Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10027438/Gau-14001.inp" -scrdir="/home/scan-user-1/run/10027438/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14002. 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 3-Mar-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3767679.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=400,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=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=400,44=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=400,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85283 0.72399 0.44645 C -1.80165 1.41358 -0.05878 C -0.65605 0.72993 -0.64526 C -0.65605 -0.72992 -0.64526 C -1.80164 -1.41358 -0.05879 C -2.85283 -0.724 0.44645 H -3.71958 1.23182 0.86827 H -1.78391 2.50333 -0.05893 H -1.7839 -2.50333 -0.05895 H -3.71958 -1.23183 0.86827 O 3.12575 0. -0.18046 S 1.81078 0. 0.37047 O 1.42182 -0.00001 1.74025 C 0.48516 -1.4132 -0.99084 H 0.60156 -2.46557 -0.75837 H 1.17755 -1.09226 -1.76334 C 0.48516 1.41322 -0.99083 H 1.17755 1.09228 -1.76333 H 0.60155 2.46558 -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 = 400 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 -2.852834 0.723989 0.446450 2 6 0 -1.801647 1.413579 -0.058777 3 6 0 -0.656047 0.729926 -0.645260 4 6 0 -0.656045 -0.729920 -0.645264 5 6 0 -1.801643 -1.413580 -0.058785 6 6 0 -2.852832 -0.723996 0.446446 7 1 0 -3.719584 1.231821 0.868273 8 1 0 -1.783908 2.503326 -0.058932 9 1 0 -1.783900 -2.503327 -0.058946 10 1 0 -3.719580 -1.231833 0.868266 11 8 0 3.125750 0.000001 -0.180455 12 16 0 1.810784 0.000000 0.370473 13 8 0 1.421824 -0.000010 1.740251 14 6 0 0.485162 -1.413203 -0.990844 15 1 0 0.601560 -2.465568 -0.758368 16 1 0 1.177547 -1.092257 -1.763343 17 6 0 0.485159 1.413215 -0.990833 18 1 0 1.177546 1.092275 -1.763332 19 1 0 0.601554 2.465578 -0.758350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827159 2.500192 1.457307 0.000000 6 C 1.447985 2.435050 2.851592 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136365 1.089891 2.181925 3.474153 3.916946 9 H 3.437094 3.916946 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453684 2.137975 11 O 6.054803 5.127597 3.879539 3.879537 5.127594 12 S 4.720092 3.902835 2.765820 2.765818 3.902832 13 O 4.524466 3.952910 3.246693 3.246689 3.952904 14 C 4.216114 3.753524 2.452507 1.374283 2.469456 15 H 4.853627 4.616559 3.435921 2.146354 2.715047 16 H 4.942257 4.249748 2.816474 2.177946 3.447367 17 C 3.699056 2.469455 1.374284 2.452507 3.753525 18 H 4.611153 3.447366 2.177945 2.816474 4.249748 19 H 4.051848 2.715047 2.146354 3.435921 4.616559 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494649 0.000000 9 H 2.136365 4.307893 5.006653 0.000000 10 H 1.089533 2.463654 4.307892 2.494650 0.000000 11 O 6.054801 7.033904 5.512363 5.512357 7.033902 12 S 4.720091 5.687720 4.401459 4.401454 5.687718 13 O 4.524464 5.358342 4.447524 4.447513 5.358338 14 C 3.699056 5.303994 4.621292 2.684296 4.600983 15 H 4.051848 5.915144 5.556040 2.486169 4.779152 16 H 4.611154 6.025665 4.960186 3.696790 5.561178 17 C 4.216115 4.600983 2.684296 4.621292 5.303995 18 H 4.942257 5.561178 3.696790 4.960186 6.025664 19 H 4.853627 4.779152 2.486170 5.556039 5.915144 11 12 13 14 15 11 O 0.000000 12 S 1.425713 0.000000 13 O 2.567582 1.423932 0.000000 14 C 3.102673 2.368037 3.214550 0.000000 15 H 3.575549 2.969096 3.604845 1.084004 0.000000 16 H 2.737528 2.479352 3.678022 1.085890 1.796585 17 C 3.102677 2.368040 3.214555 2.826418 3.887486 18 H 2.737528 2.479350 3.678023 2.711744 3.741652 19 H 3.575556 2.969100 3.604854 3.887485 4.931146 16 17 18 19 16 H 0.000000 17 C 2.711745 0.000000 18 H 2.184532 1.085890 0.000000 19 H 3.741653 1.084004 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): 2.0052770 0.7011201 0.6546367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116621830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173699757E-02 A.U. after 19 cycles NFock= 18 Conv=0.86D-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=9.64D-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=3.76D-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. ********************************************************************** 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 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 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 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948790 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125511 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 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 O 0.000000 0.000000 0.000000 0.000000 6.672864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.659640 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643899 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412625 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051210 5 C -0.172171 6 C -0.125511 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 O -0.672864 12 S 1.340360 13 O -0.643899 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 C -0.412625 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 0.051209 4 C 0.051210 5 C -0.016685 6 C 0.024715 11 O -0.672864 12 S 1.340360 13 O -0.643899 14 C -0.071039 17 C -0.071038 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051210 5 C -0.172171 6 C -0.125511 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 O -0.672864 12 S 1.340360 13 O -0.643899 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 C -0.412625 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 0.051209 4 C 0.051210 5 C -0.016685 6 C 0.024715 11 O -0.672864 12 S 1.340360 13 O -0.643899 14 C -0.071039 17 C -0.071038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116621830D+02 E-N=-6.035222450020D+02 KE=-3.434125102016D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 -27.283 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 0.000000977 0.000002035 -0.000000346 2 6 -0.000002224 0.000000665 0.000002185 3 6 0.000006226 0.000005621 -0.000002547 4 6 0.000005838 -0.000005324 -0.000002883 5 6 -0.000002013 -0.000000639 0.000002200 6 6 0.000001173 -0.000001973 -0.000000439 7 1 -0.000000165 0.000000140 0.000000007 8 1 -0.000000018 0.000000159 -0.000000125 9 1 -0.000000063 -0.000000116 -0.000000128 10 1 -0.000000353 -0.000000204 0.000000092 11 8 0.000001284 0.000000044 -0.000000345 12 16 0.000005441 -0.000000086 0.000006528 13 8 0.000000105 0.000000047 0.000000670 14 6 -0.000009275 -0.000000767 -0.000004833 15 1 0.000000568 0.000000467 0.000000564 16 1 0.000000776 0.000000197 0.000001876 17 6 -0.000009822 0.000000087 -0.000004814 18 1 0.000000966 -0.000000187 0.000001668 19 1 0.000000579 -0.000000167 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009822 RMS 0.000002937 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 -2.896775 0.722803 0.426036 2 6 0 -1.843980 1.412900 -0.080257 3 6 0 -0.701731 0.727128 -0.663481 4 6 0 -0.701729 -0.727122 -0.663485 5 6 0 -1.843976 -1.412901 -0.080265 6 6 0 -2.896773 -0.722810 0.426032 7 1 0 -3.762678 1.232228 0.847602 8 1 0 -1.826518 2.502515 -0.080262 9 1 0 -1.826510 -2.502516 -0.080276 10 1 0 -3.762674 -1.232240 0.847595 11 8 0 3.080202 0.000001 -0.198872 12 16 0 1.758994 0.000000 0.341453 13 8 0 1.379331 -0.000010 1.716063 14 6 0 0.453933 -1.404513 -0.998337 15 1 0 0.572225 -2.455234 -0.758574 16 1 0 1.125755 -1.095223 -1.794442 17 6 0 0.453930 1.404525 -0.998326 18 1 0 1.125754 1.095241 -1.794432 19 1 0 0.572220 2.455244 -0.758556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356813 0.000000 3 C 2.450568 1.454362 0.000000 4 C 2.847379 2.494912 1.454249 0.000000 5 C 2.434329 2.825802 2.494913 1.454362 0.000000 6 C 1.445614 2.434330 2.847379 2.450568 1.356813 7 H 1.089505 2.138918 3.450783 3.935969 3.396920 8 H 2.137560 1.089755 2.181122 3.469273 3.915455 9 H 3.435768 3.915455 3.469273 2.181122 1.089755 10 H 2.179378 3.396920 3.935969 3.450782 2.138917 11 O 6.052867 5.124248 3.879122 3.879120 5.124245 12 S 4.712301 3.893013 2.755680 2.755678 3.893010 13 O 4.524568 3.951306 3.243730 3.243725 3.951299 14 C 4.216818 3.749813 2.447770 1.380775 2.474533 15 H 4.851514 4.610925 3.429203 2.149040 2.717461 16 H 4.941305 4.248346 2.817755 2.180427 3.443636 17 C 3.704157 2.474533 1.380775 2.447771 3.749814 18 H 4.609764 3.443635 2.180426 2.817754 4.248346 19 H 4.054446 2.717460 2.149041 3.429203 4.610925 6 7 8 9 10 6 C 0.000000 7 H 2.179378 0.000000 8 H 3.435768 2.494650 0.000000 9 H 2.137560 4.307902 5.005031 0.000000 10 H 1.089504 2.464468 4.307901 2.494650 0.000000 11 O 6.052866 7.031252 5.509314 5.509308 7.031249 12 S 4.712300 5.680091 4.392758 4.392753 5.680089 13 O 4.524565 5.358442 4.445997 4.445986 5.358437 14 C 3.704157 5.304687 4.616079 2.692372 4.606183 15 H 4.054446 5.913423 5.549176 2.493242 4.781930 16 H 4.609765 6.024468 4.959642 3.692521 5.558406 17 C 4.216819 4.606184 2.692372 4.616080 5.304688 18 H 4.941305 5.558407 3.692520 4.959642 6.024468 19 H 4.851514 4.781930 2.493243 5.549176 5.913422 11 12 13 14 15 11 O 0.000000 12 S 1.427425 0.000000 13 O 2.561238 1.426078 0.000000 14 C 3.083681 2.338991 3.193268 0.000000 15 H 3.554067 2.940519 3.578181 1.084202 0.000000 16 H 2.750495 2.482449 3.686115 1.086641 1.796955 17 C 3.083685 2.338993 3.193274 2.809038 3.869007 18 H 2.750496 2.482448 3.686116 2.708114 3.739689 19 H 3.554074 2.940523 3.578190 3.869007 4.910478 16 17 18 19 16 H 0.000000 17 C 2.708116 0.000000 18 H 2.190465 1.086641 0.000000 19 H 3.739690 1.084201 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): 2.0207329 0.7029738 0.6560897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025738797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.037861 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370025305807E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230090 -0.000525241 -0.000003199 