0.442498 18 1 0 0.851633 -1.783284 -1.252203 19 1 0 0.708366 -2.190393 0.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 1.089460 2.158842 3.397252 3.882281 3.415888 8 H 2.165526 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415888 3.882281 3.397252 2.158842 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 C 3.818197 2.556922 1.491824 2.455414 3.753247 13 S 4.913314 3.928630 2.583606 2.583606 3.928630 14 O 5.394619 4.483607 3.318991 3.318991 4.483607 15 O 6.074176 5.028066 3.694388 3.694388 5.028067 16 H 4.843788 4.374697 3.122857 2.164132 3.012932 17 H 4.827946 4.499248 3.304565 2.166614 2.808264 18 H 4.299538 3.012932 2.164132 3.122857 4.374697 19 H 4.146899 2.808264 2.166615 3.304565 4.499248 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165526 4.312684 4.997336 0.000000 10 H 1.089460 2.484382 4.312684 2.486755 0.000000 11 C 3.818197 5.368192 4.613650 2.812729 4.708350 12 C 4.279337 4.708350 2.812729 4.613650 5.368192 13 S 4.913314 5.932305 4.442117 4.442117 5.932304 14 O 5.394619 6.353648 4.939483 4.939483 6.353648 15 O 6.074176 7.086919 5.440325 5.440325 7.086919 16 H 4.299538 5.918859 5.226119 3.080420 5.115876 17 H 4.146899 5.897319 5.412529 2.720884 4.888233 18 H 4.843788 5.115876 3.080420 5.226119 5.918859 19 H 4.827946 4.888233 2.720884 5.412529 5.897319 11 12 13 14 15 11 C 0.000000 12 C 2.676291 0.000000 13 S 1.781846 1.781846 0.000000 14 O 2.639320 2.639320 1.445431 0.000000 15 O 2.649901 2.649901 1.446070 2.490297 0.000000 16 H 1.108853 3.282488 2.433534 3.525886 2.735612 17 H 1.108318 3.598976 2.434326 2.769732 3.294750 18 H 3.282488 1.108853 2.433534 3.525886 2.735612 19 H 3.598976 1.108318 2.434326 2.769732 3.294750 16 17 18 19 16 H 0.000000 17 H 1.748794 0.000000 18 H 3.566568 4.322343 0.000000 19 H 4.322344 4.380787 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136647 0.6878825 0.6116831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466551795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.995119793089E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154646 -0.000010280 -0.000671815 2 6 -0.000123872 0.000025860 -0.000099020 3 6 -0.000089218 -0.000006286 0.000425232 4 6 -0.000089217 0.000006287 0.000425245 5 6 -0.000123872 -0.000025860 -0.000099015 6 6 -0.000154647 0.000010279 -0.000671827 7 1 -0.000005130 0.000003577 -0.000096109 8 1 -0.000009964 0.000002252 -0.000008942 9 1 -0.000009964 -0.000002252 -0.000008940 10 1 -0.000005130 -0.000003577 -0.000096112 11 6 -0.000090017 0.000060664 0.000791197 12 6 -0.000090017 -0.000060662 0.000791194 13 16 0.000302179 0.000000006 0.000118716 14 8 0.001457879 -0.000000005 -0.000232502 15 8 -0.000753478 -0.000000001 -0.000967663 16 1 -0.000015138 0.000044115 0.000106325 17 1 -0.000015305 -0.000044391 0.000093852 18 1 -0.000015136 -0.000044120 0.000106327 19 1 -0.000015307 0.000044393 0.000093856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457879 RMS 0.000338014 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 = 0.011916682 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87475 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132092 -0.697643 -0.055313 2 6 0 -1.926724 -1.410250 -0.145026 3 6 0 -0.725903 -0.710525 -0.222311 4 6 0 -0.725903 0.710524 -0.222312 5 6 0 -1.926725 1.410249 -0.145027 6 6 0 -3.132093 0.697641 -0.055314 7 1 0 -4.072747 -1.242215 0.019049 8 1 0 -1.932848 -2.498575 -0.143230 9 1 0 -1.932849 2.498574 -0.143232 10 1 0 -4.072747 1.242213 0.019048 11 6 0 0.626729 1.338940 -0.249638 12 6 0 0.626730 -1.338940 -0.249636 13 16 0 1.731321 0.000000 0.152187 14 8 0 1.984051 0.000001 1.575391 15 8 0 2.855485 0.000000 -0.757522 16 1 0 0.849587 1.792777 -1.236616 17 1 0 0.705783 2.185439 0.461555 18 1 0 0.849588 -1.792778 -1.236614 19 1 0 0.705784 -2.185438 0.461557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397398 3.882371 3.415831 8 H 2.165473 1.088344 2.158725 3.429474 3.908830 9 H 3.414926 3.908830 3.429474 2.158725 1.088344 10 H 2.157175 3.415831 3.882371 3.397398 2.158835 11 C 4.279506 3.753547 2.455742 1.491733 2.556591 12 C 3.818084 2.556591 1.491733 2.455742 3.753547 13 S 4.917575 3.931722 2.585158 2.585158 3.931722 14 O 5.414870 4.499201 3.328728 3.328728 4.499200 15 O 6.068845 5.023294 3.690208 3.690208 5.023294 16 H 4.842668 4.377083 3.126899 2.163851 3.007624 17 H 4.827898 4.497446 3.302121 2.166281 2.810509 18 H 4.295180 3.007624 2.163851 3.126900 4.377083 19 H 4.148492 2.810509 2.166281 3.302121 4.497446 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368392 4.614031 2.812030 4.708145 12 C 4.279506 4.708145 2.812030 4.614031 5.368392 13 S 4.917575 5.937005 4.444804 4.444804 5.937005 14 O 5.414870 6.375743 4.953649 4.953649 6.375743 15 O 6.068845 7.081423 5.435840 5.435841 7.081423 16 H 4.295180 5.917537 5.230023 3.071740 5.109715 17 H 4.148492 5.897370 5.410003 2.725105 4.890791 18 H 4.842668 5.109715 3.071740 5.230023 5.917537 19 H 4.827898 4.890791 2.725105 5.410003 5.897370 11 12 13 14 15 11 C 0.000000 12 C 2.677881 0.000000 13 S 1.781669 1.781669 0.000000 14 O 2.639282 2.639282 1.445469 0.000000 15 O 2.649162 2.649162 1.446138 2.490357 0.000000 16 H 1.108945 3.291116 2.433161 3.522560 2.732618 17 H 1.108424 3.596289 2.433840 2.765997 3.299016 18 H 3.291116 1.108945 2.433161 3.522560 2.732618 19 H 3.596289 1.108424 2.433840 2.765997 3.299017 16 17 18 19 16 H 0.000000 17 H 1.748899 0.000000 18 H 3.585554 4.327894 0.000000 19 H 4.327894 4.370878 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148099 0.6869558 0.6107846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934599340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.996838728693E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138070 -0.000010176 -0.000639196 2 6 -0.000113590 0.000025286 -0.000095342 3 6 -0.000084451 -0.000006684 0.000403461 4 6 -0.000084451 0.000006684 0.000403451 5 6 -0.000113591 -0.000025286 -0.000095346 6 6 -0.000138068 0.000010176 -0.000639187 7 1 -0.000003387 0.000003550 -0.000091311 8 1 -0.000009118 0.000002206 -0.000008591 9 1 -0.000009118 -0.000002206 -0.000008593 10 1 -0.000003386 -0.000003550 -0.000091309 11 6 -0.000084796 0.000056920 0.000757399 12 6 -0.000084795 -0.000056921 0.000757402 13 16 0.000280076 -0.000000005 0.000113325 14 8 0.001382392 0.000000004 -0.000238868 15 8 -0.000737391 0.000000000 -0.000911771 16 1 -0.000014466 0.000041335 0.000103438 17 1 -0.000014662 -0.000044089 0.000088802 18 1 -0.000014468 -0.000041331 0.000103437 19 1 -0.000014661 0.000044088 0.000088798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382392 RMS 0.000321880 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 = 0.012634278 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11905 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134385 -0.697660 -0.065325 2 6 0 -1.928409 -1.410154 -0.146539 3 6 0 -0.726987 -0.710456 -0.215995 4 6 0 -0.726988 0.710455 -0.215995 5 6 0 -1.928409 1.410153 -0.146541 6 6 0 -3.134385 0.697658 -0.065325 7 1 0 -4.075551 -1.242237 0.002194 8 1 0 -1.934486 -2.498485 -0.144854 9 1 0 -1.934487 2.498484 -0.144856 10 1 0 -4.075551 1.242236 0.002193 11 6 0 0.625258 1.339714 -0.237718 12 6 0 0.625258 -1.339714 -0.237716 13 16 0 1.732699 0.000000 0.152775 14 8 0 2.000417 0.000001 1.573276 15 8 0 2.847305 0.000000 -0.768720 16 1 0 0.847581 1.802283 -1.220854 17 1 0 0.703195 2.180345 0.480683 18 1 0 0.847581 -1.802284 -1.220852 19 1 0 0.703196 -2.180344 0.480685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397540 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397540 2.158828 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 C 3.817967 2.556265 1.491645 2.456061 3.753838 13 S 4.921667 3.934696 2.586657 2.586657 3.934696 14 O 5.434882 4.514640 3.338409 3.338409 4.514640 15 O 6.063176 5.018275 3.685894 3.685894 5.018275 16 H 4.841592 4.379500 3.130953 2.163584 3.002338 17 H 4.827842 4.495601 3.299623 2.165954 2.812818 18 H 4.290862 3.002338 2.163584 3.130953 4.379500 19 H 4.150121 2.812818 2.165954 3.299623 4.495601 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817967 5.368578 4.614400 2.811346 4.707936 12 C 4.279664 4.707936 2.811346 4.614400 5.368578 13 S 4.921667 5.941515 4.447388 4.447388 5.941515 14 O 5.434882 6.397566 4.967683 4.967682 6.397566 15 O 6.063176 7.075549 5.431129 5.431129 7.075549 16 H 4.290862 5.916264 5.233955 3.063065 5.103599 17 H 4.150121 5.897409 5.407413 2.729446 4.893405 18 H 4.841592 5.103599 3.063065 5.233955 5.916264 19 H 4.827842 4.893406 2.729446 5.407413 5.897409 11 12 13 14 15 11 C 0.000000 12 C 2.679428 0.000000 13 S 1.781500 1.781500 0.000000 14 O 2.639241 2.639241 1.445509 0.000000 15 O 2.648450 2.648450 1.446202 2.490414 0.000000 16 H 1.109033 3.299717 2.432800 3.519150 2.729752 17 H 1.108528 3.593465 2.433373 2.762326 3.303350 18 H 3.299717 1.109033 2.432800 3.519150 2.729752 19 H 3.593465 1.108528 2.433373 2.762326 3.303350 16 17 18 19 16 H 0.000000 17 H 1.749002 0.000000 18 H 3.604567 4.333290 0.000000 19 H 4.333290 4.360690 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158953 0.6860669 0.6099227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423805207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998475385516E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122540 -0.000010002 -0.000607245 2 6 -0.000103753 0.000024732 -0.000091631 3 6 -0.000079857 -0.000007152 0.000382288 4 6 -0.000079857 0.000007153 0.000382300 5 6 -0.000103752 -0.000024732 -0.000091625 6 6 -0.000122542 0.000010001 -0.000607255 7 1 -0.000001758 0.000003524 -0.000086625 8 1 -0.000008317 0.000002163 -0.000008241 9 1 -0.000008316 -0.000002163 -0.000008238 10 1 -0.000001758 -0.000003524 -0.000086627 11 6 -0.000079688 0.000053249 0.000723892 12 6 -0.000079689 -0.000053247 0.000723889 13 16 0.000259132 0.000000006 0.000107987 14 8 0.001308545 -0.000000003 -0.000244125 15 8 -0.000720196 -0.000000002 -0.000857329 16 1 -0.000013810 0.000038566 0.000100520 17 1 -0.000014017 -0.000043729 0.000083769 18 1 -0.000013808 -0.000038571 0.000100522 19 1 -0.000014019 0.000043731 0.000083773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308545 RMS 0.000306090 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 = 0.013415576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36336 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136543 -0.697677 -0.075322 2 6 0 -1.930021 -1.410060 -0.148067 3 6 0 -0.728055 -0.710389 -0.209703 4 6 0 -0.728055 0.710389 -0.209703 5 6 0 -1.930022 1.410059 -0.148068 6 6 0 -3.136543 0.697675 -0.075323 7 1 0 -4.078169 -1.242259 -0.014621 8 1 0 -1.936052 -2.498399 -0.146491 9 1 0 -1.936053 2.498397 -0.146493 10 1 0 -4.078169 1.242257 -0.014622 11 6 0 0.623794 1.340466 -0.225745 12 6 0 0.623795 -1.340466 -0.225744 13 16 0 1.734018 0.000000 0.153362 14 8 0 2.016716 0.000001 1.570999 15 8 0 2.838927 0.000000 -0.779830 16 1 0 0.845612 1.811798 -1.204922 17 1 0 0.700603 2.175111 0.499877 18 1 0 0.845613 -1.811799 -1.204920 19 1 0 0.700603 -2.175110 0.499879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165373 1.088356 2.158756 3.429223 3.908463 9 H 3.414840 3.908463 3.429223 2.158756 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754118 2.456372 1.491560 2.555945 12 C 3.817846 2.555945 1.491560 2.456372 3.754118 13 S 4.925588 3.937552 2.588102 2.588102 3.937552 14 O 5.454650 4.529922 3.348033 3.348033 4.529922 15 O 6.057172 5.013009 3.681448 3.681448 5.013009 16 H 4.840560 4.381946 3.135015 2.163329 2.997078 17 H 4.827779 4.493714 3.297071 2.165636 2.815195 18 H 4.286587 2.997078 2.163329 3.135015 4.381946 19 H 4.151790 2.815195 2.165636 3.297071 4.493713 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614756 2.810678 4.707726 12 C 4.279812 4.707726 2.810677 4.614756 5.368752 13 S 4.925588 5.945834 4.449868 4.449868 5.945834 14 O 5.454650 6.419114 4.981581 4.981581 6.419114 15 O 6.057172 7.069297 5.426190 5.426190 7.069297 16 H 4.286586 5.915040 5.237912 3.054399 5.097530 17 H 4.151790 5.897438 5.404760 2.733910 4.896079 18 H 4.840560 5.097530 3.054399 5.237913 5.915040 19 H 4.827779 4.896079 2.733910 5.404759 5.897438 11 12 13 14 15 11 C 0.000000 12 C 2.680931 0.000000 13 S 1.781338 1.781338 0.000000 14 O 2.639198 2.639198 1.445550 0.000000 15 O 2.647767 2.647767 1.446261 2.490468 0.000000 16 H 1.109119 3.308286 2.432449 3.515655 2.727017 17 H 1.108629 3.590501 2.432925 2.758724 3.307746 18 H 3.308286 1.109119 2.432449 3.515655 2.727017 19 H 3.590501 1.108629 2.432925 2.758724 3.307746 16 17 18 19 16 H 0.000000 17 H 1.749103 0.000000 18 H 3.623597 4.338526 0.000000 19 H 4.338526 4.350220 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169225 0.6852156 0.6090972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934158522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100003138088 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107934 -0.000009922 -0.000576001 2 6 -0.000094522 0.000024200 -0.000087840 3 6 -0.000075356 -0.000007505 0.000361706 4 6 -0.000075356 0.000007505 0.000361695 5 6 -0.000094523 -0.000024200 -0.000087846 6 6 -0.000107932 0.000009922 -0.000575991 7 1 -0.000000243 0.000003498 -0.000082058 8 1 -0.000007557 0.000002121 -0.000007883 9 1 -0.000007557 -0.000002121 -0.000007885 10 1 -0.000000243 -0.000003498 -0.000082056 11 6 -0.000074718 0.000049716 0.000690664 12 6 -0.000074718 -0.000049717 0.000690668 13 16 0.000239409 -0.000000006 0.000102732 14 8 0.001236312 0.000000005 -0.000248269 15 8 -0.000701949 0.000000000 -0.000804337 16 1 -0.000013178 0.000035814 0.000097574 17 1 -0.000013378 -0.000043314 0.000078780 18 1 -0.000013180 -0.000035809 0.000097572 19 1 -0.000013377 0.000043313 0.000078775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236312 RMS 0.000290633 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 = 0.014258377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60766 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138567 -0.697693 -0.085305 2 6 0 -1.931561 -1.409970 -0.149608 3 6 0 -0.729106 -0.710325 -0.203434 4 6 0 -0.729106 0.710324 -0.203435 5 6 0 -1.931562 1.409969 -0.149610 6 6 0 -3.138567 0.697692 -0.085306 7 1 0 -4.080602 -1.242279 -0.031396 8 1 0 -1.937546 -2.498315 -0.148139 9 1 0 -1.937547 2.498314 -0.148141 10 1 0 -4.080602 1.242277 -0.031398 11 6 0 0.622340 1.341194 -0.213721 12 6 0 0.622340 -1.341194 -0.213720 13 16 0 1.735278 0.000000 0.153947 14 8 0 2.032943 0.000001 1.568561 15 8 0 2.830353 0.000000 -0.790850 16 1 0 0.843680 1.821316 -1.188821 17 1 0 0.698007 2.169735 0.519130 18 1 0 0.843681 -1.821316 -1.188819 19 1 0 0.698008 -2.169734 0.519132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158771 3.429103 3.908289 9 H 3.414800 3.908289 3.429103 2.158771 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 C 4.279950 3.754388 2.456673 1.491478 2.555632 12 C 3.817723 2.555632 1.491478 2.456673 3.754388 13 S 4.929339 3.940289 2.589492 2.589492 3.940288 14 O 5.474172 4.545043 3.357595 3.357595 4.545043 15 O 6.050832 5.007498 3.676869 3.676869 5.007498 16 H 4.839571 4.384420 3.139083 2.163087 2.991845 17 H 4.827710 4.491785 3.294464 2.165325 2.817639 18 H 4.282355 2.991845 2.163087 3.139083 4.384420 19 H 4.153499 2.817639 2.165325 3.294464 4.491785 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 4.312580 4.996628 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 C 3.817723 5.368914 4.615100 2.810026 4.707514 12 C 4.279950 4.707514 2.810026 4.615100 5.368914 13 S 4.929339 5.949964 4.452244 4.452244 5.949964 14 O 5.474172 6.440384 4.995340 4.995340 6.440384 15 O 6.050832 7.062671 5.421025 5.421025 7.062671 16 H 4.282355 5.913865 5.241893 3.045746 5.091510 17 H 4.153499 5.897459 5.402044 2.738496 4.898813 18 H 4.839571 5.091510 3.045746 5.241893 5.913865 19 H 4.827710 4.898813 2.738497 5.402044 5.897459 11 12 13 14 15 11 C 0.000000 12 C 2.682388 0.000000 13 S 1.781183 1.781183 0.000000 14 O 2.639153 2.639153 1.445593 0.000000 15 O 2.647112 2.647112 1.446316 2.490519 0.000000 16 H 1.109201 3.316818 2.432110 3.512077 2.724415 17 H 1.108727 3.587397 2.432496 2.755195 3.312204 18 H 3.316818 1.109201 2.432110 3.512077 2.724415 19 H 3.587397 1.108727 2.432496 2.755196 3.312204 16 17 18 19 16 H 0.000000 17 H 1.749203 0.000000 18 H 3.642632 4.343593 0.000000 19 H 4.343593 4.339469 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178930 0.6844018 0.6083080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465661980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100150828727 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094306 -0.000009781 -0.000545405 2 6 -0.000085723 0.000023689 -0.000084038 3 6 -0.000071016 -0.000007919 0.000341684 4 6 -0.000071016 0.000007919 0.000341687 5 6 -0.000085722 -0.000023689 -0.000084035 6 6 -0.000094307 0.000009780 -0.000545411 7 1 0.000001169 0.000003475 -0.000077589 8 1 -0.000006841 0.000002080 -0.000007528 9 1 -0.000006841 -0.000002080 -0.000007528 10 1 0.000001168 -0.000003475 -0.000077590 11 6 -0.000069860 0.000046273 0.000657736 12 6 -0.000069861 -0.000046272 0.000657734 13 16 0.000220760 0.000000005 0.000097532 14 8 0.001165693 -0.000000003 -0.000251303 15 8 -0.000682651 -0.000000002 -0.000752779 16 1 -0.000012584 0.000033076 0.000094599 17 1 -0.000012740 -0.000042840 0.000073817 18 1 -0.000012583 -0.000033077 0.000094599 19 1 -0.000012740 0.000042839 0.000073819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165693 RMS 0.000275501 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 = 0.015175500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85197 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140456 -0.697710 -0.095274 2 6 0 -1.933029 -1.409883 -0.151162 3 6 0 -0.730138 -0.710263 -0.197188 4 6 0 -0.730138 0.710262 -0.197189 5 6 0 -1.933029 1.409882 -0.151163 6 6 0 -3.140456 0.697708 -0.095275 7 1 0 -4.082850 -1.242299 -0.048132 8 1 0 -1.938967 -2.498234 -0.149798 9 1 0 -1.938969 2.498233 -0.149800 10 1 0 -4.082851 1.242297 -0.048134 11 6 0 0.620894 1.341898 -0.201649 12 6 0 0.620894 -1.341898 -0.201648 13 16 0 1.736479 0.000000 0.154531 14 8 0 2.049095 0.000001 1.565961 15 8 0 2.821583 0.000000 -0.801778 16 1 0 0.841785 1.830831 -1.172552 17 1 0 0.695410 2.164218 0.538436 18 1 0 0.841786 -1.830832 -1.172550 19 1 0 0.695411 -2.164217 0.538438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420524 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 C 3.817598 2.555327 1.491400 2.456964 3.754647 13 S 4.932920 3.942906 2.590826 2.590826 3.942906 14 O 5.493446 4.560000 3.367092 3.367092 4.559999 15 O 6.044159 5.001741 3.672156 3.672156 5.001741 16 H 4.838625 4.386919 3.143157 2.162857 2.986642 17 H 4.827638 4.489815 3.291803 2.165022 2.820153 18 H 4.278170 2.986642 2.162857 3.143157 4.386919 19 H 4.155251 2.820153 2.165022 3.291803 4.489815 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996467 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 C 3.817598 5.369065 4.615430 2.809394 4.707303 12 C 4.280078 4.707303 2.809394 4.615430 5.369065 13 S 4.932920 5.953904 4.454514 4.454514 5.953904 14 O 5.493446 6.461375 5.008957 5.008957 6.461375 15 O 6.044159 7.055671 5.415635 5.415635 7.055671 16 H 4.278170 5.912739 5.245895 3.037110 5.085541 17 H 4.155251 5.897474 5.399266 2.743208 4.901610 18 H 4.838625 5.085541 3.037110 5.245895 5.912739 19 H 4.827638 4.901610 2.743208 5.399266 5.897474 11 12 13 14 15 11 C 0.000000 12 C 2.683797 0.000000 13 S 1.781035 1.781035 0.000000 14 O 2.639108 2.639108 1.445636 0.000000 15 O 2.646484 2.646484 1.446367 2.490567 0.000000 16 H 1.109279 3.325306 2.431782 3.508417 2.721951 17 H 1.108823 3.584149 2.432086 2.751745 3.316719 18 H 3.325306 1.109279 2.431782 3.508417 2.721951 19 H 3.584149 1.108823 2.432086 2.751745 3.316719 16 17 18 19 16 H 0.000000 17 H 1.749301 0.000000 18 H 3.661663 4.348485 0.000000 19 H 4.348485 4.328434 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188084 0.6836255 0.6075551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018310197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100290762955 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081584 -0.000009657 -0.000515473 2 6 -0.000077426 0.000023199 -0.000080194 3 6 -0.000066808 -0.000008299 0.000322214 4 6 -0.000066807 0.000008299 0.000322209 5 6 -0.000077427 -0.000023199 -0.000080198 6 6 -0.000081583 0.000009657 -0.000515468 7 1 0.000002475 0.000003452 -0.000073225 8 1 -0.000006166 0.000002041 -0.000007168 9 1 -0.000006166 -0.000002041 -0.000007169 10 1 0.000002476 -0.000003452 -0.000073223 11 6 -0.000065131 0.000042956 0.000625098 12 6 -0.000065130 -0.000042956 0.000625098 13 16 0.000203211 -0.000000005 0.000092406 14 8 0.001096663 0.000000003 -0.000253253 15 8 -0.000662354 0.000000001 -0.000702636 16 1 -0.000012016 0.000030362 0.000091595 17 1 -0.000012105 -0.000042308 0.000068898 18 1 -0.000012017 -0.000030360 0.000091594 19 1 -0.000012105 0.000042307 0.000068896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096663 RMS 0.000260684 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 = 0.016174721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09627 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142212 -0.697726 -0.105229 2 6 0 -1.934422 -1.409800 -0.152728 3 6 0 -0.731152 -0.710202 -0.190964 4 6 0 -0.731152 0.710202 -0.190964 5 6 0 -1.934423 1.409799 -0.152729 6 6 0 -3.142212 0.697724 -0.105230 7 1 0 -4.084916 -1.242317 -0.064830 8 1 0 -1.940316 -2.498157 -0.151467 9 1 0 -1.940317 2.498156 -0.151470 10 1 0 -4.084917 1.242315 -0.064831 11 6 0 0.619457 1.342577 -0.189530 12 6 0 0.619458 -1.342577 -0.189529 13 16 0 1.737621 0.000000 0.155112 14 8 0 2.065170 0.000001 1.563198 15 8 0 2.812620 0.000000 -0.812611 16 1 0 0.839925 1.840339 -1.156119 17 1 0 0.692813 2.158559 0.557789 18 1 0 0.839926 -1.840339 -1.156117 19 1 0 0.692814 -2.158558 0.557792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420404 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 C 3.817472 2.555030 1.491324 2.457245 3.754895 13 S 4.936331 3.945403 2.592103 2.592103 3.945403 14 O 5.512468 4.574788 3.376521 3.376521 4.574788 15 O 6.037154 4.995738 3.667309 3.667309 4.995738 16 H 4.837722 4.389442 3.147232 2.162641 2.981470 17 H 4.827563 4.487805 3.289088 2.164728 2.822738 18 H 4.274033 2.981470 2.162641 3.147232 4.389442 19 H 4.157048 2.822738 2.164728 3.289088 4.487805 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996312 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817472 5.369205 4.615748 2.808781 4.707094 12 C 4.280198 4.707094 2.808781 4.615748 5.369205 13 S 4.936331 5.957656 4.456680 4.456680 5.957656 14 O 5.512468 6.482083 5.022429 5.022429 6.482082 15 O 6.037154 7.048300 5.410018 5.410018 7.048300 16 H 4.274033 5.911662 5.249915 3.028497 5.079627 17 H 4.157048 5.897483 5.396426 2.748045 4.904473 18 H 4.837722 5.079627 3.028497 5.249915 5.911662 19 H 4.827563 4.904474 2.748045 5.396426 5.897483 11 12 13 14 15 11 C 0.000000 12 C 2.685155 0.000000 13 S 1.780894 1.780894 0.000000 14 O 2.639063 2.639063 1.445681 0.000000 15 O 2.645885 2.645885 1.446413 2.490613 0.000000 16 H 1.109354 3.333745 2.431467 3.504676 2.719626 17 H 1.108915 3.580757 2.431696 2.748378 3.321288 18 H 3.333745 1.109354 2.431467 3.504676 2.719626 19 H 3.580757 1.108915 2.431696 2.748378 3.321288 16 17 18 19 16 H 0.000000 17 H 1.749396 0.000000 18 H 3.680678 4.353195 0.000000 19 H 4.353195 4.317117 1.749396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196701 0.6828865 0.6068383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592090388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423088204 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069747 -0.000009534 -0.000486158 2 6 -0.000069605 0.000022732 -0.000076328 3 6 -0.000062743 -0.000008669 0.000303254 4 6 -0.000062743 0.000008669 0.000303259 5 6 -0.000069604 -0.000022731 -0.000076325 6 6 -0.000069747 0.000009533 -0.000486163 7 1 0.000003683 0.000003430 -0.000068957 8 1 -0.000005531 0.000002004 -0.000006810 9 1 -0.000005531 -0.000002004 -0.000006809 10 1 0.000003683 -0.000003430 -0.000068959 11 6 -0.000060518 0.000039763 0.000592754 12 6 -0.000060519 -0.000039762 0.000592752 13 16 0.000186725 0.000000005 0.000087356 14 8 0.001029198 -0.000000003 -0.000254147 15 8 -0.000641099 -0.000000001 -0.000653878 16 1 -0.000011478 0.000027668 0.000088562 17 1 -0.000011474 -0.000041717 0.000064017 18 1 -0.000011478 -0.000027670 0.000088562 19 1 -0.000011474 0.000041718 0.000064019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029198 RMS 0.000246170 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 = 0.017269164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34057 # 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 -3.143833 -0.697741 -0.115169 2 6 0 -1.935743 -1.409721 -0.154304 3 6 0 -0.732147 -0.710145 -0.184760 4 6 0 -0.732147 0.710144 -0.184761 5 6 0 -1.935743 1.409720 -0.154305 6 6 0 -3.143834 0.697739 -0.115170 7 1 0 -4.086799 -1.242335 -0.081489 8 1 0 -1.941591 -2.498083 -0.153146 9 1 0 -1.941592 2.498082 -0.153148 10 1 0 -4.086800 1.242333 -0.081491 11 6 0 0.618030 1.343230 -0.177366 12 6 0 0.618030 -1.343230 -0.177365 13 16 0 1.738704 0.000000 0.155692 14 8 0 2.081166 0.000001 1.560273 15 8 0 2.803464 0.000000 -0.823349 16 1 0 0.838100 1.849834 -1.139523 17 1 0 0.690217 2.152758 0.577183 18 1 0 0.838101 -1.849834 -1.139521 19 1 0 0.690218 -2.152757 0.577185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392472 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398173 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428772 3.907807 9 H 3.414690 3.907807 3.428772 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398173 2.158787 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 C 3.817348 2.554743 1.491251 2.457515 3.755133 13 S 4.939573 3.947781 2.593322 2.593322 3.947781 14 O 5.531235 4.589405 3.385879 3.385879 4.589405 15 O 6.029818 4.989490 3.662328 3.662328 4.989490 16 H 4.836862 4.391988 3.151307 2.162438 2.976333 17 H 4.827488 4.485755 3.286319 2.164443 2.825394 18 H 4.269943 2.976333 2.162438 3.151307 4.391988 19 H 4.158892 2.825394 2.164443 3.286319 4.485755 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996165 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817348 5.369334 4.616051 2.808190 4.706888 12 C 4.280309 4.706888 2.808190 4.616051 5.369334 13 S 4.939573 5.961220 4.458741 4.458741 5.961220 14 O 5.531235 6.502505 5.035752 5.035752 6.502505 15 O 6.029818 7.040559 5.404178 5.404178 7.040559 16 H 4.269943 5.910632 5.253951 3.019909 5.073768 17 H 4.158892 5.897490 5.393526 2.753008 4.907404 18 H 4.836862 5.073768 3.019909 5.253951 5.910632 19 H 4.827488 4.907404 2.753008 5.393525 5.897490 11 12 13 14 15 11 C 0.000000 12 C 2.686460 0.000000 13 S 1.780760 1.780760 0.000000 14 O 2.639018 2.639018 1.445727 0.000000 15 O 2.645313 2.645313 1.446456 2.490656 0.000000 16 H 1.109425 3.342130 2.431163 3.500856 2.717445 17 H 1.109005 3.577218 2.431326 2.745098 3.325909 18 H 3.342130 1.109425 2.431163 3.500856 2.717445 19 H 3.577218 1.109005 2.431326 2.745098 3.325909 16 17 18 19 16 H 0.000000 17 H 1.749490 0.000000 18 H 3.699668 4.357716 0.000000 19 H 4.357716 4.305516 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204796 0.6821847 0.6061575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186993742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100547946619 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058779 -0.000009389 -0.000457457 2 6 -0.000062226 0.000022287 -0.000072434 3 6 -0.000058832 -0.000009050 0.000284803 4 6 -0.000058831 0.000009051 0.000284795 5 6 -0.000062227 -0.000022287 -0.000072438 6 6 -0.000058778 0.000009389 -0.000457450 7 1 0.000004795 0.000003408 -0.000064791 8 1 -0.000004935 0.000001969 -0.000006449 9 1 -0.000004935 -0.000001969 -0.000006450 10 1 0.000004796 -0.000003408 -0.000064789 11 6 -0.000056021 0.000036690 0.000560699 12 6 -0.000056021 -0.000036691 0.000560700 13 16 0.000171269 -0.000000005 0.000082380 14 8 0.000963273 0.000000003 -0.000254011 15 8 -0.000618919 0.000000001 -0.000606474 16 1 -0.000010965 0.000025005 0.000085501 17 1 -0.000010848 -0.000041070 0.000059184 18 1 -0.000010966 -0.000025002 0.000085500 19 1 -0.000010847 0.000041068 0.000059180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963273 RMS 0.000231949 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 = 0.018480341 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58488 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145322 -0.697756 -0.125095 2 6 0 -1.936989 -1.409645 -0.155891 3 6 0 -0.733122 -0.710090 -0.178576 4 6 0 -0.733123 0.710089 -0.178577 5 6 0 -1.936989 1.409644 -0.155892 6 6 0 -3.145322 0.697754 -0.125095 7 1 0 -4.088500 -1.242352 -0.098112 8 1 0 -1.942793 -2.498012 -0.154832 9 1 0 -1.942794 2.498011 -0.154835 10 1 0 -4.088501 1.242350 -0.098113 11 6 0 0.616612 1.343855 -0.165159 12 6 0 0.616613 -1.343855 -0.165158 13 16 0 1.739728 0.000000 0.156269 14 8 0 2.097078 0.000001 1.557184 15 8 0 2.794117 0.000000 -0.833988 16 1 0 0.836308 1.859311 -1.122767 17 1 0 0.687624 2.146816 0.596611 18 1 0 0.836309 -1.859311 -1.122766 19 1 0 0.687625 -2.146815 0.596613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907661 9 H 3.414657 3.907661 3.428670 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398285 2.158779 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 C 3.817224 2.554465 1.491182 2.457774 3.755360 13 S 4.942645 3.950037 2.594483 2.594483 3.950037 14 O 5.549746 4.603848 3.395162 3.395162 4.603848 15 O 6.022153 4.982998 3.657213 3.657213 4.982998 16 H 4.836043 4.394553 3.155381 2.162248 2.971233 17 H 4.827413 4.483666 3.283496 2.164168 2.828122 18 H 4.265905 2.971233 2.162248 3.155381 4.394553 19 H 4.160783 2.828122 2.164168 3.283496 4.483667 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996023 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 C 3.817224 5.369455 4.616341 2.807622 4.706685 12 C 4.280412 4.706685 2.807622 4.616341 5.369455 13 S 4.942645 5.964595 4.460696 4.460696 5.964595 14 O 5.549746 6.522639 5.048923 5.048923 6.522639 15 O 6.022153 7.032451 5.398114 5.398114 7.032451 16 H 4.265905 5.909650 5.258000 3.011352 5.067968 17 H 4.160783 5.897496 5.390565 2.758098 4.910404 18 H 4.836043 5.067968 3.011352 5.258000 5.909650 19 H 4.827413 4.910404 2.758098 5.390565 5.897496 11 12 13 14 15 11 C 0.000000 12 C 2.687710 0.000000 13 S 1.780632 1.780632 0.000000 14 O 2.638975 2.638975 1.445774 0.000000 15 O 2.644769 2.644769 1.446494 2.490696 0.000000 16 H 1.109493 3.350456 2.430871 3.496957 2.715408 17 H 1.109091 3.573531 2.430976 2.741911 3.330577 18 H 3.350456 1.109493 2.430871 3.496957 2.715408 19 H 3.573531 1.109091 2.430976 2.741911 3.330577 16 17 18 19 16 H 0.000000 17 H 1.749580 0.000000 18 H 3.718622 4.362043 0.000000 19 H 4.362043 4.293632 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212383 0.6815200 0.6055126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803013469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100665474826 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 -0.000048612 -0.000009299 -0.000429331 2 6 -0.000055359 0.000021866 -0.000068528 3 6 -0.000055040 -0.000009366 0.000266809 4 6 -0.000055040 0.000009367 0.000266822 5 6 -0.000055358 -0.000021866 -0.000068520 6 6 -0.000048613 0.000009298 -0.000429340 7 1 0.000005816 0.000003388 -0.000060713 8 1 -0.000004379 0.000001935 -0.000006091 9 1 -0.000004379 -0.000001935 -0.000006088 10 1 0.000005816 -0.000003388 -0.000060715 11 6 -0.000051648 0.000033765 0.000528933 12 6 -0.000051648 -0.000033763 0.000528930 13 16 0.000156814 0.000000006 0.000077491 14 8 0.000898861 -0.000000004 -0.000252835 15 8 -0.000595825 -0.000000001 -0.000560425 16 1 -0.000010479 0.000022362 0.000082406 17 1 -0.000010224 -0.000040359 0.000054391 18 1 -0.000010477 -0.000022367 0.000082408 19 1 -0.000010226 0.000040362 0.000054396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898861 RMS 0.000218010 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 = 0.019807293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82918 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146677 -0.697770 -0.135006 2 6 0 -1.938160 -1.409573 -0.157487 3 6 0 -0.734078 -0.710037 -0.172411 4 6 0 -0.734078 0.710037 -0.172412 5 6 0 -1.938160 1.409572 -0.157488 6 6 0 -3.146677 0.697769 -0.135006 7 1 0 -4.090021 -1.242368 -0.114698 8 1 0 -1.943921 -2.497945 -0.156526 9 1 0 -1.943922 2.497944 -0.156528 10 1 0 -4.090021 1.242366 -0.114699 11 6 0 0.615204 1.344452 -0.152911 12 6 0 0.615205 -1.344452 -0.152910 13 16 0 1.740694 0.000000 0.156844 14 8 0 2.112904 0.000001 1.553933 15 8 0 2.784580 0.000000 -0.844527 16 1 0 0.834549 1.868764 -1.105854 17 1 0 0.685034 2.140733 0.616067 18 1 0 0.834550 -1.868765 -1.105852 19 1 0 0.685035 -2.140732 0.616069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907521 9 H 3.414626 3.907521 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 C 3.817103 2.554199 1.491116 2.458021 3.755575 13 S 4.945549 3.952172 2.595584 2.595584 3.952172 14 O 5.567997 4.618113 3.404368 3.404368 4.618113 15 O 6.014159 4.976263 3.651965 3.651965 4.976263 16 H 4.835267 4.397136 3.159449 2.162072 2.966172 17 H 4.827341 4.481541 3.280620 2.163902 2.830924 18 H 4.261917 2.966172 2.162072 3.159450 4.397137 19 H 4.162724 2.830924 2.163902 3.280620 4.481540 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817103 5.369566 4.616617 2.807077 4.706488 12 C 4.280507 4.706488 2.807077 4.616617 5.369566 13 S 4.945549 5.967784 4.462546 4.462546 5.967784 14 O 5.567997 6.542483 5.061939 5.061939 6.542483 15 O 6.014159 7.023978 5.391826 5.391827 7.023978 16 H 4.261917 5.908715 5.262059 3.002830 5.062228 17 H 4.162724 5.897503 5.387545 2.763315 4.913475 18 H 4.835267 5.062228 3.002830 5.262059 5.908715 19 H 4.827341 4.913475 2.763316 5.387545 5.897503 11 12 13 14 15 11 C 0.000000 12 C 2.688904 0.000000 13 S 1.780512 1.780512 0.000000 14 O 2.638933 2.638933 1.445821 0.000000 15 O 2.644253 2.644253 1.446527 2.490734 0.000000 16 H 1.109556 3.358716 2.430593 3.492983 2.713520 17 H 1.109174 3.569694 2.430646 2.738820 3.335290 18 H 3.358716 1.109556 2.430593 3.492983 2.713520 19 H 3.569694 1.109174 2.430646 2.738820 3.335291 16 17 18 19 16 H 0.000000 17 H 1.749667 0.000000 18 H 3.737528 4.366169 0.000000 19 H 4.366169 4.281465 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219475 0.6808922 0.6049035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440130382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775803662 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=1.30D-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 -0.000039257 -0.000009194 -0.000401777 2 6 -0.000048926 0.000021463 -0.000064595 3 6 -0.000051398 -0.000009680 0.000249289 4 6 -0.000051398 0.000009679 0.000249276 5 6 -0.000048927 -0.000021463 -0.000064607 6 6 -0.000039256 0.000009194 -0.000401769 7 1 0.000006746 0.000003370 -0.000056727 8 1 -0.000003860 0.000001903 -0.000005729 9 1 -0.000003860 -0.000001903 -0.000005735 10 1 0.000006746 -0.000003370 -0.000056726 11 6 -0.000047386 0.000030973 0.000497445 12 6 -0.000047386 -0.000030975 0.000497448 13 16 0.000143320 -0.000000007 0.000072674 14 8 0.000835933 0.000000004 -0.000250659 15 8 -0.000571850 0.000000001 -0.000515679 16 1 -0.000010012 0.000019762 0.000079285 17 1 -0.000009608 -0.000039595 0.000049657 18 1 -0.000010015 -0.000019754 0.000079282 19 1 -0.000009606 0.000039592 0.000049649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835933 RMS 0.000204341 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 = 0.021280434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07349 # 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 -3.147899 -0.697784 -0.144902 2 6 0 -1.939256 -1.409505 -0.159090 3 6 0 -0.735013 -0.709987 -0.166263 4 6 0 -0.735013 0.709987 -0.166264 5 6 0 -1.939257 1.409504 -0.159092 6 6 0 -3.147900 0.697782 -0.144903 7 1 0 -4.091361 -1.242382 -0.131249 8 1 0 -1.944975 -2.497882 -0.158227 9 1 0 -1.944976 2.497881 -0.158230 10 1 0 -4.091362 1.242380 -0.131250 11 6 0 0.613807 1.345020 -0.140625 12 6 0 0.613807 -1.345019 -0.140623 13 16 0 1.741600 0.000000 0.157416 14 8 0 2.128641 0.000001 1.550518 15 8 0 2.774855 0.000000 -0.854963 16 1 0 0.832822 1.878189 -1.088786 17 1 0 0.682450 2.134509 0.635544 18 1 0 0.832822 -1.878189 -1.088785 19 1 0 0.682451 -2.134509 0.635545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907390 9 H 3.414597 3.907390 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398491 2.158764 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 C 3.816984 2.553945 1.491053 2.458256 3.755779 13 S 4.948283 3.954186 2.596625 2.596625 3.954186 14 O 5.585985 4.632198 3.413493 3.413493 4.632198 15 O 6.005839 4.969284 3.646582 3.646582 4.969284 16 H 4.834531 4.399736 3.163512 2.161909 2.961151 17 H 4.827272 4.479377 3.277691 2.163646 2.833801 18 H 4.257983 2.961151 2.161909 3.163512 4.399736 19 H 4.164716 2.833801 2.163646 3.277691 4.479378 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995762 0.000000 10 H 1.089447 2.484763 4.312455 2.486761 0.000000 11 C 3.816984 5.369669 4.616878 2.806558 4.706297 12 C 4.280595 4.706297 2.806558 4.616878 5.369669 13 S 4.948283 5.970785 4.464289 4.464289 5.970785 14 O 5.585985 6.562033 5.074798 5.074798 6.562034 15 O 6.005839 7.015140 5.385318 5.385318 7.015140 16 H 4.257983 5.907827 5.266126 2.994347 5.056551 17 H 4.164716 5.897511 5.384466 2.768661 4.916619 18 H 4.834531 5.056551 2.994347 5.266126 5.907827 19 H 4.827272 4.916619 2.768660 5.384467 5.897511 11 12 13 14 15 11 C 0.000000 12 C 2.690039 0.000000 13 S 1.780399 1.780399 0.000000 14 O 2.638894 2.638894 1.445868 0.000000 15 O 2.643764 2.643763 1.446557 2.490769 0.000000 16 H 1.109616 3.366905 2.430327 3.488935 2.711781 17 H 1.109253 3.565707 2.430336 2.735831 3.340045 18 H 3.366905 1.109616 2.430327 3.488935 2.711781 19 H 3.565707 1.109253 2.430336 2.735831 3.340045 16 17 18 19 16 H 0.000000 17 H 1.749750 0.000000 18 H 3.756378 4.370088 0.000000 19 H 4.370088 4.269018 1.749750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226085 0.6803014 0.6043301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098332451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100879057999 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 -0.000030689 -0.000009081 -0.000374752 2 6 -0.000042915 0.000021088 -0.000060668 3 6 -0.000047909 -0.000009996 0.000232166 4 6 -0.000047909 0.000009998 0.000232172 5 6 -0.000042914 -0.000021087 -0.000060652 6 6 -0.000030690 0.000009079 -0.000374752 7 1 0.000007593 0.000003350 -0.000052825 8 1 -0.000003377 0.000001873 -0.000005378 9 1 -0.000003377 -0.000001873 -0.000005370 10 1 0.000007593 -0.000003350 -0.000052823 11 6 -0.000043235 0.000028317 0.000466234 12 6 -0.000043235 -0.000028314 0.000466233 13 16 0.000130773 0.000000007 0.000067937 14 8 0.000774450 -0.000000001 -0.000247497 15 8 -0.000547028 -0.000000004 -0.000472211 16 1 -0.000009572 0.000017180 0.000076129 17 1 -0.000008995 -0.000038765 0.000044958 18 1 -0.000009569 -0.000017190 0.000076132 19 1 -0.000008996 0.000038769 0.000044967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774450 RMS 0.000190930 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 = 0.022927002 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31779 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148989 -0.697797 -0.154785 2 6 0 -1.940277 -1.409440 -0.160702 3 6 0 -0.735927 -0.709940 -0.160132 4 6 0 -0.735928 0.709939 -0.160133 5 6 0 -1.940278 1.409439 -0.160703 6 6 0 -3.148989 0.697796 -0.154785 7 1 0 -4.092522 -1.242396 -0.147766 8 1 0 -1.945955 -2.497822 -0.159934 9 1 0 -1.945956 2.497821 -0.159936 10 1 0 -4.092522 1.242394 -0.147766 11 6 0 0.612420 1.345557 -0.128302 12 6 0 0.612420 -1.345557 -0.128300 13 16 0 1.742448 0.000000 0.157985 14 8 0 2.144287 0.000001 1.546940 15 8 0 2.764943 0.000000 -0.865296 16 1 0 0.831125 1.887579 -1.071568 17 1 0 0.679873 2.128146 0.655035 18 1 0 0.831126 -1.887581 -1.071565 19 1 0 0.679874 -2.128144 0.655038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428396 3.907265 9 H 3.414570 3.907265 3.428396 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280677 3.755971 2.458479 1.490994 2.553702 12 C 3.816869 2.553702 1.490994 2.458479 3.755971 13 S 4.950848 3.956077 2.597606 2.597606 3.956077 14 O 5.603710 4.646099 3.422536 3.422536 4.646099 15 O 5.997194 4.962063 3.641066 3.641066 4.962063 16 H 4.833836 4.402350 3.167566 2.161759 2.956174 17 H 4.827209 4.477179 3.274709 2.163400 2.836751 18 H 4.254102 2.956174 2.161759 3.167566 4.402350 19 H 4.166761 2.836751 2.163400 3.274709 4.477178 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 4.312437 4.995642 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 C 3.816869 5.369763 4.617125 2.806065 4.706113 12 C 4.280677 4.706113 2.806065 4.617125 5.369763 13 S 4.950848 5.973600 4.465926 4.465926 5.973600 14 O 5.603710 6.581289 5.087496 5.087496 6.581289 15 O 5.997194 7.005942 5.378588 5.378588 7.005942 16 H 4.254102 5.906983 5.270198 2.985908 5.050938 17 H 4.166761 5.897524 5.381331 2.774133 4.919838 18 H 4.833836 5.050938 2.985907 5.270199 5.906984 19 H 4.827209 4.919838 2.774133 5.381330 5.897524 11 12 13 14 15 11 C 0.000000 12 C 2.691114 0.000000 13 S 1.780293 1.780293 0.000000 14 O 2.638858 2.638858 1.445916 0.000000 15 O 2.643301 2.643301 1.446582 2.490802 0.000000 16 H 1.109672 3.375019 2.430075 3.484814 2.710195 17 H 1.109329 3.561569 2.430046 2.732947 3.344836 18 H 3.375019 1.109672 2.430075 3.484814 2.710195 19 H 3.561569 1.109329 2.430046 2.732947 3.344836 16 17 18 19 16 H 0.000000 17 H 1.749831 0.000000 18 H 3.775160 4.373795 0.000000 19 H 4.373795 4.256290 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232226 0.6797474 0.6037924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777617464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100975356526 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022835 -0.000009035 -0.000348234 2 6 -0.000037412 0.000020734 -0.000056715 3 6 -0.000044525 -0.000010235 0.000215458 4 6 -0.000044525 0.000010233 0.000215461 5 6 -0.000037414 -0.000020736 -0.000056727 6 6 -0.000022834 0.000009036 -0.000348243 7 1 0.000008356 0.000003334 -0.000049000 8 1 -0.000002930 0.000001845 -0.000005014 9 1 -0.000002931 -0.000001845 -0.000005022 10 1 0.000008355 -0.000003333 -0.000049003 11 6 -0.000039193 0.000025809 0.000435287 12 6 -0.000039193 -0.000025813 0.000435286 13 16 0.000119099 -0.000000005 0.000063314 14 8 0.000714384 -0.000000003 -0.000243360 15 8 -0.000521329 0.000000006 -0.000430027 16 1 -0.000009146 0.000014654 0.000072947 17 1 -0.000008390 -0.000037883 0.000040328 18 1 -0.000009149 -0.000014642 0.000072945 19 1 -0.000008389 0.000037880 0.000040318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714384 RMS 0.000177765 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 = 0.024777364 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56210 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149946 -0.697810 -0.164653 2 6 0 -1.941222 -1.409380 -0.162320 3 6 0 -0.736821 -0.709895 -0.154017 4 6 0 -0.736821 0.709895 -0.154018 5 6 0 -1.941223 1.409379 -0.162322 6 6 0 -3.149946 0.697808 -0.164653 7 1 0 -4.093503 -1.242409 -0.164248 8 1 0 -1.946860 -2.497766 -0.161645 9 1 0 -1.946862 2.497764 -0.161648 10 1 0 -4.093504 1.242407 -0.164250 11 6 0 0.611043 1.346063 -0.115944 12 6 0 0.611044 -1.346063 -0.115943 13 16 0 1.743236 0.000000 0.158550 14 8 0 2.159839 0.000001 1.543199 15 8 0 2.754846 0.000000 -0.875523 16 1 0 0.829458 1.896932 -1.054200 17 1 0 0.677304 2.121643 0.674536 18 1 0 0.829459 -1.896932 -1.054199 19 1 0 0.677305 -2.121642 0.674538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414545 3.907148 3.428314 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 C 3.816759 2.553473 1.490939 2.458689 3.756152 13 S 4.953244 3.957846 2.598525 2.598525 3.957846 14 O 5.621167 4.659813 3.431492 3.431492 4.659813 15 O 5.988225 4.954601 3.635417 3.635417 4.954601 16 H 4.833180 4.404976 3.171609 2.161623 2.951242 17 H 4.827152 4.474945 3.271675 2.163165 2.839777 18 H 4.250276 2.951242 2.161623 3.171609 4.404976 19 H 4.168860 2.839777 2.163165 3.271675 4.474945 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 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816759 5.369849 4.617356 2.805598 4.705937 12 C 4.280751 4.705937 2.805598 4.617356 5.369849 13 S 4.953244 5.976229 4.467457 4.467457 5.976229 14 O 5.621167 6.600246 5.100031 5.100031 6.600247 15 O 5.988225 6.996383 5.371638 5.371638 6.996383 16 H 4.250276 5.906185 5.274274 2.977516 5.045391 17 H 4.168860 5.897543 5.378138 2.779733 4.923132 18 H 4.833180 5.045391 2.977516 5.274273 5.906185 19 H 4.827152 4.923132 2.779733 5.378138 5.897543 11 12 13 14 15 11 C 0.000000 12 C 2.692126 0.000000 13 S 1.780195 1.780195 0.000000 14 O 2.638827 2.638827 1.445963 0.000000 15 O 2.642865 2.642865 1.446604 2.490833 0.000000 16 H 1.109723 3.383053 2.429836 3.480624 2.708762 17 H 1.109402 3.557278 2.429777 2.730174 3.349661 18 H 3.383053 1.109723 2.429836 3.480624 2.708762 19 H 3.557278 1.109402 2.429777 2.730174 3.349661 16 17 18 19 16 H 0.000000 17 H 1.749907 0.000000 18 H 3.793864 4.377284 0.000000 19 H 4.377284 4.243284 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237907 0.6792300 0.6032903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477949501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101064811517 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015733 -0.000008963 -0.000322215 2 6 -0.000032296 0.000020404 -0.000052781 3 6 -0.000041306 -0.000010488 0.000199131 4 6 -0.000041307 0.000010492 0.000199124 5 6 -0.000032293 -0.000020403 -0.000052776 6 6 -0.000015734 0.000008961 -0.000322202 7 1 0.000009040 0.000003316 -0.000045259 8 1 -0.000002518 0.000001818 -0.000004669 9 1 -0.000002517 -0.000001819 -0.000004661 10 1 0.000009041 -0.000003318 -0.000045254 11 6 -0.000035243 0.000023441 0.000404592 12 6 -0.000035242 -0.000023436 0.000404592 13 16 0.000108350 0.000000004 0.000058796 14 8 0.000655677 0.000000003 -0.000238326 15 8 -0.000494843 -0.000000006 -0.000389025 16 1 -0.000008746 0.000012144 0.000069731 17 1 -0.000007792 -0.000036937 0.000035731 18 1 -0.000008744 -0.000012154 0.000069731 19 1 -0.000007792 0.000036939 0.000035740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655677 RMS 0.000164835 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 = 0.026885365 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80640 # 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 -3.150770 -0.697821 -0.174506 2 6 0 -1.942092 -1.409323 -0.163944 3 6 0 -0.737693 -0.709854 -0.147916 4 6 0 -0.737693 0.709853 -0.147917 5 6 0 -1.942092 1.409322 -0.163945 6 6 0 -3.150771 0.697820 -0.174507 7 1 0 -4.094307 -1.242421 -0.180700 8 1 0 -1.947692 -2.497713 -0.163361 9 1 0 -1.947693 2.497712 -0.163363 10 1 0 -4.094307 1.242419 -0.180700 11 6 0 0.609678 1.346537 -0.103554 12 6 0 0.609679 -1.346537 -0.103553 13 16 0 1.743966 0.000000 0.159113 14 8 0 2.175294 0.000001 1.539295 15 8 0 2.744565 0.000000 -0.885643 16 1 0 0.827820 1.906239 -1.036688 17 1 0 0.674746 2.115002 0.694038 18 1 0 0.827821 -1.906240 -1.036686 19 1 0 0.674747 -2.115001 0.694041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398758 3.883208 3.415267 8 H 2.164979 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398758 2.158742 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 C 3.816654 2.553257 1.490887 2.458886 3.756321 13 S 4.955472 3.959493 2.599383 2.599383 3.959493 14 O 5.638354 4.673338 3.440359 3.440359 4.673338 15 O 5.978934 4.946898 3.629636 3.629636 4.946898 16 H 4.832564 4.407613 3.175640 2.161501 2.946357 17 H 4.827103 4.472677 3.268590 2.162941 2.842879 18 H 4.246507 2.946357 2.161501 3.175640 4.407613 19 H 4.171013 2.842879 2.162941 3.268590 4.472677 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 4.995425 0.000000 10 H 1.089444 2.484841 4.312406 2.486767 0.000000 11 C 3.816654 5.369928 4.617573 2.805161 4.705770 12 C 4.280819 4.705770 2.805161 4.617573 5.369928 13 S 4.955472 5.978672 4.468881 4.468881 5.978672 14 O 5.638354 6.618904 5.112400 5.112399 6.618904 15 O 5.978934 6.986467 5.364470 5.364470 6.986467 16 H 4.246507 5.905430 5.278348 2.969176 5.039911 17 H 4.171013 5.897569 5.374891 2.785460 4.926503 18 H 4.832564 5.039911 2.969176 5.278349 5.905431 19 H 4.827103 4.926503 2.785460 5.374891 5.897569 11 12 13 14 15 11 C 0.000000 12 C 2.693075 0.000000 13 S 1.780103 1.780103 0.000000 14 O 2.638800 2.638800 1.446011 0.000000 15 O 2.642455 2.642455 1.446621 2.490862 0.000000 16 H 1.109770 3.391000 2.429611 3.476366 2.707485 17 H 1.109471 3.552835 2.429529 2.727514 3.354516 18 H 3.391000 1.109770 2.429611 3.476366 2.707485 19 H 3.552835 1.109471 2.429529 2.727514 3.354516 16 17 18 19 16 H 0.000000 17 H 1.749979 0.000000 18 H 3.812480 4.380551 0.000000 19 H 4.380551 4.230003 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243142 0.6787493 0.6028237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199327210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147528712 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-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 -0.000009335 -0.000008912 -0.000296624 2 6 -0.000027606 0.000020095 -0.000048847 3 6 -0.000038218 -0.000010708 0.000183135 4 6 -0.000038217 0.000010705 0.000183145 5 6 -0.000027609 -0.000020096 -0.000048850 6 6 -0.000009335 0.000008912 -0.000296643 7 1 0.000009646 0.000003303 -0.000041579 8 1 -0.000002139 0.000001794 -0.000004305 9 1 -0.000002139 -0.000001794 -0.000004313 10 1 0.000009645 -0.000003302 -0.000041586 11 6 -0.000031409 0.000021224 0.000374155 12 6 -0.000031409 -0.000021227 0.000374154 13 16 0.000098505 -0.000000003 0.000054310 14 8 0.000598308 -0.000000004 -0.000232322 15 8 -0.000467572 0.000000004 -0.000349192 16 1 -0.000008360 0.000009690 0.000066479 17 1 -0.000007196 -0.000035935 0.000031206 18 1 -0.000008362 -0.000009681 0.000066479 19 1 -0.000007196 0.000035933 0.000031197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598308 RMS 0.000152130 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 = 0.029298513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05071 # 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 -3.151463 -0.697833 -0.184345 2 6 0 -1.942885 -1.409271 -0.165572 3 6 0 -0.738543 -0.709815 -0.141828 4 6 0 -0.738543 0.709814 -0.141829 5 6 0 -1.942886 1.409270 -0.165574 6 6 0 -3.151463 0.697831 -0.184346 7 1 0 -4.094932 -1.242432 -0.197118 8 1 0 -1.948449 -2.497664 -0.165079 9 1 0 -1.948450 2.497663 -0.165082 10 1 0 -4.094933 1.242430 -0.197120 11 6 0 0.608324 1.346979 -0.091134 12 6 0 0.608325 -1.346979 -0.091133 13 16 0 1.744638 0.000000 0.159671 14 8 0 2.190650 0.000001 1.535228 15 8 0 2.734103 0.000000 -0.895653 16 1 0 0.826210 1.915498 -1.019033 17 1 0 0.672199 2.108224 0.713537 18 1 0 0.826211 -1.915499 -1.019032 19 1 0 0.672200 -2.108223 0.713538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756477 2.459069 1.490839 2.553055 12 C 3.816554 2.553055 1.490839 2.459069 3.756477 13 S 4.957532 3.961017 2.600178 2.600178 3.961017 14 O 5.655270 4.686671 3.449135 3.449135 4.686671 15 O 5.969323 4.938955 3.623722 3.623722 4.938955 16 H 4.831986 4.410258 3.179656 2.161392 2.941522 17 H 4.827063 4.470377 3.265453 2.162728 2.846057 18 H 4.242794 2.941522 2.161392 3.179656 4.410258 19 H 4.173224 2.846057 2.162728 3.265454 4.470377 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 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617774 2.804752 4.705612 12 C 4.280881 4.705612 2.804752 4.617774 5.370000 13 S 4.957532 5.980929 4.470199 4.470199 5.980929 14 O 5.655270 6.637259 5.124599 5.124599 6.637259 15 O 5.969323 6.976196 5.357084 5.357084 6.976196 16 H 4.242794 5.904719 5.282421 2.960893 5.034502 17 H 4.173224 5.897604 5.371589 2.791314 4.929953 18 H 4.831985 5.034502 2.960893 5.282421 5.904719 19 H 4.827063 4.929953 2.791314 5.371589 5.897604 11 12 13 14 15 11 C 0.000000 12 C 2.693958 0.000000 13 S 1.780018 1.780018 0.000000 14 O 2.638780 2.638780 1.446058 0.000000 15 O 2.642071 2.642071 1.446634 2.490888 0.000000 16 H 1.109814 3.398857 2.429400 3.472042 2.706365 17 H 1.109535 3.548239 2.429300 2.724973 3.359397 18 H 3.398857 1.109814 2.429400 3.472042 2.706365 19 H 3.548239 1.109535 2.429300 2.724973 3.359397 16 17 18 19 16 H 0.000000 17 H 1.750046 0.000000 18 H 3.830997 4.383590 0.000000 19 H 4.383590 4.216448 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): 2.5247940 0.6783051 0.6023925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941732654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101223607113 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003664 -0.000008802 -0.000271500 2 6 -0.000023256 0.000019811 -0.000044913 3 6 -0.000035308 -0.000010970 0.000167479 4 6 -0.000035309 0.000010973 0.000167468 5 6 -0.000023253 -0.000019811 -0.000044914 6 6 -0.000003664 0.000008801 -0.000271478 7 1 0.000010176 0.000003287 -0.000037982 8 1 -0.000001795 0.000001771 -0.000003958 9 1 -0.000001795 -0.000001771 -0.000003951 10 1 0.000010178 -0.000003288 -0.000037975 11 6 -0.000027661 0.000019153 0.000343947 12 6 -0.000027661 -0.000019149 0.000343948 13 16 0.000089487 0.000000002 0.000049903 14 8 0.000542231 0.000000004 -0.000225399 15 8 -0.000439501 -0.000000004 -0.000310504 16 1 -0.000007995 0.000007261 0.000063194 17 1 -0.000006609 -0.000034870 0.000026717 18 1 -0.000007993 -0.000007269 0.000063194 19 1 -0.000006609 0.000034871 0.000026725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542231 RMS 0.000139636 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 = 0.032092716 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29502 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152024 -0.697843 -0.194171 2 6 0 -1.943602 -1.409223 -0.167204 3 6 0 -0.739371 -0.709779 -0.135753 4 6 0 -0.739372 0.709779 -0.135753 5 6 0 -1.943602 1.409221 -0.167205 6 6 0 -3.152024 0.697841 -0.194171 7 1 0 -4.095380 -1.242443 -0.213508 8 1 0 -1.949131 -2.497619 -0.166801 9 1 0 -1.949132 2.497618 -0.166803 10 1 0 -4.095381 1.242441 -0.213508 11 6 0 0.606981 1.347387 -0.078686 12 6 0 0.606982 -1.347387 -0.078684 13 16 0 1.745250 0.000000 0.160227 14 8 0 2.205904 0.000001 1.530999 15 8 0 2.723460 0.000000 -0.905552 16 1 0 0.824627 1.924702 -1.001242 17 1 0 0.669665 2.101312 0.733024 18 1 0 0.824628 -1.924703 -1.001240 19 1 0 0.669666 -2.101310 0.733027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 1.089442 2.158729 3.398907 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398907 2.158729 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 C 3.816460 2.552868 1.490795 2.459239 3.756622 13 S 4.959423 3.962417 2.600910 2.600910 3.962417 14 O 5.671912 4.699809 3.457816 3.457816 4.699808 15 O 5.959392 4.930774 3.617676 3.617676 4.930774 16 H 4.831445 4.412909 3.183654 2.161297 2.936738 17 H 4.827034 4.468045 3.262267 2.162527 2.849310 18 H 4.239140 2.936738 2.161297 3.183655 4.412909 19 H 4.175491 2.849310 2.162527 3.262267 4.468045 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 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 C 3.816460 5.370065 4.617959 2.804374 4.705465 12 C 4.280937 4.705465 2.804374 4.617959 5.370065 13 S 4.959423 5.983001 4.471409 4.471409 5.983001 14 O 5.671912 6.655310 5.136628 5.136628 6.655310 15 O 5.959392 6.965570 5.349482 5.349482 6.965570 16 H 4.239140 5.904050 5.286488 2.952670 5.029163 17 H 4.175491 5.897650 5.368234 2.797293 4.933482 18 H 4.831445 5.029163 2.952670 5.286488 5.904050 19 H 4.827034 4.933482 2.797293 5.368234 5.897649 11 12 13 14 15 11 C 0.000000 12 C 2.694774 0.000000 13 S 1.779940 1.779940 0.000000 14 O 2.638766 2.638766 1.446104 0.000000 15 O 2.641712 2.641712 1.446644 2.490912 0.000000 16 H 1.109852 3.406619 2.429204 3.467657 2.705402 17 H 1.109596 3.543490 2.429092 2.722553 3.364300 18 H 3.406619 1.109852 2.429204 3.467657 2.705402 19 H 3.543490 1.109596 2.429092 2.722553 3.364300 16 17 18 19 16 H 0.000000 17 H 1.750109 0.000000 18 H 3.849406 4.386397 0.000000 19 H 4.386397 4.202622 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): 2.5252311 0.6778974 0.6019967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705136359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101293138813 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 0.000001347 -0.000008723 -0.000246740 2 6 -0.000019329 0.000019548 -0.000041004 3 6 -0.000032523 -0.000011193 0.000152112 4 6 -0.000032523 0.000011191 0.000152120 5 6 -0.000019331 -0.000019548 -0.000041001 6 6 0.000001347 0.000008723 -0.000246762 7 1 0.000010637 0.000003275 -0.000034428 8 1 -0.000001482 0.000001751 -0.000003597 9 1 -0.000001482 -0.000001751 -0.000003603 10 1 0.000010635 -0.000003274 -0.000034434 11 6 -0.000024009 0.000017229 0.000313958 12 6 -0.000024009 -0.000017232 0.000313956 13 16 0.000081347 0.000000001 0.000045636 14 8 0.000487376 -0.000000006 -0.000217640 15 8 -0.000410664 0.000000002 -0.000272911 16 1 -0.000007641 0.000004890 0.000059874 17 1 -0.000006027 -0.000033750 0.000022299 18 1 -0.000007643 -0.000004881 0.000059875 19 1 -0.000006027 0.000033748 0.000022292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487376 RMS 0.000127348 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 = 0.035373769 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53932 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152453 -0.697852 -0.203982 2 6 0 -1.944242 -1.409178 -0.168839 3 6 0 -0.740177 -0.709746 -0.129688 4 6 0 -0.740178 0.709746 -0.129689 5 6 0 -1.944243 1.409177 -0.168840 6 6 0 -3.152453 0.697851 -0.203983 7 1 0 -4.095651 -1.242452 -0.229867 8 1 0 -1.949738 -2.497578 -0.168523 9 1 0 -1.949740 2.497577 -0.168526 10 1 0 -4.095652 1.242450 -0.229869 11 6 0 0.605651 1.347761 -0.066212 12 6 0 0.605651 -1.347761 -0.066211 13 16 0 1.745804 0.000000 0.160778 14 8 0 2.221053 0.000001 1.526607 15 8 0 2.712639 0.000000 -0.915338 16 1 0 0.823070 1.933848 -0.983316 17 1 0 0.667146 2.094265 0.752496 18 1 0 0.823071 -1.933848 -0.983314 19 1 0 0.667147 -2.094264 0.752497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 C 3.816373 2.552697 1.490754 2.459394 3.756754 13 S 4.961146 3.963694 2.601579 2.601579 3.963694 14 O 5.688277 4.712749 3.466401 3.466401 4.712749 15 O 5.949145 4.922355 3.611499 3.611499 4.922355 16 H 4.830941 4.415565 3.187635 2.161215 2.932008 17 H 4.827018 4.465682 3.259031 2.162337 2.852640 18 H 4.235544 2.932008 2.161215 3.187634 4.415565 19 H 4.177817 2.852640 2.162337 3.259031 4.465682 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816373 5.370124 4.618129 2.804026 4.705329 12 C 4.280988 4.705329 2.804026 4.618129 5.370124 13 S 4.961146 5.984889 4.472513 4.472513 5.984889 14 O 5.688277 6.673053 5.148482 5.148482 6.673053 15 O 5.949145 6.954594 5.341666 5.341665 6.954594 16 H 4.235544 5.903422 5.290548 2.944512 5.023897 17 H 4.177817 5.897707 5.364828 2.803397 4.937091 18 H 4.830941 5.023897 2.944512 5.290547 5.903422 19 H 4.827018 4.937091 2.803396 5.364828 5.897708 11 12 13 14 15 11 C 0.000000 12 C 2.695523 0.000000 13 S 1.779869 1.779869 0.000000 14 O 2.638760 2.638760 1.446150 0.000000 15 O 2.641377 2.641377 1.446649 2.490934 0.000000 16 H 1.109887 3.414281 2.429023 3.463211 2.704599 17 H 1.109653 3.538588 2.428904 2.720260 3.369221 18 H 3.414281 1.109887 2.429023 3.463211 2.704599 19 H 3.538588 1.109653 2.428904 2.720260 3.369221 16 17 18 19 16 H 0.000000 17 H 1.750167 0.000000 18 H 3.867696 4.388968 0.000000 19 H 4.388968 4.188529 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): 2.5256264 0.6775261 0.6016361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489561203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101356208938 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005694 -0.000008639 -0.000222393 2 6 -0.000015781 0.000019307 -0.000037091 3 6 -0.000029882 -0.000011404 0.000137030 4 6 -0.000029882 0.000011406 0.000137026 5 6 -0.000015779 -0.000019307 -0.000037092 6 6 0.000005694 0.000008639 -0.000222373 7 1 0.000011024 0.000003261 -0.000030947 8 1 -0.000001202 0.000001731 -0.000003258 9 1 -0.000001202 -0.000001732 -0.000003253 10 1 0.000011025 -0.000003262 -0.000030942 11 6 -0.000020454 0.000015471 0.000284166 12 6 -0.000020454 -0.000015468 0.000284166 13 16 0.000073940 -0.000000003 0.000041450 14 8 0.000433753 0.000000007 -0.000208901 15 8 -0.000380978 -0.000000002 -0.000236471 16 1 -0.000007304 0.000002547 0.000056518 17 1 -0.000005454 -0.000032567 0.000017921 18 1 -0.000007303 -0.000002556 0.000056517 19 1 -0.000005454 0.000032569 0.000017928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433753 RMS 0.000115250 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 = 0.039261993 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78363 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152750 -0.697861 -0.213779 2 6 0 -1.944805 -1.409138 -0.170476 3 6 0 -0.740961 -0.709716 -0.123633 4 6 0 -0.740962 0.709716 -0.123634 5 6 0 -1.944806 1.409137 -0.170477 6 6 0 -3.152750 0.697859 -0.213780 7 1 0 -4.095746 -1.242460 -0.246199 8 1 0 -1.950271 -2.497541 -0.170247 9 1 0 -1.950273 2.497540 -0.170249 10 1 0 -4.095747 1.242458 -0.246200 11 6 0 0.604332 1.348101 -0.053715 12 6 0 0.604332 -1.348101 -0.053713 13 16 0 1.746299 0.000000 0.161325 14 8 0 2.236094 0.000001 1.522053 15 8 0 2.701641 0.000000 -0.925009 16 1 0 0.821539 1.942929 -0.965260 17 1 0 0.664644 2.087087 0.771943 18 1 0 0.821540 -1.942930 -0.965258 19 1 0 0.664645 -2.087085 0.771946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427987 3.906682 9 H 3.414445 3.906682 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 C 3.816294 2.552540 1.490717 2.459535 3.756874 13 S 4.962700 3.964848 2.602184 2.602184 3.964848 14 O 5.704364 4.725489 3.474887 3.474887 4.725489 15 O 5.938581 4.913700 3.605192 3.605192 4.913700 16 H 4.830473 4.418223 3.191594 2.161147 2.927333 17 H 4.827015 4.463291 3.255747 2.162160 2.856046 18 H 4.232008 2.927333 2.161147 3.191594 4.418224 19 H 4.180203 2.856046 2.162159 3.255747 4.463291 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 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816294 5.370176 4.618283 2.803710 4.705204 12 C 4.281033 4.705204 2.803711 4.618283 5.370176 13 S 4.962700 5.986592 4.473509 4.473509 5.986591 14 O 5.704364 6.690488 5.160160 5.160160 6.690488 15 O 5.938581 6.943267 5.333635 5.333635 6.943267 16 H 4.232008 5.902834 5.294596 2.936422 5.018705 17 H 4.180203 5.897780 5.361372 2.809624 4.940782 18 H 4.830473 5.018705 2.936422 5.294597 5.902834 19 H 4.827015 4.940782 2.809624 5.361372 5.897780 11 12 13 14 15 11 C 0.000000 12 C 2.696202 0.000000 13 S 1.779805 1.779805 0.000000 14 O 2.638762 2.638762 1.446195 0.000000 15 O 2.641067 2.641067 1.446651 2.490953 0.000000 16 H 1.109917 3.421838 2.428857 3.458708 2.703956 17 H 1.109706 3.533533 2.428737 2.718096 3.374157 18 H 3.421838 1.109917 2.428857 3.458708 2.703956 19 H 3.533533 1.109706 2.428737 2.718096 3.374157 16 17 18 19 16 H 0.000000 17 H 1.750221 0.000000 18 H 3.885859 4.391300 0.000000 19 H 4.391300 4.174172 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259808 0.6771911 0.6013108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294976096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101412895390 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000009398 -0.000008565 -0.000198354 2 6 -0.000012611 0.000019092 -0.000033193 3 6 -0.000027374 -0.000011608 0.000122175 4 6 -0.000027373 0.000011606 0.000122177 5 6 -0.000012613 -0.000019093 -0.000033193 6 6 0.000009398 0.000008564 -0.000198371 7 1 0.000011344 0.000003251 -0.000027510 8 1 -0.000000953 0.000001715 -0.000002902 9 1 -0.000000953 -0.000001714 -0.000002906 10 1 0.000011342 -0.000003251 -0.000027514 11 6 -0.000016990 0.000013864 0.000254563 12 6 -0.000016991 -0.000013866 0.000254565 13 16 0.000067304 0.000000005 0.000037333 14 8 0.000381301 -0.000000008 -0.000199246 15 8 -0.000350495 -0.000000001 -0.000201089 16 1 -0.000006978 0.000000266 0.000053123 17 1 -0.000004888 -0.000031330 0.000013612 18 1 -0.000006979 -0.000000258 0.000053124 19 1 -0.000004888 0.000031329 0.000013605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381301 RMS 0.000103339 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 = 0.043972232 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02794 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152916 -0.697869 -0.223562 2 6 0 -1.945292 -1.409102 -0.172113 3 6 0 -0.741722 -0.709690 -0.117587 4 6 0 -0.741723 0.709689 -0.117588 5 6 0 -1.945292 1.409101 -0.172115 6 6 0 -3.152916 0.697867 -0.223563 7 1 0 -4.095664 -1.242468 -0.262503 8 1 0 -1.950729 -2.497507 -0.171970 9 1 0 -1.950731 2.497506 -0.171973 10 1 0 -4.095665 1.242466 -0.262505 11 6 0 0.603025 1.348405 -0.041196 12 6 0 0.603026 -1.348405 -0.041195 13 16 0 1.746736 0.000000 0.161868 14 8 0 2.251026 0.000001 1.517338 15 8 0 2.690468 0.000000 -0.934565 16 1 0 0.820032 1.951942 -0.947078 17 1 0 0.662159 2.079778 0.791362 18 1 0 0.820033 -1.951942 -0.947076 19 1 0 0.662160 -2.079777 0.791364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 C 3.816222 2.552400 1.490684 2.459662 3.756981 13 S 4.964087 3.965877 2.602725 2.602725 3.965877 14 O 5.720170 4.738027 3.483272 3.483272 4.738027 15 O 5.927704 4.904811 3.598755 3.598755 4.904810 16 H 4.830040 4.420883 3.195531 2.161093 2.922715 17 H 4.827027 4.460871 3.252415 2.161994 2.859528 18 H 4.228533 2.922715 2.161093 3.195530 4.420883 19 H 4.182649 2.859528 2.161994 3.252415 4.460871 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 2.164858 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618420 2.803427 4.705092 12 C 4.281073 4.705092 2.803427 4.618420 5.370222 13 S 4.964087 5.988110 4.474399 4.474399 5.988110 14 O 5.720170 6.707611 5.171660 5.171660 6.707611 15 O 5.927704 6.931593 5.325392 5.325392 6.931593 16 H 4.228533 5.902285 5.298633 2.928404 5.013589 17 H 4.182649 5.897867 5.357867 2.815973 4.944555 18 H 4.830040 5.013589 2.928405 5.298633 5.902285 19 H 4.827027 4.944555 2.815973 5.357867 5.897867 11 12 13 14 15 11 C 0.000000 12 C 2.696810 0.000000 13 S 1.779748 1.779748 0.000000 14 O 2.638774 2.638774 1.446239 0.000000 15 O 2.640780 2.640780 1.446649 2.490971 0.000000 16 H 1.109942 3.429287 2.428707 3.454151 2.703472 17 H 1.109755 3.528326 2.428589 2.716065 3.379103 18 H 3.429287 1.109942 2.428707 3.454151 2.703472 19 H 3.528326 1.109755 2.428589 2.716065 3.379103 16 17 18 19 16 H 0.000000 17 H 1.750269 0.000000 18 H 3.903885 4.393388 0.000000 19 H 4.393389 4.159555 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262950 0.6768923 0.6010208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121365320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101463268815 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012475 -0.000008492 -0.000174664 2 6 -0.000009828 0.000018897 -0.000029315 3 6 -0.000024996 -0.000011780 0.000107550 4 6 -0.000024998 0.000011783 0.000107550 5 6 -0.000009826 -0.000018897 -0.000029312 6 6 0.000012475 0.000008493 -0.000174649 7 1 0.000011595 0.000003241 -0.000024128 8 1 -0.000000735 0.000001699 -0.000002560 9 1 -0.000000734 -0.000001699 -0.000002557 10 1 0.000011597 -0.000003241 -0.000024126 11 6 -0.000013612 0.000012416 0.000225132 12 6 -0.000013611 -0.000012415 0.000225127 13 16 0.000061443 -0.000000009 0.000033300 14 8 0.000329967 0.000000009 -0.000188693 15 8 -0.000319218 0.000000002 -0.000166732 16 1 -0.000006666 -0.000001984 0.000049691 17 1 -0.000004331 -0.000030029 0.000009343 18 1 -0.000006664 0.000001977 0.000049692 19 1 -0.000004332 0.000030030 0.000009350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329967 RMS 0.000091612 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 = 0.049797464 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27224 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152950 -0.697876 -0.233333 2 6 0 -1.945701 -1.409071 -0.173751 3 6 0 -0.742461 -0.709666 -0.111548 4 6 0 -0.742461 0.709666 -0.111548 5 6 0 -1.945702 1.409070 -0.173752 6 6 0 -3.152950 0.697874 -0.233333 7 1 0 -4.095407 -1.242475 -0.278783 8 1 0 -1.951113 -2.497478 -0.173693 9 1 0 -1.951114 2.497477 -0.173695 10 1 0 -4.095408 1.242472 -0.278784 11 6 0 0.601731 1.348674 -0.028658 12 6 0 0.601732 -1.348673 -0.028656 13 16 0 1.747114 0.000000 0.162406 14 8 0 2.265846 0.000001 1.512461 15 8 0 2.679121 0.000000 -0.944003 16 1 0 0.818548 1.960881 -0.928775 17 1 0 0.659695 2.072342 0.810746 18 1 0 0.818549 -1.960882 -0.928772 19 1 0 0.659696 -2.072341 0.810748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399132 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 C 3.816158 2.552276 1.490656 2.459773 3.757075 13 S 4.965306 3.966783 2.603202 2.603202 3.966783 14 O 5.735693 4.750360 3.491553 3.491553 4.750360 15 O 5.916514 4.895687 3.592190 3.592190 4.895687 16 H 4.829640 4.423540 3.199442 2.161053 2.918156 17 H 4.827056 4.458425 3.249036 2.161841 2.863085 18 H 4.225119 2.918156 2.161053 3.199443 4.423541 19 H 4.185155 2.863085 2.161841 3.249036 4.458425 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 3.816158 5.370262 4.618542 2.803177 4.704992 12 C 4.281108 4.704992 2.803177 4.618542 5.370262 13 S 4.965306 5.989444 4.475181 4.475181 5.989444 14 O 5.735693 6.724421 5.182978 5.182977 6.724421 15 O 5.916514 6.919573 5.316939 5.316939 6.919573 16 H 4.225119 5.901774 5.302654 2.920464 5.008549 17 H 4.185155 5.897972 5.354315 2.822443 4.948410 18 H 4.829641 5.008549 2.920464 5.302654 5.901774 19 H 4.827056 4.948410 2.822443 5.354315 5.897972 11 12 13 14 15 11 C 0.000000 12 C 2.697347 0.000000 13 S 1.779699 1.779699 0.000000 14 O 2.638796 2.638796 1.446282 0.000000 15 O 2.640516 2.640517 1.446644 2.490986 0.000000 16 H 1.109963 3.436622 2.428572 3.449544 2.703150 17 H 1.109799 3.522968 2.428461 2.714171 3.384055 18 H 3.436622 1.109963 2.428572 3.449544 2.703150 19 H 3.522968 1.109799 2.428461 2.714171 3.384055 16 17 18 19 16 H 0.000000 17 H 1.750311 0.000000 18 H 3.921763 4.395231 0.000000 19 H 4.395231 4.144683 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): 2.5265698 0.6766298 0.6007659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968746816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101507392517 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014924 -0.000008416 -0.000151232 2 6 -0.000007395 0.000018725 -0.000025450 3 6 -0.000022762 -0.000011963 0.000093128 4 6 -0.000022761 0.000011961 0.000093126 5 6 -0.000007397 -0.000018725 -0.000025455 6 6 0.000014924 0.000008414 -0.000151244 7 1 0.000011785 0.000003233 -0.000020779 8 1 -0.000000545 0.000001686 -0.000002223 9 1 -0.000000546 -0.000001686 -0.000002226 10 1 0.000011784 -0.000003232 -0.000020781 11 6 -0.000010327 0.000011145 0.000195837 12 6 -0.000010328 -0.000011146 0.000195840 13 16 0.000056264 0.000000013 0.000029255 14 8 0.000279764 -0.000000011 -0.000177106 15 8 -0.000287098 -0.000000004 -0.000133413 16 1 -0.000006356 -0.000004172 0.000046220 17 1 -0.000003787 -0.000028673 0.000005145 18 1 -0.000006357 0.000004180 0.000046219 19 1 -0.000003786 0.000028671 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287098 RMS 0.000080071 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 = 0.057190844 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51655 # 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 -3.152853 -0.697882 -0.243089 2 6 0 -1.946033 -1.409043 -0.175387 3 6 0 -0.743176 -0.709646 -0.105515 4 6 0 -0.743177 0.709645 -0.105516 5 6 0 -1.946034 1.409042 -0.175389 6 6 0 -3.152853 0.697880 -0.243090 7 1 0 -4.094974 -1.242480 -0.295037 8 1 0 -1.951421 -2.497452 -0.175413 9 1 0 -1.951422 2.497451 -0.175416 10 1 0 -4.094975 1.242478 -0.295038 11 6 0 0.600449 1.348906 -0.016103 12 6 0 0.600450 -1.348905 -0.016102 13 16 0 1.747434 0.000000 0.162940 14 8 0 2.280551 0.000001 1.507424 15 8 0 2.667604 0.000000 -0.953321 16 1 0 0.817088 1.969743 -0.910353 17 1 0 0.657252 2.064781 0.830089 18 1 0 0.817088 -1.969743 -0.910352 19 1 0 0.657253 -2.064780 0.830090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757157 2.459870 1.490631 2.552169 12 C 3.816102 2.552168 1.490631 2.459870 3.757157 13 S 4.966358 3.967564 2.603614 2.603614 3.967564 14 O 5.750931 4.762486 3.499728 3.499728 4.762486 15 O 5.905014 4.886331 3.585498 3.585498 4.886331 16 H 4.829275 4.426196 3.203328 2.161026 2.913657 17 H 4.827102 4.455954 3.245611 2.161700 2.866718 18 H 4.221766 2.913657 2.161026 3.203328 4.426195 19 H 4.187723 2.866718 2.161700 3.245612 4.455954 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 4.312332 4.994904 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618646 2.802960 4.704906 12 C 4.281138 4.704906 2.802960 4.618646 5.370297 13 S 4.966358 5.990595 4.475855 4.475855 5.990595 14 O 5.750931 6.740915 5.194112 5.194113 6.740916 15 O 5.905014 6.907210 5.308277 5.308277 6.907210 16 H 4.221766 5.901300 5.306657 2.912603 5.003587 17 H 4.187723 5.898095 5.350717 2.829032 4.952347 18 H 4.829274 5.003587 2.912603 5.306657 5.901300 19 H 4.827102 4.952347 2.829032 5.350718 5.898096 11 12 13 14 15 11 C 0.000000 12 C 2.697811 0.000000 13 S 1.779656 1.779656 0.000000 14 O 2.638829 2.638829 1.446323 0.000000 15 O 2.640275 2.640275 1.446635 2.490999 0.000000 16 H 1.109980 3.443842 2.428454 3.444888 2.702988 17 H 1.109839 3.517459 2.428354 2.712415 3.389010 18 H 3.443841 1.109980 2.428454 3.444888 2.702988 19 H 3.517459 1.109839 2.428354 2.712415 3.389009 16 17 18 19 16 H 0.000000 17 H 1.750348 0.000000 18 H 3.939486 4.396824 0.000000 19 H 4.396824 4.129560 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): 2.5268057 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837057293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.101545322246 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 0.000016783 -0.000008368 -0.000128082 2 6 -0.000005360 0.000018576 -0.000021615 3 6 -0.000020639 -0.000012090 0.000078863 4 6 -0.000020640 0.000012093 0.000078863 5 6 -0.000005357 -0.000018577 -0.000021605 6 6 0.000016782 0.000008369 -0.000128069 7 1 0.000011905 0.000003224 -0.000017476 8 1 -0.000000386 0.000001674 -0.000001888 9 1 -0.000000385 -0.000001674 -0.000001886 10 1 0.000011907 -0.000003225 -0.000017474 11 6 -0.000007112 0.000010024 0.000166685 12 6 -0.000007111 -0.000010022 0.000166683 13 16 0.000051866 -0.000000014 0.000025370 14 8 0.000230554 0.000000012 -0.000164720 15 8 -0.000254183 0.000000004 -0.000101039 16 1 -0.000006063 -0.000006326 0.000042706 17 1 -0.000003248 -0.000027258 0.000000983 18 1 -0.000006062 0.000006317 0.000042707 19 1 -0.000003249 0.000027260 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254183 RMS 0.000068738 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 = 0.066939439 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76086 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895983 -0.725179 0.426634 2 6 0 -1.846403 -1.414259 -0.077530 3 6 0 -0.697454 -0.732722 -0.667269 4 6 0 -0.697455 0.732722 -0.667269 5 6 0 -1.846404 1.414258 -0.077530 6 6 0 -2.895984 0.725177 0.426634 7 1 0 -3.763578 -1.231421 0.848712 8 1 0 -1.828385 -2.504138 -0.077838 9 1 0 -1.828386 2.504137 -0.077839 10 1 0 -3.763579 1.231419 0.848712 11 6 0 0.429300 1.421897 -1.023572 12 6 0 0.429302 -1.421896 -1.023570 13 16 0 1.775479 -0.000001 0.359263 14 8 0 1.377222 0.000004 1.724209 15 8 0 3.084207 -0.000001 -0.202263 16 1 0 1.142248 1.089299 -1.772466 17 1 0 0.543805 2.475904 -0.798374 18 1 0 1.142247 -1.089298 -1.772466 19 1 0 0.543808 -2.475903 -0.798372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455649 1.460263 0.000000 4 C 2.855805 2.505474 1.465443 0.000000 5 C 2.435772 2.828516 2.505474 1.460263 0.000000 6 C 1.450356 2.435772 2.855806 2.455649 1.353008 7 H 1.089566 2.137034 3.456591 3.944258 3.396042 8 H 2.135170 1.090028 2.182739 3.479036 3.918437 9 H 3.438421 3.918437 3.479036 2.182738 1.090028 10 H 2.181547 3.396042 3.944258 3.456590 2.137034 11 C 4.215511 3.757339 2.457419 1.368024 2.464524 12 C 3.694052 2.464524 1.368024 2.457419 3.757339 13 S 4.727894 3.912665 2.775977 2.775978 3.912666 14 O 4.524364 3.954511 3.249667 3.249666 3.954509 15 O 6.056737 5.130945 3.879957 3.879958 5.130946 16 H 4.943246 4.251193 2.815266 2.175572 3.451151 17 H 4.855895 4.622345 3.442846 2.143968 2.712896 18 H 4.612583 3.451150 2.175570 2.815265 4.251192 19 H 4.049424 2.712897 2.143968 3.442847 4.622345 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438420 2.494649 0.000000 9 H 2.135171 4.307884 5.008275 0.000000 10 H 1.089566 2.462840 4.307883 2.494650 0.000000 11 C 3.694053 5.303373 4.626587 2.676341 4.595864 12 C 4.215511 4.595864 2.676342 4.626586 5.303374 13 S 4.727895 5.695359 4.410170 4.410171 5.695360 14 O 4.524363 5.358240 4.449046 4.449042 5.358238 15 O 6.056738 7.036555 5.515409 5.515411 7.036556 16 H 4.612585 6.026894 4.960768 3.701107 5.563984 17 H 4.049424 5.916984 5.563027 2.479367 4.776525 18 H 4.943245 5.563982 3.701107 4.960766 6.026893 19 H 4.855895 4.776526 2.479368 5.563027 5.916985 11 12 13 14 15 11 C 0.000000 12 C 2.843793 0.000000 13 S 2.397129 2.397125 0.000000 14 O 3.235836 3.235837 1.421860 0.000000 15 O 3.121678 3.121674 1.424106 2.573925 0.000000 16 H 1.086167 2.715739 2.476252 3.669947 2.724576 17 H 1.083862 3.905978 2.997875 3.631541 3.597095 18 H 2.715739 1.086167 2.476251 3.669949 2.724576 19 H 3.905979 1.083862 2.997870 3.631544 3.597091 16 17 18 19 16 H 0.000000 17 H 1.797126 0.000000 18 H 2.178597 3.744015 0.000000 19 H 3.744016 4.951807 1.797126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899181 0.6992490 0.6531739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4178453503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376843765690E-02 A.U. after 21 cycles NFock= 20 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061609 0.000027357 0.000116917 2 6 0.000013006 -0.000136008 0.000078640 3 6 -0.000160938 -0.000133747 -0.000144142 4 6 -0.000160190 0.000133619 -0.000144602 5 6 0.000012376 0.000135863 0.000078827 6 6 -0.000060994 -0.000026918 0.000116718 7 1 -0.000000687 0.000009275 0.000013688 8 1 -0.000014201 -0.000010701 0.000024905 9 1 -0.000014325 0.000010697 0.000024997 10 1 -0.000000689 -0.000009365 0.000013674 11 6 -0.001477144 0.001538317 -0.002360232 12 6 -0.001477219 -0.001538565 -0.002360384 13 16 0.003907308 0.000000180 0.004247246 14 8 -0.000246975 -0.000000062 0.000982370 15 8 0.000432007 -0.000000027 -0.000401188 16 1 -0.000086156 0.000108196 0.000234309 17 1 -0.000258874 0.000146093 -0.000377952 18 1 -0.000085808 -0.000108154 0.000234120 19 1 -0.000258887 -0.000146049 -0.000377910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247246 RMS 0.000988950 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 = 0.000004133 at pt 20 Maximum DWI gradient std dev = 0.054504538 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895802 -0.725959 0.427085 2 6 0 -1.847400 -1.414800 -0.076504 3 6 0 -0.696140 -0.734876 -0.668847 4 6 0 -0.696141 0.734875 -0.668847 5 6 0 -1.847401 1.414799 -0.076504 6 6 0 -2.895803 0.725958 0.427085 7 1 0 -3.763813 -1.231073 0.849692 8 1 0 -1.829244 -2.504775 -0.076425 9 1 0 -1.829246 2.504774 -0.076425 10 1 0 -3.763814 1.231071 0.849692 11 6 0 0.417806 1.430186 -1.036609 12 6 0 0.417808 -1.430185 -1.036608 13 16 0 1.783978 -0.000001 0.368529 14 8 0 1.376245 0.000004 1.728686 15 8 0 3.086230 -0.000001 -0.203966 16 1 0 1.147617 1.088667 -1.764283 17 1 0 0.527336 2.486686 -0.821512 18 1 0 1.147618 -1.088666 -1.764282 19 1 0 0.527338 -2.486685 -0.821510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351759 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509457 1.469751 0.000000 5 C 2.436308 2.829600 2.509457 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351759 7 H 1.089578 2.136407 3.458727 3.947345 3.395750 8 H 2.134304 1.090125 2.183445 3.482846 3.919616 9 H 3.439288 3.919616 3.482846 2.183445 1.090125 10 H 2.182203 3.395750 3.947345 3.458727 2.136407 11 C 4.215610 3.761238 2.462441 1.363666 2.460326 12 C 3.690304 2.460325 1.363666 2.462441 3.761238 13 S 4.736115 3.922578 2.786965 2.786966 3.922579 14 O 4.524553 3.956295 3.253151 3.253150 3.956293 15 O 6.058874 5.134063 3.881041 3.881042 5.134065 16 H 4.944108 4.252772 2.815089 2.173613 3.453273 17 H 4.857773 4.627743 3.449443 2.142205 2.709862 18 H 4.613339 3.453273 2.173613 2.815090 4.252773 19 H 4.046855 2.709862 2.142205 3.449443 4.627743 6 7 8 9 10 6 C 0.000000 7 H 2.182203 0.000000 8 H 3.439288 2.494507 0.000000 9 H 2.134304 4.307760 5.009548 0.000000 10 H 1.089578 2.462145 4.307760 2.494507 0.000000 11 C 3.690304 5.303431 4.631965 2.669445 4.591702 12 C 4.215610 4.591702 2.669445 4.631966 5.303431 13 S 4.736116 5.703074 4.418965 4.418967 5.703074 14 O 4.524552 5.358021 4.450562 4.450559 5.358019 15 O 6.058874 7.039093 5.518337 5.518339 7.039094 16 H 4.613339 6.027953 4.962196 3.703504 5.565546 17 H 4.046855 5.918498 5.569857 2.471631 4.773203 18 H 4.944108 5.565546 3.703503 4.962197 6.027953 19 H 4.857773 4.773202 2.471631 5.569857 5.918498 11 12 13 14 15 11 C 0.000000 12 C 2.860371 0.000000 13 S 2.426164 2.426161 0.000000 14 O 3.257435 3.257437 1.419956 0.000000 15 O 3.139939 3.139936 1.422537 2.580541 0.000000 16 H 1.085711 2.721534 2.477708 3.665827 2.716248 17 H 1.083723 3.924302 3.029679 3.661659 3.621176 18 H 2.721535 1.085711 2.477707 3.665829 2.716246 19 H 3.924302 1.083723 3.029676 3.661662 3.621172 16 17 18 19 16 H 0.000000 17 H 1.796670 0.000000 18 H 2.177333 3.749228 0.000000 19 H 3.749228 4.973371 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745234 0.6972199 0.6516938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098792687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318132341698E-02 A.U. after 14 cycles NFock= 13 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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.09D-08 Max=6.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024294 -0.000083772 0.000164032 2 6 -0.000141439 -0.000160145 0.000195532 3 6 0.000052690 -0.000357862 -0.000336973 4 6 0.000052687 0.000357843 -0.000336966 5 6 -0.000141424 0.000160143 0.000195510 6 6 -0.000024288 0.000083768 0.000164031 7 1 -0.000002402 0.000010721 0.000024782 8 1 -0.000020851 -0.000013892 0.000035845 9 1 -0.000020847 0.000013891 0.000035841 10 1 -0.000002400 -0.000010719 0.000024783 11 6 -0.002754862 0.002283602 -0.003675862 12 6 -0.002754905 -0.002283633 -0.003675913 13 16 0.006247123 0.000000120 0.006826778 14 8 -0.000337995 -0.000000037 0.001652280 15 8 0.000712327 -0.000000011 -0.000608530 16 1 -0.000011493 0.000082080 0.000244934 17 1 -0.000408055 0.000217191 -0.000587519 18 1 -0.000011510 -0.000082087 0.000244942 19 1 -0.000408060 -0.000217201 -0.000587526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826778 RMS 0.001589266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030188649 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895700 -0.726586 0.427621 2 6 0 -1.848320 -1.415247 -0.075617 3 6 0 -0.695175 -0.736693 -0.670347 4 6 0 -0.695175 0.736693 -0.670347 5 6 0 -1.848321 1.415246 -0.075618 6 6 0 -2.895701 0.726584 0.427621 7 1 0 -3.763949 -1.230758 0.850877 8 1 0 -1.830044 -2.505299 -0.074966 9 1 0 -1.830046 2.505298 -0.074967 10 1 0 -3.763950 1.230756 0.850877 11 6 0 0.406653 1.438092 -1.049819 12 6 0 0.406655 -1.438091 -1.049818 13 16 0 1.792554 0.000000 0.377938 14 8 0 1.375401 0.000004 1.733374 15 8 0 3.088249 -0.000001 -0.205602 16 1 0 1.151670 1.088953 -1.757615 17 1 0 0.509911 2.497320 -0.846066 18 1 0 1.151670 -1.088953 -1.757615 19 1 0 0.509914 -2.497319 -0.846063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464200 0.000000 4 C 2.861649 2.512826 1.473387 0.000000 5 C 2.436740 2.830494 2.512826 1.464200 0.000000 6 C 1.453170 2.436739 2.861648 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949982 3.395492 8 H 2.133550 1.090205 2.184118 3.486104 3.920588 9 H 3.439955 3.920588 3.486104 2.184118 1.090205 10 H 2.182702 3.395492 3.949982 3.460578 2.135899 11 C 4.215946 3.765039 2.467329 1.360141 2.456521 12 C 3.687087 2.456521 1.360141 2.467329 3.765039 13 S 4.744484 3.932505 2.798287 2.798288 3.932506 14 O 4.524956 3.958252 3.256974 3.256973 3.958250 15 O 6.061069 5.137074 3.882396 3.882397 5.137076 16 H 4.944961 4.254418 2.815310 2.171882 3.454783 17 H 4.859428 4.632821 3.455713 2.140775 2.706609 18 H 4.613868 3.454783 2.171882 2.815310 4.254418 19 H 4.044252 2.706609 2.140775 3.455713 4.632821 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439955 2.494319 0.000000 9 H 2.133550 4.307584 5.010597 0.000000 10 H 1.089583 2.461514 4.307584 2.494319 0.000000 11 C 3.687087 5.303709 4.637185 2.663097 4.587980 12 C 4.215946 4.587980 2.663097 4.637185 5.303709 13 S 4.744484 5.710794 4.427738 4.427739 5.710794 14 O 4.524955 5.357844 4.452136 4.452132 5.357843 15 O 6.061069 7.041558 5.521159 5.521161 7.041558 16 H 4.613868 6.028980 4.963927 3.705127 5.566655 17 H 4.044252 5.919802 5.576395 2.463748 4.769663 18 H 4.944961 5.566655 3.705126 4.963927 6.028980 19 H 4.859428 4.769663 2.463748 5.576395 5.919802 11 12 13 14 15 11 C 0.000000 12 C 2.876183 0.000000 13 S 2.455060 2.455058 0.000000 14 O 3.279135 3.279137 1.418176 0.000000 15 O 3.157811 3.157808 1.421036 2.587175 0.000000 16 H 1.085321 2.727999 2.481358 3.663723 2.710149 17 H 1.083578 3.942035 3.062673 3.693124 3.646181 18 H 2.727999 1.085321 2.481357 3.663725 2.710147 19 H 3.942035 1.083578 3.062670 3.693127 3.646177 16 17 18 19 16 H 0.000000 17 H 1.796183 0.000000 18 H 2.177906 3.755546 0.000000 19 H 3.755546 4.994639 1.796183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592998 0.6951113 0.6502222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7979097244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238073100223E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027839 -0.000103855 0.000216509 2 6 -0.000208507 -0.000147297 0.000221224 3 6 0.000081066 -0.000411719 -0.000429413 4 6 0.000081075 0.000411702 -0.000429410 5 6 -0.000208498 0.000147292 0.000221210 6 6 -0.000027832 0.000103861 0.000216504 7 1 -0.000000784 0.000010509 0.000036464 8 1 -0.000022963 -0.000012953 0.000043099 9 1 -0.000022961 0.000012953 0.000043097 10 1 -0.000000783 -0.000010508 0.000036464 11 6 -0.003402364 0.002601207 -0.004500021 12 6 -0.003402398 -0.002601244 -0.004500062 13 16 0.007668002 0.000000092 0.008437282 14 8 -0.000336818 -0.000000024 0.002128161 15 8 0.000876177 -0.000000007 -0.000698071 16 1 -0.000007617 0.000089766 0.000217907 17 1 -0.000514667 0.000252989 -0.000739422 18 1 -0.000007618 -0.000089768 0.000217906 19 1 -0.000514671 -0.000252993 -0.000739427 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437282 RMS 0.001946684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016380645 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895678 -0.727075 0.428252 2 6 0 -1.849184 -1.415583 -0.074869 3 6 0 -0.694543 -0.738196 -0.671803 4 6 0 -0.694543 0.738196 -0.671803 5 6 0 -1.849185 1.415582 -0.074870 6 6 0 -2.895679 0.727073 0.428252 7 1 0 -3.763981 -1.230489 0.852290 8 1 0 -1.830783 -2.505696 -0.073493 9 1 0 -1.830785 2.505695 -0.073494 10 1 0 -3.763982 1.230487 0.852290 11 6 0 0.395812 1.445489 -1.063234 12 6 0 0.395813 -1.445489 -1.063233 13 16 0 1.801194 0.000000 0.387492 14 8 0 1.374750 0.000004 1.738309 15 8 0 3.090269 -0.000001 -0.207120 16 1 0 1.154317 1.089964 -1.752675 17 1 0 0.491712 2.507585 -0.871910 18 1 0 1.154318 -1.089964 -1.752675 19 1 0 0.491715 -2.507584 -0.871908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465735 0.000000 4 C 2.863937 2.515609 1.476392 0.000000 5 C 2.437059 2.831166 2.515609 1.465735 0.000000 6 C 1.454148 2.437059 2.863936 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488818 3.921322 9 H 3.440428 3.921322 3.488818 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 C 4.216452 3.768635 2.471957 1.357334 2.453115 12 C 3.684367 2.453115 1.357334 2.471957 3.768635 13 S 4.752989 3.942451 2.809936 2.809937 3.942452 14 O 4.525643 3.960461 3.261219 3.261218 3.960459 15 O 6.063323 5.139996 3.884026 3.884027 5.139997 16 H 4.945759 4.256034 2.815802 2.170325 3.455732 17 H 4.860849 4.637491 3.461551 2.139622 2.703247 18 H 4.614174 3.455732 2.170325 2.815802 4.256034 19 H 4.041665 2.703247 2.139622 3.461551 4.637491 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494089 0.000000 9 H 2.132896 4.307365 5.011392 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684367 5.304146 4.642109 2.657321 4.584686 12 C 4.216452 4.584685 2.657321 4.642109 5.304146 13 S 4.752990 5.718506 4.436472 4.436473 5.718507 14 O 4.525642 5.357770 4.453830 4.453827 5.357768 15 O 6.063324 7.043947 5.523868 5.523870 7.043948 16 H 4.614174 6.029926 4.965808 3.706046 5.567338 17 H 4.041666 5.920894 5.582512 2.455904 4.766002 18 H 4.945759 5.567338 3.706046 4.965809 6.029926 19 H 4.860849 4.766002 2.455904 5.582512 5.920894 11 12 13 14 15 11 C 0.000000 12 C 2.890978 0.000000 13 S 2.483776 2.483774 0.000000 14 O 3.300968 3.300970 1.416532 0.000000 15 O 3.175291 3.175288 1.419604 2.593780 0.000000 16 H 1.084923 2.734809 2.487325 3.663820 2.706414 17 H 1.083443 3.958862 3.096582 3.725716 3.671843 18 H 2.734809 1.084923 2.487324 3.663822 2.706412 19 H 3.958862 1.083443 3.096579 3.725719 3.671839 16 17 18 19 16 H 0.000000 17 H 1.795673 0.000000 18 H 2.179928 3.762599 0.000000 19 H 3.762599 5.015169 1.795673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442886 0.6929161 0.6487672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831979833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146268859766E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040116 -0.000096483 0.000264015 2 6 -0.000241513 -0.000113946 0.000211565 3 6 0.000048713 -0.000396884 -0.000487277 4 6 0.000048720 0.000396868 -0.000487275 5 6 -0.000241505 0.000113942 0.000211554 6 6 -0.000040111 0.000096489 0.000264010 7 1 0.000001735 0.000009264 0.000046636 8 1 -0.000022649 -0.000010057 0.000046225 9 1 -0.000022648 0.000010057 0.000046223 10 1 0.000001736 -0.000009262 0.000046635 11 6 -0.003696766 0.002621172 -0.004948557 12 6 -0.003696794 -0.002621204 -0.004948595 13 16 0.008398779 0.000000075 0.009317405 14 8 -0.000257481 -0.000000018 0.002441229 15 8 0.000956238 -0.000000005 -0.000692379 16 1 -0.000020961 0.000096669 0.000166477 17 1 -0.000577205 0.000255150 -0.000832182 18 1 -0.000020963 -0.000096671 0.000166477 19 1 -0.000577208 -0.000255153 -0.000832187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317405 RMS 0.002128661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011094253 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895719 -0.727455 0.428984 2 6 0 -1.850015 -1.415812 -0.074239 3 6 0 -0.694215 -0.739432 -0.673277 4 6 0 -0.694215 0.739432 -0.673278 5 6 0 -1.850016 1.415811 -0.074239 6 6 0 -2.895720 0.727454 0.428984 7 1 0 -3.763915 -1.230268 0.853932 8 1 0 -1.831465 -2.505973 -0.072032 9 1 0 -1.831467 2.505972 -0.072033 10 1 0 -3.763915 1.230265 0.853932 11 6 0 0.385221 1.452302 -1.076857 12 6 0 0.385222 -1.452301 -1.076856 13 16 0 1.809874 0.000000 0.397177 14 8 0 1.374354 0.000004 1.743496 15 8 0 3.092284 -0.000001 -0.208477 16 1 0 1.155703 1.091414 -1.749407 17 1 0 0.473006 2.517267 -0.898759 18 1 0 1.155704 -1.091414 -1.749407 19 1 0 0.473008 -2.517266 -0.898758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 1.089570 2.135167 3.463574 3.954129 3.395031 8 H 2.132318 1.090322 2.185292 3.491058 3.921828 9 H 3.440742 3.921828 3.491058 2.185292 1.090322 10 H 2.183350 3.395031 3.954129 3.463574 2.135167 11 C 4.217045 3.771948 2.476238 1.355080 2.450073 12 C 3.682055 2.450073 1.355080 2.476238 3.771948 13 S 4.761597 3.952409 2.821895 2.821895 3.952410 14 O 4.526661 3.962984 3.265966 3.265965 3.962982 15 O 6.065619 5.142845 3.885919 3.885920 5.142847 16 H 4.946483 4.257547 2.816425 2.168904 3.456265 17 H 4.862040 4.641698 3.466891 2.138678 2.699902 18 H 4.614313 3.456265 2.168904 2.816425 4.257548 19 H 4.039139 2.699902 2.138678 3.466891 4.641698 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132318 4.307116 5.011945 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682055 5.304663 4.646645 2.652093 4.581766 12 C 4.217045 4.581765 2.652093 4.646645 5.304663 13 S 4.761597 5.726194 4.445155 4.445157 5.726195 14 O 4.526660 5.357863 4.455708 4.455705 5.357861 15 O 6.065619 7.046256 5.526466 5.526468 7.046257 16 H 4.614313 6.030772 4.967691 3.706446 5.567701 17 H 4.039139 5.921776 5.588112 2.448306 4.762331 18 H 4.946483 5.567701 3.706446 4.967691 6.030773 19 H 4.862040 4.762331 2.448305 5.588112 5.921776 11 12 13 14 15 11 C 0.000000 12 C 2.904603 0.000000 13 S 2.512289 2.512287 0.000000 14 O 3.322942 3.322944 1.415010 0.000000 15 O 3.192407 3.192404 1.418236 2.600285 0.000000 16 H 1.084530 2.741615 2.495385 3.665973 2.704810 17 H 1.083317 3.974531 3.131022 3.759063 3.697803 18 H 2.741615 1.084530 2.495384 3.665974 2.704809 19 H 3.974531 1.083317 3.131019 3.759066 3.697799 16 17 18 19 16 H 0.000000 17 H 1.795197 0.000000 18 H 2.182828 3.769914 0.000000 19 H 3.769914 5.034532 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295252 0.6906369 0.6473351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674964673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493733375606E-03 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053363 -0.000078821 0.000306041 2 6 -0.000255221 -0.000074694 0.000185842 3 6 -0.000016916 -0.000349930 -0.000533068 4 6 -0.000016912 0.000349915 -0.000533064 5 6 -0.000255211 0.000074690 0.000185833 6 6 -0.000053359 0.000078826 0.000306035 7 1 0.000004503 0.000007574 0.000055057 8 1 -0.000021152 -0.000006565 0.000046268 9 1 -0.000021151 0.000006565 0.000046266 10 1 0.000004503 -0.000007573 0.000055056 11 6 -0.003762030 0.002451536 -0.005135779 12 6 -0.003762055 -0.002451565 -0.005135812 13 16 0.008638761 0.000000060 0.009674494 14 8 -0.000121275 -0.000000013 0.002631683 15 8 0.000979500 -0.000000001 -0.000618278 16 1 -0.000042382 0.000097601 0.000107359 17 1 -0.000601926 0.000234626 -0.000875644 18 1 -0.000042383 -0.000097601 0.000107359 19 1 -0.000601929 -0.000234629 -0.000875649 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674494 RMS 0.002189449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895810 -0.727752 0.429828 2 6 0 -1.850830 -1.415943 -0.073708 3 6 0 -0.694184 -0.740444 -0.674835 4 6 0 -0.694185 0.740444 -0.674835 5 6 0 -1.850831 1.415942 -0.073709 6 6 0 -2.895811 0.727750 0.429828 7 1 0 -3.763753 -1.230093 0.855811 8 1 0 -1.832098 -2.506142 -0.070601 9 1 0 -1.832100 2.506141 -0.070601 10 1 0 -3.763753 1.230091 0.855811 11 6 0 0.374834 1.458467 -1.090698 12 6 0 0.374835 -1.458467 -1.090697 13 16 0 1.818569 0.000000 0.406981 14 8 0 1.374277 0.000004 1.748945 15 8 0 3.094296 -0.000001 -0.209629 16 1 0 1.155930 1.093033 -1.747759 17 1 0 0.454068 2.526185 -0.926340 18 1 0 1.155931 -1.093033 -1.747758 19 1 0 0.454070 -2.526184 -0.926338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463249 1.468155 0.000000 4 C 2.867583 2.519759 1.480887 0.000000 5 C 2.437407 2.831885 2.519758 1.468155 0.000000 6 C 1.455502 2.437407 2.867583 2.463249 1.348755 7 H 1.089556 2.134905 3.464806 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492887 3.922130 9 H 3.440926 3.922130 3.492887 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464806 2.134905 11 C 4.217661 3.774928 2.480111 1.353256 2.447378 12 C 3.680090 2.447377 1.353256 2.480111 3.774928 13 S 4.770274 3.962379 2.834169 2.834170 3.962379 14 O 4.528061 3.965890 3.271315 3.271314 3.965888 15 O 6.067940 5.145642 3.888092 3.888093 5.145643 16 H 4.947094 4.258874 2.817042 2.167581 3.456490 17 H 4.863022 4.645418 3.471686 2.137899 2.696698 18 H 4.614316 3.456490 2.167581 2.817042 4.258874 19 H 4.036737 2.696698 2.137899 3.471686 4.645418 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680090 5.305200 4.650728 2.647408 4.579187 12 C 4.217661 4.579187 2.647408 4.650728 5.305200 13 S 4.770275 5.733838 4.453785 4.453786 5.733838 14 O 4.528060 5.358187 4.457841 4.457838 5.358186 15 O 6.067941 7.048483 5.528962 5.528965 7.048484 16 H 4.614316 6.031481 4.969429 3.706487 5.567822 17 H 4.036737 5.922474 5.593135 2.441158 4.758775 18 H 4.947094 5.567822 3.706487 4.969429 6.031481 19 H 4.863022 4.758775 2.441158 5.593135 5.922474 11 12 13 14 15 11 C 0.000000 12 C 2.916934 0.000000 13 S 2.540579 2.540577 0.000000 14 O 3.345082 3.345084 1.413599 0.000000 15 O 3.209188 3.209186 1.416928 2.606622 0.000000 16 H 1.084151 2.748089 2.505337 3.670058 2.705149 17 H 1.083195 3.988827 3.165631 3.792825 3.723720 18 H 2.748089 1.084151 2.505337 3.670059 2.705147 19 H 3.988827 1.083195 3.165629 3.792828 3.723717 16 17 18 19 16 H 0.000000 17 H 1.794788 0.000000 18 H 2.186066 3.777046 0.000000 19 H 3.777046 5.052369 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150258 0.6882734 0.6459295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8519163388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480704125437E-03 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063087 -0.000059804 0.000342650 2 6 -0.000259120 -0.000038565 0.000154552 3 6 -0.000099368 -0.000293318 -0.000579309 4 6 -0.000099362 0.000293302 -0.000579306 5 6 -0.000259113 0.000038562 0.000154544 6 6 -0.000063084 0.000059810 0.000342645 7 1 0.000007260 0.000005828 0.000061912 8 1 -0.000019188 -0.000003307 0.000044241 9 1 -0.000019187 0.000003306 0.000044239 10 1 0.000007260 -0.000005827 0.000061911 11 6 -0.003681527 0.002168954 -0.005139616 12 6 -0.003681546 -0.002168978 -0.005139645 13 16 0.008533614 0.000000051 0.009660276 14 8 0.000053332 -0.000000010 0.002730700 15 8 0.000965912 -0.000000001 -0.000497892 16 1 -0.000065115 0.000090642 0.000048651 17 1 -0.000596281 0.000200423 -0.000879600 18 1 -0.000065116 -0.000090644 0.000048652 19 1 -0.000596283 -0.000200425 -0.000879604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660276 RMS 0.002167587 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= -0.0001839071 Current lowest Hessian eigenvalue = 0.0000546906 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46555 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895936 -0.727983 0.430796 2 6 0 -1.851645 -1.415994 -0.073266 3 6 0 -0.694465 -0.741268 -0.676546 4 6 0 -0.694465 0.741268 -0.676546 5 6 0 -1.851646 1.415993 -0.073267 6 6 0 -2.895937 0.727981 0.430796 7 1 0 -3.763491 -1.229961 0.857947 8 1 0 -1.832689 -2.506220 -0.069212 9 1 0 -1.832691 2.506219 -0.069213 10 1 0 -3.763492 1.229959 0.857947 11 6 0 0.364621 1.463933 -1.104763 12 6 0 0.364622 -1.463933 -1.104763 13 16 0 1.827257 0.000000 0.416893 14 8 0 1.374587 0.000004 1.754671 15 8 0 3.096308 -0.000001 -0.210530 16 1 0 1.155077 1.094571 -1.747686 17 1 0 0.435174 2.534196 -0.954383 18 1 0 1.155078 -1.094570 -1.747686 19 1 0 0.435176 -2.534195 -0.954382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482535 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 1.089538 2.134695 3.465893 3.957188 3.394611 8 H 2.131345 1.090399 2.186199 3.494365 3.922261 9 H 3.441012 3.922261 3.494365 2.186199 1.090399 10 H 2.183724 3.394611 3.957188 3.465893 2.134695 11 C 4.218254 3.777538 2.483534 1.351769 2.445020 12 C 3.678424 2.445020 1.351769 2.483534 3.777538 13 S 4.778986 3.972356 2.846782 2.846783 3.972357 14 O 4.529899 3.969254 3.277389 3.277387 3.969252 15 O 6.070276 5.148409 3.890579 3.890580 5.148411 16 H 4.947545 4.259929 2.817526 2.166327 3.456498 17 H 4.863828 4.648645 3.475908 2.137257 2.693750 18 H 4.614205 3.456498 2.166327 2.817526 4.259929 19 H 4.034530 2.693750 2.137257 3.475908 4.648645 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306584 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678424 5.305715 4.654316 2.643275 4.576930 12 C 4.218254 4.576930 2.643275 4.654316 5.305715 13 S 4.778987 5.741411 4.462359 4.462360 5.741412 14 O 4.529898 5.358804 4.460306 4.460303 5.358802 15 O 6.070277 7.050624 5.531376 5.531378 7.050625 16 H 4.614205 6.032006 4.970887 3.706317 5.567763 17 H 4.034530 5.923024 5.597546 2.434650 4.755457 18 H 4.947545 5.567763 3.706316 4.970888 6.032006 19 H 4.863828 4.755457 2.434650 5.597546 5.923024 11 12 13 14 15 11 C 0.000000 12 C 2.927866 0.000000 13 S 2.568627 2.568625 0.000000 14 O 3.367416 3.367418 1.412290 0.000000 15 O 3.225658 3.225656 1.415680 2.612727 0.000000 16 H 1.083790 2.753927 2.517005 3.675972 2.707271 17 H 1.083076 4.001577 3.200069 3.826696 3.749281 18 H 2.753927 1.083790 2.517004 3.675974 2.707269 19 H 4.001577 1.083076 3.200067 3.826699 3.749277 16 17 18 19 16 H 0.000000 17 H 1.794467 0.000000 18 H 2.189141 3.783588 0.000000 19 H 3.783587 5.068391 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007948 0.6858242 0.6445521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5371135988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143010565500E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067231 -0.000043113 0.000374414 2 6 -0.000258547 -0.000010425 0.000122231 3 6 -0.000190095 -0.000238138 -0.000631123 4 6 -0.000190091 0.000238124 -0.000631120 5 6 -0.000258540 0.000010422 0.000122224 6 6 -0.000067230 0.000043118 0.000374409 7 1 0.000009961 0.000004270 0.000067575 8 1 -0.000017160 -0.000000720 0.000040932 9 1 -0.000017160 0.000000720 0.000040930 10 1 0.000009962 -0.000004269 0.000067574 11 6 -0.003508822 0.001828206 -0.005014977 12 6 -0.003508838 -0.001828227 -0.005015003 13 16 0.008190235 0.000000042 0.009385803 14 8 0.000250575 -0.000000008 0.002762759 15 8 0.000930098 0.000000000 -0.000349118 16 1 -0.000085831 0.000076579 -0.000005314 17 1 -0.000567725 0.000159819 -0.000853439 18 1 -0.000085833 -0.000076580 -0.000005314 19 1 -0.000567727 -0.000159821 -0.000853443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385803 RMS 0.002090480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006531804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896083 -0.728163 0.431903 2 6 0 -1.852478 -1.415983 -0.072907 3 6 0 -0.695082 -0.741935 -0.678483 4 6 0 -0.695082 0.741934 -0.678483 5 6 0 -1.852479 1.415982 -0.072907 6 6 0 -2.896083 0.728162 0.431903 7 1 0 -3.763121 -1.229866 0.860373 8 1 0 -1.833250 -2.506229 -0.067877 9 1 0 -1.833252 2.506228 -0.067877 10 1 0 -3.763121 1.229863 0.860373 11 6 0 0.354565 1.468653 -1.119054 12 6 0 0.354566 -1.468653 -1.119053 13 16 0 1.835910 0.000000 0.426897 14 8 0 1.375356 0.000004 1.760697 15 8 0 3.098328 -0.000001 -0.211135 16 1 0 1.153206 1.095802 -1.749154 17 1 0 0.416588 2.541190 -0.982629 18 1 0 1.153206 -1.095802 -1.749154 19 1 0 0.416590 -2.541189 -0.982628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831966 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 1.089516 2.134527 3.466845 3.958400 3.394418 8 H 2.130941 1.090427 2.186550 3.495544 3.922262 9 H 3.441029 3.922262 3.495544 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 C 4.218789 3.779761 2.486476 1.350549 2.442998 12 C 3.677025 2.442998 1.350549 2.486476 3.779761 13 S 4.787693 3.982338 2.859764 2.859765 3.982339 14 O 4.532230 3.973164 3.284324 3.284323 3.973163 15 O 6.072617 5.151174 3.893435 3.893436 5.151175 16 H 4.947787 4.260635 2.817762 2.165116 3.456365 17 H 4.864500 4.651395 3.479543 2.136735 2.691162 18 H 4.613991 3.456365 2.165116 2.817762 4.260635 19 H 4.032587 2.691162 2.136735 3.479543 4.651395 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493021 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493021 0.000000 11 C 3.677025 5.306173 4.657381 2.639712 4.574986 12 C 4.218789 4.574986 2.639711 4.657381 5.306173 13 S 4.787693 5.748879 4.470875 4.470876 5.748880 14 O 4.532229 5.359767 4.463187 4.463184 5.359766 15 O 6.072618 7.052671 5.533730 5.533732 7.052672 16 H 4.613991 6.032299 4.971946 3.706065 5.567574 17 H 4.032588 5.923468 5.601337 2.428945 4.752494 18 H 4.947787 5.567573 3.706065 4.971946 6.032299 19 H 4.864500 4.752494 2.428945 5.601337 5.923468 11 12 13 14 15 11 C 0.000000 12 C 2.937306 0.000000 13 S 2.596400 2.596398 0.000000 14 O 3.389972 3.389974 1.411075 0.000000 15 O 3.241836 3.241833 1.414491 2.618541 0.000000 16 H 1.083453 2.758856 2.530231 3.683637 2.711049 17 H 1.082955 4.012642 3.234020 3.860402 3.774200 18 H 2.758856 1.083453 2.530230 3.683639 2.711048 19 H 4.012642 1.082955 3.234018 3.860405 3.774196 16 17 18 19 16 H 0.000000 17 H 1.794244 0.000000 18 H 2.191604 3.789179 0.000000 19 H 3.789178 5.082379 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868289 0.6832877 0.6432036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2234139280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233469786792E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065077 -0.000029925 0.000402059 2 6 -0.000256530 0.000007957 0.000090142 3 6 -0.000283553 -0.000189233 -0.000689079 4 6 -0.000283549 0.000189221 -0.000689075 5 6 -0.000256525 -0.000007960 0.000090137 6 6 -0.000065076 0.000029930 0.000402054 7 1 0.000012682 0.000003034 0.000072436 8 1 -0.000015335 0.000001042 0.000036844 9 1 -0.000015334 -0.000001042 0.000036843 10 1 0.000012682 -0.000003033 0.000072435 11 6 -0.003279823 0.001468690 -0.004801224 12 6 -0.003279838 -0.001468709 -0.004801246 13 16 0.007687829 0.000000034 0.008933099 14 8 0.000457244 -0.000000006 0.002746644 15 8 0.000882509 0.000000002 -0.000186198 16 1 -0.000102897 0.000057348 -0.000052306 17 1 -0.000523253 0.000118341 -0.000805629 18 1 -0.000102898 -0.000057349 -0.000052306 19 1 -0.000523256 -0.000118343 -0.000805633 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933099 RMS 0.001977889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896231 -0.728305 0.433170 2 6 0 -1.853345 -1.415934 -0.072632 3 6 0 -0.696070 -0.742470 -0.680721 4 6 0 -0.696070 0.742469 -0.680722 5 6 0 -1.853346 1.415933 -0.072632 6 6 0 -2.896232 0.728304 0.433170 7 1 0 -3.762621 -1.229798 0.863133 8 1 0 -1.833793 -2.506190 -0.066607 9 1 0 -1.833795 2.506189 -0.066607 10 1 0 -3.762622 1.229796 0.863133 11 6 0 0.344663 1.472593 -1.133560 12 6 0 0.344664 -1.472593 -1.133559 13 16 0 1.844494 0.000000 0.436975 14 8 0 1.376660 0.000004 1.767045 15 8 0 3.100366 -0.000001 -0.211397 16 1 0 1.150365 1.096533 -1.752127 17 1 0 0.398559 2.547095 -1.010826 18 1 0 1.150366 -1.096532 -1.752127 19 1 0 0.398561 -2.547095 -1.010825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 1.089493 2.134394 3.467667 3.959427 3.394242 8 H 2.130592 1.090448 2.186838 3.496475 3.922176 9 H 3.441003 3.922176 3.496475 2.186838 1.090448 10 H 2.183956 3.394242 3.959427 3.467667 2.134394 11 C 4.219240 3.781587 2.488914 1.349544 2.441315 12 C 3.675868 2.441315 1.349544 2.488914 3.781587 13 S 4.796344 3.992316 2.873146 2.873147 3.992316 14 O 4.535113 3.977716 3.292269 3.292267 3.977714 15 O 6.074954 5.153967 3.896723 3.896724 5.153968 16 H 4.947777 4.260924 2.817652 2.163930 3.456155 17 H 4.865081 4.653695 3.482588 2.136319 2.689018 18 H 4.613682 3.456154 2.163930 2.817652 4.260924 19 H 4.030976 2.689017 2.136319 3.482588 4.653695 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675868 5.306551 4.659911 2.636737 4.573349 12 C 4.219240 4.573349 2.636737 4.659911 5.306551 13 S 4.796345 5.756193 4.479328 4.479329 5.756194 14 O 4.535112 5.361126 4.466575 4.466572 5.361125 15 O 6.074955 7.054616 5.536052 5.536054 7.054617 16 H 4.613682 6.032316 4.972503 3.705849 5.567297 17 H 4.030977 5.923856 5.604519 2.424176 4.749993 18 H 4.947777 5.567297 3.705849 4.972504 6.032316 19 H 4.865081 4.749993 2.424176 5.604519 5.923856 11 12 13 14 15 11 C 0.000000 12 C 2.945187 0.000000 13 S 2.623853 2.623852 0.000000 14 O 3.412777 3.412779 1.409949 0.000000 15 O 3.257732 3.257730 1.413364 2.624004 0.000000 16 H 1.083146 2.762642 2.544870 3.692987 2.716383 17 H 1.082831 4.021923 3.267193 3.893703 3.798229 18 H 2.762642 1.083146 2.544870 3.692989 2.716382 19 H 4.021923 1.082831 3.267191 3.893706 3.798226 16 17 18 19 16 H 0.000000 17 H 1.794121 0.000000 18 H 2.193065 3.793516 0.000000 19 H 3.793516 5.094190 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731201 