2 6 0.000520838 -0.000138765 -0.000490894 3 6 -0.001041589 -0.000966656 0.000635827 4 6 -0.001041982 0.000966945 0.000635493 5 6 0.000521045 0.000138797 -0.000490879 6 6 -0.000229901 0.000525300 -0.000003290 7 1 0.000014803 0.000004778 -0.000004478 8 1 0.000018211 -0.000016485 -0.000015662 9 1 0.000018165 0.000016527 -0.000015665 10 1 0.000014618 -0.000004841 -0.000004392 11 8 -0.000665414 0.000000056 0.000506765 12 16 -0.005022339 -0.000000101 -0.005388043 13 8 0.000315767 0.000000074 -0.001237910 14 6 0.003544852 0.002003116 0.002769249 15 1 0.000221895 0.000203176 0.000295001 16 1 -0.000362641 -0.000211995 -0.000126036 17 6 0.003544310 -0.002003810 0.002769249 18 1 -0.000362456 0.000212009 -0.000126241 19 1 0.000221907 -0.000202883 0.000295104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388043 RMS 0.001404197 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055060257 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897388 0.721187 0.425867 2 6 0 -1.842514 1.412146 -0.081961 3 6 0 -0.704695 0.723813 -0.661233 4 6 0 -0.704694 -0.723806 -0.661237 5 6 0 -1.842510 -1.412147 -0.081969 6 6 0 -2.897386 -0.721194 0.425863 7 1 0 -3.762020 1.232675 0.847429 8 1 0 -1.825540 2.501595 -0.081213 9 1 0 -1.825533 -2.501596 -0.081227 10 1 0 -3.762016 -1.232687 0.847422 11 8 0 3.078200 0.000001 -0.197268 12 16 0 1.751049 0.000000 0.332926 13 8 0 1.380360 -0.000010 1.712308 14 6 0 0.467048 -1.395678 -0.986129 15 1 0 0.584121 -2.445663 -0.741899 16 1 0 1.114950 -1.100656 -1.807485 17 6 0 0.467045 1.395690 -0.986119 18 1 0 1.114949 1.100674 -1.807475 19 1 0 0.584115 2.445673 -0.741880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447385 1.450514 0.000000 4 C 2.842132 2.488471 1.447619 0.000000 5 C 2.433471 2.824293 2.488471 1.450514 0.000000 6 C 1.442381 2.433471 2.842132 2.447385 1.359439 7 H 1.089460 2.140205 3.447062 3.930794 3.397556 8 H 2.139122 1.089582 2.180190 3.463516 3.913779 9 H 3.433999 3.913779 3.463516 2.180190 1.089582 10 H 2.177824 3.397556 3.930794 3.447062 2.140205 11 O 6.051121 5.120632 3.879364 3.879362 5.120629 12 S 4.704967 3.883295 2.746440 2.746439 3.883292 13 O 4.524841 3.949747 3.241152 3.241149 3.949740 14 C 4.218328 3.746395 2.443519 1.389225 2.480289 15 H 4.849075 4.605080 3.422445 2.152287 2.718860 16 H 4.940226 4.247140 2.820229 2.183347 3.438168 17 C 3.710535 2.480289 1.389225 2.443519 3.746395 18 H 4.607676 3.438169 2.183347 2.820229 4.247141 19 H 4.056889 2.718860 2.152287 3.422445 4.605080 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 2.465362 4.307803 2.494492 0.000000 11 O 6.051119 7.028477 5.506189 5.506183 7.028475 12 S 4.704966 5.672577 4.384231 4.384226 5.672575 13 O 4.524838 5.358321 4.444383 4.444373 5.358316 14 C 3.710535 5.306147 4.611245 2.701450 4.612317 15 H 4.056890 5.911436 5.542413 2.499209 4.783948 16 H 4.607676 6.023109 4.960112 3.686331 5.554347 17 C 4.218328 4.612316 2.701450 4.611245 5.306147 18 H 4.940227 5.554347 3.686332 4.960113 6.023110 19 H 4.849074 4.783948 2.499210 5.542412 5.911436 11 12 13 14 15 11 O 0.000000 12 S 1.429138 0.000000 13 O 2.555218 1.428323 0.000000 14 C 3.064040 2.310082 3.172317 0.000000 15 H 3.535297 2.915173 3.555045 1.084353 0.000000 16 H 2.767417 2.489462 3.697406 1.086941 1.796190 17 C 3.064044 2.310085 3.172322 2.791368 3.850888 18 H 2.767418 2.489462 3.697407 2.706688 3.740821 19 H 3.535304 2.915177 3.555054 3.850888 4.891335 16 17 18 19 16 H 0.000000 17 C 2.706689 0.000000 18 H 2.201330 1.086941 0.000000 19 H 3.740821 1.084353 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): 2.0360046 0.7046811 0.6575013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2769856380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263647954330E-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 -0.000484356 -0.001129282 -0.000036308 2 6 0.001056882 -0.000385308 -0.001119535 3 6 -0.002107734 -0.001975743 0.001447410 4 6 -0.002107754 0.001975736 0.001447369 5 6 0.001056880 0.000385331 -0.001119574 6 6 -0.000484341 0.001129293 -0.000036301 7 1 0.000035979 0.000017574 -0.000004049 8 1 0.000045926 -0.000042677 -0.000039183 9 1 0.000045924 0.000042677 -0.000039186 10 1 0.000035981 -0.000017573 -0.000004048 11 8 -0.001569402 0.000000059 0.001176668 12 16 -0.011912200 -0.000000090 -0.012763440 13 8 0.000748989 0.000000091 -0.002867115 14 6 0.007996533 0.004961483 0.006700422 15 1 0.000536491 0.000453488 0.000725872 16 1 -0.000713404 -0.000392509 -0.000447622 17 6 0.007996517 -0.004961562 0.006700366 18 1 -0.000713411 0.000392510 -0.000447617 19 1 0.000536498 -0.000453500 0.000725871 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763440 RMS 0.003290261 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 = 0.025491239 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 -2.898149 0.719309 0.425760 2 6 0 -1.840869 1.411414 -0.083864 3 6 0 -0.708099 0.720452 -0.658740 4 6 0 -0.708097 -0.720446 -0.658745 5 6 0 -1.840864 -1.411415 -0.083872 6 6 0 -2.898146 -0.719316 0.425756 7 1 0 -3.761264 1.233141 0.847435 8 1 0 -1.824594 2.500686 -0.081995 9 1 0 -1.824586 -2.500686 -0.082009 10 1 0 -3.761260 -1.233152 0.847429 11 8 0 3.076159 0.000001 -0.195758 12 16 0 1.743284 0.000000 0.324601 13 8 0 1.381318 -0.000010 1.708627 14 6 0 0.480590 -1.386914 -0.974164 15 1 0 0.595015 -2.436630 -0.726806 16 1 0 1.102869 -1.107437 -1.820757 17 6 0 0.480587 1.386926 -0.974154 18 1 0 1.102868 1.107455 -1.820747 19 1 0 0.595009 2.436640 -0.726788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362559 0.000000 3 C 2.443862 1.446056 0.000000 4 C 2.836437 2.481630 1.440899 0.000000 5 C 2.432603 2.822828 2.481630 1.446056 0.000000 6 C 1.438625 2.432603 2.836437 2.443862 1.362559 7 H 1.089404 2.141733 3.442852 3.925164 3.398373 8 H 2.140943 1.089395 2.179089 3.457585 3.912135 9 H 3.432016 3.912135 3.457586 2.179089 1.089395 10 H 2.175976 3.398373 3.925164 3.442852 2.141733 11 O 6.049466 5.116812 3.879950 3.879948 5.116809 12 S 4.697928 3.873639 2.737752 2.737751 3.873636 13 O 4.525152 3.948117 3.238696 3.238693 3.948110 14 C 4.220407 3.743320 2.439973 1.398801 2.486437 15 H 4.846705 4.599386 3.416125 2.155927 2.719916 16 H 4.938824 4.245821 2.823308 2.186237 3.431434 17 C 3.717704 2.486437 1.398801 2.439973 3.743320 18 H 4.604952 3.431434 2.186237 2.823308 4.245822 19 H 4.059525 2.719915 2.155927 3.416125 4.599385 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140943 4.307674 5.001372 0.000000 10 H 1.089404 2.466293 4.307674 2.494234 0.000000 11 O 6.049465 7.025614 5.503067 5.503061 7.025611 12 S 4.697927 5.665160 4.375900 4.375895 5.665158 13 O 4.525149 5.358028 4.442710 4.442700 5.358023 14 C 3.717704 5.308129 4.606872 2.711137 4.618997 15 H 4.059525 5.909537 5.536007 2.504863 4.785782 16 H 4.604952 6.021407 4.961036 3.678911 5.549304 17 C 4.220407 4.618997 2.711137 4.606872 5.308129 18 H 4.938824 5.549304 3.678911 4.961037 6.021408 19 H 4.846705 4.785782 2.504863 5.536007 5.909536 11 12 13 14 15 11 O 0.000000 12 S 1.430850 0.000000 13 O 2.549347 1.430576 0.000000 14 C 3.044081 2.281385 3.151537 0.000000 15 H 3.517849 2.891564 3.533656 1.084519 0.000000 16 H 2.785842 2.497821 3.709512 1.087225 1.794826 17 C 3.044085 2.281388 3.151542 2.773840 3.833256 18 H 2.785843 2.497821 3.709514 2.706624 3.743683 19 H 3.517855 2.891568 3.533665 3.833256 4.873270 16 17 18 19 16 H 0.000000 17 C 2.706625 0.000000 18 H 2.214892 1.087225 0.000000 19 H 3.743684 1.084519 1.794826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511255 0.7063147 0.6588664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413448364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610564413819E-03 A.U. after 15 cycles NFock= 14 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=1.44D-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 -0.000842741 -0.001954666 -0.000063514 2 6 0.001728334 -0.000671227 -0.001963946 3 6 -0.003433833 -0.003028486 0.002538215 4 6 -0.003433846 0.003028452 0.002538201 5 6 0.001728322 0.000671253 -0.001963984 6 6 -0.000842736 0.001954674 -0.000063503 7 1 0.000066515 0.000036103 0.000006923 8 1 0.000077709 -0.000073182 -0.000057476 9 1 0.000077707 0.000073183 -0.000057481 10 1 0.000066518 -0.000036102 0.000006925 11 8 -0.002719494 0.000000066 0.001877746 12 16 -0.019849036 -0.000000081 -0.021292646 13 8 0.001179233 0.000000114 -0.004803753 14 6 0.013392840 0.008526210 0.011342252 15 1 0.000859458 0.000735490 0.001165319 16 1 -0.001153627 -0.000664480 -0.000858382 17 6 0.013392841 -0.008526295 0.011342170 18 1 -0.001153631 0.000664478 -0.000858385 19 1 0.000859468 -0.000735504 0.001165320 ------------------------------------------------------------------- Cartesian Forces: Max 0.021292646 RMS 0.005513900 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010991289 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899015 0.717268 0.425681 2 6 0 -1.839123 1.410717 -0.085918 3 6 0 -0.711634 0.717346 -0.656046 4 6 0 -0.711632 -0.717339 -0.656051 5 6 0 -1.839119 -1.410718 -0.085926 6 6 0 -2.899013 -0.717275 0.425677 7 1 0 -3.760426 1.233638 0.847589 8 1 0 -1.823690 2.499811 -0.082642 9 1 0 -1.823683 -2.499812 -0.082656 10 1 0 -3.760422 -1.233649 0.847583 11 8 0 3.074022 0.000001 -0.194349 12 16 0 1.735629 0.000000 0.316380 13 8 0 1.382190 -0.000009 1.704902 14 6 0 0.494349 -1.378111 -0.962303 15 1 0 0.605347 -2.427884 -0.712698 16 1 0 1.090059 -1.115161 -1.833480 17 6 0 0.494346 1.378123 -0.962292 18 1 0 1.090058 1.115179 -1.833471 19 1 0 0.605342 2.427894 -0.712680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440240 1.441195 0.000000 4 C 2.830705 2.474856 1.434685 0.000000 5 C 2.431758 2.821434 2.474856 1.441194 0.000000 6 C 1.434544 2.431758 2.830705 2.440240 1.366008 7 H 1.089345 2.143408 3.438402 3.919489 3.399336 8 H 2.142936 1.089208 2.177762 3.451888 3.910560 9 H 3.429920 3.910560 3.451888 2.177762 1.089208 10 H 2.173960 3.399336 