0.6806630 0.6418838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9109200309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318261932159E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056676 -0.000020278 0.000426291 2 6 -0.000254806 0.000017003 0.000057870 3 6 -0.000375057 -0.000148189 -0.000750901 4 6 -0.000375053 0.000148179 -0.000750896 5 6 -0.000254801 -0.000017005 0.000057865 6 6 -0.000056675 0.000020282 0.000426286 7 1 0.000015516 0.000002157 0.000076799 8 1 -0.000013886 0.000002000 0.000032194 9 1 -0.000013886 -0.000002001 0.000032193 10 1 0.000015517 -0.000002156 0.000076799 11 6 -0.003019723 0.001118817 -0.004527569 12 6 -0.003019734 -0.001118834 -0.004527586 13 16 0.007086083 0.000000025 0.008364056 14 8 0.000662430 -0.000000002 0.002696421 15 8 0.000830352 0.000000002 -0.000020385 16 1 -0.000115670 0.000035399 -0.000091160 17 1 -0.000469129 0.000079899 -0.000743556 18 1 -0.000115671 -0.000035400 -0.000091161 19 1 -0.000469131 -0.000079900 -0.000743559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364056 RMS 0.001844330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896361 -0.728418 0.434618 2 6 0 -1.854265 -1.415866 -0.072452 3 6 0 -0.697465 -0.742894 -0.683336 4 6 0 -0.697466 0.742894 -0.683336 5 6 0 -1.854266 1.415865 -0.072452 6 6 0 -2.896362 0.728417 0.434618 7 1 0 -3.761967 -1.229750 0.866285 8 1 0 -1.834337 -2.506124 -0.065427 9 1 0 -1.834339 2.506123 -0.065427 10 1 0 -3.761968 1.229748 0.866285 11 6 0 0.334918 1.475735 -1.148254 12 6 0 0.334919 -1.475735 -1.148253 13 16 0 1.852970 0.000000 0.447097 14 8 0 1.378573 0.000004 1.773740 15 8 0 3.102434 -0.000001 -0.211268 16 1 0 1.146607 1.096608 -1.756557 17 1 0 0.381309 2.551881 -1.038729 18 1 0 1.146608 -1.096608 -1.756557 19 1 0 0.381311 -2.551881 -1.038728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872233 2.524205 1.485788 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 1.089470 2.134290 3.468361 3.960281 3.394088 8 H 2.130300 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497200 2.187069 1.090462 10 H 2.184039 3.394088 3.960280 3.468361 2.134290 11 C 4.219590 3.783019 2.490839 1.348711 2.439972 12 C 3.674934 2.439972 1.348711 2.490839 3.783019 13 S 4.804882 4.002275 2.886951 2.886952 4.002275 14 O 4.538603 3.983009 3.301372 3.301370 3.983007 15 O 6.077278 5.156822 3.900509 3.900510 5.156823 16 H 4.947480 4.260748 2.817122 2.162758 3.455919 17 H 4.865618 4.655588 3.485054 2.135999 2.687382 18 H 4.613286 3.455919 2.162758 2.817122 4.260748 19 H 4.029752 2.687382 2.135999 3.485054 4.655588 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130300 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674934 5.306834 4.661908 2.634367 4.572019 12 C 4.219590 4.572019 2.634367 4.661908 5.306834 13 S 4.804883 5.763291 4.487713 4.487714 5.763291 14 O 4.538602 5.362922 4.470571 4.470568 5.362920 15 O 6.077278 7.056444 5.538378 5.538380 7.056445 16 H 4.613286 6.032027 4.972487 3.705765 5.566969 17 H 4.029752 5.924234 5.607122 2.420435 4.748038 18 H 4.947481 5.566969 3.705765 4.972487 6.032027 19 H 4.865618 4.748038 2.420435 5.607122 5.924234 11 12 13 14 15 11 C 0.000000 12 C 2.951469 0.000000 13 S 2.650928 2.650927 0.000000 14 O 3.435847 3.435850 1.408912 0.000000 15 O 3.273359 3.273357 1.412305 2.629059 0.000000 16 H 1.082870 2.765107 2.560779 3.703964 2.723184 17 H 1.082700 4.029371 3.299327 3.926397 3.821166 18 H 2.765107 1.082870 2.560779 3.703966 2.723182 19 H 4.029371 1.082700 3.299325 3.926400 3.821163 16 17 18 19 16 H 0.000000 17 H 1.794095 0.000000 18 H 2.193216 3.796370 0.000000 19 H 3.796370 5.103761 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596576 0.6779508 0.6405919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995925740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396787105694E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042554 -0.000013772 0.000447633 2 6 -0.000254309 0.000018510 0.000024400 3 6 -0.000460115 -0.000114935 -0.000812728 4 6 -0.000460112 0.000114926 -0.000812724 5 6 -0.000254303 -0.000018512 0.000024397 6 6 -0.000042553 0.000013776 0.000447629 7 1 0.000018545 0.000001619 0.000080834 8 1 -0.000012955 0.000002306 0.000026992 9 1 -0.000012954 -0.000002306 0.000026991 10 1 0.000018545 -0.000001618 0.000080833 11 6 -0.002746972 0.000798959 -0.004216323 12 6 -0.002746983 -0.000798973 -0.004216338 13 16 0.006430923 0.000000019 0.007726337 14 8 0.000857295 0.000000000 0.002622371 15 8 0.000778152 0.000000004 0.000139626 16 1 -0.000124044 0.000013176 -0.000121417 17 1 -0.000410781 0.000046959 -0.000673548 18 1 -0.000124045 -0.000013177 -0.000121417 19 1 -0.000410782 -0.000046960 -0.000673550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726337 RMS 0.001700596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896450 -0.728510 0.436272 2 6 0 -1.855257 -1.415801 -0.072388 3 6 0 -0.699300 -0.743227 -0.686394 4 6 0 -0.699301 0.743227 -0.686394 5 6 0 -1.855258 1.415800 -0.072389 6 6 0 -2.896450 0.728509 0.436272 7 1 0 -3.761124 -1.229713 0.869894 8 1 0 -1.834907 -2.506051 -0.064376 9 1 0 -1.834909 2.506050 -0.064377 10 1 0 -3.761125 1.229711 0.869894 11 6 0 0.325345 1.478081 -1.163095 12 6 0 0.325346 -1.478081 -1.163095 13 16 0 1.861289 0.000000 0.457228 14 8 0 1.381172 0.000004 1.780804 15 8 0 3.104546 -0.000001 -0.210704 16 1 0 1.141992 1.095927 -1.762373 17 1 0 0.365020 2.555559 -1.066107 18 1 0 1.141993 -1.095927 -1.762372 19 1 0 0.365022 -2.555559 -1.066106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 1.089447 2.134210 3.468928 3.960970 3.393960 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440916 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393960 3.960970 3.468928 2.134210 11 C 4.219832 3.784074 2.492258 1.348018 2.438964 12 C 3.674207 2.438964 1.348018 2.492258 3.784074 13 S 4.813237 4.012194 2.901186 2.901186 4.012195 14 O 4.542746 3.989147 3.311770 3.311769 3.989145 15 O 6.079576 5.159774 3.904857 3.904858 5.159775 16 H 4.946880 4.260085 2.816128 2.161593 3.455701 17 H 4.866152 4.657124 3.486969 2.135769 2.686291 18 H 4.612814 3.455701 2.161593 2.816128 4.260085 19 H 4.028950 2.686291 2.135769 3.486969 4.657124 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440916 2.492431 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 C 3.674207 5.307016 4.663387 2.632603 4.570991 12 C 4.219831 4.570991 2.632603 4.663387 5.307016 13 S 4.813237 5.770097 4.496024 4.496025 5.770097 14 O 4.542745 5.365181 4.475283 4.475280 5.365179 15 O 6.079577 7.058137 5.540748 5.540750 7.058138 16 H 4.612814 6.031416 4.971858 3.705884 5.566622 17 H 4.028950 5.924647 5.609192 2.417768 4.746687 18 H 4.946880 5.566621 3.705883 4.971858 6.031416 19 H 4.866152 4.746687 2.417767 5.609192 5.924647 11 12 13 14 15 11 C 0.000000 12 C 2.956161 0.000000 13 S 2.677554 2.677553 0.000000 14 O 3.459194 3.459197 1.407965 0.000000 15 O 3.288728 3.288726 1.411318 2.633652 0.000000 16 H 1.082630 2.766146 2.577804 3.716498 2.731364 17 H 1.082562 4.035000 3.330203 3.958324 3.842864 18 H 2.766146 1.082630 2.577803 3.716499 2.731363 19 H 4.035000 1.082562 3.330202 3.958327 3.842861 16 17 18 19 16 H 0.000000 17 H 1.794156 0.000000 18 H 2.191854 3.797607 0.000000 19 H 3.797607 5.111118 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): 1.8464284 0.6751550 0.6393264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2893137313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468876103542E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023647 -0.000009708 0.000466362 2 6 -0.000255324 0.000014956 -0.000011259 3 6 -0.000534613 -0.000088682 -0.000870013 4 6 -0.000534611 0.000088674 -0.000870011 5 6 -0.000255320 -0.000014958 -0.000011263 6 6 -0.000023646 0.000009711 0.000466359 7 1 0.000021794 0.000001359 0.000084570 8 1 -0.000012646 0.000002144 0.000021152 9 1 -0.000012646 -0.000002145 0.000021152 10 1 0.000021795 -0.000001358 0.000084570 11 6 -0.002475335 0.000522875 -0.003885160 12 6 -0.002475345 -0.000522887 -0.003885172 13 16 0.005757979 0.000000015 0.007057343 14 8 0.001034778 0.000000001 0.002532075 15 8 0.000728672 0.000000004 0.000287066 16 1 -0.000128254 -0.000007133 -0.000143123 17 1 -0.000352689 0.000020752 -0.000600761 18 1 -0.000128254 0.000007133 -0.000143123 19 1 -0.000352690 -0.000020753 -0.000600762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057343 RMS 0.001554715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68684 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896470 -0.728587 0.438159 2 6 0 -1.856340 -1.415752 -0.072473 3 6 0 -0.701598 -0.743484 -0.689953 4 6 0 -0.701598 0.743484 -0.689953 5 6 0 -1.856341 1.415751 -0.072474 6 6 0 -2.896471 0.728585 0.438159 7 1 0 -3.760051 -1.229681 0.874025 8 1 0 -1.835536 -2.505988 -0.063516 9 1 0 -1.835537 2.505987 -0.063516 10 1 0 -3.760052 1.229679 0.874025 11 6 0 0.315955 1.479665 -1.178026 12 6 0 0.315956 -1.479665 -1.178025 13 16 0 1.869401 0.000000 0.467322 14 8 0 1.384521 0.000004 1.788252 15 8 0 3.106714 -0.000001 -0.209669 16 1 0 1.136597 1.094456 -1.769468 17 1 0 0.349815 2.558188 -1.092752 18 1 0 1.136597 -1.094455 -1.769468 19 1 0 0.349817 -2.558188 -1.092751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873516 2.525275 1.486968 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467858 1.347150 7 H 1.089425 2.134150 3.469373 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469373 2.134150 11 C 4.219965 3.784779 2.493195 1.347439 2.438278 12 C 3.673670 2.438278 1.347439 2.493195 3.784779 13 S 4.821329 4.022049 2.915834 2.915834 4.022049 14 O 4.547580 3.996228 3.323577 3.323576 3.996226 15 O 6.081837 5.162856 3.909819 3.909819 5.162857 16 H 4.945981 4.258944 2.814664 2.160438 3.455531 17 H 4.866718 4.658357 3.488375 2.135619 2.685750 18 H 4.612278 3.455531 2.160438 2.814664 4.258944 19 H 4.028586 2.685750 2.135619 3.488375 4.658357 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664384 2.631423 4.570256 12 C 4.219965 4.570256 2.631423 4.664384 5.307099 13 S 4.821329 5.776526 4.504255 4.504256 5.776526 14 O 4.547579 5.367919 4.480826 4.480823 5.367918 15 O 6.081838 7.059672 5.543209 5.543211 7.059673 16 H 4.612278 6.030491 4.970617 3.706248 5.566283 17 H 4.028586 5.925130 5.610790 2.416157 4.745962 18 H 4.945981 5.566283 3.706248 4.970617 6.030491 19 H 4.866718 4.745962 2.416157 5.610790 5.925130 11 12 13 14 15 11 C 0.000000 12 C 2.959330 0.000000 13 S 2.703659 2.703658 0.000000 14 O 3.482820 3.482822 1.407112 0.000000 15 O 3.303856 3.303854 1.410412 2.637733 0.000000 16 H 1.082424 2.765746 2.595778 3.730504 2.740834 17 H 1.082418 4.038895 3.359658 3.989375 3.863245 18 H 2.765746 1.082424 2.595778 3.730506 2.740833 19 H 4.038895 1.082418 3.359656 3.989378 3.863242 16 17 18 19 16 H 0.000000 17 H 1.794291 0.000000 18 H 2.188911 3.797206 0.000000 19 H 3.797206 5.116376 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334164 0.6722822 0.6380851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9799014028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534664242161E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001151 -0.000007434 0.000482386 2 6 -0.000257705 0.000008918 -0.000049491 3 6 -0.000595114 -0.000068306 -0.000918430 4 6 -0.000595111 0.000068298 -0.000918428 5 6 -0.000257702 -0.000008919 -0.000049492 6 6 -0.000001151 0.000007436 0.000482383 7 1 0.000025228 0.000001300 0.000087903 8 1 -0.000013017 0.000001713 0.000014606 9 1 -0.000013017 -0.000001713 0.000014605 10 1 0.000025228 -0.000001300 0.000087902 11 6 -0.002215006 0.000298373 -0.003548239 12 6 -0.002215014 -0.000298384 -0.003548248 13 16 0.005094887 0.000000011 0.006386491 14 8 0.001189611 0.000000002 0.002430982 15 8 0.000683187 0.000000005 0.000416991 16 1 -0.000128825 -0.000023822 -0.000156760 17 1 -0.000298252 0.000001483 -0.000529200 18 1 -0.000128825 0.000023821 -0.000156760 19 1 -0.000298253 -0.000001484 -0.000529202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386491 RMS 0.001412527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896396 -0.728653 0.440301 2 6 0 -1.857533 -1.415731 -0.072745 3 6 0 -0.704362 -0.743680 -0.694052 4 6 0 -0.704363 0.743680 -0.694052 5 6 0 -1.857534 1.415730 -0.072746 6 6 0 -2.896397 0.728651 0.440301 7 1 0 -3.758707 -1.229648 0.878739 8 1 0 -1.836267 -2.505945 -0.062928 9 1 0 -1.836268 2.505944 -0.062928 10 1 0 -3.758707 1.229646 0.878739 11 6 0 0.306762 1.480556 -1.192975 12 6 0 0.306763 -1.480556 -1.192974 13 16 0 1.877250 0.000000 0.477333 14 8 0 1.388675 0.000004 1.796093 15 8 0 3.108952 -0.000001 -0.208132 16 1 0 1.130517 1.092232 -1.777701 17 1 0 0.335750 2.559871 -1.118488 18 1 0 1.130517 -1.092231 -1.777701 19 1 0 0.335752 -2.559871 -1.118487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 C 3.673306 2.437887 1.346953 2.493696 3.785177 13 S 4.829079 4.031809 2.930857 2.930858 4.031810 14 O 4.553125 4.004338 3.336868 3.336867 4.004336 15 O 6.084045 5.166100 3.915424 3.915425 5.166102 16 H 4.944814 4.257369 2.812765 2.159298 3.455426 17 H 4.867338 4.659343 3.489331 2.135540 2.685727 18 H 4.611698 3.455426 2.159298 2.812766 4.257369 19 H 4.028642 2.685727 2.135540 3.489331 4.659343 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673306 5.307093 4.664951 2.630780 4.569792 12 C 4.220002 4.569792 2.630780 4.664951 5.307093 13 S 4.829080 5.782489 4.512411 4.512412 5.782489 14 O 4.553124 5.371137 4.487314 4.487310 5.371136 15 O 6.084046 7.061024 5.545812 5.545814 7.061025 16 H 4.611698 6.029288 4.968816 3.706864 5.565974 17 H 4.028642 5.925702 5.611983 2.415529 4.745840 18 H 4.944814 5.565974 3.706864 4.968816 6.029288 19 H 4.867338 4.745840 2.415528 5.611983 5.925702 11 12 13 14 15 11 C 0.000000 12 C 2.961111 0.000000 13 S 2.729177 2.729176 0.000000 14 O 3.506721 3.506724 1.406355 0.000000 15 O 3.318770 3.318768 1.409593 2.641263 0.000000 16 H 1.082253 2.764003 2.614529 3.745879 2.751495 17 H 1.082271 4.041217 3.387596 4.019497 3.882311 18 H 2.764003 1.082253 2.614528 3.745881 2.751494 19 H 4.041217 1.082271 3.387595 4.019500 3.882309 16 17 18 19 16 H 0.000000 17 H 1.794486 0.000000 18 H 2.184463 3.795269 0.000000 19 H 3.795269 5.119742 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206022 0.6693427 0.6368650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6711208316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594486657553E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023553 -0.000006369 0.000495220 2 6 -0.000261011 0.000002604 -0.000089732 3 6 -0.000639398 -0.000052682 -0.000954591 4 6 -0.000639396 0.000052676 -0.000954589 5 6 -0.000261008 -0.000002606 -0.000089734 6 6 0.000023554 0.000006371 0.000495218 7 1 0.000028754 0.000001369 0.000090629 8 1 -0.000014048 0.000001181 0.000007402 9 1 -0.000014048 -0.000001181 0.000007402 10 1 0.000028754 -0.000001369 0.000090628 11 6 -0.001973134 0.000127704 -0.003216755 12 6 -0.001973140 -0.000127713 -0.003216763 13 16 0.004462592 0.000000010 0.005736555 14 8 0.001318279 0.000000002 0.002322973 15 8 0.000641887 0.000000004 0.000526091 16 1 -0.000126358 -0.000035868 -0.000163257 17 1 -0.000249736 -0.000011401 -0.000461719 18 1 -0.000126359 0.000035867 -0.000163257 19 1 -0.000249737 0.000011400 -0.000461720 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736555 RMS 0.001278070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17532 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896201 -0.728711 0.442718 2 6 0 -1.858853 -1.415741 -0.073249 3 6 0 -0.707582 -0.743827 -0.698708 4 6 0 -0.707582 0.743826 -0.698709 5 6 0 -1.858853 1.415739 -0.073249 6 6 0 -2.896201 0.728709 0.442718 7 1 0 -3.757050 -1.229612 0.884083 8 1 0 -1.837149 -2.505929 -0.062707 9 1 0 -1.837150 2.505928 -0.062708 10 1 0 -3.757051 1.229610 0.884083 11 6 0 0.297771 1.480851 -1.207866 12 6 0 0.297772 -1.480851 -1.207866 13 16 0 1.884790 0.000000 0.487212 14 8 0 1.393670 0.000004 1.804325 15 8 0 3.111268 -0.000001 -0.206081 16 1 0 1.123862 1.089366 -1.786902 17 1 0 0.322806 2.560747 -1.143177 18 1 0 1.123862 -1.089365 -1.786902 19 1 0 0.322808 -2.560747 -1.143176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 C 3.673092 2.437750 1.346544 2.493826 3.785317 13 S 4.836411 4.041447 2.946197 2.946197 4.041448 14 O 4.559385 4.013542 3.351674 3.351672 4.013540 15 O 6.086184 5.169532 3.921679 3.921680 5.169533 16 H 4.943431 4.255438 2.810506 2.158182 3.455390 17 H 4.868019 4.660133 3.489908 2.135522 2.686155 18 H 4.611094 3.455390 2.158182 2.810506 4.255438 19 H 4.029074 2.686155 2.135522 3.489908 4.660133 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673092 5.307018 4.665156 2.630600 4.569568 12 C 4.219958 4.569568 2.630600 4.665156 5.307018 13 S 4.836411 5.787902 4.520499 4.520500 5.787902 14 O 4.559384 5.374823 4.494852 4.494849 5.374821 15 O 6.086185 7.062166 5.548608 5.548610 7.062167 16 H 4.611094 6.027862 4.966545 3.707706 5.565711 17 H 4.029074 5.926368 5.612845 2.415746 4.746256 18 H 4.943431 5.565711 3.707706 4.966545 6.027862 19 H 4.868019 4.746256 2.415746 5.612845 5.926368 11 12 13 14 15 11 C 0.000000 12 C 2.961702 0.000000 13 S 2.754059 2.754058 0.000000 14 O 3.530892 3.530895 1.405697 0.000000 15 O 3.333506 3.333504 1.408866 2.644215 0.000000 16 H 1.082114 2.761109 2.633880 3.762502 2.763240 17 H 1.082122 4.042193 3.413999 4.048694 3.900141 18 H 2.761109 1.082114 2.633880 3.762503 2.763239 19 H 4.042193 1.082122 3.413998 4.048698 3.900138 16 17 18 19 16 H 0.000000 17 H 1.794724 0.000000 18 H 2.178731 3.792017 0.000000 19 H 3.792017 5.121494 1.794724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079631 0.6663490 0.6356621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626949243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648793588078E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048993 -0.000006094 0.000504047 2 6 -0.000264601 -0.000002435 -0.000130494 3 6 -0.000666770 -0.000040802 -0.000976499 4 6 -0.000666768 0.000040797 -0.000976497 5 6 -0.000264598 0.000002434 -0.000130494 6 6 0.000048994 0.000006095 0.000504045 7 1 0.000032236 0.000001506 0.000092517 8 1 -0.000015623 0.000000676 -0.000000223 9 1 -0.000015623 -0.000000676 -0.000000223 10 1 0.000032236 -0.000001505 0.000092517 11 6 -0.001754011 0.000008120 -0.002899272 12 6 -0.001754018 -0.000008127 -0.002899279 13 16 0.003876155 0.000000005 0.005124436 14 8 0.001418995 0.000000003 0.002210769 15 8 0.000604194 0.000000005 0.000612575 16 1 -0.000121592 -0.000042988 -0.000163862 17 1 -0.000208302 -0.000018918 -0.000400100 18 1 -0.000121592 0.000042988 -0.000163861 19 1 -0.000208303 0.000018917 -0.000400101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124436 RMS 0.001153877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854695 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41956 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895861 -0.728763 0.445420 2 6 0 -1.860312 -1.415779 -0.074025 3 6 0 -0.711225 -0.743935 -0.703920 4 6 0 -0.711226 0.743935 -0.703920 5 6 0 -1.860313 1.415778 -0.074025 6 6 0 -2.895861 0.728762 0.445420 7 1 0 -3.755049 -1.229571 0.890080 8 1 0 -1.838231 -2.505941 -0.062952 9 1 0 -1.838232 2.505940 -0.062953 10 1 0 -3.755050 1.229569 0.890079 11 6 0 0.288979 1.480674 -1.222626 12 6 0 0.288980 -1.480674 -1.222625 13 16 0 1.891979 0.000000 0.496918 14 8 0 1.399521 0.000004 1.812936 15 8 0 3.113666 -0.000001 -0.203517 16 1 0 1.116749 1.086022 -1.796885 17 1 0 0.310900 2.560980 -1.166728 18 1 0 1.116749 -1.086022 -1.796885 19 1 0 0.310901 -2.560980 -1.166727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219857 3.785257 2.493662 1.346198 2.437816 12 C 3.673003 2.437816 1.346198 2.493662 3.785257 13 S 4.843259 4.050937 2.961777 2.961777 4.050938 14 O 4.566345 4.023875 3.367975 3.367974 4.023873 15 O 6.088236 5.173166 3.928566 3.928567 5.173167 16 H 4.941904 4.253252 2.807990 2.157102 3.455413 17 H 4.868752 4.660770 3.490186 2.135553 2.686941 18 H 4.610488 3.455413 2.157102 2.807990 4.253252 19 H 4.029809 2.686941 2.135553 3.490186 4.660770 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306893 4.665079 2.630786 4.569545 12 C 4.219856 4.569545 2.630786 4.665079 5.306893 13 S 4.843259 5.792698 4.528538 4.528539 5.792698 14 O 4.566344 5.378951 4.503527 4.503523 5.378949 15 O 6.088237 7.063076 5.551646 5.551648 7.063076 16 H 4.610488 6.026289 4.963932 3.708719 5.565501 17 H 4.029809 5.927114 5.613445 2.416633 4.747110 18 H 4.941904 5.565501 3.708719 4.963932 6.026290 19 H 4.868752 4.747110 2.416633 5.613445 5.927113 11 12 13 14 15 11 C 0.000000 12 C 2.961348 0.000000 13 S 2.778279 2.778279 0.000000 14 O 3.555324 3.555326 1.405140 0.000000 15 O 3.348109 3.348108 1.408236 2.646579 0.000000 16 H 1.082002 2.757336 2.653669 3.780239 2.775958 17 H 1.081974 4.042100 3.438917 4.077020 3.916873 18 H 2.757336 1.082002 2.653669 3.780241 2.775957 19 H 4.042100 1.081974 3.438916 4.077024 3.916870 16 17 18 19 16 H 0.000000 17 H 1.794991 0.000000 18 H 2.172044 3.787758 0.000000 19 H 3.787758 5.121960 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954754 0.6633153 0.6344720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0543406623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698086311382E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073692 -0.000006320 0.000507905 2 6 -0.000267749 -0.000005421 -0.000169572 3 6 -0.000678100 -0.000031793 -0.000983626 4 6 -0.000678098 0.000031789 -0.000983625 5 6 -0.000267747 0.000005420 -0.000169573 6 6 0.000073693 0.000006322 0.000507904 7 1 0.000035508 0.000001667 0.000093350 8 1 -0.000017546 0.000000281 -0.000007868 9 1 -0.000017546 -0.000000281 -0.000007868 10 1 0.000035508 -0.000001667 0.000093350 11 6 -0.001559454 -0.000067059 -0.002601955 12 6 -0.001559459 0.000067053 -0.002601960 13 16 0.003345382 0.000000006 0.004561672 14 8 0.001491529 0.000000002 0.002096341 15 8 0.000569116 0.000000004 0.000675986 16 1 -0.000115229 -0.000045593 -0.000160009 17 1 -0.000174135 -0.000022281 -0.000345221 18 1 -0.000115229 0.000045592 -0.000160009 19 1 -0.000174135 0.000022280 -0.000345222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561672 RMS 0.001041262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483647 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66381 # 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 -2.895358 -0.728811 0.448405 2 6 0 -1.861919 -1.415841 -0.075106 3 6 0 -0.715249 -0.744015 -0.709661 4 6 0 -0.715250 0.744015 -0.709661 5 6 0 -1.861920 1.415840 -0.075106 6 6 0 -2.895359 0.728809 0.448405 7 1 0 -3.752681 -1.229527 0.896724 8 1 0 -1.839556 -2.505978 -0.063745 9 1 0 -1.839558 2.505977 -0.063745 10 1 0 -3.752682 1.229525 0.896724 11 6 0 0.280375 1.480155 -1.237186 12 6 0 0.280376 -1.480156 -1.237186 13 16 0 1.898793 0.000000 0.506420 14 8 0 1.406220 0.000004 1.821907 15 8 0 3.116145 -0.000001 -0.200461 16 1 0 1.109291 1.082395 -1.807467 17 1 0 0.299900 2.560739 -1.189094 18 1 0 1.109291 -1.082395 -1.807467 19 1 0 0.299901 -2.560739 -1.189093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526358 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393729 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 C 3.673013 2.438031 1.345903 2.493288 3.785056 13 S 4.849579 4.060262 2.977520 2.977521 4.060263 14 O 4.573976 4.035344 3.385710 3.385709 4.035342 15 O 6.090185 5.177010 3.936041 3.936042 5.177011 16 H 4.940307 4.250923 2.805334 2.156067 3.455481 17 H 4.869519 4.661289 3.490241 2.135620 2.687978 18 H 4.609902 3.455481 2.156067 2.805334 4.250923 19 H 4.030762 2.687978 2.135620 3.490241 4.661289 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 C 4.219719 4.569676 2.631234 4.664797 5.306741 13 S 4.849579 5.796830 4.536548 4.536549 5.796830 14 O 4.573975 5.383491 4.513390 4.513387 5.383489 15 O 6.090186 7.063733 5.554960 5.554962 7.063733 16 H 4.609902 6.024650 4.961118 3.709833 5.565346 17 H 4.030762 5.927914 5.613849 2.417992 4.748282 18 H 4.940307 5.565346 3.709833 4.961118 6.024650 19 H 4.869519 4.748282 2.417992 5.613849 5.927914 11 12 13 14 15 11 C 0.000000 12 C 2.960311 0.000000 13 S 2.801838 2.801838 0.000000 14 O 3.580004 3.580006 1.404683 0.000000 15 O 3.362626 3.362624 1.407702 2.648361 0.000000 16 H 1.081912 2.752996 2.673755 3.798959 2.789536 17 H 1.081830 4.041228 3.462457 4.104563 3.932686 18 H 2.752996 1.081912 2.673754 3.798961 2.789535 19 H 4.041228 1.081830 3.462456 4.104566 3.932684 16 17 18 19 16 H 0.000000 17 H 1.795272 0.000000 18 H 2.164790 3.782846 0.000000 19 H 3.782846 5.121478 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831172 0.6602558 0.6332897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7458256995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.742872762089E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096282 -0.000006877 0.000505923 2 6 -0.000269749 -0.000006246 -0.000204522 3 6 -0.000675496 -0.000024943 -0.000976710 4 6 -0.000675495 0.000024939 -0.000976709 5 6 -0.000269747 0.000006245 -0.000204522 6 6 0.000096283 0.000006879 0.000505921 7 1 0.000038398 0.000001829 0.000092978 8 1 -0.000019573 0.000000040 -0.000015041 9 1 -0.000019572 -0.000000040 -0.000015042 10 1 0.000038398 -0.000001829 0.000092978 11 6 -0.001389265 -0.000106943 -0.002328819 12 6 -0.001389269 0.000106937 -0.002328822 13 16 0.002875519 0.000000002 0.004055029 14 8 0.001536980 0.000000003 0.001981199 15 8 0.000535525 0.000000005 0.000716999 16 1 -0.000107916 -0.000044582 -0.000153139 17 1 -0.000146693 -0.000022699 -0.000297281 18 1 -0.000107916 0.000044582 -0.000153139 19 1 -0.000146693 0.000022699 -0.000297282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055029 RMS 0.000940586 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 = 0.003157264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90806 # 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 -2.894684 -0.728853 0.451658 2 6 0 -1.863674 -1.415918 -0.076509 3 6 0 -0.719602 -0.744074 -0.715890 4 6 0 -0.719602 0.744073 -0.715890 5 6 0 -1.863675 1.415917 -0.076509 6 6 0 -2.894684 0.728852 0.451658 7 1 0 -3.749940 -1.229483 0.903981 8 1 0 -1.841156 -2.506035 -0.065136 9 1 0 -1.841157 2.506034 -0.065137 10 1 0 -3.749941 1.229481 0.903981 11 6 0 0.271944 1.479423 -1.251496 12 6 0 0.271945 -1.479423 -1.251496 13 16 0 1.905222 0.000000 0.515699 14 8 0 1.413737 0.000004 1.831207 15 8 0 3.118697 -0.000001 -0.196951 16 1 0 1.101589 1.078677 -1.818481 17 1 0 0.289653 2.560184 -1.210269 18 1 0 1.101590 -1.078677 -1.818481 19 1 0 0.289655 -2.560184 -1.210269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831834 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 C 3.673095 2.438339 1.345651 2.492784 3.784766 13 S 4.855351 4.069412 2.993352 2.993353 4.069412 14 O 4.582236 4.047918 3.404775 3.404774 4.047916 15 O 6.092017 5.181056 3.944044 3.944044 5.181058 16 H 4.938714 4.248559 2.802653 2.155088 3.455573 17 H 4.870295 4.661718 3.490147 2.135712 2.689160 18 H 4.609350 3.455573 2.155088 2.802653 4.248559 19 H 4.031846 2.689160 2.135712 3.490147 4.661718 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 C 4.219568 4.569914 2.631839 4.664388 5.306581 13 S 4.855351 5.800280 4.544549 4.544550 5.800281 14 O 4.582235 5.388409 4.524453 4.524450 5.388408 15 O 6.092018 7.064124 5.558572 5.558574 7.064125 16 H 4.609350 6.023018 4.958238 3.710973 5.565239 17 H 4.031846 5.928739 5.614112 2.419631 4.749647 18 H 4.938714 5.565239 3.710973 4.958238 6.023018 19 H 4.870295 4.749647 2.419631 5.614112 5.928739 11 12 13 14 15 11 C 0.000000 12 C 2.958845 0.000000 13 S 2.824760 2.824759 0.000000 14 O 3.604918 3.604920 1.404322 0.000000 15 O 3.377093 3.377092 1.407264 2.649587 0.000000 16 H 1.081841 2.748392 2.694025 3.818534 2.803860 17 H 1.081692 4.039856 3.484763 4.131425 3.947765 18 H 2.748392 1.081841 2.694024 3.818536 2.803859 19 H 4.039856 1.081692 3.484762 4.131428 3.947763 16 17 18 19 16 H 0.000000 17 H 1.795556 0.000000 18 H 2.157355 3.777628 0.000000 19 H 3.777628 5.120368 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708724 0.6571838 0.6321106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4370259769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.783639258196E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115615 -0.000007655 0.000497555 2 6 -0.000270000 -0.000005276 -0.000233179 3 6 -0.000661752 -0.000019707 -0.000957371 4 6 -0.000661751 0.000019704 -0.000957370 5 6 -0.000269999 0.000005275 -0.000233180 6 6 0.000115616 0.000007656 0.000497554 7 1 0.000040748 0.000001979 0.000091344 8 1 -0.000021456 -0.000000034 -0.000021273 9 1 -0.000021455 0.000000033 -0.000021273 10 1 0.000040748 -0.000001979 0.000091344 11 6 -0.001241861 -0.000121384 -0.002082005 12 6 -0.001241865 0.000121379 -0.002082008 13 16 0.002468001 0.000000001 0.003607191 14 8 0.001557472 0.000000003 0.001866612 15 8 0.000502397 0.000000005 0.000737172 16 1 -0.000100221 -0.000041103 -0.000144526 17 1 -0.000125007 -0.000021243 -0.000256031 18 1 -0.000100222 0.000041103 -0.000144526 19 1 -0.000125008 0.000021242 -0.000256031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607191 RMS 0.000851507 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 = 0.002901711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15232 # 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 -2.893838 -0.728891 0.455149 2 6 0 -1.865571 -1.416002 -0.078234 3 6 0 -0.724229 -0.744117 -0.722551 4 6 0 -0.724229 0.744116 -0.722551 5 6 0 -1.865572 1.416001 -0.078234 6 6 0 -2.893839 0.728890 0.455149 7 1 0 -3.746837 -1.229439 0.911786 8 1 0 -1.843041 -2.506106 -0.067139 9 1 0 -1.843043 2.506105 -0.067140 10 1 0 -3.746838 1.229437 0.911786 11 6 0 0.263666 1.478583 -1.265520 12 6 0 0.263667 -1.478584 -1.265519 13 16 0 1.911276 0.000000 0.524754 14 8 0 1.422022 0.000004 1.840803 15 8 0 3.121308 -0.000001 -0.193042 16 1 0 1.093724 1.075034 -1.829793 17 1 0 0.280007 2.559449 -1.230288 18 1 0 1.093725 -1.075034 -1.829793 19 1 0 0.280008 -2.559449 -1.230288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874706 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874705 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 C 3.673225 2.438692 1.345435 2.492218 3.784432 13 S 4.860581 4.078385 3.009213 3.009213 4.078386 14 O 4.591076 4.061532 3.425039 3.425038 4.061530 15 O 6.093720 5.185287 3.952498 3.952499 5.185288 16 H 4.937182 4.246251 2.800045 2.154170 3.455669 17 H 4.871055 4.662075 3.489962 2.135819 2.690392 18 H 4.608843 3.455669 2.154170 2.800045 4.246251 19 H 4.032982 2.690392 2.135819 3.489962 4.662075 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663913 2.632515 4.570216 12 C 4.219417 4.570216 2.632515 4.663913 5.306429 13 S 4.860581 5.803065 4.552559 4.552560 5.803065 14 O 4.591075 5.393673 4.536680 4.536677 5.393672 15 O 6.093720 7.064247 5.562479 5.562481 7.064248 16 H 4.608843 6.021453 4.955412 3.712076 5.565172 17 H 4.032982 5.929556 5.614276 2.421384 4.751094 18 H 4.937182 5.565172 3.712076 4.955412 6.021453 19 H 4.871055 4.751094 2.421384 5.614276 5.929556 11 12 13 14 15 11 C 0.000000 12 C 2.957167 0.000000 13 S 2.847087 2.847086 0.000000 14 O 3.630045 3.630048 1.404050 0.000000 15 O 3.391539 3.391538 1.406915 2.650302 0.000000 16 H 1.081782 2.743787 2.714402 3.838847 2.818821 17 H 1.081563 4.038220 3.505993 4.157712 3.962279 18 H 2.743787 1.081782 2.714402 3.838849 2.818820 19 H 4.038220 1.081563 3.505993 4.157715 3.962277 16 17 18 19 16 H 0.000000 17 H 1.795837 0.000000 18 H 2.150069 3.772401 0.000000 19 H 3.772401 5.118898 1.795837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587321 0.6541105 0.6309304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279579142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.820833769529E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130859 -0.000008566 0.000482742 2 6 -0.000268073 -0.000003096 -0.000254084 3 6 -0.000639801 -0.000015690 -0.000927707 4 6 -0.000639799 0.000015687 -0.000927706 5 6 -0.000268071 0.000003095 -0.000254085 6 6 0.000130860 0.000008567 0.000482741 7 1 0.000042434 0.000002110 0.000088492 8 1 -0.000022988 0.000000048 -0.000026212 9 1 -0.000022988 -0.000000048 -0.000026213 10 1 0.000042434 -0.000002110 0.000088492 11 6 -0.001114908 -0.000119498 -0.001862086 12 6 -0.001114912 0.000119493 -0.001862089 13 16 0.002121256 -0.000000001 0.003217546 14 8 0.001555854 0.000000004 0.001753739 15 8 0.000468966 0.000000005 0.000738717 16 1 -0.000092597 -0.000036265 -0.000135185 17 1 -0.000107964 -0.000018785 -0.000220959 18 1 -0.000092597 0.000036265 -0.000135184 19 1 -0.000107965 0.000018785 -0.000220960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217546 RMS 0.000773203 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 = 0.002746250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39658 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892831 -0.728925 0.458837 2 6 0 -1.867599 -1.416086 -0.080261 3 6 0 -0.729079 -0.744149 -0.729579 4 6 0 -0.729079 0.744148 -0.729579 5 6 0 -1.867600 1.416085 -0.080262 6 6 0 -2.892831 0.728924 0.458836 7 1 0 -3.743401 -1.229399 0.920049 8 1 0 -1.845206 -2.506184 -0.069724 9 1 0 -1.845208 2.506183 -0.069725 10 1 0 -3.743402 1.229397 0.920048 11 6 0 0.255519 1.477721 -1.279242 12 6 0 0.255520 -1.477721 -1.279242 13 16 0 1.916978 0.000000 0.533595 14 8 0 1.431009 0.000004 1.850657 15 8 0 3.123957 -0.000001 -0.188802 16 1 0 1.085753 1.071587 -1.841303 17 1 0 0.270824 2.558639 -1.249217 18 1 0 1.085754 -1.071587 -1.841303 19 1 0 0.270825 -2.558639 -1.249217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874735 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874734 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 C 3.673381 2.439055 1.345248 2.491639 3.784086 13 S 4.865304 4.087193 3.025059 3.025059 4.087193 14 O 4.600445 4.076097 3.446354 3.446353 4.076095 15 O 6.095285 5.189673 3.961323 3.961324 5.189674 16 H 4.935749 4.244064 2.797578 2.153315 3.455755 17 H 4.871779 4.662376 3.489733 2.135932 2.691606 18 H 4.608383 3.455755 2.153315 2.797578 4.244064 19 H 4.034107 2.691606 2.135932 3.489733 4.662376 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306293 4.663419 2.633196 4.570549 12 C 4.219279 4.570549 2.633196 4.663419 5.306293 13 S 4.865304 5.805227 4.560590 4.560591 5.805228 14 O 4.600444 5.399257 4.549992 4.549988 5.399256 15 O 6.095286 7.064105 5.566661 5.566663 7.064106 16 H 4.608383 6.019995 4.952723 3.713097 5.565133 17 H 4.034107 5.930341 5.614376 2.423127 4.752537 18 H 4.935749 5.565133 3.713097 4.952723 6.019995 19 H 4.871779 4.752537 2.423126 5.614376 5.930341 11 12 13 14 15 11 C 0.000000 12 C 2.955442 0.000000 13 S 2.868882 2.868882 0.000000 14 O 3.655365 3.655368 1.403859 0.000000 15 O 3.405974 3.405972 1.406647 2.650560 0.000000 16 H 1.081733 2.739374 2.734845 3.859801 2.834314 17 H 1.081443 4.036501 3.526312 4.183523 3.976366 18 H 2.739374 1.081733 2.734845 3.859803 2.834313 19 H 4.036501 1.081443 3.526311 4.183527 3.976364 16 17 18 19 16 H 0.000000 17 H 1.796107 0.000000 18 H 2.143174 3.767388 0.000000 19 H 3.767388 5.117278 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466946 0.6510442 0.6297458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187643019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.854857245395E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141536 -0.000009504 0.000461952 2 6 -0.000263731 -0.000000318 -0.000266706 3 6 -0.000612298 -0.000012613 -0.000889971 4 6 -0.000612297 0.000012610 -0.000889971 5 6 -0.000263730 0.000000318 -0.000266707 6 6 0.000141537 0.000009505 0.000461952 7 1 0.000043381 0.000002219 0.000084562 8 1 -0.000024028 0.000000249 -0.000029681 9 1 -0.000024028 -0.000000249 -0.000029681 10 1 0.000043381 -0.000002219 0.000084562 11 6 -0.001005822 -0.000108655 -0.001668367 12 6 -0.001005825 0.000108651 -0.001668369 13 16 0.001831441 -0.000000001 0.002882974 14 8 0.001535424 0.000000003 0.001643708 15 8 0.000434837 0.000000005 0.000724268 16 1 -0.000085371 -0.000030981 -0.000125837 17 1 -0.000094517 -0.000015970 -0.000191425 18 1 -0.000085372 0.000030981 -0.000125838 19 1 -0.000094517 0.000015970 -0.000191425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882974 RMS 0.000704572 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 = 0.002712953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64086 # 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 -2.891680 -0.728955 0.462669 2 6 0 -1.869741 -1.416166 -0.082557 3 6 0 -0.734104 -0.744172 -0.736907 4 6 0 -0.734105 0.744172 -0.736907 5 6 0 -1.869742 1.416165 -0.082557 6 6 0 -2.891681 0.728953 0.462669 7 1 0 -3.739674 -1.229362 0.928662 8 1 0 -1.847626 -2.506264 -0.072825 9 1 0 -1.847627 2.506263 -0.072825 10 1 0 -3.739675 1.229360 0.928661 11 6 0 0.247480 1.476890 -1.292668 12 6 0 0.247481 -1.476890 -1.292667 13 16 0 1.922370 0.000000 0.542249 14 8 0 1.440621 0.000004 1.860732 15 8 0 3.126619 -0.000001 -0.184310 16 1 0 1.077710 1.068408 -1.852949 17 1 0 0.261989 2.557824 -1.267149 18 1 0 1.077710 -1.068408 -1.852949 19 1 0 0.261990 -2.557825 -1.267148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491084 1.345086 2.439402 12 C 3.673547 2.439402 1.345086 2.491084 3.783750 13 S 4.869578 4.095853 3.040870 3.040870 4.095854 14 O 4.610292 4.091504 3.468567 3.468565 4.091502 15 O 6.096710 5.194178 3.970433 3.970433 5.194179 16 H 4.934436 4.242035 2.795294 2.152522 3.455820 17 H 4.872455 4.662631 3.489490 2.136046 2.692753 18 H 4.607969 3.455820 2.152522 2.795294 4.242035 19 H 4.035179 2.692753 2.136046 3.489490 4.662631 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 C 4.219157 4.570884 2.633838 4.662939 5.306176 13 S 4.869578 5.806840 4.568648 4.568649 5.806840 14 O 4.610291 5.405141 4.564273 4.564270 5.405140 15 O 6.096711 7.063711 5.571076 5.571078 7.063711 16 H 4.607969 6.018662 4.950224 3.714009 5.565111 17 H 4.035179 5.931076 5.614435 2.424778 4.753915 18 H 4.934436 5.565111 3.714009 4.950224 6.018662 19 H 4.872455 4.753915 2.424778 5.614435 5.931076 11 12 13 14 15 11 C 0.000000 12 C 2.953780 0.000000 13 S 2.890221 2.890221 0.000000 14 O 3.680857 3.680859 1.403737 0.000000 15 O 3.420395 3.420393 1.406450 2.650431 0.000000 16 H 1.081690 2.735277 2.755344 3.881317 2.850242 17 H 1.081333 4.034821 3.545878 4.208950 3.990127 18 H 2.735277 1.081690 2.755344 3.881319 2.850241 19 H 4.034821 1.081333 3.545878 4.208954 3.990125 16 17 18 19 16 H 0.000000 17 H 1.796364 0.000000 18 H 2.136816 3.762728 0.000000 19 H 3.762728 5.115649 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347630 0.6479903 0.6285535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096630663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.886061149134E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147567 -0.000010381 0.000436104 2 6 -0.000256977 0.000002554 -0.000271383 3 6 -0.000581403 -0.000010281 -0.000846393 4 6 -0.000581401 0.000010278 -0.000846392 5 6 -0.000256975 -0.000002555 -0.000271383 6 6 0.000147567 0.000010382 0.000436103 7 1 0.000043567 0.000002303 0.000079759 8 1 -0.000024517 0.000000520 -0.000031681 9 1 -0.000024517 -0.000000520 -0.000031681 10 1 0.000043567 -0.000002302 0.000079758 11 6 -0.000912110 -0.000094122 -0.001499200 12 6 -0.000912112 0.000094119 -0.001499201 13 16 0.001593167 -0.000000002 0.002598624 14 8 0.001499723 0.000000004 0.001537577 15 8 0.000399946 0.000000005 0.000696733 16 1 -0.000078755 -0.000025874 -0.000116940 17 1 -0.000083790 -0.000013221 -0.000166732 18 1 -0.000078755 0.000025873 -0.000116939 19 1 -0.000083791 0.000013220 -0.000166733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598624 RMS 0.000644408 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 = 0.002804539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88514 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890411 -0.728981 0.466591 2 6 0 -1.871977 -1.416239 -0.085076 3 6 0 -0.739266 -0.744191 -0.744465 4 6 0 -0.739266 0.744190 -0.744466 5 6 0 -1.871977 1.416238 -0.085076 6 6 0 -2.890411 0.728979 0.466591 7 1 0 -3.735708 -1.229329 0.937511 8 1 0 -1.850263 -2.506342 -0.076350 9 1 0 -1.850265 2.506341 -0.076351 10 1 0 -3.735709 1.229327 0.937510 11 6 0 0.239527 1.476122 -1.305814 12 6 0 0.239527 -1.476123 -1.305814 13 16 0 1.927502 0.000000 0.550752 14 8 0 1.450781 0.000004 1.870993 15 8 0 3.129265 -0.000001 -0.179647 16 1 0 1.069606 1.065528 -1.864698 17 1 0 0.253410 2.557049 -1.284195 18 1 0 1.069607 -1.065528 -1.864698 19 1 0 0.253411 -2.557049 -1.284194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219053 3.783438 2.490570 1.344943 2.439720 12 C 3.673711 2.439720 1.344943 2.490570 3.783438 13 S 4.873478 4.104394 3.056642 3.056642 4.104394 14 O 4.620575 4.107636 3.491526 3.491525 4.107633 15 O 6.097994 5.198759 3.979745 3.979745 5.198760 16 H 4.933245 4.240181 2.793210 2.151790 3.455860 17 H 4.873074 4.662850 3.489254 2.136158 2.693809 18 H 4.607593 3.455860 2.151790 2.793210 4.240181 19 H 4.036174 2.693809 2.136158 3.489254 4.662850 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634418 4.571204 12 C 4.219053 4.571204 2.634418 4.662492 5.306078 13 S 4.873478 5.807993 4.576737 4.576738 5.807993 14 O 4.620574 5.411314 4.579390 4.579387 5.411313 15 O 6.097995 7.063083 5.575672 5.575674 7.063084 16 H 4.607593 6.017457 4.947938 3.714805 5.565093 17 H 4.036174 5.931753 5.614469 2.426295 4.755196 18 H 4.933245 5.565093 3.714805 4.947938 6.017457 19 H 4.873074 4.755196 2.426295 5.614469 5.931753 11 12 13 14 15 11 C 0.000000 12 C 2.952245 0.000000 13 S 2.911192 2.911191 0.000000 14 O 3.706504 3.706506 1.403674 0.000000 15 O 3.434790 3.434789 1.406313 2.649987 0.000000 16 H 1.081652 2.731551 2.775921 3.903336 2.866521 17 H 1.081232 4.033254 3.564844 4.234075 4.003633 18 H 2.731551 1.081652 2.775921 3.903337 2.866520 19 H 4.033254 1.081232 3.564844 4.234079 4.003631 16 17 18 19 16 H 0.000000 17 H 1.796607 0.000000 18 H 2.131056 3.758487 0.000000 19 H 3.758487 5.114098 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229427 0.6449511 0.6273509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008840169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914750027829E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149199 -0.000011102 0.000406419 2 6 -0.000248004 0.000005181 -0.000269141 3 6 -0.000548790 -0.000008543 -0.000799035 4 6 -0.000548790 0.000008540 -0.000799036 5 6 -0.000248003 -0.000005181 -0.000269142 6 6 0.000149199 0.000011102 0.000406420 7 1 0.000043030 0.000002357 0.000074325 8 1 -0.000024463 0.000000809 -0.000032356 9 1 -0.000024463 -0.000000809 -0.000032356 10 1 0.000043031 -0.000002357 0.000074325 11 6 -0.000831512 -0.000079164 -0.001352316 12 6 -0.000831515 0.000079161 -0.001352319 13 16 0.001400102 -0.000000002 0.002358631 14 8 0.001452341 0.000000004 0.001436315 15 8 0.000364552 0.000000005 0.000659113 16 1 -0.000072843 -0.000021294 -0.000108736 17 1 -0.000075114 -0.000010766 -0.000146187 18 1 -0.000072844 0.000021294 -0.000108737 19 1 -0.000075113 0.000010766 -0.000146186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358631 RMS 0.000591547 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 = 0.002996526 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12943 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889052 -0.729004 0.470547 2 6 0 -1.874286 -1.416303 -0.087769 3 6 0 -0.744529 -0.744204 -0.752192 4 6 0 -0.744529 0.744204 -0.752192 5 6 0 -1.874287 1.416302 -0.087770 6 6 0 -2.889053 0.729002 0.470547 7 1 0 -3.731562 -1.229300 0.946481 8 1 0 -1.853074 -2.506416 -0.080197 9 1 0 -1.853075 2.506415 -0.080198 10 1 0 -3.731563 1.229298 0.946480 11 6 0 0.231634 1.475432 -1.318712 12 6 0 0.231635 -1.475433 -1.318712 13 16 0 1.932431 0.000000 0.559146 14 8 0 1.461412 0.000004 1.881412 15 8 0 3.131868 -0.000001 -0.174895 16 1 0 1.061440 1.062948 -1.876543 17 1 0 0.245013 2.556335 -1.300475 18 1 0 1.061440 -1.062948 -1.876543 19 1 0 0.245015 -2.556335 -1.300474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393870 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470328 2.134038 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 C 3.673866 2.440004 1.344818 2.490106 3.783154 13 S 4.877089 4.112847 3.072387 3.072387 4.112847 14 O 4.631256 4.124377 3.515095 3.515093 4.124375 15 O 6.099141 5.203372 3.989180 3.989181 5.203373 16 H 4.932170 4.238500 2.791323 2.151113 3.455873 17 H 4.873636 4.663040 3.489035 2.136265 2.694765 18 H 4.607248 3.455873 2.151113 2.791323 4.238500 19 H 4.037082 2.694765 2.136265 3.489035 4.663040 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 C 4.218965 4.571499 2.634930 4.662085 5.305996 13 S 4.877089 5.808788 4.584858 4.584859 5.808789 14 O 4.631255 5.417773 4.595200 4.595197 5.417772 15 O 6.099141 7.062246 5.580387 5.580389 7.062247 16 H 4.607248 6.016372 4.945867 3.715488 5.565070 17 H 4.037082 5.932368 5.614489 2.427662 4.756363 18 H 4.932170 5.565070 3.715488 4.945867 6.016372 19 H 4.873636 4.756363 2.427662 5.614489 5.932368 11 12 13 14 15 11 C 0.000000 12 C 2.950865 0.000000 13 S 2.931887 2.931887 0.000000 14 O 3.732297 3.732299 1.403654 0.000000 15 O 3.449141 3.449140 1.406223 2.649305 0.000000 16 H 1.081617 2.728209 2.796617 3.925819 2.883078 17 H 1.081139 4.031831 3.583353 4.258974 4.016928 18 H 2.728209 1.081617 2.796617 3.925821 2.883077 19 H 4.031831 1.081139 3.583352 4.258978 4.016926 16 17 18 19 16 H 0.000000 17 H 1.796834 0.000000 18 H 2.125895 3.754679 0.000000 19 H 3.754679 5.112670 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112392 0.6419264 0.6261352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8926196669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.941187628752E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146947 -0.000011594 0.000374259 2 6 -0.000237186 0.000007367 -0.000261406 3 6 -0.000515708 -0.000007281 -0.000749765 4 6 -0.000515705 0.000007279 -0.000749761 5 6 -0.000237184 -0.000007368 -0.000261404 6 6 0.000146947 0.000011595 0.000374257 7 1 0.000041854 0.000002381 0.000068516 8 1 -0.000023927 0.000001074 -0.000031944 9 1 -0.000023927 -0.000001074 -0.000031944 10 1 0.000041854 -0.000002381 0.000068514 11 6 -0.000762055 -0.000065495 -0.001225143 12 6 -0.000762057 0.000065492 -0.001225143 13 16 0.001245511 -0.000000003 0.002156709 14 8 0.001396794 0.000000004 0.001340737 15 8 0.000329134 0.000000005 0.000614402 16 1 -0.000067652 -0.000017380 -0.000101323 17 1 -0.000067993 -0.000008697 -0.000129119 18 1 -0.000067651 0.000017380 -0.000101320 19 1 -0.000067995 0.000008697 -0.000129121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156709 RMS 0.000544952 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 = 0.003247733 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37373 # 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 -2.887635 -0.729023 0.474483 2 6 0 -1.876649 -1.416359 -0.090588 3 6 0 -0.749866 -0.744215 -0.760028 4 6 0 -0.749866 0.744214 -0.760028 5 6 0 -1.876650 1.416358 -0.090589 6 6 0 -2.887635 0.729022 0.474483 7 1 0 -3.727296 -1.229275 0.955464 8 1 0 -1.856009 -2.506482 -0.084261 9 1 0 -1.856011 2.506481 -0.084261 10 1 0 -3.727296 1.229273 0.955463 11 6 0 0.223780 1.474822 -1.331396 12 6 0 0.223780 -1.474822 -1.331396 13 16 0 1.937214 0.000000 0.567476 14 8 0 1.472444 0.000004 1.891966 15 8 0 3.134399 -0.000001 -0.170129 16 1 0 1.053196 1.060648 -1.888490 17 1 0 0.236741 2.555690 -1.316105 18 1 0 1.053197 -1.060648 -1.888490 19 1 0 0.236742 -2.555690 -1.316105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782900 2.489693 1.344706 2.440251 12 C 3.674006 2.440251 1.344706 2.489693 3.782900 13 S 4.880502 4.121247 3.088126 3.088126 4.121247 14 O 4.642308 4.141621 3.539151 3.539150 4.141619 15 O 6.100155 5.207974 3.998668 3.998668 5.207975 16 H 4.931198 4.236981 2.789622 2.150486 3.455861 17 H 4.874143 4.663205 3.488838 2.136366 2.695624 18 H 4.606927 3.455861 2.150486 2.789622 4.236981 19 H 4.037902 2.695624 2.136366 3.488838 4.663205 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661722 2.635373 4.571764 12 C 4.218890 4.571764 2.635373 4.661722 5.305927 13 S 4.880502 5.809331 4.593012 4.593013 5.809331 14 O 4.642307 5.424523 4.611566 4.611563 5.424522 15 O 6.100155 7.061227 5.585158 5.585160 7.061228 16 H 4.606927 6.015391 4.944000 3.716068 5.565035 17 H 4.037902 5.932923 5.614502 2.428882 4.757415 18 H 4.931198 5.565035 3.716068 4.944000 6.015391 19 H 4.874143 4.757415 2.428882 5.614502 5.932923 11 12 13 14 15 11 C 0.000000 12 C 2.949644 0.000000 13 S 2.952401 2.952401 0.000000 14 O 3.758232 3.758235 1.403668 0.000000 15 O 3.463430 3.463429 1.406169 2.648458 0.000000 16 H 1.081585 2.725233 2.817487 3.948744 2.899852 17 H 1.081054 4.030562 3.601533 4.283715 4.030042 18 H 2.725233 1.081585 2.817487 3.948746 2.899851 19 H 4.030562 1.081054 3.601533 4.283719 4.030040 16 17 18 19 16 H 0.000000 17 H 1.797046 0.000000 18 H 2.121296 3.751283 0.000000 19 H 3.751283 5.111380 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996570 0.6389142 0.6249038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5850034912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.965604641925E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141509 -0.000011830 0.000340970 2 6 -0.000225025 0.000009046 -0.000249753 3 6 -0.000483070 -0.000006397 -0.000700189 4 6 -0.000483072 0.000006395 -0.000700195 5 6 -0.000225026 -0.000009046 -0.000249759 6 6 0.000141512 0.000011830 0.000340975 7 1 0.000040150 0.000002373 0.000062566 8 1 -0.000023004 0.000001285 -0.000030714 9 1 -0.000023003 -0.000001285 -0.000030714 10 1 0.000040152 -0.000002373 0.000062568 11 6 -0.000702038 -0.000053795 -0.001115054 12 6 -0.000702041 0.000053792 -0.001115058 13 16 0.001122719 0.000000004 0.001986661 14 8 0.001336374 0.000000003 0.001251458 15 8 0.000294290 -0.000000001 0.000565461 16 1 -0.000063136 -0.000014131 -0.000094686 17 1 -0.000062077 -0.000007013 -0.000114926 18 1 -0.000063140 0.000014131 -0.000094690 19 1 -0.000062075 0.000007014 -0.000114922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986661 RMS 0.000503755 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 = 0.003516546 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61803 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886189 -0.729041 0.478352 2 6 0 -1.879047 -1.416406 -0.093488 3 6 0 -0.755253 -0.744223 -0.767924 4 6 0 -0.755253 0.744223 -0.767924 5 6 0 -1.879047 1.416405 -0.093489 6 6 0 -2.886190 0.729039 0.478351 7 1 0 -3.722967 -1.229252 0.964364 8 1 0 -1.859024 -2.506540 -0.088445 9 1 0 -1.859025 2.506539 -0.088446 10 1 0 -3.722968 1.229251 0.964364 11 6 0 0.215943 1.474287 -1.343900 12 6 0 0.215943 -1.474287 -1.343900 13 16 0 1.941908 0.000000 0.575783 14 8 0 1.483816 0.000004 1.902635 15 8 0 3.136834 -0.000001 -0.165420 16 1 0 1.044859 1.058603 -1.900555 17 1 0 0.228546 2.555114 -1.331196 18 1 0 1.044860 -1.058603 -1.900555 19 1 0 0.228547 -2.555115 -1.331195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.922999 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 C 3.674129 2.440464 1.344606 2.489329 3.782673 13 S 4.883802 4.129628 3.103884 3.103884 4.129628 14 O 4.653712 4.159275 3.563592 3.563591 4.159273 15 O 6.101046 5.212527 4.008145 4.008145 5.212528 16 H 4.930316 4.235609 2.788089 2.149905 3.455827 17 H 4.874599 4.663351 3.488662 2.136461 2.696391 18 H 4.606621 3.455827 2.149905 2.788089 4.235609 19 H 4.038637 2.696391 2.136461 3.488662 4.663351 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635754 4.571995 12 C 4.218824 4.571995 2.635754 4.661399 5.305866 13 S 4.883802 5.809722 4.601198 4.601199 5.809722 14 O 4.653711 5.431575 4.628363 4.628359 5.431574 15 O 6.101046 7.060053 5.589925 5.589927 7.060053 16 H 4.606621 6.014500 4.942320 3.716558 5.564985 17 H 4.038637 5.933420 5.614510 2.429967 4.758357 18 H 4.930316 5.564985 3.716558 4.942320 6.014500 19 H 4.874599 4.758357 2.429967 5.614510 5.933420 11 12 13 14 15 11 C 0.000000 12 C 2.948574 0.000000 13 S 2.972820 2.972820 0.000000 14 O 3.784310 3.784313 1.403704 0.000000 15 O 3.477635 3.477634 1.406140 2.647513 0.000000 16 H 1.081555 2.722591 2.838589 3.972099 2.916796 17 H 1.080976 4.029441 3.619501 4.308359 4.042993 18 H 2.722591 1.081555 2.838589 3.972101 2.916795 19 H 4.029441 1.080976 3.619500 4.308363 4.042991 16 17 18 19 16 H 0.000000 17 H 1.797243 0.000000 18 H 2.117206 3.748265 0.000000 19 H 3.748265 5.110229 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882002 0.6359117 0.6236538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2781148648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988206194529E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133633 -0.000011785 0.000307758 2 6 -0.000212031 0.000010224 -0.000235652 3 6 -0.000451596 -0.000005789 -0.000651695 4 6 -0.000451589 0.000005787 -0.000651682 5 6 -0.000212024 -0.000010225 -0.000235640 6 6 0.000133627 0.000011786 0.000307746 7 1 0.000038062 0.000002335 0.000056700 8 1 -0.000021812 0.000001427 -0.000028946 9 1 -0.000021812 -0.000001427 -0.000028946 10 1 0.000038060 -0.000002335 0.000056695 11 6 -0.000649994 -0.000044144 -0.001019575 12 6 -0.000649993 0.000044142 -0.001019570 13 16 0.001025450 -0.000000015 0.001842735 14 8 0.001274021 0.000000009 0.001168904 15 8 0.000260681 0.000000010 0.000514878 16 1 -0.000059240 -0.000011478 -0.000088786 17 1 -0.000057102 -0.000005671 -0.000103071 18 1 -0.000059234 0.000011477 -0.000088778 19 1 -0.000057108 0.000005670 -0.000103078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842735 RMS 0.000467251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86234 # 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 -2.884744 -0.729056 0.482113 2 6 0 -1.881464 -1.416445 -0.096431 3 6 0 -0.760673 -0.744229 -0.775839 4 6 0 -0.760673 0.744229 -0.775839 5 6 0 -1.881464 1.416444 -0.096431 6 6 0 -2.884745 0.729055 0.482112 7 1 0 -3.718629 -1.229232 0.973100 8 1 0 -1.862077 -2.506590 -0.092667 9 1 0 -1.862078 2.506589 -0.092668 10 1 0 -3.718629 1.229231 0.973099 11 6 0 0.208106 1.473821 -1.356255 12 6 0 0.208106 -1.473822 -1.356255 13 16 0 1.946560 0.000000 0.584103 14 8 0 1.495478 0.000004 1.913407 15 8 0 3.139154 -0.000001 -0.160822 16 1 0 1.036409 1.056784 -1.912754 17 1 0 0.220392 2.554604 -1.345837 18 1 0 1.036410 -1.056785 -1.912754 19 1 0 0.220393 -2.554604 -1.345836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 C 3.674234 2.440646 1.344515 2.489008 3.782472 13 S 4.887067 4.138020 3.119685 3.119685 4.138020 14 O 4.665456 4.177261 3.588335 3.588333 4.177259 15 O 6.101822 5.216997 4.017558 4.017559 5.216998 16 H 4.929509 4.234369 2.786706 2.149366 3.455774 17 H 4.875007 4.663480 3.488508 2.136550 2.697076 18 H 4.606326 3.455774 2.149366 2.786706 4.234369 19 H 4.039294 2.697076 2.136550 3.488508 4.663480 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 C 4.218766 4.572195 2.636081 4.661114 5.305811 13 S 4.887067 5.810051 4.609417 4.609418 5.810051 14 O 4.665455 5.438944 4.645484 4.645480 5.438943 15 O 6.101823 7.058751 5.594635 5.594637 7.058752 16 H 4.606326 6.013686 4.940807 3.716972 5.564915 17 H 4.039294 5.933866 5.614516 2.430930 4.759198 18 H 4.929509 5.564915 3.716972 4.940807 6.013686 19 H 4.875007 4.759198 2.430930 5.614516 5.933866 11 12 13 14 15 11 C 0.000000 12 C 2.947643 0.000000 13 S 2.993220 2.993219 0.000000 14 O 3.810532 3.810535 1.403753 0.000000 15 O 3.491741 3.491740 1.406127 2.646525 0.000000 16 H 1.081526 2.720247 2.859977 3.995878 2.933870 17 H 1.080903 4.028458 3.637352 4.332954 4.055790 18 H 2.720247 1.081526 2.859976 3.995879 2.933869 19 H 4.028458 1.080903 3.637351 4.332959 4.055789 16 17 18 19 16 H 0.000000 17 H 1.797427 0.000000 18 H 2.113569 3.745585 0.000000 19 H 3.745585 5.109208 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768729 0.6329159 0.6223824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719976112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.100917783242E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124099 -0.000011522 0.000275610 2 6 -0.000198789 0.000010958 -0.000220385 3 6 -0.000421745 -0.000005410 -0.000605316 4 6 -0.000421755 0.000005407 -0.000605338 5 6 -0.000198798 -0.000010958 -0.000220404 6 6 0.000124111 0.000011521 0.000275631 7 1 0.000035714 0.000002272 0.000051065 8 1 -0.000020446 0.000001502 -0.000026868 9 1 -0.000020446 -0.000001502 -0.000026868 10 1 0.000035716 -0.000002272 0.000051071 11 6 -0.000604701 -0.000036359 -0.000936493 12 6 -0.000604709 0.000036355 -0.000936507 13 16 0.000948157 0.000000006 0.001719928 14 8 0.001212257 0.000000003 0.001093194 15 8 0.000228833 -0.000000003 0.000464921 16 1 -0.000055864 -0.000009325 -0.000083504 17 1 -0.000052885 -0.000004608 -0.000093114 18 1 -0.000055872 0.000009325 -0.000083516 19 1 -0.000052878 0.000004608 -0.000093105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719928 RMS 0.000434879 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 = 0.003991406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10664 # 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 -2.883324 -0.729070 0.485734 2 6 0 -1.883888 -1.416478 -0.099385 3 6 0 -0.766111 -0.744234 -0.783739 4 6 0 -0.766112 0.744233 -0.783740 5 6 0 -1.883889 1.416477 -0.099386 6 6 0 -2.883325 0.729069 0.485734 7 1 0 -3.714327 -1.229214 0.981606 8 1 0 -1.865135 -2.506631 -0.096860 9 1 0 -1.865136 2.506630 -0.096861 10 1 0 -3.714327 1.229213 0.981606 11 6 0 0.200254 1.473417 -1.368486 12 6 0 0.200254 -1.473417 -1.368485 13 16 0 1.951210 0.000000 0.592464 14 8 0 1.507394 0.000004 1.924268 15 8 0 3.141341 -0.000001 -0.156380 16 1 0 1.027833 1.055166 -1.925100 17 1 0 0.212252 2.554153 -1.360104 18 1 0 1.027833 -1.055166 -1.925101 19 1 0 0.212253 -2.554153 -1.360103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458139 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184337 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 C 3.674322 2.440800 1.344433 2.488727 3.782295 13 S 4.890364 4.146449 3.135547 3.135547 4.146449 14 O 4.677535 4.195520 3.613312 3.613310 4.195518 15 O 6.102495 5.221358 4.026866 4.026866 5.221359 16 H 4.928770 4.233246 2.785458 2.148865 3.455705 17 H 4.875373 4.663595 3.488372 2.136633 2.697688 18 H 4.606041 3.455705 2.148865 2.785458 4.233246 19 H 4.039881 2.697688 2.136633 3.488372 4.663595 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 C 4.218712 4.572364 2.636360 4.660863 5.305760 13 S 4.890364 5.810396 4.617667 4.617668 5.810396 14 O 4.677534 5.446647 4.662845 4.662842 5.446645 15 O 6.102496 7.057348 5.599244 5.599246 7.057349 16 H 4.606041 6.012937 4.939445 3.717321 5.564828 17 H 4.039881 5.934264 5.614521 2.431785 4.759947 18 H 4.928769 5.564828 3.717321 4.939445 6.012937 19 H 4.875373 4.759947 2.431785 5.614521 5.934264 11 12 13 14 15 11 C 0.000000 12 C 2.946834 0.000000 13 S 3.013657 3.013657 0.000000 14 O 3.836898 3.836901 1.403807 0.000000 15 O 3.505732 3.505731 1.406123 2.645540 0.000000 16 H 1.081499 2.718169 2.881689 4.020072 2.951045 17 H 1.080835 4.027597 3.655160 4.357541 4.068441 18 H 2.718169 1.081499 2.881689 4.020075 2.951045 19 H 4.027597 1.080835 3.655159 4.357545 4.068440 16 17 18 19 16 H 0.000000 17 H 1.797597 0.000000 18 H 2.110332 3.743204 0.000000 19 H 3.743204 5.108306 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656797 0.6299239 0.6210871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666853876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.102868950028E-01 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=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113636 -0.000011057 0.000245350 2 6 -0.000185773 0.000011326 -0.000205024 3 6 -0.000393934 -0.000005185 -0.000561892 4 6 -0.000393926 0.000005184 -0.000561876 5 6 -0.000185768 -0.000011328 -0.000205012 6 6 0.000113628 0.000011059 0.000245331 7 1 0.000033244 0.000002188 0.000045809 8 1 -0.000019014 0.000001517 -0.000024687 9 1 -0.000019014 -0.000001517 -0.000024688 10 1 0.000033243 -0.000002188 0.000045805 11 6 -0.000565131 -0.000030141 -0.000863951 12 6 -0.000565129 0.000030140 -0.000863945 13 16 0.000886103 -0.000000009 0.001614029 14 8 0.001153013 0.000000005 0.001024319 15 8 0.000199243 0.000000008 0.000417348 16 1 -0.000052955 -0.000007583 -0.000078790 17 1 -0.000049255 -0.000003771 -0.000084668 18 1 -0.000052949 0.000007581 -0.000078782 19 1 -0.000049261 0.000003771 -0.000084675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614029 RMS 0.000406171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35094 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881951 -0.729082 0.489191 2 6 0 -1.886310 -1.416504 -0.102330 3 6 0 -0.771556 -0.744236 -0.791600 4 6 0 -0.771557 0.744236 -0.791600 5 6 0 -1.886311 1.416503 -0.102331 6 6 0 -2.881952 0.729081 0.489191 7 1 0 -3.710099 -1.229198 0.989835 8 1 0 -1.868171 -2.506664 -0.100976 9 1 0 -1.868172 2.506663 -0.100977 10 1 0 -3.710100 1.229196 0.989835 11 6 0 0.192378 1.473067 -1.380608 12 6 0 0.192379 -1.473068 -1.380608 13 16 0 1.955887 0.000000 0.600885 14 8 0 1.519535 0.000004 1.935210 15 8 0 3.143387 -0.000001 -0.152124 16 1 0 1.019118 1.053725 -1.937600 17 1 0 0.204107 2.553755 -1.374052 18 1 0 1.019118 -1.053725 -1.937600 19 1 0 0.204108 -2.553756 -1.374051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 C 3.674394 2.440931 1.344358 2.488481 3.782137 13 S 4.893743 4.154934 3.151484 3.151484 4.154934 14 O 4.689949 4.214006 3.638473 3.638471 4.214004 15 O 6.103076 5.225592 4.036037 4.036037 5.225592 16 H 4.928089 4.232228 2.784330 2.148398 3.455624 17 H 4.875700 4.663698 3.488254 2.136710 2.698234 18 H 4.605763 3.455624 2.148398 2.784330 4.232228 19 H 4.040404 2.698234 2.136710 3.488254 4.663698 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636597 4.572506 12 C 4.218663 4.572506 2.636597 4.660642 5.305711 13 S 4.893743 5.810819 4.625948 4.625949 5.810819 14 O 4.689948 5.454699 4.680384 4.680380 5.454698 15 O 6.103077 7.055867 5.603721 5.603722 7.055868 16 H 4.605763 6.012246 4.938218 3.717615 5.564725 17 H 4.040405 5.934619 5.614526 2.432546 4.760612 18 H 4.928089 5.564725 3.717614 4.938218 6.012246 19 H 4.875700 4.760612 2.432546 5.614526 5.934619 11 12 13 14 15 11 C 0.000000 12 C 2.946135 0.000000 13 S 3.034173 3.034173 0.000000 14 O 3.863407 3.863410 1.403861 0.000000 15 O 3.519595 3.519595 1.406121 2.644590 0.000000 16 H 1.081474 2.716324 2.903752 4.044675 2.968295 17 H 1.080771 4.026846 3.672979 4.382147 4.080948 18 H 2.716324 1.081474 2.903752 4.044677 2.968295 19 H 4.026846 1.080771 3.672979 4.382151 4.080947 16 17 18 19 16 H 0.000000 17 H 1.797754 0.000000 18 H 2.107450 3.741089 0.000000 19 H 3.741089 5.107511 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546269 0.6269334 0.6197653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3622185419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689766698E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102852 -0.000010483 0.000217453 2 6 -0.000173407 0.000011413 -0.000190309 3 6 -0.000368335 -0.000005083 -0.000521843 4 6 -0.000368337 0.000005080 -0.000521850 5 6 -0.000173406 -0.000011413 -0.000190313 6 6 0.000102855 0.000010482 0.000217458 7 1 0.000030753 0.000002091 0.000040987 8 1 -0.000017593 0.000001488 -0.000022537 9 1 -0.000017593 -0.000001488 -0.000022536 10 1 0.000030753 -0.000002091 0.000040989 11 6 -0.000530415 -0.000025223 -0.000800363 12 6 -0.000530418 0.000025219 -0.000800368 13 16 0.000835446 -0.000000006 0.001521690 14 8 0.001097689 0.000000006 0.000962041 15 8 0.000172226 0.000000005 0.000373450 16 1 -0.000050413 -0.000006169 -0.000074510 17 1 -0.000046123 -0.000003106 -0.000077464 18 1 -0.000050416 0.000006170 -0.000074515 19 1 -0.000046120 0.000003107 -0.000077461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521690 RMS 0.000380730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59525 # 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 -2.880641 -0.729093 0.492469 2 6 0 -1.888726 -1.416524 -0.105250 3 6 0 -0.777001 -0.744238 -0.799402 4 6 0 -0.777001 0.744237 -0.799402 5 6 0 -1.888726 1.416523 -0.105251 6 6 0 -2.880642 0.729091 0.492469 7 1 0 -3.705974 -1.229183 0.997756 8 1 0 -1.871169 -2.506690 -0.104985 9 1 0 -1.871171 2.506689 -0.104986 10 1 0 -3.705975 1.229181 0.997756 11 6 0 0.184474 1.472766 -1.392634 12 6 0 0.184474 -1.472766 -1.392634 13 16 0 1.960612 0.000000 0.609375 14 8 0 1.531884 0.000004 1.946223 15 8 0 3.145285 -0.000001 -0.148071 16 1 0 1.010262 1.052441 -1.950250 17 1 0 0.195946 2.553406 -1.387722 18 1 0 1.010262 -1.052441 -1.950251 19 1 0 0.195947 -2.553406 -1.387722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 C 3.674452 2.441040 1.344289 2.488265 3.781998 13 S 4.897242 4.163488 3.167502 3.167502 4.163489 14 O 4.702697 4.232690 3.663782 3.663781 4.232688 15 O 6.103577 5.229688 4.045052 4.045052 5.229688 16 H 4.927461 4.231305 2.783310 2.147965 3.455534 17 H 4.875993 4.663790 3.488151 2.136783 2.698721 18 H 4.605493 3.455533 2.147965 2.783310 4.231305 19 H 4.040871 2.698721 2.136783 3.488151 4.663790 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 C 4.218617 4.572624 2.636799 4.660448 5.305665 13 S 4.897243 5.811363 4.634259 4.634260 5.811363 14 O 4.702696 5.463117 4.698057 4.698053 5.463115 15 O 6.103577 7.054329 5.608044 5.608045 7.054330 16 H 4.605493 6.011608 4.937111 3.717861 5.564608 17 H 4.040871 5.934936 5.614530 2.433221 4.761204 18 H 4.927461 5.564608 3.717861 4.937111 6.011608 19 H 4.875993 4.761204 2.433221 5.614530 5.934936 11 12 13 14 15 11 C 0.000000 12 C 2.945532 0.000000 13 S 3.054792 3.054791 0.000000 14 O 3.890053 3.890056 1.403913 0.000000 15 O 3.533324 3.533324 1.406120 2.643696 0.000000 16 H 1.081450 2.714688 2.926172 4.069671 2.985600 17 H 1.080712 4.026191 3.690844 4.406788 4.093314 18 H 2.714688 1.081450 2.926172 4.069673 2.985600 19 H 4.026191 1.080712 3.690843 4.406793 4.093313 16 17 18 19 16 H 0.000000 17 H 1.797900 0.000000 18 H 2.104882 3.739209 0.000000 19 H 3.739209 5.106812 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437216 0.6239429 0.6184151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586542824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.106394611201E-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=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092244 -0.000009826 0.000192235 2 6 -0.000161964 0.000011294 -0.000176719 3 6 -0.000345101 -0.000005051 -0.000485506 4 6 -0.000345092 0.000005051 -0.000485488 5 6 -0.000161956 -0.000011295 -0.000176706 6 6 0.000092238 0.000009827 0.000192224 7 1 0.000028342 0.000001985 0.000036660 8 1 -0.000016242 0.000001432 -0.000020517 9 1 -0.000016241 -0.000001432 -0.000020516 10 1 0.000028340 -0.000001985 0.000036657 11 6 -0.000499851 -0.000021332 -0.000744444 12 6 -0.000499848 0.000021331 -0.000744436 13 16 0.000793253 0.000000006 0.001440347 14 8 0.001047090 0.000000000 0.000905995 15 8 0.000147935 -0.000000002 0.000333986 16 1 -0.000048196 -0.000005026 -0.000070628 17 1 -0.000043378 -0.000002581 -0.000071260 18 1 -0.000048190 0.000005025 -0.000070619 19 1 -0.000043384 0.000002580 -0.000071265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440347 RMS 0.000358205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83955 # 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 -2.879406 -0.729102 0.495561 2 6 0 -1.891132 -1.416540 -0.108138 3 6 0 -0.782440 -0.744237 -0.807134 4 6 0 -0.782441 0.744237 -0.807134 5 6 0 -1.891133 1.416539 -0.108139 6 6 0 -2.879407 0.729101 0.495561 7 1 0 -3.701972 -1.229169 1.005353 8 1 0 -1.874119 -2.506709 -0.108869 9 1 0 -1.874120 2.506708 -0.108869 10 1 0 -3.701973 1.229167 1.005352 11 6 0 0.176538 1.472506 -1.404569 12 6 0 0.176538 -1.472506 -1.404569 13 16 0 1.965397 0.000000 0.617939 14 8 0 1.544428 0.000004 1.957299 15 8 0 3.147036 -0.000001 -0.144225 16 1 0 1.001264 1.051297 -1.963045 17 1 0 0.187764 2.553099 -1.401144 18 1 0 1.001265 -1.051297 -1.963045 19 1 0 0.187764 -2.553099 -1.401144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 C 3.674499 2.441132 1.344226 2.488075 3.781875 13 S 4.900886 4.172120 3.183604 3.183604 4.172121 14 O 4.715781 4.251553 3.689214 3.689213 4.251550 15 O 6.104008 5.233643 4.053902 4.053902 5.233644 16 H 4.926882 4.230467 2.782387 2.147561 3.455436 17 H 4.876255 4.663872 3.488061 2.136850 2.699155 18 H 4.605232 3.455436 2.147561 2.782387 4.230467 19 H 4.041286 2.699155 2.136850 3.488061 4.663872 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 C 4.218574 4.572721 2.636970 4.660277 5.305620 13 S 4.900887 5.812058 4.642599 4.642599 5.812058 14 O 4.715779 5.471908 4.715838 4.715834 5.471907 15 O 6.104009 7.052750 5.612204 5.612205 7.052751 16 H 4.605232 6.011018 4.936112 3.718067 5.564482 17 H 4.041286 5.935218 5.614533 2.433822 4.761729 18 H 4.926882 5.564482 3.718067 4.936112 6.011018 19 H 4.876255 4.761729 2.433822 5.614533 5.935218 11 12 13 14 15 11 C 0.000000 12 C 2.945012 0.000000 13 S 3.075521 3.075521 0.000000 14 O 3.916828 3.916831 1.403959 0.000000 15 O 3.546914 3.546913 1.406116 2.642869 0.000000 16 H 1.081428 2.713236 2.948941 4.095039 3.002943 17 H 1.080657 4.025622 3.708772 4.431475 4.105539 18 H 2.713236 1.081428 2.948941 4.095041 3.002942 19 H 4.025622 1.080657 3.708772 4.431480 4.105538 16 17 18 19 16 H 0.000000 17 H 1.798034 0.000000 18 H 2.102594 3.737537 0.000000 19 H 3.737537 5.106198 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329717 0.6209517 0.6170348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560693271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.107996596519E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082141 -0.000009143 0.000169736 2 6 -0.000151572 0.000011035 -0.000164436 3 6 -0.000324219 -0.000005057 -0.000452863 4 6 -0.000324233 0.000005055 -0.000452891 5 6 -0.000151578 -0.000011035 -0.000164453 6 6 0.000082151 0.000009142 0.000169755 7 1 0.000026066 0.000001879 0.000032820 8 1 -0.000015002 0.000001358 -0.000018695 9 1 -0.000015002 -0.000001358 -0.000018696 10 1 0.000026069 -0.000001879 0.000032827 11 6 -0.000472819 -0.000018268 -0.000695114 12 6 -0.000472828 0.000018265 -0.000695129 13 16 0.000757367 -0.000000020 0.001368148 14 8 0.001001521 0.000000012 0.000855656 15 8 0.000126367 0.000000012 0.000299251 16 1 -0.000046236 -0.000004093 -0.000067057 17 1 -0.000040978 -0.000002157 -0.000065898 18 1 -0.000046245 0.000004094 -0.000067072 19 1 -0.000040970 0.000002157 -0.000065889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368148 RMS 0.000338273 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 = 0.004437596 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08385 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878254 -0.729110 0.498464 2 6 0 -1.893529 -1.416551 -0.110991 3 6 0 -0.787872 -0.744236 -0.814790 4 6 0 -0.787873 0.744235 -0.814790 5 6 0 -1.893530 1.416550 -0.110992 6 6 0 -2.878254 0.729109 0.498464 7 1 0 -3.698103 -1.229156 1.012622 8 1 0 -1.877017 -2.506722 -0.112624 9 1 0 -1.877019 2.506721 -0.112625 10 1 0 -3.698104 1.229155 1.012622 11 6 0 0.168572 1.472282 -1.416414 12 6 0 0.168572 -1.472283 -1.416414 13 16 0 1.970246 0.000000 0.626574 14 8 0 1.557161 0.000004 1.968430 15 8 0 3.148643 0.000000 -0.140582 16 1 0 0.992132 1.050277 -1.975968 17 1 0 0.179559 2.552829 -1.414336 18 1 0 0.992132 -1.050277 -1.975969 19 1 0 0.179560 -2.552830 -1.414336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470450 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 C 3.674535 2.441208 1.344169 2.487909 3.781765 13 S 4.904688 4.180834 3.199786 3.199787 4.180835 14 O 4.729198 4.270583 3.714753 3.714751 4.270581 15 O 6.104380 5.237460 4.062584 4.062585 5.237460 16 H 4.926349 4.229707 2.781551 2.147187 3.455335 17 H 4.876489 4.663945 3.487982 2.136912 2.699543 18 H 4.604981 3.455335 2.147187 2.781551 4.229707 19 H 4.041655 2.699543 2.136912 3.487982 4.663945 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 C 4.218534 4.572801 2.637114 4.660126 5.305578 13 S 4.904688 5.812920 4.650968 4.650969 5.812921 14 O 4.729197 5.481077 4.733714 4.733710 5.481076 15 O 6.104380 7.051144 5.616199 5.616200 7.051144 16 H 4.604981 6.010474 4.935211 3.718239 5.564349 17 H 4.041655 5.935470 5.614536 2.434356 4.762196 18 H 4.926349 5.564349 3.718239 4.935211 6.010474 19 H 4.876489 4.762196 2.434356 5.614536 5.935470 11 12 13 14 15 11 C 0.000000 12 C 2.944565 0.000000 13 S 3.096360 3.096360 0.000000 14 O 3.943723 3.943726 1.404001 0.000000 15 O 3.560363 3.560363 1.406110 2.642110 0.000000 16 H 1.081407 2.711948 2.972039 4.120754 3.020309 17 H 1.080604 4.025127 3.726769 4.456210 4.117626 18 H 2.711948 1.081407 2.972039 4.120756 3.020309 19 H 4.025127 1.080604 3.726769 4.456215 4.117625 16 17 18 19 16 H 0.000000 17 H 1.798157 0.000000 18 H 2.100554 3.736052 0.000000 19 H 3.736052 5.105659 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223847 0.6179593 0.6156233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545552649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.109507551426E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072815 -0.000008471 0.000149972 2 6 -0.000142323 0.000010701 -0.000153630 3 6 -0.000305645 -0.000005096 -0.000423857 4 6 -0.000305634 0.000005095 -0.000423835 5 6 -0.000142323 -0.000010703 -0.000153622 6 6 0.000072810 0.000008473 0.000149958 7 1 0.000023973 0.000001771 0.000029461 8 1 -0.000013895 0.000001279 -0.000017091 9 1 -0.000013895 -0.000001279 -0.000017091 10 1 0.000023971 -0.000001771 0.000029456 11 6 -0.000448846 -0.000015852 -0.000651526 12 6 -0.000448844 0.000015853 -0.000651519 13 16 0.000726209 -0.000000009 0.001303642 14 8 0.000960917 0.000000007 0.000810494 15 8 0.000107417 0.000000006 0.000269198 16 1 -0.000044516 -0.000003338 -0.000063791 17 1 -0.000038838 -0.000001818 -0.000061214 18 1 -0.000044510 0.000003335 -0.000063782 19 1 -0.000038845 0.000001817 -0.000061222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303642 RMS 0.000320632 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 = 0.004476445 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32816 # 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 -2.877186 -0.729118 0.501184 2 6 0 -1.895919 -1.416558 -0.113810 3 6 0 -0.793297 -0.744233 -0.822368 4 6 0 -0.793297 0.744232 -0.822369 5 6 0 -1.895919 1.416557 -0.113810 6 6 0 -2.877186 0.729116 0.501183 7 1 0 -3.694373 -1.229144 1.019571 8 1 0 -1.879865 -2.506730 -0.116255 9 1 0 -1.879867 2.506729 -0.116256 10 1 0 -3.694374 1.229143 1.019570 11 6 0 0.160578 1.472090 -1.428169 12 6 0 0.160578 -1.472091 -1.428169 13 16 0 1.975160 0.000000 0.635274 14 8 0 1.570079 0.000004 1.979607 15 8 0 3.150111 0.000000 -0.137131 16 1 0 0.982872 1.049367 -1.989004 17 1 0 0.171335 2.552592 -1.427313 18 1 0 0.982872 -1.049368 -1.989004 19 1 0 0.171336 -2.552593 -1.427313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 C 3.674564 2.441271 1.344116 2.487762 3.781667 13 S 4.908651 4.189632 3.216047 3.216047 4.189632 14 O 4.742944 4.289777 3.740388 3.740386 4.289774 15 O 6.104701 5.241145 4.071106 4.071106 5.241146 16 H 4.925859 4.229016 2.780794 2.146840 3.455231 17 H 4.876699 4.664009 3.487912 2.136969 2.699890 18 H 4.604741 3.455231 2.146840 2.780794 4.229016 19 H 4.041985 2.699890 2.136969 3.487912 4.664009 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 C 4.218498 4.572866 2.637235 4.659993 5.305539 13 S 4.908651 5.813956 4.659368 4.659369 5.813956 14 O 4.742943 5.490622 4.751681 4.751677 5.490621 15 O 6.104701 7.049519 5.620035 5.620036 7.049520 16 H 4.604741 6.009971 4.934398 3.718381 5.564213 17 H 4.041985 5.935694 5.614538 2.434831 4.762610 18 H 4.925859 5.564213 3.718381 4.934398 6.009971 19 H 4.876699 4.762610 2.434831 5.614538 5.935694 11 12 13 14 15 11 C 0.000000 12 C 2.944181 0.000000 13 S 3.117299 3.117299 0.000000 14 O 3.970726 3.970729 1.404037 0.000000 15 O 3.573673 3.573673 1.406101 2.641416 0.000000 16 H 1.081387 2.710803 2.995437 4.146787 3.037685 17 H 1.080556 4.024698 3.744834 4.480992 4.129577 18 H 2.710803 1.081387 2.995437 4.146790 3.037685 19 H 4.024698 1.080556 3.744833 4.480997 4.129577 16 17 18 19 16 H 0.000000 17 H 1.798270 0.000000 18 H 2.098735 3.734730 0.000000 19 H 3.734730 5.105185 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119678 0.6149659 0.6141799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1542145269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.110938004850E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064393 -0.000007865 0.000132717 2 6 -0.000134243 0.000010325 -0.000144245 3 6 -0.000289132 -0.000005134 -0.000398108 4 6 -0.000289143 0.000005131 -0.000398129 5 6 -0.000134248 -0.000010324 -0.000144259 6 6 0.000064400 0.000007864 0.000132729 7 1 0.000022081 0.000001673 0.000026524 8 1 -0.000012917 0.000001202 -0.000015695 9 1 -0.000012917 -0.000001202 -0.000015696 10 1 0.000022083 -0.000001673 0.000026529 11 6 -0.000427517 -0.000013964 -0.000612906 12 6 -0.000427525 0.000013961 -0.000612918 13 16 0.000698644 0.000000004 0.001245712 14 8 0.000924954 0.000000002 0.000769934 15 8 0.000090885 -0.000000002 0.000243540 16 1 -0.000042959 -0.000002719 -0.000060744 17 1 -0.000036939 -0.000001543 -0.000057118 18 1 -0.000042967 0.000002721 -0.000060756 19 1 -0.000036932 0.000001544 -0.000057111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245712 RMS 0.000304999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509179 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57246 # 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 -2.876203 -0.729124 0.503727 2 6 0 -1.898304 -1.416562 -0.116599 3 6 0 -0.798714 -0.744229 -0.829871 4 6 0 -0.798714 0.744228 -0.829871 5 6 0 -1.898305 1.416561 -0.116600 6 6 0 -2.876203 0.729123 0.503727 7 1 0 -3.690779 -1.229134 1.026213 8 1 0 -1.882667 -2.506734 -0.119772 9 1 0 -1.882669 2.506733 -0.119773 10 1 0 -3.690780 1.229132 1.026213 11 6 0 0.152560 1.471925 -1.439832 12 6 0 0.152560 -1.471926 -1.439832 13 16 0 1.980136 0.000000 0.644033 14 8 0 1.583179 0.000004 1.990821 15 8 0 3.151450 0.000000 -0.133857 16 1 0 0.973497 1.048555 -2.002130 17 1 0 0.163095 2.552384 -1.440085 18 1 0 0.973496 -1.048555 -2.002131 19 1 0 0.163096 -2.552384 -1.440085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 C 3.674586 2.441322 1.344068 2.487632 3.781580 13 S 4.912773 4.198512 3.232379 3.232379 4.198513 14 O 4.757012 4.309130 3.766111 3.766110 4.309128 15 O 6.104976 5.244708 4.079474 4.079474 5.244708 16 H 4.925409 4.228388 2.780107 2.146518 3.455126 17 H 4.876887 4.664066 3.487850 2.137023 2.700199 18 H 4.604514 3.455126 2.146518 2.780107 4.228388 19 H 4.042279 2.700199 2.137023 3.487850 4.664066 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 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637335 4.572919 12 C 4.218465 4.572919 2.637336 4.659875 5.305502 13 S 4.912773 5.815162 4.667801 4.667802 5.815162 14 O 4.757011 5.500535 4.769741 4.769738 5.500533 15 O 6.104976 7.047881 5.623722 5.623723 7.047881 16 H 4.604514 6.009509 4.933662 3.718499 5.564076 17 H 4.042279 5.935895 5.614539 2.435253 4.762979 18 H 4.925409 5.564076 3.718499 4.933662 6.009509 19 H 4.876887 4.762979 2.435253 5.614539 5.935895 11 12 13 14 15 11 C 0.000000 12 C 2.943851 0.000000 13 S 3.138326 3.138326 0.000000 14 O 3.997825 3.997828 1.404070 0.000000 15 O 3.586848 3.586848 1.406090 2.640782 0.000000 16 H 1.081369 2.709786 3.019100 4.173107 3.055060 17 H 1.080510 4.024323 3.762958 4.505818 4.141396 18 H 2.709786 1.081369 3.019101 4.173111 3.055061 19 H 4.024323 1.080510 3.762957 4.505822 4.141395 16 17 18 19 16 H 0.000000 17 H 1.798373 0.000000 18 H 2.097110 3.733552 0.000000 19 H 3.733552 5.104768 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017268 0.6127043 0.6119723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551560720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.112297198349E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056904 -0.000007290 0.000117766 2 6 -0.000127176 0.000009940 -0.000136151 3 6 -0.000274597 -0.000005166 -0.000375449 4 6 -0.000274577 0.000005167 -0.000375413 5 6 -0.000127166 -0.000009941 -0.000136129 6 6 0.000056893 0.000007292 0.000117745 7 1 0.000020399 0.000001579 0.000023998 8 1 -0.000012075 0.000001131 -0.000014506 9 1 -0.000012074 -0.000001131 -0.000014505 10 1 0.000020395 -0.000001579 0.000023989 11 6 -0.000408426 -0.000012468 -0.000578572 12 6 -0.000408418 0.000012469 -0.000578556 13 16 0.000673927 -0.000000023 0.001193499 14 8 0.000893087 0.000000014 0.000733409 15 8 0.000076507 0.000000012 0.000221784 16 1 -0.000041573 -0.000002222 -0.000057944 17 1 -0.000035229 -0.000001323 -0.000053514 18 1 -0.000041560 0.000002220 -0.000057925 19 1 -0.000035240 0.000001322 -0.000053526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193499 RMS 0.000291106 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 = 0.004542275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81676 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875302 -0.729129 0.506105 2 6 0 -1.900688 -1.416563 -0.119363 3 6 0 -0.804126 -0.744224 -0.837300 4 6 0 -0.804127 0.744223 -0.837300 5 6 0 -1.900688 1.416562 -0.119364 6 6 0 -2.875303 0.729128 0.506105 7 1 0 -3.687316 -1.229123 1.032569 8 1 0 -1.885431 -2.506734 -0.123190 9 1 0 -1.885432 2.506733 -0.123190 10 1 0 -3.687316 1.229122 1.032568 11 6 0 0.144521 1.471783 -1.451404 12 6 0 0.144522 -1.471783 -1.451404 13 16 0 1.985169 0.000000 0.652843 14 8 0 1.596457 0.000005 2.002064 15 8 0 3.152666 0.000000 -0.130742 16 1 0 0.964017 1.047827 -2.015328 17 1 0 0.154845 2.552200 -1.452662 18 1 0 0.964017 -1.047828 -2.015328 19 1 0 0.154845 -2.552200 -1.452662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499700 3.923328 9 H 3.441898 3.923328 3.499700 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 C 3.674604 2.441365 1.344024 2.487517 3.781501 13 S 4.917046 4.207473 3.248778 3.248779 4.207474 14 O 4.771389 4.328641 3.791921 3.791919 4.328638 15 O 6.105211 5.248158 4.087701 4.087701 5.248158 16 H 4.924995 4.227817 2.779483 2.146219 3.455023 17 H 4.877057 4.664116 3.487794 2.137072 2.700477 18 H 4.604299 3.455023 2.146219 2.779483 4.227817 19 H 4.042543 2.700477 2.137072 3.487794 4.664116 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 C 4.218435 4.572962 2.637420 4.659770 5.305468 13 S 4.917046 5.816529 4.676268 4.676269 5.816530 14 O 4.771388 5.510801 4.787900 4.787895 5.510799 15 O 6.105211 7.046232 5.627272 5.627272 7.046232 16 H 4.604299 6.009083 4.932996 3.718595 5.563941 17 H 4.042543 5.936074 5.614538 2.435629 4.763308 18 H 4.924995 5.563941 3.718595 4.932996 6.009083 19 H 4.877057 4.763308 2.435629 5.614538 5.936074 11 12 13 14 15 11 C 0.000000 12 C 2.943566 0.000000 13 S 3.159427 3.159427 0.000000 14 O 4.025008 4.025011 1.404100 0.000000 15 O 3.599892 3.599892 1.406077 2.640198 0.000000 16 H 1.081352 2.708878 3.042997 4.199685 3.072425 17 H 1.080467 4.023996 3.781132 4.530682 4.153087 18 H 2.708878 1.081352 3.042996 4.199687 3.072424 19 H 4.023996 1.080467 3.781132 4.530687 4.153087 16 17 18 19 16 H 0.000000 17 H 1.798469 0.000000 18 H 2.095655 3.732499 0.000000 19 H 3.732499 5.104400 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916662 0.6111967 0.6089792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574885599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593122389E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050326 -0.000006805 0.000104787 2 6 -0.000121047 0.000009569 -0.000129140 3 6 -0.000261682 -0.000005190 -0.000355355 4 6 -0.000261703 0.000005188 -0.000355393 5 6 -0.000121053 -0.000009568 -0.000129163 6 6 0.000050339 0.000006803 0.000104812 7 1 0.000018907 0.000001496 0.000021795 8 1 -0.000011347 0.000001067 -0.000013496 9 1 -0.000011348 -0.000001067 -0.000013499 10 1 0.000018910 -0.000001497 0.000021803 11 6 -0.000391259 -0.000011298 -0.000547910 12 6 -0.000391271 0.000011293 -0.000547931 13 16 0.000651453 0.000000008 0.001146213 14 8 0.000864770 0.000000001 0.000700344 15 8 0.000063976 -0.000000005 0.000203445 16 1 -0.000040282 -0.000001815 -0.000055307 17 1 -0.000033702 -0.000001144 -0.000050344 18 1 -0.000040296 0.000001818 -0.000055328 19 1 -0.000033690 0.000001145 -0.000050332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146213 RMS 0.000278701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590088 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06107 # 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 -2.874479 -0.729134 0.508329 2 6 0 -1.903073 -1.416562 -0.122108 3 6 0 -0.809536 -0.744218 -0.844662 4 6 0 -0.809536 0.744217 -0.844662 5 6 0 -1.903074 1.416560 -0.122109 6 6 0 -2.874479 0.729133 0.508329 7 1 0 -3.683975 -1.229114 1.038658 8 1 0 -1.888161 -2.506732 -0.126522 9 1 0 -1.888163 2.506731 -0.126524 10 1 0 -3.683975 1.229112 1.038658 11 6 0 0.136467 1.471659 -1.462883 12 6 0 0.136467 -1.471660 -1.462883 13 16 0 1.990253 0.000000 0.661696 14 8 0 1.609909 0.000005 2.013329 15 8 0 3.153767 0.000000 -0.127767 16 1 0 0.954446 1.047174 -2.028576 17 1 0 0.146588 2.552036 -1.465054 18 1 0 0.954446 -1.047174 -2.028577 19 1 0 0.146589 -2.552037 -1.465054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 C 3.674618 2.441400 1.343983 2.487414 3.781430 13 S 4.921460 4.216512 3.265239 3.265239 4.216513 14 O 4.786063 4.348309 3.817812 3.817810 4.348307 15 O 6.105407 5.251505 4.095798 4.095798 5.251506 16 H 4.924614 4.227295 2.778915 2.145942 3.454921 17 H 4.877209 4.664159 3.487743 2.137117 2.700726 18 H 4.604097 3.454921 2.145942 2.778915 4.227295 19 H 4.042779 2.700726 2.137117 3.487743 4.664159 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637490 4.572998 12 C 4.218407 4.572998 2.637491 4.659675 5.305436 13 S 4.921460 5.818047 4.684772 4.684773 5.818048 14 O 4.786062 5.521405 4.806161 4.806158 5.521404 15 O 6.105408 7.044571 5.630696 5.630698 7.044571 16 H 4.604097 6.008690 4.932390 3.718674 5.563810 17 H 4.042779 5.936235 5.614535 2.435966 4.763603 18 H 4.924614 5.563810 3.718674 4.932390 6.008690 19 H 4.877209 4.763603 2.435966 5.614536 5.936235 11 12 13 14 15 11 C 0.000000 12 C 2.943319 0.000000 13 S 3.180587 3.180588 0.000000 14 O 4.052264 4.052268 1.404127 0.000000 15 O 3.612812 3.612812 1.406065 2.639657 0.000000 16 H 1.081336 2.708066 3.067088 4.226486 3.089766 17 H 1.080427 4.023709 3.799349 4.555581 4.164655 18 H 2.708066 1.081336 3.067089 4.226490 3.089767 19 H 4.023709 1.080427 3.799349 4.555586 4.164654 16 17 18 19 16 H 0.000000 17 H 1.798556 0.000000 18 H 2.094348 3.731556 0.000000 19 H 3.731556 5.104073 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817892 0.6096576 0.6059876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2613180226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832578605E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044636 -0.000006363 0.000093610 2 6 -0.000115720 0.000009215 -0.000123160 3 6 -0.000250272 -0.000005188 -0.000337599 4 6 -0.000250251 0.000005188 -0.000337563 5 6 -0.000115713 -0.000009217 -0.000123136 6 6 0.000044624 0.000006366 0.000093584 7 1 0.000017605 0.000001420 0.000019900 8 1 -0.000010725 0.000001013 -0.000012643 9 1 -0.000010723 -0.000001013 -0.000012640 10 1 0.000017603 -0.000001419 0.000019893 11 6 -0.000375712 -0.000010368 -0.000520424 12 6 -0.000375704 0.000010370 -0.000520407 13 16 0.000630753 -0.000000024 0.001103155 14 8 0.000839409 0.000000013 0.000670214 15 8 0.000053015 0.000000014 0.000187986 16 1 -0.000039117 -0.000001489 -0.000052884 17 1 -0.000032296 -0.000001001 -0.000047505 18 1 -0.000039102 0.000001484 -0.000052862 19 1 -0.000032309 0.000001000 -0.000047518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103155 RMS 0.000267551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653636 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30537 # 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 -2.873727 -0.729138 0.510411 2 6 0 -1.905463 -1.416558 -0.124841 3 6 0 -0.814944 -0.744211 -0.851961 4 6 0 -0.814944 0.744210 -0.851961 5 6 0 -1.905463 1.416557 -0.124841 6 6 0 -2.873727 0.729137 0.510411 7 1 0 -3.680745 -1.229105 1.044504 8 1 0 -1.890868 -2.506727 -0.129785 9 1 0 -1.890868 2.506726 -0.129785 10 1 0 -3.680746 1.229103 1.044504 11 6 0 0.128400 1.471551 -1.474269 12 6 0 0.128400 -1.471551 -1.474269 13 16 0 1.995382 -0.000001 0.670586 14 8 0 1.623532 0.000005 2.024608 15 8 0 3.154760 0.000000 -0.124917 16 1 0 0.944795 1.046584 -2.041857 17 1 0 0.138331 2.551890 -1.477269 18 1 0 0.944796 -1.046585 -2.041857 19 1 0 0.138331 -2.551891 -1.477269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781366 2.487320 1.343946 2.441430 12 C 3.674629 2.441430 1.343946 2.487321 3.781366 13 S 4.926004 4.225627 3.281757 3.281757 4.225628 14 O 4.801018 4.368133 3.843783 3.843781 4.368129 15 O 6.105566 5.254758 4.103777 4.103777 5.254758 16 H 4.924264 4.226818 2.778395 2.145685 3.454823 17 H 4.877347 4.664197 3.487696 2.137159 2.700951 18 H 4.603907 3.454823 2.145685 2.778395 4.226818 19 H 4.042993 2.700950 2.137159 3.487696 4.664197 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573028 12 C 4.218383 4.573028 2.637550 4.659589 5.305407 13 S 4.926004 5.819702 4.693315 4.693316 5.819702 14 O 4.801017 5.532329 4.824533 4.824528 5.532327 15 O 6.105566 7.042895 5.634009 5.634009 7.042895 16 H 4.603907 6.008328 4.931838 3.718739 5.563683 17 H 4.042993 5.936380 5.614532 2.436268 4.763869 18 H 4.924264 5.563683 3.718739 4.931838 6.008328 19 H 4.877346 4.763869 2.436267 5.614532 5.936380 11 12 13 14 15 11 C 0.000000 12 C 2.943102 0.000000 13 S 3.201795 3.201794 0.000000 14 O 4.079584 4.079588 1.404154 0.000000 15 O 3.625613 3.625613 1.406052 2.639151 0.000000 16 H 1.081320 2.707335 3.091346 4.253487 3.107079 17 H 1.080389 4.023455 3.817599 4.580511 4.176104 18 H 2.707335 1.081320 3.091345 4.253489 3.107079 19 H 4.023455 1.080389 3.817599 4.580517 4.176104 16 17 18 19 16 H 0.000000 17 H 1.798636 0.000000 18 H 2.093169 3.730706 0.000000 19 H 3.730706 5.103781 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720977 0.6080878 0.6029986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667458649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021265446E-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=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039705 -0.000006006 0.000083856 2 6 -0.000111053 0.000008892 -0.000117922 3 6 -0.000240018 -0.000005181 -0.000321680 4 6 -0.000240037 0.000005178 -0.000321715 5 6 -0.000111055 -0.000008891 -0.000117941 6 6 0.000039715 0.000006004 0.000083877 7 1 0.000016460 0.000001356 0.000018235 8 1 -0.000010185 0.000000965 -0.000011916 9 1 -0.000010188 -0.000000965 -0.000011919 10 1 0.000016463 -0.000001357 0.000018242 11 6 -0.000361489 -0.000009636 -0.000495536 12 6 -0.000361502 0.000009631 -0.000495556 13 16 0.000611448 0.000000009 0.001063686 14 8 0.000816452 0.000000004 0.000642522 15 8 0.000043337 -0.000000009 0.000174899 16 1 -0.000037997 -0.000001220 -0.000050573 17 1 -0.000031030 -0.000000885 -0.000044987 18 1 -0.000038011 0.000001225 -0.000050595 19 1 -0.000031017 0.000000885 -0.000044977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063686 RMS 0.000257442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738514 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54968 # 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 -2.873041 -0.729142 0.512362 2 6 0 -1.907859 -1.416553 -0.127565 3 6 0 -0.820353 -0.744203 -0.859203 4 6 0 -0.820353 0.744202 -0.859203 5 6 0 -1.907860 1.416552 -0.127566 6 6 0 -2.873041 0.729140 0.512362 7 1 0 -3.677617 -1.229097 1.050128 8 1 0 -1.893555 -2.506720 -0.132991 9 1 0 -1.893556 2.506719 -0.132993 10 1 0 -3.677617 1.229095 1.050127 11 6 0 0.120324 1.471455 -1.485564 12 6 0 0.120324 -1.471456 -1.485564 13 16 0 2.000549 0.000000 0.679508 14 8 0 1.637321 0.000005 2.035895 15 8 0 3.155649 0.000000 -0.122174 16 1 0 0.935077 1.046049 -2.055151 17 1 0 0.130075 2.551758 -1.489316 18 1 0 0.935077 -1.046050 -2.055153 19 1 0 0.130076 -2.551759 -1.489316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 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 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 C 3.674639 2.441454 1.343912 2.487235 3.781306 13 S 4.930666 4.234813 3.298327 3.298327 4.234814 14 O 4.816240 4.388109 3.869832 3.869831 4.388106 15 O 6.105685 5.257924 4.111648 4.111648 5.257925 16 H 4.923941 4.226379 2.777918 2.145447 3.454728 17 H 4.877472 4.664229 3.487652 2.137199 2.701154 18 H 4.603729 3.454728 2.145447 2.777918 4.226379 19 H 4.043187 2.701154 2.137199 3.487652 4.664229 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458192 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 C 4.218361 4.573054 2.637600 4.659510 5.305381 13 S 4.930666 5.821478 4.701898 4.701900 5.821479 14 O 4.816239 5.543554 4.843018 4.843014 5.543552 15 O 6.105685 7.041200 5.637218 5.637219 7.041200 16 H 4.603729 6.007994 4.931332 3.718793 5.563561 17 H 4.043187 5.936511 5.614526 2.436540 4.764109 18 H 4.923941 5.563561 3.718793 4.931332 6.007994 19 H 4.877472 4.764109 2.436540 5.614526 5.936511 11 12 13 14 15 11 C 0.000000 12 C 2.942910 0.000000 13 S 3.223036 3.223036 0.000000 14 O 4.106960 4.106964 1.404180 0.000000 15 O 3.638298 3.638298 1.406041 2.638671 0.000000 16 H 1.081306 2.706674 3.115736 4.280656 3.124350 17 H 1.080354 4.023227 3.835876 4.605469 4.187439 18 H 2.706674 1.081306 3.115738 4.280660 3.124351 19 H 4.023227 1.080354 3.835875 4.605475 4.187439 16 17 18 19 16 H 0.000000 17 H 1.798710 0.000000 18 H 2.092099 3.729936 0.000000 19 H 3.729936 5.103518 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625924 0.6064881 0.6000136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738703701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.117163858902E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035471 -0.000005678 0.000075391 2 6 -0.000106919 0.000008596 -0.000113387 3 6 -0.000230804 -0.000005149 -0.000307402 4 6 -0.000230786 0.000005151 -0.000307366 5 6 -0.000106914 -0.000008599 -0.000113365 6 6 0.000035463 0.000005681 0.000075371 7 1 0.000015465 0.000001297 0.000016787 8 1 -0.000009720 0.000000924 -0.000011301 9 1 -0.000009717 -0.000000925 -0.000011298 10 1 0.000015462 -0.000001296 0.000016781 11 6 -0.000348357 -0.000009047 -0.000472865 12 6 -0.000348349 0.000009049 -0.000472849 13 16 0.000593200 -0.000000027 0.001027184 14 8 0.000795397 0.000000010 0.000616832 15 8 0.000034692 0.000000020 0.000163737 16 1 -0.000036961 -0.000001011 -0.000048441 17 1 -0.000029831 -0.000000792 -0.000042688 18 1 -0.000036948 0.000001004 -0.000048421 19 1 -0.000029845 0.000000791 -0.000042699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027184 RMS 0.000248178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79398 # 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 -2.872414 -0.729145 0.514194 2 6 0 -1.910264 -1.416547 -0.130288 3 6 0 -0.825765 -0.744194 -0.866394 4 6 0 -0.825765 0.744193 -0.866394 5 6 0 -1.910264 1.416546 -0.130288 6 6 0 -2.872414 0.729143 0.514193 7 1 0 -3.674579 -1.229089 1.055549 8 1 0 -1.896231 -2.506712 -0.136155 9 1 0 -1.896231 2.506711 -0.136155 10 1 0 -3.674579 1.229087 1.055548 11 6 0 0.112242 1.471369 -1.496767 12 6 0 0.112243 -1.471370 -1.496767 13 16 0 2.005751 -0.000001 0.688456 14 8 0 1.651273 0.000005 2.047186 15 8 0 3.156440 0.000000 -0.119527 16 1 0 0.925301 1.045561 -2.068447 17 1 0 0.121828 2.551638 -1.501203 18 1 0 0.925302 -1.045562 -2.068446 19 1 0 0.121828 -2.551639 -1.501203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 C 3.674648 2.441476 1.343880 2.487156 3.781250 13 S 4.935434 4.244068 3.314945 3.314945 4.244068 14 O 4.831715 4.408237 3.895959 3.895957 4.408234 15 O 6.105763 5.261009 4.119417 4.119417 5.261008 16 H 4.923642 4.225975 2.777479 2.145224 3.454637 17 H 4.877586 4.664257 3.487610 2.137235 2.701340 18 H 4.603563 3.454637 2.145224 2.777479 4.225975 19 H 4.043364 2.701340 2.137235 3.487610 4.664257 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 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 C 4.218340 4.573077 2.637644 4.659437 5.305356 13 S 4.935434 5.823363 4.710525 4.710525 5.823363 14 O 4.831714 5.555062 4.861624 4.861619 5.555060 15 O 6.105763 7.039480 5.640334 5.640333 7.039480 16 H 4.603563 6.007685 4.930866 3.718838 5.563446 17 H 4.043364 5.936630 5.614519 2.436788 4.764328 18 H 4.923642 5.563446 3.718838 4.930866 6.007685 19 H 4.877586 4.764328 2.436788 5.614519 5.936630 11 12 13 14 15 11 C 0.000000 12 C 2.942738 0.000000 13 S 3.244303 3.244303 0.000000 14 O 4.134384 4.134387 1.404208 0.000000 15 O 3.650871 3.650871 1.406031 2.638213 0.000000 16 H 1.081293 2.706071 3.140236 4.307975 3.141571 17 H 1.080321 4.023022 3.854171 4.630453 4.198662 18 H 2.706071 1.081293 3.140236 4.307977 3.141571 19 H 4.023022 1.080321 3.854171 4.630460 4.198663 16 17 18 19 16 H 0.000000 17 H 1.798778 0.000000 18 H 2.091123 3.729234 0.000000 19 H 3.729234 5.103277 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532736 0.6048596 0.5970335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827826871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.118264130825E-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=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031819 -0.000005421 0.000067897 2 6 -0.000103217 0.000008329 -0.000109318 3 6 -0.000222313 -0.000005127 -0.000294312 4 6 -0.000222331 0.000005122 -0.000294346 5 6 -0.000103219 -0.000008327 -0.000109338 6 6 0.000031830 0.000005419 0.000067919 7 1 0.000014583 0.000001245 0.000015491 8 1 -0.000009311 0.000000890 -0.000010767 9 1 -0.000009315 -0.000000889 -0.000010771 10 1 0.000014585 -0.000001247 0.000015498 11 6 -0.000336064 -0.000008585 -0.000451934 12 6 -0.000336079 0.000008580 -0.000451956 13 16 0.000575716 -0.000000002 0.000993095 14 8 0.000775808 0.000000009 0.000592730 15 8 0.000026849 -0.000000003 0.000154104 16 1 -0.000035932 -0.000000828 -0.000046373 17 1 -0.000028739 -0.000000718 -0.000040619 18 1 -0.000035945 0.000000835 -0.000046392 19 1 -0.000028724 0.000000719 -0.000040608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993095 RMS 0.000239586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971823 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03829 # 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 -2.871841 -0.729147 0.515914 2 6 0 -1.912678 -1.416540 -0.133012 3 6 0 -0.831180 -0.744184 -0.873536 4 6 0 -0.831180 0.744183 -0.873536 5 6 0 -1.912679 1.416538 -0.133013 6 6 0 -2.871841 0.729146 0.515914 7 1 0 -3.671621 -1.229081 1.060784 8 1 0 -1.898898 -2.506703 -0.139286 9 1 0 -1.898900 2.506701 -0.139288 10 1 0 -3.671622 1.229080 1.060783 11 6 0 0.104159 1.471290 -1.507880 12 6 0 0.104159 -1.471291 -1.507880 13 16 0 2.010979 -0.000001 0.697428 14 8 0 1.665386 0.000005 2.058474 15 8 0 3.157134 0.000000 -0.116962 16 1 0 0.915480 1.045113 -2.081725 17 1 0 0.113589 2.551528 -1.512940 18 1 0 0.915479 -1.045113 -2.081726 19 1 0 0.113589 -2.551528 -1.512940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 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 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 C 3.674656 2.441494 1.343851 2.487082 3.781198 13 S 4.940297 4.253387 3.331607 3.331608 4.253388 14 O 4.847430 4.428516 3.922161 3.922159 4.428513 15 O 6.105794 5.264013 4.127089 4.127089 5.264014 16 H 4.923365 4.225600 2.777071 2.145017 3.454551 17 H 4.877691 4.664281 3.487570 2.137269 2.701511 18 H 4.603408 3.454551 2.145017 2.777071 4.225600 19 H 4.043528 2.701511 2.137269 3.487570 4.664281 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 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 C 4.218322 4.573097 2.637682 4.659369 5.305333 13 S 4.940297 5.825343 4.719193 4.719195 5.825343 14 O 4.847429 5.566838 4.880354 4.880350 5.566836 15 O 6.105794 7.037729 5.643360 5.643361 7.037729 16 H 4.603408 6.007397 4.930434 3.718876 5.563336 17 H 4.043528 5.936739 5.614510 2.437015 4.764530 18 H 4.923365 5.563336 3.718876 4.930434 6.007397 19 H 4.877691 4.764530 2.437015 5.614510 5.936740 11 12 13 14 15 11 C 0.000000 12 C 2.942582 0.000000 13 S 3.265585 3.265585 0.000000 14 O 4.161849 4.161854 1.404237 0.000000 15 O 3.663332 3.663333 1.406024 2.637771 0.000000 16 H 1.081281 2.705518 3.164817 4.335418 3.158728 17 H 1.080290 4.022833 3.872482 4.655463 4.209776 18 H 2.705518 1.081281 3.164819 4.335422 3.158730 19 H 4.022833 1.080290 3.872481 4.655469 4.209776 16 17 18 19 16 H 0.000000 17 H 1.798842 0.000000 18 H 2.090226 3.728588 0.000000 19 H 3.728588 5.103056 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): 1.5441406 0.6032034 0.5940598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935694134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325050368E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028668 -0.000005178 0.000061285 2 6 -0.000099842 0.000008081 -0.000105701 3 6 -0.000214471 -0.000005069 -0.000282295 4 6 -0.000214453 0.000005072 -0.000282258 5 6 -0.000099837 -0.000008084 -0.000105682 6 6 0.000028658 0.000005181 0.000061266 7 1 0.000013806 0.000001203 0.000014343 8 1 -0.000008950 0.000000859 -0.000010306 9 1 -0.000008947 -0.000000859 -0.000010302 10 1 0.000013805 -0.000001202 0.000014338 11 6 -0.000324421 -0.000008193 -0.000432445 12 6 -0.000324411 0.000008196 -0.000432427 13 16 0.000558772 -0.000000032 0.000960924 14 8 0.000757284 0.000000011 0.000569859 15 8 0.000019600 0.000000023 0.000145653 16 1 -0.000034951 -0.000000694 -0.000044440 17 1 -0.000027678 -0.000000659 -0.000038690 18 1 -0.000034938 0.000000685 -0.000044422 19 1 -0.000027694 0.000000658 -0.000038700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960924 RMS 0.000231515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120645 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28259 # 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 -2.871316 -0.729149 0.517532 2 6 0 -1.915105 -1.416531 -0.135742 3 6 0 -0.836600 -0.744174 -0.880636 4 6 0 -0.836600 0.744173 -0.880636 5 6 0 -1.915105 1.416530 -0.135742 6 6 0 -2.871316 0.729148 0.517532 7 1 0 -3.668737 -1.229074 1.065848 8 1 0 -1.901564 -2.506692 -0.142397 9 1 0 -1.901564 2.506691 -0.142397 10 1 0 -3.668737 1.229072 1.065848 11 6 0 0.096076 1.471218 -1.518904 12 6 0 0.096076 -1.471219 -1.518904 13 16 0 2.016230 -0.000001 0.706420 14 8 0 1.679657 0.000005 2.069756 15 8 0 3.157730 0.000001 -0.114473 16 1 0 0.905621 1.044697 -2.094976 17 1 0 0.105363 2.551425 -1.524533 18 1 0 0.905622 -1.044698 -2.094975 19 1 0 0.105363 -2.551426 -1.524533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 C 3.674664 2.441511 1.343824 2.487013 3.781148 13 S 4.945244 4.262768 3.348310 3.348310 4.262768 14 O 4.863376 4.448946 3.948438 3.948436 4.448942 15 O 6.105775 5.266941 4.134667 4.134667 5.266941 16 H 4.923107 4.225250 2.776692 2.144824 3.454469 17 H 4.877788 4.664301 3.487530 2.137301 2.701670 18 H 4.603262 3.454469 2.144824 2.776692 4.225250 19 H 4.043679 2.701669 2.137301 3.487530 4.664301 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 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659304 2.637716 4.573116 12 C 4.218305 4.573116 2.637716 4.659304 5.305312 13 S 4.945245 5.827405 4.727907 4.727908 5.827406 14 O 4.863374 5.578870 4.899215 4.899209 5.578867 15 O 6.105775 7.035939 5.646304 5.646303 7.035938 16 H 4.603262 6.007129 4.930033 3.718909 5.563232 17 H 4.043679 5.936840 5.614500 2.437224 4.764716 18 H 4.923107 5.563232 3.718909 4.930033 6.007129 19 H 4.877788 4.764716 2.437224 5.614500 5.936840 11 12 13 14 15 11 C 0.000000 12 C 2.942437 0.000000 13 S 3.286875 3.286874 0.000000 14 O 4.189353 4.189357 1.404267 0.000000 15 O 3.675681 3.675682 1.406019 2.637339 0.000000 16 H 1.081269 2.705006 3.189462 4.362970 3.175811 17 H 1.080261 4.022658 3.890802 4.680498 4.220779 18 H 2.705006 1.081269 3.189461 4.362972 3.175811 19 H 4.022658 1.080261 3.890801 4.680504 4.220781 16 17 18 19 16 H 0.000000 17 H 1.798901 0.000000 18 H 2.089395 3.727991 0.000000 19 H 3.727991 5.102850 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): 1.5351929 0.6015206 0.5910935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8063119114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348891022E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025905 -0.000004990 0.000055307 2 6 -0.000096711 0.000007860 -0.000102346 3 6 -0.000207029 -0.000005021 -0.000270968 4 6 -0.000207045 0.000005015 -0.000271003 5 6 -0.000096712 -0.000007859 -0.000102364 6 6 0.000025915 0.000004989 0.000055326 7 1 0.000013107 0.000001161 0.000013290 8 1 -0.000008618 0.000000833 -0.000009893 9 1 -0.000008622 -0.000000832 -0.000009896 10 1 0.000013107 -0.000001163 0.000013295 11 6 -0.000313219 -0.000007882 -0.000414016 12 6 -0.000313235 0.000007876 -0.000414039 13 16 0.000542151 -0.000000004 0.000930214 14 8 0.000739501 0.000000009 0.000547920 15 8 0.000012783 -0.000000002 0.000138092 16 1 -0.000033950 -0.000000567 -0.000042542 17 1 -0.000026691 -0.000000611 -0.000036912 18 1 -0.000033962 0.000000576 -0.000042560 19 1 -0.000026676 0.000000612 -0.000036904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930214 RMS 0.000223834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292882 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52690 # 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 -2.870835 -0.729151 0.519054 2 6 0 -1.917543 -1.416523 -0.138481 3 6 0 -0.842023 -0.744163 -0.887694 4 6 0 -0.842023 0.744162 -0.887694 5 6 0 -1.917544 1.416521 -0.138482 6 6 0 -2.870836 0.729150 0.519053 7 1 0 -3.665917 -1.229067 1.070754 8 1 0 -1.904230 -2.506682 -0.145492 9 1 0 -1.904232 2.506680 -0.145494 10 1 0 -3.665917 1.229065 1.070753 11 6 0 0.087997 1.471150 -1.529838 12 6 0 0.087997 -1.471151 -1.529839 13 16 0 2.021499 -0.000001 0.715431 14 8 0 1.694087 0.000006 2.081030 15 8 0 3.158228 0.000000 -0.112053 16 1 0 0.895737 1.044310 -2.108184 17 1 0 0.097153 2.551328 -1.535989 18 1 0 0.895736 -1.044311 -2.108185 19 1 0 0.097153 -2.551328 -1.535990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 C 3.674672 2.441527 1.343800 2.486946 3.781101 13 S 4.950268 4.272207 3.365048 3.365048 4.272208 14 O 4.879544 4.469525 3.974791 3.974789 4.469522 15 O 6.105699 5.269790 4.142150 4.142150 5.269790 16 H 4.922866 4.224923 2.776336 2.144643 3.454391 17 H 4.877878 4.664318 3.487492 2.137331 2.701817 18 H 4.603126 3.454391 2.144643 2.776336 4.224923 19 H 4.043821 2.701817 2.137331 3.487492 4.664318 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 2.129686 4.305648 5.013362 0.000000 10 H 1.089240 2.458133 4.305647 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 C 4.218290 4.573134 2.637747 4.659241 5.305292 13 S 4.950269 5.829541 4.736664 4.736666 5.829542 14 O 4.879543 5.591146 4.918208 4.918203 5.591144 15 O 6.105699 7.034101 5.649164 5.649164 7.034102 16 H 4.603126 6.006877 4.929657 3.718939 5.563135 17 H 4.043821 5.936934 5.614488 2.437419 4.764890 18 H 4.922866 5.563135 3.718939 4.929657 6.006877 19 H 4.877878 4.764890 2.437419 5.614488 5.936934 11 12 13 14 15 11 C 0.000000 12 C 2.942301 0.000000 13 S 3.308164 3.308164 0.000000 14 O 4.216890 4.216894 1.404301 0.000000 15 O 3.687914 3.687915 1.406016 2.636916 0.000000 16 H 1.081259 2.704528 3.214145 4.390609 3.192801 17 H 1.080234 4.022494 3.909128 4.705557 4.231671 18 H 2.704528 1.081259 3.214146 4.390614 3.192804 19 H 4.022494 1.080234 3.909127 4.705564 4.231672 16 17 18 19 16 H 0.000000 17 H 1.798957 0.000000 18 H 2.088621 3.727433 0.000000 19 H 3.727433 5.102656 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): 1.5264294 0.5998123 0.5881356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210875249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.121337334749E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023487 -0.000004841 0.000049904 2 6 -0.000093757 0.000007656 -0.000099243 3 6 -0.000199931 -0.000004961 -0.000260291 4 6 -0.000199914 0.000004964 -0.000260256 5 6 -0.000093754 -0.000007658 -0.000099223 6 6 0.000023479 0.000004842 0.000049887 7 1 0.000012469 0.000001128 0.000012328 8 1 -0.000008323 0.000000808 -0.000009530 9 1 -0.000008318 -0.000000809 -0.000009524 10 1 0.000012468 -0.000001126 0.000012324 11 6 -0.000302351 -0.000007601 -0.000396452 12 6 -0.000302340 0.000007605 -0.000396436 13 16 0.000525687 -0.000000036 