3.919489 3.438402 2.143408 11 O 6.047816 5.112814 3.880584 3.880583 5.112811 12 S 4.691092 3.864041 2.729339 2.729337 3.864038 13 O 4.525441 3.946396 3.236166 3.236163 3.946390 14 C 4.222800 3.740415 2.437032 1.408829 2.492824 15 H 4.844425 4.593816 3.410296 2.159539 2.720824 16 H 4.937036 4.244307 2.826752 2.188765 3.423651 17 C 3.725332 2.492824 1.408829 2.437032 3.740415 18 H 4.601609 3.423651 2.188766 2.826753 4.244307 19 H 4.062342 2.720824 2.159539 3.410296 4.593816 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429920 2.493886 0.000000 9 H 2.142936 4.307548 4.999623 0.000000 10 H 1.089345 2.467287 4.307548 2.493887 0.000000 11 O 6.047815 7.022619 5.499919 5.499914 7.022616 12 S 4.691091 5.657796 4.367725 4.367721 5.657794 13 O 4.525438 5.357552 4.440955 4.440945 5.357548 14 C 3.725332 5.310372 4.602759 2.721261 4.625974 15 H 4.062342 5.907725 5.529862 2.510441 4.787548 16 H 4.601609 6.019319 4.962197 3.670496 5.543402 17 C 4.222800 4.625973 2.721261 4.602759 5.310372 18 H 4.937037 5.543403 3.670496 4.962197 6.019319 19 H 4.844424 4.787548 2.510441 5.529862 5.907724 11 12 13 14 15 11 O 0.000000 12 S 1.432530 0.000000 13 O 2.543511 1.432799 0.000000 14 C 3.023848 2.252775 3.130720 0.000000 15 H 3.501095 2.869000 3.513239 1.084733 0.000000 16 H 2.804718 2.506440 3.721431 1.087642 1.792859 17 C 3.023852 2.252778 3.130725 2.756234 3.815797 18 H 2.804720 2.506440 3.721433 2.707453 3.747583 19 H 3.501101 2.869004 3.513247 3.815797 4.855778 16 17 18 19 16 H 0.000000 17 C 2.707454 0.000000 18 H 2.230340 1.087642 0.000000 19 H 3.747583 1.084733 1.792859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662461 0.7079195 0.6602021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8030990596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246371477454E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-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 -0.001249857 -0.002830951 -0.000104882 2 6 0.002408624 -0.000908334 -0.002885952 3 6 -0.004654530 -0.003723428 0.003772202 4 6 -0.004654539 0.003723375 0.003772207 5 6 0.002408605 0.000908360 -0.002885995 6 6 -0.001249852 0.002830962 -0.000104868 7 1 0.000101006 0.000058309 0.000024722 8 1 0.000104439 -0.000098886 -0.000068595 9 1 0.000104436 0.000098890 -0.000068600 10 1 0.000101006 -0.000058309 0.000024725 11 8 -0.004041763 0.000000066 0.002482271 12 16 -0.027736279 -0.000000047 -0.029879371 13 8 0.001501847 0.000000131 -0.006936055 14 6 0.018854195 0.012193409 0.016053761 15 1 0.001175297 0.001011968 0.001578654 16 1 -0.001601077 -0.000976721 -0.001203264 17 6 0.018854209 -0.012193526 0.016053651 18 1 -0.001601080 0.000976717 -0.001203272 19 1 0.001175312 -0.001011983 0.001578663 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879371 RMS 0.007754017 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490208 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 = 0.97701 # 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 -2.899945 0.715171 0.425589 2 6 0 -1.837365 1.410073 -0.088069 3 6 0 -0.715014 0.714711 -0.653191 4 6 0 -0.715012 -0.714705 -0.653196 5 6 0 -1.837361 -1.410074 -0.088077 6 6 0 -2.899943 -0.715178 0.425585 7 1 0 -3.759526 1.234179 0.847850 8 1 0 -1.822848 2.498998 -0.083190 9 1 0 -1.822840 -2.498999 -0.083205 10 1 0 -3.759523 -1.234191 0.847843 11 8 0 3.071736 0.000001 -0.193031 12 16 0 1.728014 0.000000 0.308156 13 8 0 1.382966 -0.000009 1.701017 14 6 0 0.508144 -1.369169 -0.950404 15 1 0 0.615535 -2.419204 -0.699020 16 1 0 1.077021 -1.123473 -1.845025 17 6 0 0.508141 1.369181 -0.950394 18 1 0 1.077020 1.123491 -1.845015 19 1 0 0.615529 2.419213 -0.699002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369602 0.000000 3 C 2.436738 1.436164 0.000000 4 C 2.825289 2.468548 1.429415 0.000000 5 C 2.430968 2.820147 2.468548 1.436164 0.000000 6 C 1.430349 2.430968 2.825289 2.436738 1.369602 7 H 1.089290 2.145131 3.433953 3.914122 3.400404 8 H 2.145002 1.089032 2.176207 3.446751 3.909102 9 H 3.427815 3.909102 3.446751 2.176207 1.089032 10 H 2.171908 3.400404 3.914123 3.433952 2.145131 11 O 6.046084 5.108678 3.880983 3.880981 5.108675 12 S 4.684364 3.854508 2.720916 2.720915 3.854505 13 O 4.525653 3.944578 3.233364 3.233361 3.944572 14 C 4.225270 3.737543 2.434544 1.418720 2.499335 15 H 4.842278 4.588393 3.404979 2.162816 2.721818 16 H 4.934831 4.242570 2.830331 2.190646 3.415059 17 C 3.733110 2.499335 1.418720 2.434544 3.737543 18 H 4.597675 3.415060 2.190646 2.830331 4.242570 19 H 4.065344 2.721818 2.162816 3.404979 4.588392 6 7 8 9 10 6 C 0.000000 7 H 2.171908 0.000000 8 H 3.427815 2.493457 0.000000 9 H 2.145002 4.307462 4.997997 0.000000 10 H 1.089290 2.468369 4.307462 2.493457 0.000000 11 O 6.046082 7.019456 5.496726 5.496720 7.019454 12 S 4.684363 5.650449 4.359675 4.359670 5.650447 13 O 4.525650 5.356897 4.439108 4.439098 5.356893 14 C 3.733110 5.312641 4.598728 2.731673 4.633022 15 H 4.065345 5.906029 5.523918 2.516201 4.789381 16 H 4.597675 6.016833 4.963426 3.661322 5.536781 17 C 4.225270 4.633022 2.731673 4.598728 5.312640 18 H 4.934832 5.536782 3.661322 4.963426 6.016834 19 H 4.842277 4.789381 2.516202 5.523917 5.906028 11 12 13 14 15 11 O 0.000000 12 S 1.434146 0.000000 13 O 2.537589 1.434963 0.000000 14 C 3.003372 2.224114 3.109654 0.000000 15 H 3.484466 2.846851 3.493084 1.085034 0.000000 16 H 2.823148 2.514393 3.732316 1.088271 1.790312 17 C 3.003376 2.224117 3.109659 2.738350 3.798234 18 H 2.823150 2.514393 3.732318 2.708746 3.751928 19 H 3.484472 2.846855 3.493091 3.798234 4.838418 16 17 18 19 16 H 0.000000 17 C 2.708747 0.000000 18 H 2.246964 1.088271 0.000000 19 H 3.751929 1.085034 1.790312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815226 0.7095380 0.6615248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690535090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651270701849E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.001613538 -0.003529839 -0.000191096 2 6 0.002924328 -0.001034020 -0.003702899 3 6 -0.005338020 -0.003810236 0.004953724 4 6 -0.005338031 0.003810178 0.004953731 5 6 0.002924302 0.001034057 -0.003702934 6 6 -0.001613548 0.003529842 -0.000191077 7 1 0.000132616 0.000081125 0.000043217 8 1 0.000119188 -0.000112746 -0.000074217 9 1 0.000119183 0.000112745 -0.000074223 10 1 0.000132620 -0.000081123 0.000043216 11 8 -0.005418822 0.000000080 0.002905852 12 16 -0.034577362 -0.000000048 -0.037523962 13 8 0.001650962 0.000000159 -0.009112577 14 6 0.023428633 0.015506822 0.020254573 15 1 0.001470585 0.001259623 0.001947038 16 1 -0.001951175 -0.001255498 -0.001364924 17 6 0.023428664 -0.015506976 0.020254444 18 1 -0.001951185 0.001255502 -0.001364926 19 1 0.001470601 -0.001259648 0.001947039 ------------------------------------------------------------------- Cartesian Forces: Max 0.037523962 RMS 0.009704487 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 = 0.005919624 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 = 1.22129 # 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 -2.900901 0.713107 0.425452 2 6 0 -1.835669 1.409503 -0.090263 3 6 0 -0.718032 0.712635 -0.650199 4 6 0 -0.718030 -0.712629 -0.650204 5 6 0 -1.835665 -1.409504 -0.090272 6 6 0 -2.900899 -0.713114 0.425448 7 1 0 -3.758589 1.234768 0.848175 8 1 0 -1.822089 2.498272 -0.083678 9 1 0 -1.822081 -2.498272 -0.083692 10 1 0 -3.758585 -1.234780 0.848168 11 8 0 3.069264 0.000001 -0.191796 12 16 0 1.720395 0.000000 0.299855 13 8 0 1.383639 -0.000009 1.696885 14 6 0 0.521835 -1.360038 -0.938378 15 1 0 0.625877 -2.410442 -0.685363 16 1 0 1.064206 -1.132069 -1.854926 17 6 0 0.521832 1.360049 -0.938367 18 1 0 1.064205 1.132087 -1.854916 19 1 0 0.625872 2.410451 -0.685344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373189 0.000000 3 C 2.433504 1.431176 0.000000 4 C 2.820405 2.462944 1.425264 0.000000 5 C 2.430263 2.819007 2.462944 1.431176 0.000000 6 C 1.426222 2.430263 2.820405 2.433504 1.373189 7 H 1.089245 2.146817 3.429685 3.909283 3.401543 8 H 2.147058 1.088873 2.174486 3.442351 3.907804 9 H 3.425790 3.907804 3.442351 2.174486 1.088873 10 H 2.169926 3.401543 3.909283 3.429685 2.146817 11 O 6.044203 5.104446 3.880927 3.880925 5.104443 12 S 4.677679 3.845060 2.712265 2.712263 3.845057 13 O 4.525744 3.942660 3.230122 3.230119 3.942654 14 C 4.227657 3.734632 2.432342 1.428092 2.505900 15 H 4.840313 4.583157 3.400138 2.165616 2.723086 16 H 4.932227 4.240624 2.833843 2.191723 3.405910 17 C 3.740806 2.505900 1.428092 2.432342 3.734632 18 H 4.593221 3.405910 2.191723 2.833844 4.240625 19 H 4.068534 2.723086 2.165616 3.400137 4.583157 6 7 8 9 10 6 C 0.000000 7 H 2.169926 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147058 4.307439 4.996544 0.000000 10 H 1.089245 2.469548 4.307439 2.492955 0.000000 11 O 6.044202 7.016108 5.493485 5.493480 7.016106 12 S 4.677677 5.643100 4.351742 4.351737 5.643098 13 O 4.525742 5.356071 4.437173 4.437163 5.356067 14 C 3.740807 5.314774 4.594676 2.742263 4.639982 15 H 4.068534 5.904476 5.518155 2.522345 4.791389 16 H 4.593221 6.013985 4.964614 3.651635 5.529609 17 C 4.227657 4.639982 2.742263 4.594676 5.314773 18 H 4.932228 5.529610 3.651635 4.964614 6.013986 19 H 4.840313 4.791389 2.522345 5.518154 5.904475 11 12 13 14 15 11 O 0.000000 12 S 1.435677 0.000000 13 O 2.531492 1.437045 0.000000 14 C 2.982698 2.195330 3.088203 0.000000 15 H 3.467562 2.824686 3.472678 1.085444 0.000000 16 H 2.840395 2.520961 3.741518 1.089127 1.787246 17 C 2.982702 2.195333 3.088208 2.720088 3.780402 18 H 2.840396 2.520962 3.741520 2.710147 3.756261 19 H 3.467568 2.824690 3.472686 3.780402 4.820893 16 17 18 19 16 H 0.000000 17 C 2.710148 0.000000 18 H 2.264156 1.089127 0.000000 19 H 3.756262 1.085444 1.787246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970743 0.7112006 0.6628462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441214419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113504665370E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.001875317 -0.003932393 -0.000336916 2 6 0.003193718 -0.001030061 -0.004306107 3 6 -0.005337244 -0.003364323 0.005966931 4 6 -0.005337253 0.003364257 0.005966940 5 6 0.003193690 0.001030101 -0.004306140 6 6 -0.001875331 0.003932395 -0.000336895 7 1 0.000156600 0.000101698 0.000057231 8 1 0.000120068 -0.000113038 -0.000077602 9 1 0.000120063 0.000113037 -0.000077608 10 1 0.000156602 -0.000101696 0.000057230 11 8 -0.006741462 0.000000088 0.003124246 12 16 -0.039881182 -0.000000034 -0.043710242 13 8 0.001614124 0.000000183 -0.011201811 14 6 0.026660302 0.018194653 0.023647405 15 1 0.001733160 0.001465390 0.002262626 16 1 -0.002147028 -0.001456998 -0.001319590 17 6 0.026660353 -0.018194844 0.023647269 18 1 -0.002147040 0.001457003 -0.001319594 19 1 0.001733178 -0.001465417 0.002262627 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710242 RMS 0.011217679 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 = 0.004699594 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901856 0.711140 0.425244 2 6 0 -1.834077 1.409023 -0.092464 3 6 0 -0.720573 0.711102 -0.647077 4 6 0 -0.720571 -0.711096 -0.647082 5 6 0 -1.834073 -1.409024 -0.092473 6 6 0 -2.901854 -0.711147 0.425240 7 1 0 -3.757637 1.235402 0.848526 8 1 0 -1.821435 2.497652 -0.084135 9 1 0 -1.821428 -2.497653 -0.084150 10 1 0 -3.757633 -1.235414 0.848520 11 8 0 3.066590 0.000001 -0.190648 12 16 0 1.712755 0.000000 0.291439 13 8 0 1.384197 -0.000009 1.692452 14 6 0 0.535325 -1.350723 -0.926177 15 1 0 0.636538 -2.401530 -0.671470 16 1 0 1.051986 -1.140723 -1.862905 17 6 0 0.535322 1.350734 -0.926167 18 1 0 1.051985 1.140742 -1.862895 19 1 0 0.636533 2.401539 -0.671451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376668 0.000000 3 C 2.430611 1.426387 0.000000 4 C 2.816140 2.458129 1.422198 0.000000 5 C 2.429668 2.818047 2.458130 1.426387 0.000000 6 C 1.422286 2.429668 2.816140 2.430611 1.376668 7 H 1.089210 2.148416 3.425709 3.905057 3.402729 8 H 2.149047 1.088734 2.172686 3.438731 3.906705 9 H 3.423910 3.906705 3.438732 2.172686 1.088734 10 H 2.168084 3.402729 3.905057 3.425709 2.148416 11 O 6.042135 5.100149 3.880283 3.880281 5.100146 12 S 4.671002 3.835720 2.703251 2.703249 3.835717 13 O 4.525682 3.940632 3.226318 3.226315 3.940626 14 C 4.229874 3.731668 2.430288 1.436765 2.512471 15 H 4.838567 4.578154 3.395706 2.167927 2.724743 16 H 4.929289 4.238517 2.837157 2.191977 3.396433 17 C 3.748278 2.512471 1.436764 2.430288 3.731667 18 H 4.588355 3.396433 2.191978 2.837157 4.238518 19 H 4.071902 2.724743 2.167927 3.395706 4.578154 6 7 8 9 10 6 C 0.000000 7 H 2.168084 0.000000 8 H 3.423910 2.492391 0.000000 9 H 2.149047 4.307492 4.995305 0.000000 10 H 1.089210 2.470815 4.307492 2.492391 0.000000 11 O 6.042133 7.012572 5.490209 5.490203 7.012570 12 S 4.671001 5.635757 4.343941 4.343936 5.635755 13 O 4.525679 5.355082 4.435161 4.435151 5.355078 14 C 3.748278 5.316685 4.590571 2.752951 4.646755 15 H 4.071902 5.903087 5.512583 2.528988 4.793635 16 H 4.588355 6.010849 4.965717 3.641667 5.522068 17 C 4.229874 4.646755 2.752951 4.590571 5.316685 18 H 4.929290 5.522068 3.641667 4.965718 6.010850 19 H 4.838566 4.793635 2.528989 5.512583 5.903086 11 12 13 14 15 11 O 0.000000 12 S 1.437107 0.000000 13 O 2.525176 1.439023 0.000000 14 C 2.961885 2.166422 3.066306 0.000000 15 H 3.450173 2.802281 3.451727 1.085962 0.000000 16 H 2.855927 2.525680 3.748620 1.090182 1.783745 17 C 2.961889 2.166425 3.066311 2.701457 3.762260 18 H 2.855929 2.525681 3.748622 2.711416 3.760290 19 H 3.450178 2.802285 3.451735 3.762260 4.803068 16 17 18 19 16 H 0.000000 17 C 2.711417 0.000000 18 H 2.281465 1.090182 0.000000 19 H 3.760290 1.085962 1.783745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129694 0.7129251 0.6641720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311096748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167584096167E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-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 -0.002022317 -0.004040541 -0.000539472 2 6 0.003234534 -0.000913275 -0.004675554 3 6 -0.004760356 -0.002625970 0.006790187 4 6 -0.004760361 0.002625896 0.006790194 5 6 0.003234502 0.000913312 -0.004675585 6 6 -0.002022331 0.004040546 -0.000539451 7 1 0.000171436 0.000118005 0.000063800 8 1 0.000109152 -0.000101949 -0.000081720 9 1 0.000109146 0.000101950 -0.000081726 10 1 0.000171437 -0.000118005 0.000063800 11 8 -0.007932490 0.000000092 0.003146469 12 16 -0.043584092 -0.000000004 -0.048331677 13 8 0.001409310 0.000000199 -0.013112981 14 6 0.028552254 0.020153657 0.026177792 15 1 0.001953161 0.001622430 0.002524126 16 1 -0.002184242 -0.001573353 -0.001109990 17 6 0.028552328 -0.020153886 0.026177654 18 1 -0.002184254 0.001573355 -0.001109997 19 1 0.001953182 -0.001622460 0.002524131 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331677 RMS 0.012281385 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 = 0.003792281 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 = 1.70984 # 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 -2.902794 0.709307 0.424946 2 6 0 -1.832611 1.408646 -0.094645 3 6 0 -0.722585 0.710044 -0.643820 4 6 0 -0.722583 -0.710038 -0.643825 5 6 0 -1.832607 -1.408647 -0.094653 6 6 0 -2.902791 -0.709313 0.424942 7 1 0 -3.756690 1.236069 0.848868 8 1 0 -1.820902 2.497152 -0.084595 9 1 0 -1.820894 -2.497153 -0.084609 10 1 0 -3.756686 -1.236081 0.848862 11 8 0 3.063706 0.000002 -0.189595 12 16 0 1.705093 0.000000 0.282894 13 8 0 1.384624 -0.000009 1.687684 14 6 0 0.548551 -1.341266 -0.913788 15 1 0 0.647586 -2.392457 -0.657185 16 1 0 1.040653 -1.149288 -1.868840 17 6 0 0.548548 1.341277 -0.913778 18 1 0 1.040652 1.149307 -1.868830 19 1 0 0.647581 2.392465 -0.657167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379979 0.000000 3 C 2.428080 1.421899 0.000000 4 C 2.812495 2.454096 1.420083 0.000000 5 C 2.429199 2.817293 2.454096 1.421899 0.000000 6 C 1.418620 2.429199 2.812495 2.428080 1.379979 7 H 1.089187 2.149902 3.422078 3.901445 3.403947 8 H 2.150933 1.088615 2.170896 3.435857 3.905829 9 H 3.422212 3.905829 3.435857 2.170895 1.088615 10 H 2.166419 3.403947 3.901445 3.422078 2.149902 11 O 6.039859 5.095803 3.878979 3.878977 5.095800 12 S 4.664324 3.826509 2.693805 2.693803 3.826506 13 O 4.525437 3.938477 3.221865 3.221862 3.938471 14 C 4.231883 3.728665 2.428280 1.444683 2.519014 15 H 4.837059 4.573424 3.391616 2.169809 2.726844 16 H 4.926114 4.236324 2.840211 2.191484 3.386832 17 C 3.755439 2.519014 1.444683 2.428279 3.728665 18 H 4.583205 3.386832 2.191484 2.840211 4.236325 19 H 4.075432 2.726845 2.169809 3.391616 4.573424 6 7 8 9 10 6 C 0.000000 7 H 2.166419 0.000000 8 H 3.422212 2.491778 0.000000 9 H 2.150933 4.307625 4.994304 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 O 6.039857 7.008856 5.486910 5.486904 7.008854 12 S 4.664323 5.628434 4.336295 4.336291 5.628432 13 O 4.525435 5.353934 4.433078 4.433068 5.353929 14 C 3.755439 5.318337 4.586428 2.763672 4.653285 15 H 4.075433 5.901868 5.507228 2.536178 4.796144 16 H 4.583205 6.007526 4.966744 3.631621 5.514335 17 C 4.231883 4.653285 2.763672 4.586427 5.318337 18 H 4.926114 5.514336 3.631621 4.966745 6.007526 19 H 4.837058 4.796144 2.536179 5.507227 5.901867 11 12 13 14 15 11 O 0.000000 12 S 1.438428 0.000000 13 O 2.518630 1.440880 0.000000 14 C 2.940996 2.137436 3.043952 0.000000 15 H 3.432220 2.779554 3.430079 1.086579 0.000000 16 H 2.869403 2.528301 3.753401 1.091396 1.779909 17 C 2.941000 2.137439 3.043957 2.682543 3.743850 18 H 2.869404 2.528301 3.753404 2.712420 3.763864 19 H 3.432225 2.779557 3.430086 3.743850 4.784922 16 17 18 19 16 H 0.000000 17 C 2.712420 0.000000 18 H 2.298594 1.091396 0.000000 19 H 3.763864 1.086579 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292398 0.7147207 0.6655041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313553986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225338730994E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=3.71D-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 -0.002066101 -0.003915234 -0.000787787 2 6 0.003109496 -0.000716118 -0.004839244 3 6 -0.003807711 -0.001820691 0.007448793 4 6 -0.003807717 0.001820611 0.007448798 5 6 0.003109460 0.000716154 -0.004839277 6 6 -0.002066117 0.003915240 -0.000787768 7 1 0.000177268 0.000129047 0.000061819 8 1 0.000090189 -0.000083050 -0.000088604 9 1 0.000090183 0.000083052 -0.000088611 10 1 0.000177268 -0.000129046 0.000061818 11 8 -0.008943214 0.000000095 0.002990106 12 16 -0.045813460 0.000000027 -0.051467198 13 8 0.001062880 0.000000211 -0.014786985 14 6 0.029308211 0.021372288 0.027902991 15 1 0.002123371 0.001728426 0.002732961 16 1 -0.002087846 -0.001617168 -0.000798818 17 6 0.029308306 -0.021372553 0.027902862 18 1 -0.002087858 0.001617168 -0.000798822 19 1 0.002123393 -0.001728459 0.002732966 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467198 RMS 0.012940245 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 = 0.003171138 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 = 1.95411 # 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 -2.903700 0.707629 0.424540 2 6 0 -1.831274 1.408380 -0.096787 3 6 0 -0.724054 0.709376 -0.640411 4 6 0 -0.724052 -0.709370 -0.640416 5 6 0 -1.831270 -1.408381 -0.096795 6 6 0 -2.903698 -0.707636 0.424536 7 1 0 -3.755764 1.236759 0.849166 8 1 0 -1.820494 2.496778 -0.085086 9 1 0 -1.820487 -2.496779 -0.085100 10 1 0 -3.755760 -1.236771 0.849160 11 8 0 3.060615 0.000002 -0.188656 12 16 0 1.697422 0.000000 0.274221 13 8 0 1.384903 -0.000009 1.682561 14 6 0 0.561471 -1.331730 -0.901205 15 1 0 0.659028 -2.383247 -0.642405 16 1 0 1.030416 -1.157681 -1.872726 17 6 0 0.561468 1.331740 -0.901195 18 1 0 1.030415 1.157700 -1.872716 19 1 0 0.659023 2.383256 -0.642386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.425898 