0.000900577 14 8 0.000722188 0.000000013 0.000526643 15 8 0.000006253 0.000000024 0.000131191 16 1 -0.000032972 -0.000000480 -0.000040741 17 1 -0.000025699 -0.000000575 -0.000035213 18 1 -0.000032960 0.000000471 -0.000040724 19 1 -0.000025713 0.000000574 -0.000035221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900577 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492603 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77120 # 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 -2.870395 -0.729153 0.520483 2 6 0 -1.919995 -1.416514 -0.141233 3 6 0 -0.847451 -0.744152 -0.894715 4 6 0 -0.847451 0.744151 -0.894715 5 6 0 -1.919995 1.416512 -0.141233 6 6 0 -2.870396 0.729151 0.520483 7 1 0 -3.663157 -1.229060 1.075510 8 1 0 -1.906902 -2.506670 -0.148583 9 1 0 -1.906902 2.506669 -0.148583 10 1 0 -3.663157 1.229059 1.075509 11 6 0 0.079926 1.471085 -1.540683 12 6 0 0.079926 -1.471086 -1.540683 13 16 0 2.026782 -0.000002 0.724460 14 8 0 1.708675 0.000006 2.092293 15 8 0 3.158622 0.000001 -0.109699 16 1 0 0.885835 1.043947 -2.121340 17 1 0 0.088962 2.551235 -1.547313 18 1 0 0.885835 -1.043948 -2.121340 19 1 0 0.088961 -2.551236 -1.547313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 C 3.674680 2.441542 1.343777 2.486881 3.781055 13 S 4.955362 4.281703 3.381819 3.381819 4.281703 14 O 4.895932 4.490258 4.001221 4.001219 4.490254 15 O 6.105559 5.272558 4.149535 4.149534 5.272557 16 H 4.922639 4.224615 2.776002 2.144473 3.454318 17 H 4.877962 4.664332 3.487453 2.137359 2.701956 18 H 4.602998 3.454318 2.144473 2.776002 4.224615 19 H 4.043954 2.701956 2.137359 3.487453 4.664332 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 C 4.218276 4.573151 2.637776 4.659181 5.305273 13 S 4.955362 5.831742 4.745467 4.745468 5.831743 14 O 4.895930 5.603662 4.937343 4.937336 5.603660 15 O 6.105559 7.032210 5.651942 5.651941 7.032210 16 H 4.602998 6.006641 4.929303 3.718966 5.563042 17 H 4.043954 5.937021 5.614474 2.437602 4.765054 18 H 4.922639 5.563042 3.718966 4.929303 6.006641 19 H 4.877962 4.765054 2.437602 5.614474 5.937021 11 12 13 14 15 11 C 0.000000 12 C 2.942172 0.000000 13 S 3.329447 3.329446 0.000000 14 O 4.244457 4.244462 1.404336 0.000000 15 O 3.700024 3.700025 1.406017 2.636497 0.000000 16 H 1.081249 2.704079 3.238853 4.418324 3.209686 17 H 1.080208 4.022337 3.927455 4.730642 4.242446 18 H 2.704079 1.081249 3.238852 4.418327 3.209687 19 H 4.022337 1.080208 3.927454 4.730650 4.242448 16 17 18 19 16 H 0.000000 17 H 1.799009 0.000000 18 H 2.087894 3.726909 0.000000 19 H 3.726909 5.102471 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): 1.5178494 0.5980793 0.5851874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379696804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291571291E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021295 -0.000004678 0.000044897 2 6 -0.000090921 0.000007461 -0.000096271 3 6 -0.000192992 -0.000004898 -0.000249939 4 6 -0.000193006 0.000004894 -0.000249968 5 6 -0.000090923 -0.000007459 -0.000096288 6 6 0.000021304 0.000004676 0.000044915 7 1 0.000011879 0.000001093 0.000011425 8 1 -0.000008036 0.000000788 -0.000009184 9 1 -0.000008040 -0.000000788 -0.000009190 10 1 0.000011881 -0.000001095 0.000011429 11 6 -0.000291624 -0.000007373 -0.000379461 12 6 -0.000291640 0.000007366 -0.000379484 13 16 0.000509284 -0.000000010 0.000871713 14 8 0.000705119 0.000000013 0.000505766 15 8 -0.000000138 0.000000000 0.000124774 16 1 -0.000031956 -0.000000387 -0.000038947 17 1 -0.000024767 -0.000000541 -0.000033616 18 1 -0.000031968 0.000000396 -0.000038964 19 1 -0.000024753 0.000000542 -0.000033609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871713 RMS 0.000209222 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 = 0.005718207 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01551 # 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 -2.869994 -0.729154 0.521825 2 6 0 -1.922460 -1.416504 -0.143999 3 6 0 -0.852882 -0.744140 -0.901698 4 6 0 -0.852882 0.744139 -0.901698 5 6 0 -1.922461 1.416503 -0.144000 6 6 0 -2.869995 0.729152 0.521825 7 1 0 -3.660453 -1.229054 1.080122 8 1 0 -1.909579 -2.506658 -0.151673 9 1 0 -1.909581 2.506657 -0.151674 10 1 0 -3.660454 1.229052 1.080122 11 6 0 0.071866 1.471023 -1.551437 12 6 0 0.071866 -1.471024 -1.551438 13 16 0 2.032074 -0.000002 0.733506 14 8 0 1.723425 0.000006 2.103544 15 8 0 3.158909 0.000001 -0.107409 16 1 0 0.875925 1.043603 -2.134431 17 1 0 0.080791 2.551147 -1.558509 18 1 0 0.875924 -1.043604 -2.134433 19 1 0 0.080791 -2.551147 -1.558510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 C 3.674688 2.441556 1.343756 2.486819 3.781010 13 S 4.960519 4.291251 3.398618 3.398619 4.291253 14 O 4.912536 4.511145 4.027728 4.027725 4.511142 15 O 6.105348 5.275239 4.156814 4.156814 5.275239 16 H 4.922426 4.224324 2.775685 2.144314 3.454249 17 H 4.878042 4.664344 3.487414 2.137386 2.702087 18 H 4.602878 3.454249 2.144314 2.775685 4.224324 19 H 4.044081 2.702087 2.137386 3.487414 4.664344 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 C 4.218262 4.573168 2.637804 4.659122 5.305255 13 S 4.960519 5.834002 4.754314 4.754317 5.834003 14 O 4.912534 5.616415 4.956621 4.956616 5.616413 15 O 6.105348 7.030256 5.654633 5.654633 7.030256 16 H 4.602878 6.006417 4.928968 3.718991 5.562955 17 H 4.044080 5.937103 5.614459 2.437774 4.765209 18 H 4.922426 5.562955 3.718991 4.928968 6.006417 19 H 4.878042 4.765209 2.437774 5.614459 5.937104 11 12 13 14 15 11 C 0.000000 12 C 2.942047 0.000000 13 S 3.350715 3.350715 0.000000 14 O 4.272052 4.272057 1.404375 0.000000 15 O 3.712002 3.712004 1.406021 2.636082 0.000000 16 H 1.081240 2.703653 3.263564 4.446097 3.226444 17 H 1.080184 4.022187 3.945782 4.755754 4.253098 18 H 2.703653 1.081240 3.263566 4.446102 3.226447 19 H 4.022187 1.080184 3.945781 4.755762 4.253100 16 17 18 19 16 H 0.000000 17 H 1.799058 0.000000 18 H 2.087207 3.726413 0.000000 19 H 3.726413 5.102294 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): 1.5094522 0.5963227 0.5822497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570323133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212391367E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019310 -0.000004536 0.000040269 2 6 -0.000088169 0.000007270 -0.000093432 3 6 -0.000186194 -0.000004808 -0.000239933 4 6 -0.000186180 0.000004810 -0.000239902 5 6 -0.000088164 -0.000007272 -0.000093411 6 6 0.000019301 0.000004537 0.000040250 7 1 0.000011325 0.000001067 0.000010580 8 1 -0.000007772 0.000000767 -0.000008874 9 1 -0.000007766 -0.000000768 -0.000008868 10 1 0.000011324 -0.000001064 0.000010577 11 6 -0.000281000 -0.000007143 -0.000362943 12 6 -0.000280991 0.000007147 -0.000362927 13 16 0.000492789 -0.000000032 0.000843300 14 8 0.000688105 0.000000011 0.000485195 15 8 -0.000006410 0.000000023 0.000118660 16 1 -0.000030941 -0.000000327 -0.000037216 17 1 -0.000023812 -0.000000516 -0.000032059 18 1 -0.000030930 0.000000317 -0.000037201 19 1 -0.000023826 0.000000515 -0.000032066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843300 RMS 0.000202127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962941 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25982 # 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 -2.869631 -0.729155 0.523081 2 6 0 -1.924941 -1.416495 -0.146783 3 6 0 -0.858315 -0.744128 -0.908645 4 6 0 -0.858314 0.744127 -0.908645 5 6 0 -1.924941 1.416493 -0.146783 6 6 0 -2.869631 0.729153 0.523081 7 1 0 -3.657804 -1.229047 1.084596 8 1 0 -1.912268 -2.506647 -0.154769 9 1 0 -1.912268 2.506645 -0.154768 10 1 0 -3.657804 1.229046 1.084596 11 6 0 0.063821 1.470962 -1.562101 12 6 0 0.063821 -1.470963 -1.562101 13 16 0 2.037373 -0.000002 0.742569 14 8 0 1.738340 0.000006 2.114780 15 8 0 3.159081 0.000002 -0.105185 16 1 0 0.866015 1.043277 -2.147448 17 1 0 0.072645 2.551061 -1.569580 18 1 0 0.866015 -1.043278 -2.147448 19 1 0 0.072645 -2.551062 -1.569581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 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 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 C 3.674697 2.441570 1.343736 2.486757 3.780966 13 S 4.965735 4.300853 3.415442 3.415442 4.300854 14 O 4.929359 4.532193 4.054313 4.054310 4.532188 15 O 6.105059 5.277828 4.163982 4.163981 5.277827 16 H 4.922224 4.224047 2.775385 2.144163 3.454184 17 H 4.878117 4.664354 3.487376 2.137412 2.702211 18 H 4.602765 3.454184 2.144163 2.775385 4.224047 19 H 4.044201 2.702211 2.137412 3.487376 4.664354 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 C 4.218250 4.573185 2.637831 4.659064 5.305238 13 S 4.965736 5.836316 4.763208 4.763209 5.836317 14 O 4.929357 5.629407 4.976053 4.976046 5.629405 15 O 6.105059 7.028233 5.657237 5.657234 7.028233 16 H 4.602765 6.006206 4.928649 3.719016 5.562873 17 H 4.044201 5.937181 5.614443 2.437939 4.765357 18 H 4.922224 5.562873 3.719015 4.928649 6.006206 19 H 4.878117 4.765357 2.437938 5.614443 5.937181 11 12 13 14 15 11 C 0.000000 12 C 2.941925 0.000000 13 S 3.371965 3.371964 0.000000 14 O 4.299672 4.299677 1.404416 0.000000 15 O 3.723837 3.723839 1.406028 2.635668 0.000000 16 H 1.081232 2.703248 3.288268 4.473919 3.243056 17 H 1.080161 4.022041 3.964103 4.780892 4.263618 18 H 2.703248 1.081232 3.288267 4.473922 3.243057 19 H 4.022041 1.080161 3.964102 4.780900 4.263622 16 17 18 19 16 H 0.000000 17 H 1.799105 0.000000 18 H 2.086555 3.725941 0.000000 19 H 3.725941 5.102123 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): 1.5012375 0.5945431 0.5793235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783454394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100272016E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017440 -0.000004427 0.000035863 2 6 -0.000085452 0.000007096 -0.000090604 3 6 -0.000179407 -0.000004743 -0.000230051 4 6 -0.000179418 0.000004738 -0.000230078 5 6 -0.000085454 -0.000007095 -0.000090622 6 6 0.000017451 0.000004426 0.000035883 7 1 0.000010793 0.000001034 0.000009769 8 1 -0.000007510 0.000000748 -0.000008566 9 1 -0.000007515 -0.000000748 -0.000008571 10 1 0.000010793 -0.000001037 0.000009772 11 6 -0.000270347 -0.000006941 -0.000346675 12 6 -0.000270362 0.000006935 -0.000346697 13 16 0.000476185 -0.000000014 0.000815171 14 8 0.000671005 0.000000014 0.000464739 15 8 -0.000012676 0.000000003 0.000112742 16 1 -0.000029879 -0.000000256 -0.000035477 17 1 -0.000022886 -0.000000494 -0.000030556 18 1 -0.000029889 0.000000266 -0.000035491 19 1 -0.000022874 0.000000494 -0.000030552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815171 RMS 0.000195096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243182 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50412 # 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 -2.869304 -0.729155 0.524251 2 6 0 -1.927436 -1.416485 -0.149585 3 6 0 -0.863748 -0.744116 -0.915555 4 6 0 -0.863748 0.744114 -0.915555 5 6 0 -1.927437 1.416484 -0.149586 6 6 0 -2.869304 0.729154 0.524250 7 1 0 -3.655210 -1.229041 1.088932 8 1 0 -1.914967 -2.506635 -0.157872 9 1 0 -1.914969 2.506633 -0.157874 10 1 0 -3.655210 1.229040 1.088932 11 6 0 0.055795 1.470903 -1.572669 12 6 0 0.055794 -1.470904 -1.572670 13 16 0 2.042676 -0.000002 0.751650 14 8 0 1.753426 0.000007 2.126002 15 8 0 3.159129 0.000002 -0.103028 16 1 0 0.856117 1.042965 -2.160375 17 1 0 0.064527 2.550978 -1.580526 18 1 0 0.856116 -1.042966 -2.160378 19 1 0 0.064527 -2.550978 -1.580528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 C 3.674706 2.441585 1.343718 2.486697 3.780923 13 S 4.971009 4.310504 3.432285 3.432286 4.310506 14 O 4.946405 4.553405 4.080979 4.080976 4.553401 15 O 6.104683 5.280317 4.171025 4.171024 5.280317 16 H 4.922032 4.223783 2.775099 2.144021 3.454123 17 H 4.878189 4.664362 3.487337 2.137437 2.702330 18 H 4.602658 3.454123 2.144021 2.775098 4.223783 19 H 4.044316 2.702330 2.137437 3.487337 4.664362 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 C 4.218238 4.573202 2.637857 4.659008 5.305221 13 S 4.971010 5.838682 4.772146 4.772149 5.838683 14 O 4.946403 5.642642 4.995642 4.995636 5.642640 15 O 6.104683 7.026132 5.659742 5.659742 7.026131 16 H 4.602658 6.006004 4.928345 3.719039 5.562796 17 H 4.044316 5.937255 5.614426 2.438095 4.765498 18 H 4.922031 5.562796 3.719039 4.928345 6.006004 19 H 4.878189 4.765498 2.438096 5.614426 5.937255 11 12 13 14 15 11 C 0.000000 12 C 2.941806 0.000000 13 S 3.393187 3.393186 0.000000 14 O 4.327314 4.327320 1.404460 0.000000 15 O 3.735515 3.735518 1.406037 2.635256 0.000000 16 H 1.081224 2.702860 3.312944 4.501772 3.259496 17 H 1.080139 4.021898 3.982414 4.806057 4.273996 18 H 2.702860 1.081224 3.312945 4.501778 3.259499 19 H 4.021898 1.080139 3.982412 4.806065 4.273999 16 17 18 19 16 H 0.000000 17 H 1.799150 0.000000 18 H 2.085931 3.725489 0.000000 19 H 3.725489 5.101956 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): 1.4932053 0.5927413 0.5764096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019809900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955454514E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015677 -0.000004314 0.000031713 2 6 -0.000082762 0.000006916 -0.000087846 3 6 -0.000172630 -0.000004639 -0.000220310 4 6 -0.000172620 0.000004643 -0.000220283 5 6 -0.000082758 -0.000006918 -0.000087826 6 6 0.000015667 0.000004313 0.000031696 7 1 0.000010274 0.000001010 0.000008993 8 1 -0.000007263 0.000000730 -0.000008281 9 1 -0.000007257 -0.000000731 -0.000008275 10 1 0.000010275 -0.000001007 0.000008991 11 6 -0.000259650 -0.000006723 -0.000330639 12 6 -0.000259642 0.000006728 -0.000330626 13 16 0.000459429 -0.000000010 0.000787155 14 8 0.000653717 0.000000001 0.000444298 15 8 -0.000018972 0.000000011 0.000106945 16 1 -0.000028803 -0.000000215 -0.000033777 17 1 -0.000021937 -0.000000474 -0.000029080 18 1 -0.000028795 0.000000204 -0.000033765 19 1 -0.000021951 0.000000473 -0.000029083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787155 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553433 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74843 # 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 -2.869016 -0.729156 0.525334 2 6 0 -1.929949 -1.416475 -0.152410 3 6 0 -0.869180 -0.744103 -0.922428 4 6 0 -0.869180 0.744102 -0.922428 5 6 0 -1.929949 1.416474 -0.152409 6 6 0 -2.869016 0.729155 0.525334 7 1 0 -3.652672 -1.229035 1.093130 8 1 0 -1.917681 -2.506622 -0.160991 9 1 0 -1.917681 2.506621 -0.160990 10 1 0 -3.652672 1.229034 1.093130 11 6 0 0.047793 1.470844 -1.583139 12 6 0 0.047792 -1.470845 -1.583140 13 16 0 2.047981 -0.000002 0.760750 14 8 0 1.768690 0.000007 2.137207 15 8 0 3.159043 0.000002 -0.100944 16 1 0 0.846239 1.042666 -2.173207 17 1 0 0.056441 2.550896 -1.591349 18 1 0 0.846238 -1.042667 -2.173207 19 1 0 0.056440 -2.550897 -1.591350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 C 3.674716 2.441599 1.343701 2.486638 3.780881 13 S 4.976339 4.320206 3.449145 3.449145 4.320207 14 O 4.963681 4.574789 4.107727 4.107724 4.574784 15 O 6.104211 5.282698 4.177931 4.177930 5.282696 16 H 4.921849 4.223531 2.774824 2.143886 3.454066 17 H 4.878257 4.664368 3.487298 2.137460 2.702445 18 H 4.602557 3.454066 2.143886 2.774825 4.223531 19 H 4.044427 2.702444 2.137460 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 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 C 4.218226 4.573219 2.637883 4.658952 5.305205 13 S 4.976339 5.841100 4.781132 4.781134 5.841100 14 O 4.963679 5.656130 5.015400 5.015392 5.656127 15 O 6.104211 7.023945 5.662146 5.662144 7.023945 16 H 4.602557 6.005812 4.928054 3.719063 5.562723 17 H 4.044427 5.937325 5.614408 2.438246 4.765634 18 H 4.921849 5.562723 3.719063 4.928054 6.005812 19 H 4.878257 4.765634 2.438246 5.614408 5.937325 11 12 13 14 15 11 C 0.000000 12 C 2.941689 0.000000 13 S 3.414375 3.414375 0.000000 14 O 4.354977 4.354983 1.404506 0.000000 15 O 3.747020 3.747022 1.406050 2.634844 0.000000 16 H 1.081218 2.702487 3.337580 4.529649 3.275742 17 H 1.080118 4.021759 4.000710 4.831248 4.284216 18 H 2.702487 1.081218 3.337580 4.529653 3.275744 19 H 4.021759 1.080118 4.000709 4.831257 4.284220 16 17 18 19 16 H 0.000000 17 H 1.799193 0.000000 18 H 2.085334 3.725055 0.000000 19 H 3.725055 5.101793 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): 1.4853559 0.5909178 0.5735088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280118404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.125778013481E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013943 -0.000004207 0.000027699 2 6 -0.000080069 0.000006741 -0.000085053 3 6 -0.000165785 -0.000004558 -0.000210568 4 6 -0.000165794 0.000004552 -0.000210593 5 6 -0.000080070 -0.000006740 -0.000085067 6 6 0.000013952 0.000004207 0.000027715 7 1 0.000009762 0.000000980 0.000008240 8 1 -0.000007008 0.000000711 -0.000007987 9 1 -0.000007014 -0.000000711 -0.000007994 10 1 0.000009761 -0.000000983 0.000008240 11 6 -0.000248822 -0.000006521 -0.000314680 12 6 -0.000248838 0.000006514 -0.000314701 13 16 0.000442520 -0.000000009 0.000759139 14 8 0.000636172 0.000000011 0.000423789 15 8 -0.000025332 0.000000000 0.000101224 16 1 -0.000027682 -0.000000157 -0.000032066 17 1 -0.000021008 -0.000000455 -0.000027631 18 1 -0.000027691 0.000000168 -0.000032078 19 1 -0.000020996 0.000000456 -0.000027630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759139 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905504 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99273 # 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 -2.868769 -0.729156 0.526329 2 6 0 -1.932478 -1.416466 -0.155256 3 6 0 -0.874608 -0.744090 -0.929261 4 6 0 -0.874608 0.744089 -0.929261 5 6 0 -1.932479 1.416464 -0.155256 6 6 0 -2.868769 0.729155 0.526329 7 1 0 -3.650194 -1.229029 1.097187 8 1 0 -1.920409 -2.506610 -0.164123 9 1 0 -1.920411 2.506609 -0.164125 10 1 0 -3.650195 1.229027 1.097187 11 6 0 0.039820 1.470786 -1.593507 12 6 0 0.039819 -1.470787 -1.593509 13 16 0 2.053285 -0.000002 0.769869 14 8 0 1.784139 0.000007 2.148396 15 8 0 3.158812 0.000002 -0.098939 16 1 0 0.836391 1.042379 -2.185925 17 1 0 0.048391 2.550817 -1.602046 18 1 0 0.836390 -1.042380 -2.185928 19 1 0 0.048391 -2.550818 -1.602047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441613 12 C 3.674726 2.441614 1.343685 2.486579 3.780839 13 S 4.981726 4.329957 3.466016 3.466017 4.329959 14 O 4.981197 4.596351 4.134560 4.134557 4.596347 15 O 6.103635 5.284958 4.184684 4.184683 5.284958 16 H 4.921674 4.223289 2.774562 2.143759 3.454012 17 H 4.878322 4.664373 3.487259 2.137483 2.702554 18 H 4.602461 3.454012 2.143758 2.774562 4.223289 19 H 4.044534 2.702555 2.137483 3.487259 4.664373 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 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 3.674726 5.305190 4.658897 2.637909 4.573236 12 C 4.218215 4.573236 2.637909 4.658897 5.305190 13 S 4.981727 5.843570 4.790164 4.790167 5.843572 14 O 4.981196 5.669880 5.035330 5.035324 5.669878 15 O 6.103635 7.021666 5.664436 5.664435 7.021666 16 H 4.602461 6.005628 4.927774 3.719086 5.562654 17 H 4.044534 5.937392 5.614389 2.438391 4.765765 18 H 4.921674 5.562654 3.719087 4.927774 6.005628 19 H 4.878322 4.765766 2.438391 5.614389 5.937392 11 12 13 14 15 11 C 0.000000 12 C 2.941573 0.000000 13 S 3.435522 3.435522 0.000000 14 O 4.382656 4.382663 1.404555 0.000000 15 O 3.758331 3.758334 1.406064 2.634433 0.000000 16 H 1.081212 2.702127 3.362158 4.557532 3.291762 17 H 1.080098 4.021622 4.018987 4.856466 4.294264 18 H 2.702127 1.081212 3.362160 4.557539 3.291766 19 H 4.021622 1.080098 4.018986 4.856475 4.294268 16 17 18 19 16 H 0.000000 17 H 1.799234 0.000000 18 H 2.084758 3.724637 0.000000 19 H 3.724637 5.101634 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): 1.4776901 0.5890730 0.5706220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565135660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.126567917852E-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=6.48D-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= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012239 -0.000004087 0.000023859 2 6 -0.000077362 0.000006553 -0.000082264 3 6 -0.000158891 -0.000004439 -0.000200885 4 6 -0.000158879 0.000004442 -0.000200855 5 6 -0.000077361 -0.000006555 -0.000082251 6 6 0.000012232 0.000004086 0.000023846 7 1 0.000009248 0.000000955 0.000007506 8 1 -0.000006767 0.000000692 -0.000007711 9 1 -0.000006761 -0.000000692 -0.000007704 10 1 0.000009249 -0.000000952 0.000007506 11 6 -0.000237896 -0.000006291 -0.000298835 12 6 -0.000237887 0.000006298 -0.000298821 13 16 0.000425488 -0.000000012 0.000731057 14 8 0.000618318 0.000000002 0.000403160 15 8 -0.000031776 0.000000012 0.000095551 16 1 -0.000026547 -0.000000126 -0.000030388 17 1 -0.000020047 -0.000000439 -0.000026196 18 1 -0.000026538 0.000000115 -0.000030376 19 1 -0.000020060 0.000000438 -0.000026198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731057 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302390 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23704 # 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 -2.868566 -0.729156 0.527233 2 6 0 -1.935026 -1.416456 -0.158127 3 6 0 -0.880030 -0.744077 -0.936053 4 6 0 -0.880029 0.744075 -0.936052 5 6 0 -1.935026 1.416455 -0.158126 6 6 0 -2.868566 0.729155 0.527233 7 1 0 -3.647782 -1.229023 1.101098 8 1 0 -1.923156 -2.506598 -0.167276 9 1 0 -1.923155 2.506597 -0.167275 10 1 0 -3.647782 1.229021 1.101098 11 6 0 0.031881 1.470729 -1.603768 12 6 0 0.031880 -1.470730 -1.603769 13 16 0 2.058586 -0.000002 0.779009 14 8 0 1.799783 0.000007 2.159567 15 8 0 3.158422 0.000002 -0.097020 16 1 0 0.826583 1.042101 -2.198523 17 1 0 0.040383 2.550739 -1.612614 18 1 0 0.826583 -1.042103 -2.198524 19 1 0 0.040382 -2.550740 -1.612615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 C 3.674736 2.441628 1.343670 2.486521 3.780798 13 S 4.987172 4.339759 3.482894 3.482894 4.339760 14 O 4.998967 4.618103 4.161480 4.161477 4.618097 15 O 6.102945 5.287088 4.191267 4.191266 5.287086 16 H 4.921507 4.223057 2.774309 2.143637 3.453961 17 H 4.878385 4.664376 3.487220 2.137505 2.702661 18 H 4.602370 3.453961 2.143637 2.774309 4.223057 19 H 4.044638 2.702661 2.137505 3.487220 4.664376 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305174 4.658842 2.637935 4.573253 12 C 4.218205 4.573253 2.637935 4.658842 5.305174 13 S 4.987172 5.846099 4.799244 4.799246 5.846100 14 O 4.998965 5.683910 5.055446 5.055438 5.683907 15 O 6.102945 7.019288 5.666605 5.666602 7.019287 16 H 4.602370 6.005452 4.927504 3.719110 5.562588 17 H 4.044638 5.937456 5.614369 2.438531 4.765892 18 H 4.921507 5.562588 3.719110 4.927504 6.005452 19 H 4.878385 4.765892 2.438531 5.614369 5.937456 11 12 13 14 15 11 C 0.000000 12 C 2.941459 0.000000 13 S 3.456619 3.456619 0.000000 14 O 4.410351 4.410357 1.404606 0.000000 15 O 3.769428 3.769431 1.406082 2.634024 0.000000 16 H 1.081207 2.701779 3.386667 4.585415 3.307530 17 H 1.080080 4.021488 4.037238 4.881708 4.304120 18 H 2.701779 1.081207 3.386666 4.585418 3.307533 19 H 4.021488 1.080080 4.037237 4.881717 4.304125 16 17 18 19 16 H 0.000000 17 H 1.799274 0.000000 18 H 2.084204 3.724233 0.000000 19 H 3.724233 5.101479 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): 1.4702094 0.5872075 0.5677499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875658457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.127325083478E-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=6.49D-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= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010516 -0.000003972 0.000020116 2 6 -0.000074644 0.000006364 -0.000079429 3 6 -0.000151893 -0.000004336 -0.000191132 4 6 -0.000151902 0.000004331 -0.000191157 5 6 -0.000074643 -0.000006362 -0.000079440 6 6 0.000010523 0.000003973 0.000020129 7 1 0.000008731 0.000000924 0.000006793 8 1 -0.000006514 0.000000673 -0.000007420 9 1 -0.000006519 -0.000000673 -0.000007427 10 1 0.000008730 -0.000000927 0.000006792 11 6 -0.000226819 -0.000006074 -0.000283014 12 6 -0.000226834 0.000006066 -0.000283034 13 16 0.000408346 -0.000000012 0.000702862 14 8 0.000600148 0.000000013 0.000382386 15 8 -0.000038292 0.000000002 0.000089927 16 1 -0.000025362 -0.000000076 -0.000028691 17 1 -0.000019106 -0.000000421 -0.000024779 18 1 -0.000025372 0.000000088 -0.000028704 19 1 -0.000019093 0.000000422 -0.000024777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702862 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754266 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48134 # 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 -2.868410 -0.729157 0.528042 2 6 0 -1.937593 -1.416446 -0.161022 3 6 0 -0.885442 -0.744063 -0.942799 4 6 0 -0.885441 0.744062 -0.942798 5 6 0 -1.937594 1.416445 -0.161023 6 6 0 -2.868410 0.729155 0.528042 7 1 0 -3.645442 -1.229017 1.104857 8 1 0 -1.925919 -2.506586 -0.170446 9 1 0 -1.925920 2.506585 -0.170447 10 1 0 -3.645442 1.229015 1.104856 11 6 0 0.023983 1.470673 -1.613914 12 6 0 0.023982 -1.470674 -1.613916 13 16 0 2.063884 -0.000003 0.788172 14 8 0 1.815633 0.000008 2.170719 15 8 0 3.157859 0.000002 -0.095195 16 1 0 0.816829 1.041834 -2.210982 17 1 0 0.032421 2.550663 -1.623049 18 1 0 0.816827 -1.041835 -2.210985 19 1 0 0.032420 -2.550664 -1.623051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 C 3.674747 2.441643 1.343656 2.486464 3.780758 13 S 4.992680 4.349609 3.499772 3.499773 4.349611 14 O 5.017004 4.640051 4.188489 4.188486 4.640047 15 O 6.102132 5.289073 4.197660 4.197658 5.289072 16 H 4.921346 4.222833 2.774066 2.143522 3.453913 17 H 4.878445 4.664379 3.487181 2.137526 2.702763 18 H 4.602283 3.453913 2.143521 2.774066 4.222833 19 H 4.044738 2.702763 2.137526 3.487181 4.664379 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 C 3.674747 5.305160 4.658788 2.637960 4.573270 12 C 4.218194 4.573270 2.637960 4.658788 5.305160 13 S 4.992681 5.848689 4.808371 4.808375 5.848691 14 O 5.017002 5.698237 5.075754 5.075747 5.698234 15 O 6.102132 7.016802 5.668637 5.668636 7.016802 16 H 4.602283 6.005282 4.927245 3.719133 5.562526 17 H 4.044738 5.937518 5.614349 2.438667 4.766015 18 H 4.921346 5.562526 3.719133 4.927244 6.005282 19 H 4.878445 4.766015 2.438667 5.614349 5.937518 11 12 13 14 15 11 C 0.000000 12 C 2.941346 0.000000 13 S 3.477657 3.477657 0.000000 14 O 4.438053 4.438061 1.404659 0.000000 15 O 3.780286 3.780289 1.406101 2.633617 0.000000 16 H 1.081202 2.701442 3.411084 4.613277 3.323009 17 H 1.080062 4.021355 4.055456 4.906971 4.313765 18 H 2.701442 1.081202 3.411086 4.613283 3.323014 19 H 4.021355 1.080062 4.055455 4.906981 4.313770 16 17 18 19 16 H 0.000000 17 H 1.799313 0.000000 18 H 2.083668 3.723842 0.000000 19 H 3.723842 5.101326 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629157 0.5853213 0.5648932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212551212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.128049414653E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008779 -0.000003854 0.000016513 2 6 -0.000071906 0.000006164 -0.000076581 3 6 -0.000144844 -0.000004210 -0.000181428 4 6 -0.000144834 0.000004213 -0.000181400 5 6 -0.000071904 -0.000006166 -0.000076567 6 6 0.000008773 0.000003854 0.000016503 7 1 0.000008205 0.000000896 0.000006095 8 1 -0.000006272 0.000000652 -0.000007142 9 1 -0.000006266 -0.000000652 -0.000007135 10 1 0.000008206 -0.000000894 0.000006095 11 6 -0.000215640 -0.000005825 -0.000267272 12 6 -0.000215631 0.000005833 -0.000267258 13 16 0.000391168 -0.000000014 0.000674563 14 8 0.000581652 0.000000003 0.000361449 15 8 -0.000044879 0.000000013 0.000084362 16 1 -0.000024169 -0.000000053 -0.000027032 17 1 -0.000018132 -0.000000405 -0.000023370 18 1 -0.000024161 0.000000041 -0.000027021 19 1 -0.000018145 0.000000405 -0.000023372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674563 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271675 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72565 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868309 -0.729156 0.528750 2 6 0 -1.940183 -1.416437 -0.163946 3 6 0 -0.890841 -0.744050 -0.949496 4 6 0 -0.890840 0.744048 -0.949495 5 6 0 -1.940182 1.416435 -0.163945 6 6 0 -2.868308 0.729155 0.528750 7 1 0 -3.643183 -1.229010 1.108455 8 1 0 -1.928704 -2.506574 -0.173640 9 1 0 -1.928703 2.506573 -0.173639 10 1 0 -3.643183 1.229009 1.108455 11 6 0 0.016133 1.470617 -1.623940 12 6 0 0.016132 -1.470618 -1.623941 13 16 0 2.069176 -0.000003 0.797357 14 8 0 1.831702 0.000008 2.181851 15 8 0 3.157108 0.000003 -0.093476 16 1 0 0.807137 1.041575 -2.223294 17 1 0 0.024512 2.550588 -1.633346 18 1 0 0.807137 -1.041576 -2.223294 19 1 0 0.024511 -2.550589 -1.633347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 C 3.674757 2.441657 1.343643 2.486408 3.780718 13 S 4.998257 4.359512 3.516646 3.516647 4.359513 14 O 5.035327 4.662208 4.215589 4.215586 4.662203 15 O 6.101187 5.290901 4.203840 4.203839 5.290899 16 H 4.921192 4.222618 2.773832 2.143411 3.453868 17 H 4.878503 4.664381 3.487142 2.137547 2.702862 18 H 4.602201 3.453867 2.143411 2.773832 4.222618 19 H 4.044835 2.702862 2.137547 3.487142 4.664381 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658735 2.637985 4.573286 12 C 4.218184 4.573286 2.637985 4.658735 5.305145 13 S 4.998257 5.851350 4.817549 4.817550 5.851351 14 O 5.035325 5.712883 5.096267 5.096258 5.712879 15 O 6.101186 7.014205 5.670523 5.670520 7.014203 16 H 4.602201 6.005119 4.926994 3.719157 5.562466 17 H 4.044835 5.937577 5.614328 2.438797 4.766134 18 H 4.921192 5.562466 3.719157 4.926994 6.005119 19 H 4.878503 4.766134 2.438797 5.614328 5.937577 11 12 13 14 15 11 C 0.000000 12 C 2.941235 0.000000 13 S 3.498627 3.498626 0.000000 14 O 4.465762 4.465768 1.404713 0.000000 15 O 3.790877 3.790881 1.406121 2.633213 0.000000 16 H 1.081198 2.701116 3.435397 4.641109 3.338167 17 H 1.080045 4.021226 4.073632 4.932253 4.323175 18 H 2.701116 1.081198 3.435397 4.641113 3.338170 19 H 4.021226 1.080045 4.073631 4.932263 4.323180 16 17 18 19 16 H 0.000000 17 H 1.799350 0.000000 18 H 2.083151 3.723464 0.000000 19 H 3.723464 5.101177 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): 1.4558114 0.5834148 0.5620526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576726959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.128740850244E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006996 -0.000003727 0.000012998 2 6 -0.000069157 0.000005952 -0.000073675 3 6 -0.000137702 -0.000004082 -0.000171659 4 6 -0.000137711 0.000004078 -0.000171683 5 6 -0.000069156 -0.000005950 -0.000073686 6 6 0.000007002 0.000003727 0.000013010 7 1 0.000007668 0.000000862 0.000005415 8 1 -0.000006018 0.000000631 -0.000006850 9 1 -0.000006023 -0.000000630 -0.000006857 10 1 0.000007667 -0.000000865 0.000005414 11 6 -0.000204339 -0.000005580 -0.000251571 12 6 -0.000204355 0.000005573 -0.000251592 13 16 0.000374007 -0.000000013 0.000646170 14 8 0.000562855 0.000000013 0.000340357 15 8 -0.000051515 0.000000001 0.000078889 16 1 -0.000022933 -0.000000010 -0.000025358 17 1 -0.000017178 -0.000000387 -0.000021977 18 1 -0.000022942 0.000000021 -0.000025370 19 1 -0.000017166 0.000000387 -0.000021976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646170 RMS 0.000152822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865187 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96995 # 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 -2.868267 -0.729156 0.529352 2 6 0 -1.942794 -1.416427 -0.166896 3 6 0 -0.896223 -0.744036 -0.956139 4 6 0 -0.896223 0.744035 -0.956139 5 6 0 -1.942795 1.416426 -0.166896 6 6 0 -2.868267 0.729155 0.529352 7 1 0 -3.641016 -1.229004 1.111882 8 1 0 -1.931509 -2.506562 -0.176854 9 1 0 -1.931510 2.506561 -0.176855 10 1 0 -3.641017 1.229002 1.111881 11 6 0 0.008339 1.470563 -1.633834 12 6 0 0.008337 -1.470564 -1.633836 13 16 0 2.074462 -0.000003 0.806566 14 8 0 1.848002 0.000008 2.192960 15 8 0 3.156151 0.000003 -0.091871 16 1 0 0.797524 1.041325 -2.235436 17 1 0 0.016664 2.550516 -1.643495 18 1 0 0.797522 -1.041326 -2.235439 19 1 0 0.016663 -2.550517 -1.643498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 C 3.674768 2.441671 1.343631 2.486353 3.780679 13 S 5.003906 4.369466 3.533509 3.533510 4.369468 14 O 5.053955 4.684585 4.242782 4.242779 4.684581 15 O 6.100098 5.292555 4.209785 4.209783 5.292554 16 H 4.921045 4.222410 2.773607 2.143306 3.453825 17 H 4.878559 4.664382 3.487104 2.137567 2.702958 18 H 4.602122 3.453825 2.143306 2.773607 4.222410 19 H 4.044929 2.702958 2.137567 3.487104 4.664382 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 C 4.218174 4.573303 2.638009 4.658682 5.305130 13 S 5.003908 5.854089 4.826775 4.826779 5.854090 14 O 5.053953 5.727872 5.116993 5.116986 5.727869 15 O 6.100098 7.011487 5.672245 5.672244 7.011487 16 H 4.602122 6.004962 4.926752 3.719179 5.562410 17 H 4.044928 5.937634 5.614307 2.438923 4.766249 18 H 4.921044 5.562410 3.719180 4.926752 6.004962 19 H 4.878559 4.766249 2.438924 5.614307 5.937634 11 12 13 14 15 11 C 0.000000 12 C 2.941126 0.000000 13 S 3.519514 3.519514 0.000000 14 O 4.493467 4.493475 1.404768 0.000000 15 O 3.801173 3.801177 1.406143 2.632814 0.000000 16 H 1.081195 2.700801 3.459583 4.668891 3.352960 17 H 1.080028 4.021100 4.091757 4.957548 4.332324 18 H 2.700801 1.081195 3.459585 4.668898 3.352966 19 H 4.021100 1.080028 4.091757 4.957559 4.332329 16 17 18 19 16 H 0.000000 17 H 1.799386 0.000000 18 H 2.082652 3.723099 0.000000 19 H 3.723099 5.101032 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): 1.4488998 0.5814881 0.5592290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969201307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.129399384347E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005178 -0.000003597 0.000009612 2 6 -0.000066398 0.000005725 -0.000070761 3 6 -0.000130533 -0.000003939 -0.000161948 4 6 -0.000130524 0.000003943 -0.000161922 5 6 -0.000066396 -0.000005727 -0.000070747 6 6 0.000005171 0.000003596 0.000009599 7 1 0.000007118 0.000000831 0.000004753 8 1 -0.000005775 0.000000607 -0.000006568 9 1 -0.000005770 -0.000000608 -0.000006561 10 1 0.000007120 -0.000000827 0.000004755 11 6 -0.000192981 -0.000005309 -0.000235995 12 6 -0.000192975 0.000005316 -0.000235984 13 16 0.000356915 -0.000000015 0.000617711 14 8 0.000543807 0.000000003 0.000319124 15 8 -0.000058168 0.000000013 0.000073567 16 1 -0.000021695 0.000000009 -0.000023726 17 1 -0.000016197 -0.000000369 -0.000020597 18 1 -0.000021687 -0.000000021 -0.000023714 19 1 -0.000016210 0.000000369 -0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617711 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551749 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21425 # 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 -2.868293 -0.729156 0.529840 2 6 0 -1.945432 -1.416418 -0.169876 3 6 0 -0.901585 -0.744023 -0.962724 4 6 0 -0.901584 0.744021 -0.962723 5 6 0 -1.945431 1.416416 -0.169875 6 6 0 -2.868293 0.729154 0.529840 7 1 0 -3.638954 -1.228998 1.115125 8 1 0 -1.934340 -2.506550 -0.180095 9 1 0 -1.934339 2.506549 -0.180094 10 1 0 -3.638954 1.228996 1.115126 11 6 0 0.000609 1.470509 -1.643588 12 6 0 0.000608 -1.470511 -1.643589 13 16 0 2.079741 -0.000003 0.815800 14 8 0 1.864548 0.000008 2.204045 15 8 0 3.154970 0.000003 -0.090394 16 1 0 0.788001 1.041084 -2.247398 17 1 0 0.008884 2.550445 -1.653491 18 1 0 0.788000 -1.041085 -2.247399 19 1 0 0.008883 -2.550446 -1.653493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441811 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 C 3.674778 2.441685 1.343620 2.486299 3.780641 13 S 5.009638 4.379475 3.550354 3.550354 4.379476 14 O 5.072911 4.707197 4.270069 4.270066 4.707191 15 O 6.098857 5.294021 4.215468 4.215466 5.294019 16 H 4.920902 4.222210 2.773390 2.143206 3.453784 17 H 4.878613 4.664382 3.487066 2.137587 2.703051 18 H 4.602047 3.453784 2.143206 2.773390 4.222211 19 H 4.045019 2.703051 2.137587 