1.417770 0.000000 4 C 2.809427 2.450783 1.418746 0.000000 5 C 2.428866 2.816761 2.450783 1.417770 0.000000 6 C 1.415264 2.428866 2.809427 2.425898 1.383087 7 H 1.089173 2.151265 3.418806 3.898403 3.405184 8 H 2.152698 1.088514 2.169187 3.433652 3.905191 9 H 3.420718 3.905191 3.433652 2.169187 1.088514 10 H 2.164947 3.405185 3.898403 3.418806 2.151265 11 O 6.037366 5.091419 3.876985 3.876983 5.091416 12 S 4.657645 3.817444 2.683898 2.683897 3.817441 13 O 4.524984 3.936170 3.216695 3.216692 3.936164 14 C 4.233674 3.725657 2.426252 1.451865 2.525502 15 H 4.835796 4.568998 3.387807 2.171355 2.729403 16 H 4.922812 4.234135 2.843003 2.190372 3.377281 17 C 3.762243 2.525502 1.451865 2.426252 3.725657 18 H 4.577904 3.377281 2.190372 2.843004 4.234136 19 H 4.079100 2.729403 2.171354 3.387807 4.568998 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420718 2.491133 0.000000 9 H 2.152698 4.307836 4.993557 0.000000 10 H 1.089173 2.473529 4.307836 2.491133 0.000000 11 O 6.037365 7.004974 5.483598 5.483593 7.004971 12 S 4.657644 5.621153 4.328826 4.328822 5.621151 13 O 4.524981 5.352625 4.430925 4.430915 5.352620 14 C 3.762244 5.319722 4.582279 2.774363 4.659536 15 H 4.079100 5.900815 5.502116 2.543909 4.798909 16 H 4.577904 6.004128 4.967738 3.621662 5.506577 17 C 4.233673 4.659536 2.774363 4.582279 5.319722 18 H 4.922813 5.506578 3.621662 4.967739 6.004129 19 H 4.835795 4.798909 2.543910 5.502116 5.900814 11 12 13 14 15 11 O 0.000000 12 S 1.439635 0.000000 13 O 2.511864 1.442598 0.000000 14 C 2.920095 2.108439 3.021154 0.000000 15 H 3.413705 2.756507 3.407666 1.087283 0.000000 16 H 2.880630 2.528736 3.755787 1.092728 1.775846 17 C 2.920099 2.108442 3.021159 2.663470 3.725268 18 H 2.880632 2.528737 3.755789 2.713117 3.766949 19 H 3.413710 2.756511 3.407673 3.725268 4.766503 16 17 18 19 16 H 0.000000 17 C 2.713117 0.000000 18 H 2.315382 1.092728 0.000000 19 H 3.766949 1.087283 1.775846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458928 0.7165923 0.6668423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2452708350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285039995103E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.002025640 -0.003628746 -0.001069479 2 6 0.002884710 -0.000473031 -0.004838765 3 6 -0.002666279 -0.001091237 0.007977262 4 6 -0.002666284 0.001091154 0.007977266 5 6 0.002884673 0.000473063 -0.004838797 6 6 -0.002025657 0.003628754 -0.001069462 7 1 0.000175238 0.000134476 0.000051080 8 1 0.000066999 -0.000059789 -0.000099399 9 1 0.000066993 0.000059790 -0.000099406 10 1 0.000175237 -0.000134475 0.000051079 11 8 -0.009744207 0.000000099 0.002672361 12 16 -0.046738383 0.000000056 -0.053242460 13 8 0.000600558 0.000000223 -0.016183852 14 6 0.029159535 0.021878743 0.028907387 15 1 0.002239403 0.001783712 0.002891648 16 1 -0.001892983 -0.001608225 -0.000442695 17 6 0.029159655 -0.021879043 0.028907274 18 1 -0.001892997 0.001608223 -0.000442698 19 1 0.002239428 -0.001783749 0.002891655 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242460 RMS 0.013247586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670686 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 = 2.19838 # 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 -2.904566 0.706116 0.424009 2 6 0 -1.830061 1.408227 -0.098882 3 6 0 -0.724990 0.709011 -0.636823 4 6 0 -0.724988 -0.709005 -0.636828 5 6 0 -1.830057 -1.408228 -0.098891 6 6 0 -2.904563 -0.706122 0.424005 7 1 0 -3.754873 1.237457 0.849384 8 1 0 -1.820213 2.496532 -0.085641 9 1 0 -1.820206 -2.496532 -0.085655 10 1 0 -3.754869 -1.237469 0.849377 11 8 0 3.057322 0.000002 -0.187852 12 16 0 1.689757 0.000000 0.265429 13 8 0 1.385012 -0.000009 1.677070 14 6 0 0.574059 -1.322192 -0.888433 15 1 0 0.670837 -2.373947 -0.627046 16 1 0 1.021414 -1.165886 -1.874632 17 6 0 0.574056 1.322202 -0.888423 18 1 0 1.021412 1.165905 -1.874622 19 1 0 0.670832 2.373956 -0.627027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385978 0.000000 3 C 2.424030 1.414025 0.000000 4 C 2.806866 2.448111 1.418017 0.000000 5 C 2.428670 2.816455 2.448111 1.414025 0.000000 6 C 1.412238 2.428670 2.806867 2.424030 1.385978 7 H 1.089169 2.152503 3.415883 3.895862 3.406433 8 H 2.154333 1.088430 2.167613 3.432025 3.904794 9 H 3.419437 3.904794 3.432025 2.167613 1.088430 10 H 2.163671 3.406433 3.895862 3.415883 2.152503 11 O 6.034656 5.086996 3.874294 3.874292 5.086993 12 S 4.650972 3.808536 2.673529 2.673528 3.808533 13 O 4.524296 3.933679 3.210751 3.210748 3.933674 14 C 4.235252 3.722683 2.424174 1.458364 2.531907 15 H 4.834770 4.564898 3.384237 2.172661 2.732404 16 H 4.919497 4.232051 2.845582 2.188794 3.367918 17 C 3.768666 2.531907 1.458364 2.424174 3.722683 18 H 4.572572 3.367918 2.188794 2.845582 4.232051 19 H 4.082870 2.732404 2.172660 3.384237 4.564897 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419437 2.490471 0.000000 9 H 2.154333 4.308121 4.993064 0.000000 10 H 1.089169 2.474925 4.308121 2.490471 0.000000 11 O 6.034655 7.000939 5.480279 5.480274 7.000937 12 S 4.650971 5.613937 4.321552 4.321547 5.613935 13 O 4.524293 5.351150 4.428694 4.428685 5.351145 14 C 3.768666 5.320851 4.578172 2.784965 4.665487 15 H 4.082871 5.899914 5.497273 2.552141 4.801903 16 H 4.572571 6.000769 4.968766 3.611905 5.498929 17 C 4.235252 4.665487 2.784965 4.578172 5.320850 18 H 4.919498 5.498930 3.611905 4.968767 6.000770 19 H 4.834770 4.801903 2.552142 5.497272 5.899913 11 12 13 14 15 11 O 0.000000 12 S 1.440728 0.000000 13 O 2.504906 1.444161 0.000000 14 C 2.899242 2.079512 2.997936 0.000000 15 H 3.394678 2.733191 3.384462 1.088062 0.000000 16 H 2.889540 2.527021 3.755804 1.094142 1.771662 17 C 2.899246 2.079515 2.997940 2.644394 3.706643 18 H 2.889542 2.527022 3.755806 2.713544 3.769602 19 H 3.394682 2.733195 3.384469 3.706643 4.747903 16 17 18 19 16 H 0.000000 17 C 2.713544 0.000000 18 H 2.331791 1.094142 0.000000 19 H 3.769603 1.088062 1.771662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629198 0.7185424 0.6681849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727047172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345233231818E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.001919479 -0.003244020 -0.001373388 2 6 0.002612742 -0.000213725 -0.004712983 3 6 -0.001475629 -0.000502707 0.008403320 4 6 -0.001475637 0.000502622 0.008403315 5 6 0.002612702 0.000213754 -0.004713012 6 6 -0.001919497 0.003244029 -0.001373371 7 1 0.000166685 0.000134460 0.000031774 8 1 0.000042757 -0.000035010 -0.000114543 9 1 0.000042750 0.000035010 -0.000114550 10 1 0.000166684 -0.000134458 0.000031773 11 8 -0.010317947 0.000000102 0.002208793 12 16 -0.046511582 0.000000085 -0.053776774 13 8 0.000045614 0.000000232 -0.017274417 14 6 0.028300304 0.021715060 0.029268428 15 1 0.002299344 0.001790132 0.003003146 16 1 -0.001634808 -0.001566428 -0.000084502 17 6 0.028300446 -0.021715392 0.029268338 18 1 -0.001634821 0.001566425 -0.000084502 19 1 0.002299370 -0.001790170 0.003003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776774 RMS 0.013248687 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 = 0.002284519 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 = 2.44265 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905383 0.704768 0.423333 2 6 0 -1.828959 1.408187 -0.100926 3 6 0 -0.725412 0.708874 -0.633022 4 6 0 -0.725411 -0.708868 -0.633027 5 6 0 -1.828955 -1.408187 -0.100934 6 6 0 -2.905381 -0.704775 0.423329 7 1 0 -3.754030 1.238150 0.849480 8 1 0 -1.820052 2.496411 -0.086294 9 1 0 -1.820045 -2.496411 -0.086309 10 1 0 -3.754026 -1.238162 0.849473 11 8 0 3.053836 0.000002 -0.187214 12 16 0 1.682119 0.000000 0.256533 13 8 0 1.384926 -0.000009 1.671201 14 6 0 0.586296 -1.312740 -0.875471 15 1 0 0.682962 -2.364614 -0.611025 16 1 0 1.013721 -1.173942 -1.874671 17 6 0 0.586293 1.312751 -0.875461 18 1 0 1.013720 1.173961 -1.874661 19 1 0 0.682957 2.364622 -0.611007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.422432 1.410667 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804736 2.422432 1.388645 7 H 1.089174 2.153621 3.413279 3.893744 3.407683 8 H 2.155840 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 3.413279 2.153621 11 O 6.031729 5.082530 3.870912 3.870910 5.082527 12 S 4.644319 3.799794 2.662708 2.662707 3.799791 13 O 4.523344 3.930967 3.203980 3.203977 3.930962 14 C 4.236633 3.719788 2.422041 1.464245 2.538199 15 H 4.833966 4.561138 3.380878 2.173820 2.735813 16 H 4.916274 4.230176 2.848030 2.186905 3.358842 17 C 3.774694 2.538199 1.464245 2.422041 3.719787 18 H 4.567307 3.358842 2.186905 2.848030 4.230177 19 H 4.086706 2.735813 2.173820 3.380877 4.561137 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489812 0.000000 9 H 2.155840 4.308474 4.992822 0.000000 10 H 1.089174 2.476312 4.308474 2.489812 0.000000 11 O 6.031728 6.996769 5.476954 5.476949 6.996767 12 S 4.644317 5.606810 4.314487 4.314482 5.606808 13 O 4.523341 5.349498 4.426374 4.426365 5.349494 14 C 3.774694 5.321741 4.574161 2.795413 4.671123 15 H 4.086706 5.899143 5.492721 2.560809 4.805082 16 H 4.567306 5.997553 4.969915 3.602415 5.491493 17 C 4.236632 4.671123 2.795413 4.574160 5.321741 18 H 4.916275 5.491494 3.602416 4.969915 5.997553 19 H 4.833965 4.805082 2.560810 5.492721 5.899142 11 12 13 14 15 11 O 0.000000 12 S 1.441707 0.000000 13 O 2.497793 1.445549 0.000000 14 C 2.878496 2.050743 2.974326 0.000000 15 H 3.375213 2.709681 3.360457 1.088905 0.000000 16 H 2.896156 2.523276 3.753548 1.095608 1.767456 17 C 2.878500 2.050746 2.974331 2.625491 3.688127 18 H 2.896158 2.523277 3.753550 2.713808 3.771961 19 H 3.375218 2.709684 3.360463 3.688127 4.729237 16 17 18 19 16 H 0.000000 17 C 2.713808 0.000000 18 H 2.347902 1.095608 0.000000 19 H 3.771961 1.088905 1.767457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803007 0.7205729 0.6695291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9131651055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404673864729E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.001764098 -0.002810190 -0.001689785 2 6 0.002330603 0.000038823 -0.004493275 3 6 -0.000329445 -0.000068715 0.008744367 4 6 -0.000329459 0.000068626 0.008744357 5 6 0.002330559 -0.000038800 -0.004493302 6 6 -0.001764116 0.002810202 -0.001689772 7 1 0.000152803 0.000129483 0.000004222 8 1 0.000019765 -0.000010805 -0.000133915 9 1 0.000019758 0.000010805 -0.000133922 10 1 0.000152801 -0.000129481 0.000004221 11 8 -0.010653819 0.000000107 0.001613889 12 16 -0.045255944 0.000000110 -0.053170492 13 8 -0.000580689 0.000000239 -0.018035408 14 6 0.026876930 0.020926064 0.029047737 15 1 0.002303096 0.001750285 0.003070376 16 1 -0.001344476 -0.001509092 0.000246318 17 6 0.026877094 -0.020926422 0.029047677 18 1 -0.001344488 0.001509087 0.000246321 19 1 0.002303123 -0.001750327 0.003070386 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170492 RMS 0.012978493 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= -0.0000956035 Current lowest Hessian eigenvalue = 0.0004005687 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 = 0.001994502 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 = 2.68693 # 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 -2.906148 0.703580 0.422489 2 6 0 -1.827949 1.408256 -0.102916 3 6 0 -0.725342 0.708902 -0.628963 4 6 0 -0.725340 -0.708896 -0.628968 5 6 0 -1.827945 -1.408256 -0.102925 6 6 0 -2.906146 -0.703587 0.422486 7 1 0 -3.753248 1.238827 0.849408 8 1 0 -1.820004 2.496412 -0.087084 9 1 0 -1.819996 -2.496413 -0.087099 10 1 0 -3.753244 -1.238839 0.849401 11 8 0 3.050164 0.000002 -0.186780 12 16 0 1.674532 0.000000 0.247546 13 8 0 1.384612 -0.000009 1.664943 14 6 0 0.598167 -1.303477 -0.862322 15 1 0 0.695346 -2.355316 -0.594244 16 1 0 1.007361 -1.181946 -1.872974 17 6 0 0.598164 1.303488 -0.862312 18 1 0 1.007360 1.181964 -1.872965 19 1 0 0.695341 2.355324 -0.594225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421053 1.407681 0.000000 4 C 2.802958 2.444343 1.417799 0.000000 5 C 2.428669 2.816512 2.444343 1.407681 0.000000 6 C 1.407168 2.428670 2.802958 2.421053 1.391090 7 H 1.089186 2.154623 3.410955 3.891972 3.408926 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 3.408926 3.891972 3.410955 2.154623 11 O 6.028589 5.078012 3.866847 3.866846 5.078009 12 S 4.637699 3.791225 2.651453 2.651451 3.791222 13 O 4.522096 3.927988 3.196320 3.196317 3.927982 14 C 4.237835 3.717020 2.419876 1.469575 2.544343 15 H 4.833358 4.557729 3.377720 2.174914 2.739583 16 H 4.913239 4.228621 2.850461 2.184853 3.350113 17 C 3.780318 2.544344 1.469575 2.419876 3.717019 18 H 4.562182 3.350113 2.184853 2.850462 4.228622 19 H 4.090560 2.739583 2.174914 3.377719 4.557728 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489171 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489171 0.000000 11 O 6.028587 6.992481 5.473622 5.473617 6.992478 12 S 4.637698 5.599797 4.307648 4.307643 5.599795 13 O 4.522093 5.347655 4.423944 4.423935 5.347651 14 C 3.780318 5.322419 4.570306 2.805633 4.676425 15 H 4.090560 5.898472 5.488484 2.569834 4.808386 16 H 4.562181 5.994573 4.971289 3.593205 5.484335 17 C 4.237834 4.676425 2.805634 4.570306 5.322418 18 H 4.913239 5.484335 3.593205 4.971289 5.994573 19 H 4.833357 4.808386 2.569836 5.488483 5.898472 11 12 13 14 15 11 O 0.000000 12 S 1.442568 0.000000 13 O 2.490570 1.446744 0.000000 14 C 2.857920 2.022232 2.950355 0.000000 15 H 3.355401 2.686062 3.335638 1.089805 0.000000 16 H 2.900568 2.517681 3.749153 1.097100 1.763322 17 C 2.857923 2.022235 2.950360 2.606965 3.669897 18 H 2.900569 2.517682 3.749156 2.714085 3.774233 19 H 3.355405 2.686065 3.335645 3.669897 4.710640 16 17 18 19 16 H 0.000000 17 C 2.714085 0.000000 18 H 2.363910 1.097099 0.000000 19 H 3.774233 1.089805 1.763322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980050 0.7226862 0.6708715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659229693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462270766148E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.001574091 -0.002363603 -0.002010025 2 6 0.002062068 0.000268198 -0.004203197 3 6 0.000713374 0.000224641 0.009008269 4 6 0.000713355 -0.000224733 0.009008254 5 6 0.002062022 -0.000268181 -0.004203224 6 6 -0.001574112 0.002363620 -0.002010015 7 1 0.000134537 0.000120185 -0.000031253 8 1 -0.000000531 0.000011416 -0.000156944 9 1 -0.000000539 -0.000011416 -0.000156951 10 1 0.000134535 -0.000120183 -0.000031255 11 8 -0.010744950 0.000000111 0.000901861 12 16 -0.043067965 0.000000134 -0.051507684 13 8 -0.001258049 0.000000242 -0.018446494 14 6 0.024996381 0.019556331 0.028292490 15 1 0.002251712 0.001667228 0.003095809 16 1 -0.001048020 -0.001450159 0.000531034 17 6 0.024996563 -0.019556712 0.028292464 18 1 -0.001048030 0.001450151 0.000531041 19 1 0.002251739 -0.001667271 0.003095820 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507684 RMS 0.012464028 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 = 0.001786382 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 = 2.93120 # 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 -2.906854 0.702545 0.421449 2 6 0 -1.827012 1.408432 -0.104856 3 6 0 -0.724794 0.709047 -0.624587 4 6 0 -0.724793 -0.709041 -0.624592 5 6 0 -1.827008 -1.408432 -0.104864 6 6 0 -2.906852 -0.702552 0.421445 7 1 0 -3.752541 1.239475 0.849106 8 1 0 -1.820058 2.496531 -0.088056 9 1 0 -1.820051 -2.496532 -0.088070 10 1 0 -3.752537 -1.239487 0.849100 11 8 0 3.046315 0.000002 -0.186600 12 16 0 1.667027 0.000000 0.238485 13 8 0 1.384032 -0.000009 1.658280 14 6 0 0.609652 -1.294523 -0.848982 15 1 0 0.707918 -2.346130 -0.576571 16 1 0 1.002313 -1.190056 -1.869673 17 6 0 0.609649 1.294533 -0.848972 18 1 0 1.002312 1.190074 -1.869663 19 1 0 0.707913 2.346138 -0.576552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419839 1.405042 0.000000 4 C 2.801459 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405042 0.000000 6 C 1.405098 2.428847 2.801459 2.419839 1.393317 7 H 1.089206 2.155516 3.408867 3.890470 3.410154 8 H 2.158496 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 3.890471 3.408867 2.155516 11 O 6.025240 5.073429 3.862104 3.862102 5.073426 12 S 4.631138 3.782839 2.639782 2.639781 3.782836 13 O 4.520513 3.924686 3.187693 3.187690 3.924680 14 C 4.238879 3.714434 2.417724 1.474409 2.550294 15 H 4.832912 4.554681 3.374770 2.176011 2.743654 16 H 4.910475 4.227505 2.853021 2.182772 3.341750 17 C 3.785527 2.550294 1.474409 2.417724 3.714433 18 H 4.557242 3.341751 2.182773 2.853021 4.227505 19 H 4.094380 2.743654 2.176011 3.374770 4.554680 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 2.158496 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 O 6.025239 6.988092 5.470280 5.470275 6.988090 12 S 4.631136 5.592931 4.301053 4.301049 5.592929 13 O 4.520510 5.345602 4.421379 4.421370 5.345598 14 C 3.785527 5.322910 4.566683 2.815540 4.681367 15 H 4.094380 5.897865 5.484585 2.579124 4.811741 16 H 4.557242 5.991912 4.973013 3.584233 5.477478 17 C 4.238878 4.681368 2.815541 4.566682 5.322910 18 H 4.910476 5.477478 3.584233 4.973014 5.991913 19 H 4.832912 4.811741 2.579125 5.484584 5.897864 11 12 13 14 15 11 O 0.000000 12 S 1.443306 0.000000 13 O 2.483297 1.447723 0.000000 14 C 2.837582 1.994095 2.926054 0.000000 15 H 3.335343 2.662430 3.309980 1.090753 0.000000 16 H 2.902915 2.510459 3.742775 1.098592 1.759344 17 C 2.837585 1.994098 2.926058 2.589055 3.652162 18 H 2.902917 2.510460 3.742778 2.714626 3.776704 19 H 3.335347 2.662433 3.309987 3.652161 4.692268 16 17 18 19 16 H 0.000000 17 C 2.714626 0.000000 18 H 2.380130 1.098592 0.000000 19 H 3.776704 1.090753 1.759344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159902 0.7248859 0.6722069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300136207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517049253562E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.001362932 -0.001930357 -0.002326087 2 6 0.001821018 0.000463633 -0.003859696 3 6 0.001617395 0.000402906 0.009194939 4 6 0.001617369 -0.000403002 0.009194917 5 6 0.001820967 -0.000463620 -0.003859723 6 6 -0.001362955 0.001930376 -0.002326080 7 1 0.000112415 0.000107361 -0.000074249 8 1 -0.000017385 0.000030555 -0.000182670 9 1 -0.000017393 -0.000030555 -0.000182676 10 1 0.000112413 -0.000107358 -0.000074251 11 8 -0.010586294 0.000000114 0.000087425 12 16 -0.040026981 0.000000156 -0.048864254 13 8 -0.001965864 0.000000242 -0.018488452 14 6 0.022738596 0.017652099 0.027040459 15 1 0.002146865 0.001544360 0.003081149 16 1 -0.000766455 -0.001400119 0.000758802 17 6 0.022738792 -0.017652496 0.027040471 18 1 -0.000766462 0.001400108 0.000758813 19 1 0.002146892 -0.001544405 0.003081161 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864254 RMS 0.011728032 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 = 0.001652262 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 = 3.17546 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907500 0.701652 0.420173 2 6 0 -1.826124 1.408711 -0.106747 3 6 0 -0.723779 0.709272 -0.619821 4 6 0 -0.723777 -0.709267 -0.619826 5 6 0 -1.826120 -1.408711 -0.106755 6 6 0 -2.907498 -0.701659 0.420169 7 1 0 -3.751929 1.240082 0.848497 8 1 0 -1.820208 2.496765 -0.089260 9 1 0 -1.820201 -2.496766 -0.089275 10 1 0 -3.751925 -1.240094 0.848490 11 8 0 3.042299 0.000002 -0.186739 12 16 0 1.659644 0.000000 0.229369 13 8 0 1.383134 -0.000009 1.651193 14 6 0 0.620721 -1.286026 -0.835445 15 1 0 0.720595 -2.337150 -0.557833 16 1 0 0.998519 -1.198499 -1.864884 17 6 0 0.620718 1.286036 -0.835435 18 1 0 0.998517 1.198518 -1.864875 19 1 0 0.720591 2.337158 -0.557814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403311 2.429129 2.800167 2.418736 1.395332 7 H 1.089233 2.156305 3.406965 3.889169 3.411356 8 H 2.159666 1.088211 2.163050 