3.487066 4.664382 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441811 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573319 12 C 4.218165 4.573318 2.638032 4.658630 5.305116 13 S 5.009639 5.856918 4.836054 4.836056 5.856919 14 O 5.072908 5.743234 5.137947 5.137937 5.743230 15 O 6.098856 7.008646 5.673793 5.673789 7.008645 16 H 4.602047 6.004811 4.926518 3.719202 5.562355 17 H 4.045019 5.937688 5.614286 2.439045 4.766360 18 H 4.920903 5.562355 3.719202 4.926518 6.004811 19 H 4.878613 4.766360 2.439045 5.614286 5.937688 11 12 13 14 15 11 C 0.000000 12 C 2.941020 0.000000 13 S 3.540309 3.540308 0.000000 14 O 4.521164 4.521171 1.404825 0.000000 15 O 3.811141 3.811145 1.406167 2.632421 0.000000 16 H 1.081193 2.700496 3.483623 4.696609 3.367351 17 H 1.080012 4.020976 4.109821 4.982850 4.341184 18 H 2.700496 1.081193 3.483623 4.696614 3.367355 19 H 4.020976 1.080012 4.109820 4.982861 4.341190 16 17 18 19 16 H 0.000000 17 H 1.799422 0.000000 18 H 2.082169 3.722746 0.000000 19 H 3.722746 5.100891 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421850 0.5795412 0.5564230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391090376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.130025092998E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003295 -0.000003443 0.000006323 2 6 -0.000063639 0.000005484 -0.000067802 3 6 -0.000123322 -0.000003794 -0.000152227 4 6 -0.000123329 0.000003789 -0.000152251 5 6 -0.000063638 -0.000005483 -0.000067812 6 6 0.000003303 0.000003443 0.000006337 7 1 0.000006560 0.000000790 0.000004115 8 1 -0.000005523 0.000000583 -0.000006273 9 1 -0.000005528 -0.000000583 -0.000006279 10 1 0.000006558 -0.000000794 0.000004114 11 6 -0.000181563 -0.000005040 -0.000220520 12 6 -0.000181576 0.000005033 -0.000220539 13 16 0.000339999 -0.000000014 0.000589265 14 8 0.000524533 0.000000014 0.000297768 15 8 -0.000064813 0.000000002 0.000068429 16 1 -0.000020421 0.000000047 -0.000022085 17 1 -0.000015239 -0.000000351 -0.000019233 18 1 -0.000020429 -0.000000036 -0.000022096 19 1 -0.000015227 0.000000351 -0.000019234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589265 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347933 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45856 # 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 -2.868396 -0.729155 0.530207 2 6 0 -1.948096 -1.416408 -0.172885 3 6 0 -0.906920 -0.744009 -0.969243 4 6 0 -0.906920 0.744008 -0.969242 5 6 0 -1.948096 1.416407 -0.172886 6 6 0 -2.868396 0.729154 0.530207 7 1 0 -3.637009 -1.228992 1.118173 8 1 0 -1.937194 -2.506538 -0.183358 9 1 0 -1.937195 2.506536 -0.183359 10 1 0 -3.637010 1.228990 1.118172 11 6 0 -0.007047 1.470458 -1.653188 12 6 0 -0.007048 -1.470459 -1.653191 13 16 0 2.085011 -0.000004 0.825059 14 8 0 1.881356 0.000009 2.215101 15 8 0 3.153546 0.000003 -0.089056 16 1 0 0.778586 1.040851 -2.259154 17 1 0 0.001183 2.550376 -1.663319 18 1 0 0.778584 -1.040852 -2.259158 19 1 0 0.001181 -2.550378 -1.663322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499304 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 C 3.674788 2.441698 1.343609 2.486246 3.780604 13 S 5.015460 4.389538 3.567172 3.567172 4.389540 14 O 5.092218 4.730055 4.297452 4.297448 4.730050 15 O 6.097453 5.295280 4.220861 4.220859 5.295279 16 H 4.920766 4.222018 2.773181 2.143110 3.453745 17 H 4.878665 4.664382 3.487029 2.137606 2.703140 18 H 4.601975 3.453745 2.143110 2.773180 4.222018 19 H 4.045107 2.703140 2.137606 3.487029 4.664382 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 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 C 4.218155 4.573334 2.638054 4.658580 5.305101 13 S 5.015461 5.859850 4.845385 4.845389 5.859852 14 O 5.092216 5.758997 5.159138 5.159130 5.758994 15 O 6.097453 7.005674 5.675145 5.675143 7.005673 16 H 4.601975 6.004666 4.926293 3.719224 5.562304 17 H 4.045107 5.937740 5.614265 2.439162 4.766466 18 H 4.920766 5.562304 3.719224 4.926293 6.004666 19 H 4.878665 4.766467 2.439162 5.614265 5.937741 11 12 13 14 15 11 C 0.000000 12 C 2.940917 0.000000 13 S 3.560993 3.560993 0.000000 14 O 4.548840 4.548849 1.404882 0.000000 15 O 3.820745 3.820750 1.406191 2.632035 0.000000 16 H 1.081192 2.700203 3.507491 4.724236 3.381290 17 H 1.079997 4.020857 4.127808 5.008150 4.349724 18 H 2.700202 1.081192 3.507493 4.724244 3.381296 19 H 4.020857 1.079997 4.127807 5.008162 4.349731 16 17 18 19 16 H 0.000000 17 H 1.799456 0.000000 18 H 2.081704 3.722405 0.000000 19 H 3.722405 5.100754 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356718 0.5775741 0.5536355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843650383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.130618150590E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001375 -0.000003291 0.000003179 2 6 -0.000060889 0.000005226 -0.000064856 3 6 -0.000116135 -0.000003623 -0.000142606 4 6 -0.000116126 0.000003627 -0.000142581 5 6 -0.000060886 -0.000005228 -0.000064843 6 6 0.000001368 0.000003290 0.000003167 7 1 0.000005986 0.000000755 0.000003499 8 1 -0.000005281 0.000000555 -0.000005987 9 1 -0.000005276 -0.000000556 -0.000005981 10 1 0.000005988 -0.000000752 0.000003500 11 6 -0.000170157 -0.000004739 -0.000205246 12 6 -0.000170150 0.000004746 -0.000205236 13 16 0.000323339 -0.000000016 0.000560894 14 8 0.000505094 0.000000003 0.000276313 15 8 -0.000071422 0.000000014 0.000063545 16 1 -0.000019151 0.000000057 -0.000020494 17 1 -0.000014261 -0.000000331 -0.000017891 18 1 -0.000019144 -0.000000069 -0.000020485 19 1 -0.000014273 0.000000331 -0.000017891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560894 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280449 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70286 # 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 -2.868586 -0.729155 0.530444 2 6 0 -1.950792 -1.416399 -0.175927 3 6 0 -0.912226 -0.743996 -0.975689 4 6 0 -0.912225 0.743994 -0.975688 5 6 0 -1.950791 1.416397 -0.175927 6 6 0 -2.868586 0.729153 0.530444 7 1 0 -3.635201 -1.228985 1.121008 8 1 0 -1.940079 -2.506526 -0.186650 9 1 0 -1.940078 2.506524 -0.186649 10 1 0 -3.635200 1.228984 1.121008 11 6 0 -0.014617 1.470408 -1.662623 12 6 0 -0.014619 -1.470410 -1.662625 13 16 0 2.090272 -0.000004 0.834342 14 8 0 1.898444 0.000009 2.226123 15 8 0 3.151857 0.000004 -0.087872 16 1 0 0.769295 1.040627 -2.270689 17 1 0 -0.006430 2.550310 -1.672969 18 1 0 0.769294 -1.040628 -2.270690 19 1 0 -0.006432 -2.550312 -1.672972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780567 2.486195 1.343598 2.441711 12 C 3.674798 2.441711 1.343598 2.486195 3.780568 13 S 5.021383 4.399661 3.583954 3.583955 4.399662 14 O 5.111906 4.753175 4.324928 4.324924 4.753168 15 O 6.095878 5.296317 4.225935 4.225933 5.296314 16 H 4.920635 4.221833 2.772979 2.143018 3.453708 17 H 4.878714 4.664382 3.486992 2.137625 2.703226 18 H 4.601906 3.453708 2.143018 2.772979 4.221833 19 H 4.045192 2.703226 2.137625 3.486992 4.664382 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638075 4.573348 12 C 4.218146 4.573348 2.638074 4.658530 5.305087 13 S 5.021384 5.862901 4.854772 4.854774 5.862902 14 O 5.111903 5.775199 5.180584 5.180573 5.775195 15 O 6.095877 7.002568 5.676290 5.676285 7.002566 16 H 4.601906 6.004525 4.926075 3.719245 5.562254 17 H 4.045192 5.937790 5.614244 2.439274 4.766570 18 H 4.920635 5.562254 3.719245 4.926075 6.004526 19 H 4.878714 4.766570 2.439274 5.614244 5.937790 11 12 13 14 15 11 C 0.000000 12 C 2.940818 0.000000 13 S 3.581551 3.581550 0.000000 14 O 4.576486 4.576494 1.404939 0.000000 15 O 3.829947 3.829952 1.406216 2.631657 0.000000 16 H 1.081191 2.699920 3.531163 4.751755 3.394730 17 H 1.079983 4.020741 4.145705 5.033438 4.357910 18 H 2.699920 1.081191 3.531162 4.751761 3.394734 19 H 4.020741 1.079983 4.145704 5.033451 4.357917 16 17 18 19 16 H 0.000000 17 H 1.799489 0.000000 18 H 2.081255 3.722077 0.000000 19 H 3.722077 5.100622 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): 1.4293662 0.5755867 0.5508674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328278730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.131178843193E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000611 -0.000003106 0.000000147 2 6 -0.000058151 0.000004950 -0.000061885 3 6 -0.000108969 -0.000003453 -0.000133033 4 6 -0.000108975 0.000003449 -0.000133054 5 6 -0.000058152 -0.000004948 -0.000061895 6 6 -0.000000603 0.000003106 0.000000161 7 1 0.000005404 0.000000710 0.000002908 8 1 -0.000005034 0.000000529 -0.000005693 9 1 -0.000005038 -0.000000529 -0.000005699 10 1 0.000005402 -0.000000713 0.000002907 11 6 -0.000158772 -0.000004441 -0.000190163 12 6 -0.000158786 0.000004433 -0.000190180 13 16 0.000307013 -0.000000022 0.000532685 14 8 0.000485558 0.000000015 0.000254778 15 8 -0.000077956 0.000000008 0.000058982 16 1 -0.000017860 0.000000085 -0.000018916 17 1 -0.000013307 -0.000000310 -0.000016563 18 1 -0.000017867 -0.000000074 -0.000018925 19 1 -0.000013296 0.000000311 -0.000016564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532685 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376019 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94716 # 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 -2.868876 -0.729154 0.530540 2 6 0 -1.953521 -1.416390 -0.179001 3 6 0 -0.917495 -0.743982 -0.982054 4 6 0 -0.917495 0.743981 -0.982054 5 6 0 -1.953521 1.416388 -0.179001 6 6 0 -2.868876 0.729152 0.530539 7 1 0 -3.633545 -1.228979 1.123614 8 1 0 -1.942994 -2.506514 -0.189967 9 1 0 -1.942995 2.506512 -0.189967 10 1 0 -3.633546 1.228977 1.123614 11 6 0 -0.022090 1.470361 -1.671875 12 6 0 -0.022092 -1.470362 -1.671878 13 16 0 2.095523 -0.000004 0.843650 14 8 0 1.915829 0.000009 2.237107 15 8 0 3.149883 0.000004 -0.086854 16 1 0 0.760150 1.040411 -2.281972 17 1 0 -0.013942 2.550247 -1.682424 18 1 0 0.760147 -1.040412 -2.281976 19 1 0 -0.013944 -2.550248 -1.682428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 C 3.674807 2.441723 1.343589 2.486145 3.780532 13 S 5.027420 4.409843 3.600691 3.600692 4.409846 14 O 5.132002 4.776571 4.352498 4.352494 4.776565 15 O 6.094120 5.297112 4.230657 4.230655 5.297110 16 H 4.920509 4.221655 2.772785 2.142930 3.453673 17 H 4.878762 4.664381 3.486957 2.137644 2.703309 18 H 4.601840 3.453673 2.142930 2.772785 4.221654 19 H 4.045274 2.703310 2.137644 3.486957 4.664381 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638093 4.573361 12 C 4.218137 4.573362 2.638094 4.658482 5.305073 13 S 5.027421 5.866087 4.864214 4.864218 5.866089 14 O 5.132000 5.791876 5.202293 5.202285 5.791872 15 O 6.094119 6.999323 5.677205 5.677202 6.999322 16 H 4.601840 6.004391 4.925866 3.719265 5.562206 17 H 4.045273 5.937838 5.614223 2.439382 4.766669 18 H 4.920509 5.562206 3.719265 4.925866 6.004391 19 H 4.878762 4.766669 2.439382 5.614223 5.937838 11 12 13 14 15 11 C 0.000000 12 C 2.940722 0.000000 13 S 3.601961 3.601961 0.000000 14 O 4.604085 4.604094 1.404995 0.000000 15 O 3.838704 3.838710 1.406241 2.631290 0.000000 16 H 1.081191 2.699648 3.554603 4.779132 3.407611 17 H 1.079968 4.020630 4.163493 5.058700 4.365704 18 H 2.699648 1.081191 3.554605 4.779141 3.407618 19 H 4.020630 1.079968 4.163492 5.058714 4.365712 16 17 18 19 16 H 0.000000 17 H 1.799522 0.000000 18 H 2.080823 3.721761 0.000000 19 H 3.721761 5.100494 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5735788 0.5481196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846573835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.131707575545E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-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= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002618 -0.000002927 -0.000002726 2 6 -0.000055473 0.000004649 -0.000058937 3 6 -0.000101870 -0.000003251 -0.000123629 4 6 -0.000101861 0.000003254 -0.000123603 5 6 -0.000055468 -0.000004651 -0.000058924 6 6 -0.000002625 0.000002926 -0.000002737 7 1 0.000004808 0.000000668 0.000002345 8 1 -0.000004797 0.000000497 -0.000005407 9 1 -0.000004793 -0.000000498 -0.000005402 10 1 0.000004809 -0.000000665 0.000002345 11 6 -0.000147488 -0.000004120 -0.000175377 12 6 -0.000147482 0.000004129 -0.000175368 13 16 0.000291098 -0.000000024 0.000504677 14 8 0.000465981 0.000000010 0.000233240 15 8 -0.000084364 0.000000015 0.000054802 16 1 -0.000016577 0.000000091 -0.000017383 17 1 -0.000012348 -0.000000289 -0.000015270 18 1 -0.000016570 -0.000000102 -0.000017374 19 1 -0.000012361 0.000000288 -0.000015271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504677 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656934 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19146 # 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 -2.869278 -0.729153 0.530483 2 6 0 -1.956289 -1.416380 -0.182110 3 6 0 -0.922722 -0.743969 -0.988329 4 6 0 -0.922721 0.743967 -0.988328 5 6 0 -1.956288 1.416379 -0.182109 6 6 0 -2.869278 0.729152 0.530484 7 1 0 -3.632066 -1.228972 1.125970 8 1 0 -1.945946 -2.506502 -0.193313 9 1 0 -1.945945 2.506500 -0.193311 10 1 0 -3.632065 1.228971 1.125971 11 6 0 -0.029451 1.470315 -1.680927 12 6 0 -0.029452 -1.470316 -1.680929 13 16 0 2.100763 -0.000005 0.852979 14 8 0 1.933531 0.000010 2.248043 15 8 0 3.147600 0.000005 -0.086019 16 1 0 0.751170 1.040204 -2.292982 17 1 0 -0.021340 2.550185 -1.691668 18 1 0 0.751168 -1.040205 -2.292984 19 1 0 -0.021343 -2.550187 -1.691671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129645 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 C 3.674816 2.441734 1.343579 2.486097 3.780498 13 S 5.033585 4.420091 3.617370 3.617370 4.420093 14 O 5.152540 4.800261 4.380159 4.380154 4.800253 15 O 6.092172 5.297647 4.234995 4.234992 5.297643 16 H 4.920389 4.221483 2.772599 2.142846 3.453639 17 H 4.878809 4.664380 3.486922 2.137662 2.703389 18 H 4.601777 3.453639 2.142846 2.772599 4.221483 19 H 4.045352 2.703389 2.137662 3.486922 4.664380 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 C 4.218129 4.573374 2.638111 4.658435 5.305059 13 S 5.033585 5.869430 4.873717 4.873719 5.869432 14 O 5.152536 5.809071 5.224286 5.224274 5.809066 15 O 6.092171 6.995939 5.677878 5.677872 6.995937 16 H 4.601777 6.004261 4.925664 3.719284 5.562160 17 H 4.045352 5.937883 5.614202 2.439485 4.766764 18 H 4.920389 5.562160 3.719284 4.925664 6.004261 19 H 4.878808 4.766764 2.439485 5.614202 5.937883 11 12 13 14 15 11 C 0.000000 12 C 2.940631 0.000000 13 S 3.622200 3.622199 0.000000 14 O 4.631619 4.631628 1.405052 0.000000 15 O 3.846972 3.846978 1.406266 2.630933 0.000000 16 H 1.081192 2.699387 3.577780 4.806339 3.419880 17 H 1.079955 4.020524 4.181151 5.083920 4.373066 18 H 2.699387 1.081192 3.577780 4.806346 3.419885 19 H 4.020524 1.079955 4.181149 5.083934 4.373076 16 17 18 19 16 H 0.000000 17 H 1.799554 0.000000 18 H 2.080409 3.721459 0.000000 19 H 3.721459 5.100372 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174069 0.5715503 0.5453931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400312258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204874326E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004686 -0.000002733 -0.000005477 2 6 -0.000052831 0.000004334 -0.000055985 3 6 -0.000094852 -0.000003047 -0.000114339 4 6 -0.000094859 0.000003043 -0.000114358 5 6 -0.000052831 -0.000004332 -0.000055994 6 6 -0.000004677 0.000002732 -0.000005462 7 1 0.000004206 0.000000618 0.000001812 8 1 -0.000004558 0.000000464 -0.000005115 9 1 -0.000004562 -0.000000463 -0.000005120 10 1 0.000004204 -0.000000621 0.000001811 11 6 -0.000136316 -0.000003802 -0.000160875 12 6 -0.000136330 0.000003795 -0.000160891 13 16 0.000275690 -0.000000024 0.000476980 14 8 0.000446434 0.000000018 0.000211705 15 8 -0.000090626 0.000000007 0.000051075 16 1 -0.000015284 0.000000113 -0.000015876 17 1 -0.000011420 -0.000000266 -0.000014002 18 1 -0.000015292 -0.000000101 -0.000015886 19 1 -0.000011409 0.000000267 -0.000014003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476980 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170421 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43576 # 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 -2.869808 -0.729153 0.530263 2 6 0 -1.959099 -1.416371 -0.185253 3 6 0 -0.927900 -0.743955 -0.994502 4 6 0 -0.927900 0.743954 -0.994501 5 6 0 -1.959100 1.416369 -0.185253 6 6 0 -2.869809 0.729151 0.530263 7 1 0 -3.630784 -1.228966 1.128056 8 1 0 -1.948935 -2.506489 -0.196686 9 1 0 -1.948936 2.506488 -0.196686 10 1 0 -3.630785 1.228964 1.128056 11 6 0 -0.036684 1.470272 -1.689756 12 6 0 -0.036686 -1.470273 -1.689759 13 16 0 2.105992 -0.000005 0.862328 14 8 0 1.951570 0.000011 2.258924 15 8 0 3.144983 0.000005 -0.085380 16 1 0 0.742383 1.040005 -2.303683 17 1 0 -0.028607 2.550127 -1.700679 18 1 0 0.742379 -1.040006 -2.303687 19 1 0 -0.028610 -2.550128 -1.700684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875057 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134111 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 C 3.674825 2.441745 1.343571 2.486050 3.780465 13 S 5.039892 4.430405 3.633976 3.633978 4.430408 14 O 5.173552 4.824259 4.407904 4.407899 4.824253 15 O 6.090025 5.297901 4.238910 4.238907 5.297898 16 H 4.920273 4.221319 2.772420 2.142766 3.453607 17 H 4.878853 4.664378 3.486889 2.137680 2.703466 18 H 4.601717 3.453607 2.142766 2.772420 4.221319 19 H 4.045428 2.703466 2.137681 3.486889 4.664378 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 C 4.218121 4.573385 2.638126 4.658389 5.305045 13 S 5.039894 5.872952 4.883279 4.883284 5.872954 14 O 5.173549 5.826828 5.246571 5.246561 5.826824 15 O 6.090024 6.992412 5.678284 5.678280 6.992410 16 H 4.601717 6.004136 4.925470 3.719301 5.562116 17 H 4.045428 5.937926 5.614181 2.439583 4.766854 18 H 4.920273 5.562116 3.719302 4.925470 6.004136 19 H 4.878853 4.766855 2.439583 5.614181 5.937927 11 12 13 14 15 11 C 0.000000 12 C 2.940544 0.000000 13 S 3.642240 3.642239 0.000000 14 O 4.659066 4.659077 1.405107 0.000000 15 O 3.854700 3.854707 1.406291 2.630589 0.000000 16 H 1.081194 2.699138 3.600650 4.833333 3.431465 17 H 1.079941 4.020423 4.198655 5.109076 4.379953 18 H 2.699138 1.081194 3.600652 4.833343 3.431474 19 H 4.020423 1.079941 4.198653 5.109092 4.379963 16 17 18 19 16 H 0.000000 17 H 1.799585 0.000000 18 H 2.080011 3.721169 0.000000 19 H 3.721169 5.100256 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117714 0.5695008 0.5426891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991537407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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) = -0.132671388547E-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=6.58D-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= 55 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006775 -0.000002512 -0.000008040 2 6 -0.000050248 0.000003990 -0.000053102 3 6 -0.000088001 -0.000002813 -0.000105281 4 6 -0.000087991 0.000002816 -0.000105256 5 6 -0.000050246 -0.000003992 -0.000053092 6 6 -0.000006781 0.000002511 -0.000008050 7 1 0.000003594 0.000000570 0.000001311 8 1 -0.000004331 0.000000429 -0.000004834 9 1 -0.000004327 -0.000000429 -0.000004829 10 1 0.000003596 -0.000000566 0.000001312 11 6 -0.000125320 -0.000003457 -0.000146751 12 6 -0.000125315 0.000003464 -0.000146744 13 16 0.000260879 -0.000000026 0.000449683 14 8 0.000426973 0.000000010 0.000190203 15 8 -0.000096707 0.000000017 0.000047862 16 1 -0.000014010 0.000000108 -0.000014431 17 1 -0.000010488 -0.000000243 -0.000012770 18 1 -0.000014004 -0.000000118 -0.000014423 19 1 -0.000010499 0.000000243 -0.000012769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449683 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958582 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68006 # 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 -2.870485 -0.729151 0.529863 2 6 0 -1.961960 -1.416361 -0.188434 3 6 0 -0.933023 -0.743942 -1.000561 4 6 0 -0.933022 0.743941 -1.000560 5 6 0 -1.961959 1.416360 -0.188433 6 6 0 -2.870484 0.729150 0.529863 7 1 0 -3.629731 -1.228959 1.129845 8 1 0 -1.951972 -2.506477 -0.200091 9 1 0 -1.951970 2.506476 -0.200089 10 1 0 -3.629730 1.228957 1.129846 11 6 0 -0.043772 1.470231 -1.698340 12 6 0 -0.043774 -1.470232 -1.698342 13 16 0 2.111210 -0.000006 0.871692 14 8 0 1.969969 0.000011 2.269738 15 8 0 3.142008 0.000006 -0.084956 16 1 0 0.733813 1.039814 -2.314042 17 1 0 -0.035726 2.550072 -1.709436 18 1 0 0.733811 -1.039816 -2.314045 19 1 0 -0.035729 -2.550073 -1.709440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 C 3.674833 2.441754 1.343563 2.486006 3.780433 13 S 5.046363 4.440792 3.650496 3.650497 4.440795 14 O 5.195078 4.848585 4.435727 4.435722 4.848577 15 O 6.087671 5.297857 4.242366 4.242362 5.297853 16 H 4.920163 4.221161 2.772249 2.142689 3.453576 17 H 4.878895 4.664377 3.486857 2.137698 2.703539 18 H 4.601660 3.453576 2.142689 2.772249 4.221161 19 H 4.045500 2.703539 2.137698 3.486857 4.664377 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305031 4.658345 2.638140 4.573396 12 C 4.218113 4.573396 2.638139 4.658345 5.305031 13 S 5.046364 5.876680 4.892909 4.892912 5.876681 14 O 5.195074 5.845199 5.269170 5.269156 5.845194 15 O 6.087670 6.988744 5.678410 5.678403 6.988741 16 H 4.601660 6.004016 4.925283 3.719318 5.562073 17 H 4.045500 5.937968 5.614161 2.439676 4.766941 18 H 4.920163 5.562073 3.719318 4.925283 6.004016 19 H 4.878895 4.766941 2.439676 5.614161 5.937968 11 12 13 14 15 11 C 0.000000 12 C 2.940463 0.000000 13 S 3.662049 3.662048 0.000000 14 O 4.686399 4.686409 1.405162 0.000000 15 O 3.861834 3.861842 1.406315 2.630259 0.000000 16 H 1.081197 2.698900 3.623169 4.860073 3.442300 17 H 1.079928 4.020327 4.215976 5.134145 4.386315 18 H 2.698900 1.081197 3.623169 4.860081 3.442307 19 H 4.020327 1.079928 4.215973 5.134161 4.386327 16 17 18 19 16 H 0.000000 17 H 1.799616 0.000000 18 H 2.079630 3.720892 0.000000 19 H 3.720892 5.100145 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063802 0.5674299 0.5400089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622583671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107887441E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008908 -0.000002284 -0.000010476 2 6 -0.000047738 0.000003631 -0.000050224 3 6 -0.000081279 -0.000002570 -0.000096397 4 6 -0.000081283 0.000002569 -0.000096411 5 6 -0.000047732 -0.000003629 -0.000050225 6 6 -0.000008901 0.000002285 -0.000010466 7 1 0.000002977 0.000000513 0.000000842 8 1 -0.000004112 0.000000391 -0.000004560 9 1 -0.000004113 -0.000000390 -0.000004561 10 1 0.000002977 -0.000000515 0.000000842 11 6 -0.000114527 -0.000003117 -0.000133013 12 6 -0.000114535 0.000003111 -0.000133022 13 16 0.000246741 -0.000000030 0.000422861 14 8 0.000407670 0.000000019 0.000168772 15 8 -0.000102577 0.000000013 0.000045226 16 1 -0.000012737 0.000000114 -0.000013019 17 1 -0.000009594 -0.000000219 -0.000011572 18 1 -0.000012740 -0.000000109 -0.000013024 19 1 -0.000009589 0.000000219 -0.000011573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080049 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92435 # 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 -2.871327 -0.729150 0.529268 2 6 0 -1.964874 -1.416352 -0.191653 3 6 0 -0.938080 -0.743929 -1.006490 4 6 0 -0.938079 0.743928 -1.006489 5 6 0 -1.964874 1.416350 -0.191652 6 6 0 -2.871327 0.729149 0.529269 7 1 0 -3.628935 -1.228952 1.131310 8 1 0 -1.955057 -2.506465 -0.203526 9 1 0 -1.955056 2.506463 -0.203524 10 1 0 -3.628935 1.228951 1.131311 11 6 0 -0.050693 1.470192 -1.706649 12 6 0 -0.050695 -1.470194 -1.706652 13 16 0 2.116414 -0.000007 0.881065 14 8 0 1.988749 0.000012 2.280469 15 8 0 3.138649 0.000006 -0.084764 16 1 0 0.725497 1.039632 -2.324016 17 1 0 -0.042676 2.550019 -1.717907 18 1 0 0.725494 -1.039634 -2.324019 19 1 0 -0.042680 -2.550021 -1.717913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 C 3.674840 2.441762 1.343555 2.485963 3.780402 13 S 5.053016 4.451255 3.666909 3.666910 4.451258 14 O 5.217156 4.873254 4.463617 4.463611 4.873246 15 O 6.085106 5.297494 4.245320 4.245316 5.297490 16 H 4.920057 4.221010 2.772085 2.142616 3.453547 17 H 4.878936 4.664375 3.486827 2.137716 2.703610 18 H 4.601605 3.453547 2.142616 2.772085 4.221010 19 H 4.045570 2.703610 2.137716 3.486827 4.664375 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 C 4.218105 4.573405 2.638151 4.658303 5.305018 13 S 5.053017 5.880643 4.902605 4.902611 5.880645 14 O 5.217152 5.864238 5.292094 5.292080 5.864232 15 O 6.085104 6.984938 5.678234 5.678226 6.984936 16 H 4.601605 6.003901 4.925104 3.719333 5.562032 17 H 4.045570 5.938006 5.614141 2.439764 4.767024 18 H 4.920057 5.562032 3.719333 4.925104 6.003901 19 H 4.878936 4.767024 2.439764 5.614141 5.938006 11 12 13 14 15 11 C 0.000000 12 C 2.940386 0.000000 13 S 3.681590 3.681589 0.000000 14 O 4.713583 4.713595 1.405215 0.000000 15 O 3.868315 3.868324 1.406339 2.629943 0.000000 16 H 1.081200 2.698674 3.645277 4.886501 3.452300 17 H 1.079915 4.020237 4.233080 5.159093 4.392101 18 H 2.698674 1.081200 3.645278 4.886511 3.452308 19 H 4.020237 1.079915 4.233077 5.159111 4.392114 16 17 18 19 16 H 0.000000 17 H 1.799646 0.000000 18 H 2.079266 3.720627 0.000000 19 H 3.720627 5.100040 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012469 0.5653372 0.5373540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296126637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515256110E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-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= 56 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011050 -0.000002043 -0.000012721 2 6 -0.000045323 0.000003248 -0.000047446 3 6 -0.000074759 -0.000002308 -0.000087784 4 6 -0.000074757 0.000002306 -0.000087777 5 6 -0.000045323 -0.000003249 -0.000047443 6 6 -0.000011051 0.000002043 -0.000012722 7 1 0.000002358 0.000000456 0.000000412 8 1 -0.000003897 0.000000352 -0.000004284 9 1 -0.000003897 -0.000000352 -0.000004283 10 1 0.000002358 -0.000000456 0.000000412 11 6 -0.000103996 -0.000002756 -0.000119729 12 6 -0.000104000 0.000002758 -0.000119732 13 16 0.000233357 -0.000000033 0.000396599 14 8 0.000388577 0.000000020 0.000147425 15 8 -0.000108206 0.000000014 0.000043233 16 1 -0.000011487 0.000000108 -0.000011671 17 1 -0.000008708 -0.000000194 -0.000010409 18 1 -0.000011487 -0.000000110 -0.000011670 19 1 -0.000008711 0.000000194 -0.000010410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396599 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601921 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16864 # 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 -2.872358 -0.729149 0.528462 2 6 0 -1.967852 -1.416342 -0.194912 3 6 0 -0.943064 -0.743916 -1.012274 4 6 0 -0.943063 0.743915 -1.012273 5 6 0 -1.967851 1.416340 -0.194910 6 6 0 -2.872357 0.729147 0.528462 7 1 0 -3.628432 -1.228945 1.132421 8 1 0 -1.958200 -2.506452 -0.206993 9 1 0 -1.958198 2.506451 -0.206991 10 1 0 -3.628432 1.228944 1.132421 11 6 0 -0.057424 1.470157 -1.714652 12 6 0 -0.057427 -1.470158 -1.714655 13 16 0 2.121605 -0.000008 0.890440 14 8 0 2.007932 0.000013 2.291102 15 8 0 3.134879 0.000007 -0.084821 16 1 0 0.717468 1.039458 -2.333558 17 1 0 -0.049434 2.549970 -1.726064 18 1 0 0.717465 -1.039460 -2.333562 19 1 0 -0.049438 -2.549971 -1.726069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 S 5.059876 4.461799 3.683194 3.683196 4.461802 14 O 5.239828 4.898283 4.491559 4.491552 4.898274 15 O 6.082325 5.296794 4.247730 4.247726 5.296789 16 H 4.919957 4.220865 2.771927 2.142546 3.453519 17 H 4.878975 4.664374 3.486797 2.137734 2.703677 18 H 4.601553 3.453519 2.142546 2.771927 4.220865 19 H 4.045637 2.703677 2.137734 3.486797 4.664374 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 S 5.059877 5.884877 4.912376 4.912381 5.884879 14 O 5.239824 5.884002 5.315359 5.315344 5.883995 15 O 6.082323 6.981001 5.677739 5.677730 6.980998 16 H 4.601553 6.003791 4.924932 3.719347 5.561992 17 H 4.045637 5.938043 5.614122 2.439848 4.767103 18 H 4.919957 5.561992 3.719347 4.924932 6.003791 19 H 4.878975 4.767103 2.439848 5.614122 5.938043 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 S 3.700819 3.700817 0.000000 14 O 4.740578 4.740591 1.405267 0.000000 15 O 3.874079 3.874089 1.406363 2.629642 0.000000 16 H 1.081205 2.698458 3.666913 4.912557 3.461380 17 H 1.079903 4.020152 4.249928 5.183883 4.397253 18 H 2.698458 1.081205 3.666914 4.912568 3.461390 19 H 4.020152 1.079903 4.249925 5.183903 4.397268 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 2.078918 3.720375 0.000000 19 H 3.720375 5.099941 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963873 0.5632222 0.5347260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015224600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894490020E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013215 -0.000001788 -0.000014813 2 6 -0.000043006 0.000002848 -0.000044718 3 6 -0.000068452 -0.000002024 -0.000079435 4 6 -0.000068450 0.000002022 -0.000079435 5 6 -0.000043004 -0.000002847 -0.000044718 6 6 -0.000013213 0.000001787 -0.000014810 7 1 0.000001739 0.000000396 0.000000014 8 1 -0.000003693 0.000000311 -0.000004017 9 1 -0.000003693 -0.000000311 -0.000004017 10 1 0.000001739 -0.000000396 0.000000014 11 6 -0.000093750 -0.000002393 -0.000106911 12 6 -0.000093756 0.000002392 -0.000106918 13 16 0.000220803 -0.000000035 0.000370969 14 8 0.000369751 0.000000021 0.000126195 15 8 -0.000113573 0.000000015 0.000041930 16 1 -0.000010255 0.000000101 -0.000010373 17 1 -0.000007857 -0.000000168 -0.000009292 18 1 -0.000010257 -0.000000100 -0.000010374 19 1 -0.000007856 0.000000168 -0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599818 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41293 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41293 2 -0.01735 -14.16864 3 -0.01731 -13.92435 4 -0.01727 -13.68006 5 -0.01722 -13.43576 6 -0.01717 -13.19146 7 -0.01712 -12.94716 8 -0.01706 -12.70286 9 -0.01700 -12.45856 10 -0.01694 -12.21425 11 -0.01688 -11.96995 12 -0.01681 -11.72565 13 -0.01673 -11.48134 14 -0.01666 -11.23704 15 -0.01658 -10.99273 16 -0.01650 -10.74843 17 -0.01641 -10.50412 18 -0.01632 -10.25982 19 -0.01623 -10.01551 20 -0.01614 -9.77120 21 -0.01604 -9.52690 22 -0.01593 -9.28259 23 -0.01583 -9.03829 24 -0.01572 -8.79398 25 -0.01560 -8.54968 26 -0.01548 -8.30537 27 -0.01536 -8.06107 28 -0.01523 -7.81676 29 -0.01510 -7.57246 30 -0.01495 -7.32816 31 -0.01480 -7.08385 32 -0.01464 -6.83955 33 -0.01447 -6.59525 34 -0.01429 -6.35094 35 -0.01409 -6.10664 36 -0.01388 -5.86234 37 -0.01366 -5.61803 38 -0.01341 -5.37373 39 -0.01315 -5.12943 40 -0.01286 -4.88514 41 -0.01255 -4.64086 42 -0.01221 -4.39658 43 -0.01184 -4.15232 44 -0.01143 -3.90806 45 -0.01098 -3.66381 46 -0.01049 -3.41956 47 -0.00995 -3.17532 48 -0.00935 -2.93108 49 -0.00869 -2.68684 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70982 54 -0.00448 -1.46555 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46558 67 -0.02076 1.70985 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44267 71 -0.04447 2.68694 72 -0.05023 2.93121 73 -0.05571 3.17548 74 -0.06082 3.41974 75 -0.06548 3.66398 76 -0.06964 3.90819 77 -0.07325 4.15232 78 -0.07630 4.39635 79 -0.07884 4.64022 80 -0.08093 4.88399 81 -0.08267 5.12783 82 -0.08414 5.37180 83 -0.08540 5.61585 84 -0.08648 5.85989 85 -0.08740 6.10388 86 -0.08822 6.34782 87 -0.08895 6.59180 88 -0.08963 6.83585 89 -0.09026 7.07999 90 -0.09087 7.32419 91 -0.09145 7.56845 92 -0.09202 7.81272 93 -0.09257 8.05701 94 -0.09310 8.30131 95 -0.09362 8.54561 96 -0.09413 8.78991 97 -0.09462 9.03422 98 -0.09510 9.27852 99 -0.09556 9.52282 100 -0.09601 9.76713 101 -0.09645 10.01143 102 -0.09687 10.25574 103 -0.09728 10.50004 104 -0.09768 10.74435 105 -0.09807 10.98865 106 -0.09845 11.23296 107 -0.09881 11.47726 108 -0.09916 11.72156 109 -0.09950 11.96587 110 -0.09983 12.21017 111 -0.10014 12.45448 112 -0.10045 12.69878 113 -0.10075 12.94309 114 -0.10103 13.18739 115 -0.10130 13.43170 116 -0.10157 13.67600 117 -0.10182 13.92031 118 -0.10207 14.16461 119 -0.10230 14.40892 120 -0.10252 14.65322 121 -0.10274 14.89753 122 -0.10295 15.14183 123 -0.10314 15.38614 124 -0.10333 15.63044 125 -0.10351 15.87475 126 -0.10369 16.11905 127 -0.10385 16.36336 128 -0.10400 16.60766 129 -0.10415 16.85197 130 -0.10429 17.09627 131 -0.10442 17.34057 132 -0.10455 17.58488 133 -0.10467 17.82918 134 -0.10478 18.07349 135 -0.10488 18.31779 136 -0.10498 18.56210 137 -0.10507 18.80640 138 -0.10515 19.05071 139 -0.10523 19.29502 140 -0.10529 19.53932 141 -0.10536 19.78363 142 -0.10541 20.02794 143 -0.10547 20.27224 144 -0.10551 20.51655 145 -0.10555 20.76086 -------------------------------------------------------------------------- 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 -2.872358 -0.729149 0.528462 2 6 0 -1.967852 -1.416342 -0.194912 3 6 0 -0.943064 -0.743916 -1.012274 4 6 0 -0.943063 0.743915 -1.012273 5 6 0 -1.967851 1.416340 -0.194910 6 6 0 -2.872357 0.729147 0.528462 7 1 0 -3.628432 -1.228945 1.132421 8 1 0 -1.958200 -2.506452 -0.206993 9 1 0 -1.958198 2.506451 -0.206991 10 1 0 -3.628432 1.228944 1.132421 11 6 0 -0.057424 1.470157 -1.714652 12 6 0 -0.057427 -1.470158 -1.714655 13 16 0 2.121605 -0.000008 0.890440 14 8 0 2.007932 0.000013 2.291102 15 8 0 3.134879 0.000007 -0.084821 16 1 0 0.717468 1.039458 -2.333558 17 1 0 -0.049434 2.549970 -1.726064 18 1 0 0.717465 -1.039460 -2.333562 19 1 0 -0.049438 -2.549971 -1.726069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 S 5.059876 4.461799 3.683194 3.683196 4.461802 14 O 5.239828 4.898283 4.491559 4.491552 4.898274 15 O 6.082325 5.296794 4.247730 4.247726 5.296789 16 H 4.919957 4.220865 2.771927 2.142546 3.453519 17 H 4.878975 4.664374 3.486797 2.137734 2.703677 18 H 4.601553 3.453519 2.142546 2.771927 4.220865 19 H 4.045637 2.703677 2.137734 3.486797 4.664374 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 S 5.059877 5.884877 4.912376 4.912381 5.884879 14 O 5.239824 5.884002 5.315359 5.315344 5.883995 15 O 6.082323 6.981001 5.677739 5.677730 6.980998 16 H 4.601553 6.003791 4.924932 3.719347 5.561992 17 H 4.045637 5.938043 5.614122 2.439848 4.767103 18 H 4.919957 5.561992 3.719347 4.924932 6.003791 19 H 4.878975 4.767103 2.439848 5.614122 5.938043 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 S 3.700819 3.700817 0.000000 14 O 4.740578 4.740591 1.405267 0.000000 15 O 3.874079 3.874089 1.406363 2.629642 0.000000 16 H 1.081205 2.698458 3.666913 4.912557 3.461380 17 H 1.079903 4.020152 4.249928 5.183883 4.397253 18 H 2.698458 1.081205 3.666914 4.912568 3.461390 19 H 4.020152 1.079903 4.249925 5.183903 4.397268 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 2.078918 3.720375 0.000000 19 H 3.720375 5.099941 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963873 0.5632222 0.5347260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.369079 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.856726 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576386 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841572 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 S 1.143274 14 O -0.567730 15 O -0.576386 16 H 0.163994 17 H 0.158428 18 H 0.163994 19 H 0.158428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021894 6 C 0.015327 11 C -0.046656 12 C -0.046657 13 S 1.143274 14 O -0.567730 15 O -0.576386 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 S 1.143274 14 O -0.567730 15 O -0.576386 16 H 0.163994 17 H 0.158428 18 H 0.163994 19 H 0.158428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021894 6 C 0.015327 11 C -0.046656 12 C -0.046657 13 S 1.143274 14 O -0.567730 15 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015224600D+02 E-N=-5.697957641909D+02 KE=-3.403485704944D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.000 77.915 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 11 minutes 0.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 12 18:13:22 2018.