3.429621 3.905520 9 H 3.416378 3.905520 3.429621 2.163050 1.088211 10 H 2.160298 3.411357 3.889169 3.406965 2.156305 11 O 6.021691 5.068768 3.856678 3.856677 5.068765 12 S 4.624665 3.774655 2.627717 2.627715 3.774652 13 O 4.518548 3.920992 3.177997 3.177994 3.920987 14 C 4.239786 3.712096 2.415654 1.478789 2.555987 15 H 4.832587 4.552003 3.372054 2.177168 2.747950 16 H 4.908060 4.226961 2.855886 2.180785 3.333736 17 C 3.790301 2.555988 1.478789 2.415654 3.712095 18 H 4.552504 3.333736 2.180785 2.855886 4.226962 19 H 4.098095 2.747951 2.177167 3.372054 4.552002 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416378 2.488008 0.000000 9 H 2.159666 4.309875 4.993531 0.000000 10 H 1.089233 2.480176 4.309875 2.488008 0.000000 11 O 6.021690 6.983627 5.466929 5.466924 6.983625 12 S 4.624664 5.586255 4.294733 4.294729 5.586253 13 O 4.518546 5.343315 4.418649 4.418640 5.343311 14 C 3.790301 5.323246 4.563380 2.825024 4.685913 15 H 4.098095 5.897273 5.481057 2.588565 4.815051 16 H 4.552504 5.989647 4.975243 3.575398 5.470910 17 C 4.239785 4.685913 2.825025 4.563379 5.323246 18 H 4.908060 5.470910 3.575398 4.975244 5.989648 19 H 4.832586 4.815051 2.588567 5.481056 5.897272 11 12 13 14 15 11 O 0.000000 12 S 1.443911 0.000000 13 O 2.476049 1.448462 0.000000 14 C 2.817575 1.966482 2.901462 0.000000 15 H 3.315162 2.638895 3.283441 1.091744 0.000000 16 H 2.903380 2.501876 3.734583 1.100063 1.755605 17 C 2.817578 1.966485 2.901466 2.572061 3.635177 18 H 2.903382 2.501877 3.734585 2.715771 3.779755 19 H 3.315166 2.638898 3.283447 3.635177 4.674308 16 17 18 19 16 H 0.000000 17 C 2.715771 0.000000 18 H 2.397017 1.100062 0.000000 19 H 3.779755 1.091744 1.755606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341962 0.7271765 0.6735282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041285415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568137045952E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.001143859 -0.001528555 -0.002629924 2 6 0.001613826 0.000618334 -0.003474509 3 6 0.002361801 0.000493994 0.009297526 4 6 0.002361765 -0.000494095 0.009297497 5 6 0.001613771 -0.000618326 -0.003474536 6 6 -0.001143883 0.001528578 -0.002629918 7 1 0.000086713 0.000091804 -0.000124400 8 1 -0.000030566 0.000046028 -0.000209734 9 1 -0.000030574 -0.000046028 -0.000209740 10 1 0.000086710 -0.000091801 -0.000124401 11 8 -0.010173774 0.000000118 -0.000813162 12 16 -0.036207252 0.000000171 -0.045318882 13 8 -0.002681588 0.000000240 -0.018142470 14 6 0.020169027 0.015266963 0.025326786 15 1 0.001990640 0.001385644 0.003027086 16 1 -0.000516325 -0.001366064 0.000924414 17 6 0.020169232 -0.015267368 0.025326839 18 1 -0.000516328 0.001366051 0.000924429 19 1 0.001990666 -0.001385689 0.003027098 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318882 RMS 0.010793049 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 = 0.001592465 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 = 3.41972 # 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 -2.908086 0.700889 0.418609 2 6 0 -1.825260 1.409092 -0.108590 3 6 0 -0.722291 0.709554 -0.614569 4 6 0 -0.722289 -0.709548 -0.614574 5 6 0 -1.825256 -1.409092 -0.108599 6 6 0 -2.908083 -0.700896 0.418605 7 1 0 -3.751444 1.240636 0.847469 8 1 0 -1.820449 2.497113 -0.090761 9 1 0 -1.820442 -2.497113 -0.090776 10 1 0 -3.751440 -1.240648 0.847462 11 8 0 3.038128 0.000002 -0.187288 12 16 0 1.652440 0.000000 0.220220 13 8 0 1.381849 -0.000009 1.643661 14 6 0 0.631323 -1.278180 -0.821705 15 1 0 0.733266 -2.328495 -0.537803 16 1 0 0.995885 -1.207593 -1.858708 17 6 0 0.631320 1.278190 -0.821695 18 1 0 0.995884 1.207611 -1.858698 19 1 0 0.733262 2.328502 -0.537784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.417691 1.400682 0.000000 4 C 2.799019 2.441557 1.419102 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401785 2.429504 2.799019 2.417691 1.397140 7 H 1.089266 2.156991 3.405197 3.888003 3.412524 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 3.412524 3.888003 3.405197 2.156991 11 O 6.017957 5.064017 3.850556 3.850555 5.064015 12 S 4.618333 3.766703 2.615279 2.615278 3.766701 13 O 4.516143 3.916822 3.167094 3.167092 3.916817 14 C 4.240579 3.710089 2.413765 1.482738 2.561335 15 H 4.832322 4.549707 3.369611 2.178422 2.752372 16 H 4.906064 4.227152 2.859277 2.179000 3.326007 17 C 3.794605 2.561336 1.482738 2.413765 3.710089 18 H 4.547952 3.326007 2.179000 2.859277 4.227152 19 H 4.101612 2.752373 2.178422 3.369611 4.549706 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416089 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 O 6.017956 6.979124 5.463575 5.463571 6.979122 12 S 4.618332 5.579837 4.288734 4.288730 5.579835 13 O 4.516141 5.340769 4.415716 4.415708 5.340765 14 C 3.794605 5.323459 4.560516 2.833938 4.690004 15 H 4.101612 5.896634 5.477937 2.598017 4.818190 16 H 4.547952 5.987850 4.978174 3.566532 5.464572 17 C 4.240578 4.690004 2.833939 4.560515 5.323459 18 H 4.906065 5.464572 3.566531 4.978175 5.987851 19 H 4.832321 4.818190 2.598018 5.477936 5.896633 11 12 13 14 15 11 O 0.000000 12 S 1.444366 0.000000 13 O 2.468934 1.448932 0.000000 14 C 2.798025 1.939596 2.876637 0.000000 15 H 3.295019 2.615601 3.255963 1.092773 0.000000 16 H 2.902187 2.492245 3.724757 1.101483 1.752193 17 C 2.798028 1.939598 2.876641 2.556370 3.619277 18 H 2.902188 2.492246 3.724760 2.717981 3.783884 19 H 3.295022 2.615604 3.255969 3.619276 4.656997 16 17 18 19 16 H 0.000000 17 C 2.717981 0.000000 18 H 2.415204 1.101482 0.000000 19 H 3.783884 1.092773 1.752193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525318 0.7295639 0.6748244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863235573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614772290542E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000930792 -0.001170159 -0.002912993 2 6 0.001441096 0.000728257 -0.003055566 3 6 0.002934000 0.000523580 0.009303027 4 6 0.002933957 -0.000523686 0.009302990 5 6 0.001441034 -0.000728255 -0.003055592 6 6 -0.000930817 0.001170186 -0.002912987 7 1 0.000057428 0.000074338 -0.000181182 8 1 -0.000040172 0.000057420 -0.000236334 9 1 -0.000040182 -0.000057420 -0.000236340 10 1 0.000057425 -0.000074334 -0.000181182 11 8 -0.009504943 0.000000120 -0.001780320 12 16 -0.031693589 0.000000179 -0.040967430 13 8 -0.003378268 0.000000235 -0.017391404 14 6 0.017351398 0.012472139 0.023192692 15 1 0.001785659 0.001196109 0.002933130 16 1 -0.000310261 -0.001351589 0.001026775 17 6 0.017351607 -0.012472541 0.023192782 18 1 -0.000310262 0.001351574 0.001026792 19 1 0.001785683 -0.001196152 0.002933143 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967430 RMS 0.009686368 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 = 0.001615955 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 = 3.66396 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908613 0.700245 0.416684 2 6 0 -1.824391 1.409575 -0.110383 3 6 0 -0.720312 0.709876 -0.608709 4 6 0 -0.720311 -0.709870 -0.608714 5 6 0 -1.824387 -1.409575 -0.110392 6 6 0 -2.908611 -0.700251 0.416680 7 1 0 -3.751134 1.241121 0.845862 8 1 0 -1.820780 2.497573 -0.092637 9 1 0 -1.820773 -2.497574 -0.092652 10 1 0 -3.751130 -1.241133 0.845856 11 8 0 3.033827 0.000002 -0.188375 12 16 0 1.645502 0.000000 0.211072 13 8 0 1.380087 -0.000008 1.635666 14 6 0 0.641374 -1.271249 -0.807759 15 1 0 0.745762 -2.320327 -0.516191 16 1 0 0.994275 -1.217768 -1.851220 17 6 0 0.641372 1.271258 -0.807749 18 1 0 0.994274 1.217787 -1.851210 19 1 0 0.745758 2.320334 -0.516172 --------------------------------------------------------------------- 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 2.429957 2.819150 2.441183 1.398891 0.000000 6 C 1.400496 2.429958 2.797952 2.416647 1.398745 7 H 1.089304 2.157573 3.403510 3.886908 3.413644 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 3.886908 3.403510 2.157573 11 O 6.014070 5.059176 3.843718 3.843716 5.059173 12 S 4.612221 3.759041 2.602507 2.602505 3.759039 13 O 4.513227 3.912070 3.154811 3.154808 3.912065 14 C 4.241280 3.708524 2.412191 1.486254 2.566210 15 H 4.832035 4.547805 3.367501 2.179794 2.756775 16 H 4.904559 4.228276 2.863469 2.177518 3.318453 17 C 3.798380 2.566211 1.486254 2.412191 3.708523 18 H 4.543536 3.318453 2.177518 2.863469 4.228277 19 H 4.104794 2.756776 2.179793 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 O 6.014068 6.974649 5.460241 5.460237 6.974647 12 S 4.612220 5.573780 4.283132 4.283127 5.573778 13 O 4.513225 5.337942 4.412538 4.412529 5.337938 14 C 3.798380 5.323589 4.558248 2.842080 4.693554 15 H 4.104794 5.895861 5.475280 2.607278 4.820982 16 H 4.543535 5.986593 4.982059 3.557381 5.458355 17 C 4.241280 4.693554 2.842081 4.558247 5.323588 18 H 4.904559 5.458355 3.557381 4.982059 5.986594 19 H 4.832035 4.820983 2.607280 5.475279 5.895860 11 12 13 14 15 11 O 0.000000 12 S 1.444647 0.000000 13 O 2.462109 1.449108 0.000000 14 C 2.779127 1.913730 2.851679 0.000000 15 H 3.275154 2.592752 3.227497 1.093834 0.000000 16 H 2.899619 2.481956 3.713511 1.102819 1.749199 17 C 2.779129 1.913732 2.851683 2.542507 3.604912 18 H 2.899620 2.481957 3.713513 2.721879 3.789760 19 H 3.275157 2.592754 3.227502 3.604912 4.640661 16 17 18 19 16 H 0.000000 17 C 2.721879 0.000000 18 H 2.435555 1.102819 0.000000 19 H 3.789760 1.093834 1.749199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708519 0.7320524 0.6760779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734414850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656339852856E-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 -0.000739207 -0.000862483 -0.003165666 2 6 0.001298452 0.000790952 -0.002608558 3 6 0.003325011 0.000512708 0.009192621 4 6 0.003324963 -0.000512820 0.009192578 5 6 0.001298384 -0.000790955 -0.002608584 6 6 -0.000739237 0.000862513 -0.003165661 7 1 0.000024321 0.000055861 -0.000243719 8 1 -0.000046475 0.000064383 -0.000260024 9 1 -0.000046485 -0.000064384 -0.000260030 10 1 0.000024317 -0.000055856 -0.000243719 11 8 -0.008581919 0.000000123 -0.002788054 12 16 -0.026603561 0.000000176 -0.035943484 13 8 -0.004020829 0.000000227 -0.016224286 14 6 0.014362447 0.009372277 0.020697330 15 1 0.001535872 0.000983021 0.002797724 16 1 -0.000157301 -0.001356171 0.001068161 17 6 0.014362651 -0.009372664 0.020697454 18 1 -0.000157298 0.001356155 0.001068181 19 1 0.001535895 -0.000983063 0.002797738 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943484 RMS 0.008446536 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 = 0.001738267 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 = 3.90817 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909095 0.699707 0.414296 2 6 0 -1.823488 1.410159 -0.112112 3 6 0 -0.717813 0.710229 -0.602091 4 6 0 -0.717812 -0.710224 -0.602096 5 6 0 -1.823484 -1.410160 -0.112121 6 6 0 -2.909093 -0.699714 0.414292 7 1 0 -3.751083 1.241518 0.843448 8 1 0 -1.821203 2.498146 -0.094978 9 1 0 -1.821196 -2.498146 -0.094993 10 1 0 -3.751080 -1.241530 0.843441 11 8 0 3.029447 0.000002 -0.190183 12 16 0 1.638965 0.000000 0.201985 13 8 0 1.377731 -0.000008 1.627211 14 6 0 0.650736 -1.265590 -0.793625 15 1 0 0.757810 -2.312874 -0.492659 16 1 0 0.993490 -1.229598 -1.842481 17 6 0 0.650734 1.265599 -0.793614 18 1 0 0.993488 1.229617 -1.842470 19 1 0 0.757806 2.312881 -0.492639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400140 0.000000 3 C 2.415548 1.397318 0.000000 4 C 2.796906 2.441030 1.420453 0.000000 5 C 2.430474 2.820319 2.441030 1.397318 0.000000 6 C 1.399421 2.430474 2.796906 2.415547 1.400140 7 H 1.089346 2.158046 3.401849 3.885824 3.414696 8 H 2.162696 1.088124 2.161314 3.430492 3.908344 9 H 3.416016 3.908344 3.430492 2.161314 1.088124 10 H 2.159052 3.414696 3.885824 3.401849 2.158046 11 O 6.010097 5.054267 3.836151 3.836149 5.054264 12 S 4.606465 3.751771 2.589473 2.589471 3.751768 13 O 4.509727 3.906612 3.140944 3.140941 3.906607 14 C 4.241918 3.707544 2.411115 1.489308 2.570430 15 H 4.831605 4.546305 3.365798 2.181267 2.760938 16 H 4.903614 4.230586 2.868807 2.176432 3.310904 17 C 3.801535 2.570431 1.489308 2.411115 3.707543 18 H 4.539158 3.310904 2.176432 2.868808 4.230586 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 4.996292 0.000000 10 H 1.089346 2.483048 4.311639 2.486804 0.000000 11 O 6.010096 6.970319 5.456976 5.456972 6.970317 12 S 4.606464 5.568255 4.278046 4.278042 5.568254 13 O 4.509725 5.334830 4.409068 4.409060 5.334826 14 C 3.801535 5.323685 4.556786 2.849163 4.696440 15 H 4.107436 5.894829 5.473150 2.616053 4.823176 16 H 4.539158 5.985951 4.987217 3.547588 5.452087 17 C 4.241917 4.696440 2.849164 4.556785 5.323684 18 H 4.903615 5.452088 3.547588 4.987218 5.985951 19 H 4.831604 4.823176 2.616055 5.473148 5.894828 11 12 13 14 15 11 O 0.000000 12 S 1.444727 0.000000 13 O 2.455827 1.448970 0.000000 14 C 2.761183 1.889326 2.826776 0.000000 15 H 3.255952 2.570671 3.198046 1.094920 0.000000 16 H 2.896053 2.471515 3.701120 1.104026 1.746726 17 C 2.761185 1.889328 2.826780 2.531190 3.592703 18 H 2.896055 2.471516 3.701122 2.728299 3.798260 19 H 3.255955 2.570673 3.198050 3.592703 4.625755 16 17 18 19 16 H 0.000000 17 C 2.728299 0.000000 18 H 2.459215 1.104026 0.000000 19 H 3.798260 1.094919 1.746726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889165 0.7346400 0.6772595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600523470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692441080948E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=7.19D-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 -0.000587622 -0.000609300 -0.003376473 2 6 0.001177009 0.000804926 -0.002139168 3 6 0.003526989 0.000477015 0.008942533 4 6 0.003526936 -0.000477132 0.008942486 5 6 0.001176934 -0.000804934 -0.002139195 6 6 -0.000587654 0.000609333 -0.003376468 7 1 -0.000012843 0.000037391 -0.000310379 8 1 -0.000049762 0.000066618 -0.000277464 9 1 -0.000049773 -0.000066618 -0.000277469 10 1 -0.000012847 -0.000037385 -0.000310379 11 8 -0.007419398 0.000000124 -0.003798536 12 16 -0.021119575 0.000000162 -0.030447156 13 8 -0.004560551 0.000000215 -0.014648492 14 6 0.011309757 0.006129161 0.017934802 15 1 0.001248649 0.000757374 0.002618867 16 1 -0.000062435 -0.001374065 0.001054319 17 6 0.011309948 -0.006129519 0.017934951 18 1 -0.000062430 0.001374048 0.001054342 19 1 0.001248669 -0.000757413 0.002618881 ------------------------------------------------------------------- Cartesian Forces: Max 0.030447156 RMS 0.007131938 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 = 0.001978813 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 = 4.15230 # 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 -2.909561 0.699265 0.411315 2 6 0 -1.822522 1.410843 -0.113743 3 6 0 -0.714766 0.710609 -0.594556 4 6 0 -0.714764 -0.710603 -0.594561 5 6 0 -1.822518 -1.410843 -0.113751 6 6 0 -2.909559 -0.699272 0.411311 7 1 0 -3.751427 1.241804 0.839899 8 1 0 -1.821723 2.498826 -0.097872 9 1 0 -1.821716 -2.498827 -0.097887 10 1 0 -3.751423 -1.241816 0.839893 11 8 0 3.025091 0.000002 -0.192961 12 16 0 1.633044 0.000000 0.193063 13 8 0 1.374648 -0.000008 1.618359 14 6 0 0.659191 -1.261673 -0.779368 15 1 0 0.768965 -2.306451 -0.466894 16 1 0 0.993234 -1.243787 -1.832563 17 6 0 0.659188 1.261682 -0.779358 18 1 0 0.993233 1.243805 -1.832552 19 1 0 0.768961 2.306457 -0.466874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401314 0.000000 3 C 2.414339 1.395935 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821686 2.441075 1.395935 0.000000 6 C 1.398538 2.431032 2.795827 2.414339 1.401314 7 H 1.089390 2.158398 3.400168 3.884700 3.415652 8 H 2.163580 1.088099 2.160966 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 O 6.006182 5.049366 3.827894 3.827893 5.049364 12 S 4.601289 3.745069 2.576338 2.576337 3.745066 13 O 4.505595 3.900330 3.125319 3.125317 3.900325 14 C 4.242522 3.707330 2.410769 1.491839 2.573747 15 H 4.830852 4.545194 3.364581 2.182769 2.764526 16 H 4.903290 4.234369 2.875689 2.175820 3.303132 17 C 3.803943 2.573748 1.491839 2.410768 3.707329 18 H 4.534673 3.303132 2.175820 2.875689 4.234370 19 H 4.109234 2.764527 2.182769 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 2.163580 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 O 6.006180 6.966353 5.453877 5.453873 6.966351 12 S 4.601288 5.563542 4.273662 4.273658 5.563540 13 O 4.505592 5.331486 4.405271 4.405263 5.331482 14 C 3.803943 5.323812 4.556394 2.854797 4.698501 15 H 4.109234 5.893366 5.471611 2.623891 4.824422 16 H 4.534673 5.985986 4.994025 3.536689 5.445530 17 C 4.242522 4.698502 2.854798 4.556393 5.323811 18 H 4.903290 5.445530 3.536689 4.994026 5.985987 19 H 4.830852 4.824423 2.623893 5.471610 5.893365 11 12 13 14 15 11 O 0.000000 12 S 1.444580 0.000000 13 O 2.450478 1.448529 0.000000 14 C 2.744664 1.867038 2.802280 0.000000 15 H 3.238035 2.549881 3.167777 1.096017 0.000000 16 H 2.892015 2.461610 3.687997 1.105045 1.744879 17 C 2.744666 1.867040 2.802283 2.523354 3.583470 18 H 2.892016 2.461611 3.687999 2.738284 3.810464 19 H 3.238038 2.549883 3.167781 3.583470 4.612908 16 17 18 19 16 H 0.000000 17 C 2.738284 0.000000 18 H 2.487592 1.105045 0.000000 19 H 3.810464 1.096016 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): 2.3063323 0.7373060 0.6783213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5367786310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722997411753E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498168 -0.000411252 -0.003532000 2 6 0.001063312 0.000769935 -0.001656560 3 6 0.003534026 0.000426493 0.008528061 4 6 0.003533971 -0.000426613 0.008528009 5 6 0.001063231 -0.000769949 -0.001656590 6 6 -0.000498204 0.000411289 -0.003531995 7 1 -0.000053863 0.000020165 -0.000378076 8 1 -0.000050194 0.000063920 -0.000284160 9 1 -0.000050205 -0.000063921 -0.000284166 10 1 -0.000053868 -0.000020158 -0.000378075 11 8 -0.006060532 0.000000123 -0.004754306 12 16 -0.015530735 0.000000137 -0.024780048 13 8 -0.004928916 0.000000199 -0.012714315 14 6 0.008351441 0.002988228 0.015055543 15 1 0.000938438 0.000535959 0.002396114 16 1 -0.000024901 -0.001392599 0.000995352 17 6 0.008351608 -0.002988543 0.015055704 18 1 -0.000024895 0.001392583 0.000995376 19 1 0.000938455 -0.000535995 0.002396129 ------------------------------------------------------------------- Cartesian Forces: Max 0.024780048 RMS 0.005829298 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 = 0.002350071 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 = 4.39632 # 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 -2.910074 0.698910 0.407595 2 6 0 -1.821482 1.411608 -0.115206 3 6 0 -0.711180 0.711006 -0.586000 4 6 0 -0.711179 -0.711001 -0.586005 5 6 0 -1.821478 -1.411608 -0.115214 6 6 0 -2.910072 -0.698917 0.407592 7 1 0 -3.752371 1.241953 0.834805 8 1 0 -1.822341 2.499593 -0.101345 9 1 0 -1.822334 -2.499594 -0.101360 10 1 0 -3.752367 -1.241965 0.834798 11 8 0 3.020951 0.000002 -0.197008 12 16 0 1.628043 0.000000 0.184491 13 8 0 1.370742 -0.000008 1.609299 14 6 0 0.666440 -1.260012 -0.765147 15 1 0 0.778567 -2.301435 -0.438804 16 1 0 0.993088 -1.261025 -1.821604 17 6 0 0.666438 1.260021 -0.765136 18 1 0 0.993087 1.261043 -1.821593 19 1 0 0.778563 2.301440 -0.438784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412988 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 2.412988 1.402245 7 H 1.089435 2.158619 3.398445 3.883501 3.416470 8 H 2.164403 1.088074 2.160697 3.431835 3.911226 9 H 3.416525 3.911226 3.431835 2.160697 1.088074 10 H 2.158461 3.416471 3.883501 3.398445 2.158619 11 O 6.002589 5.044648 3.819116 3.819115 5.044646 12 S 4.597037 3.739208 2.563426 2.563424 3.739205 13 O 4.500885 3.893182 3.107938 3.107936 3.893177 14 C 4.243130 3.708063 2.411400 1.493767 2.575875 15 H 4.829547 4.544409 3.363899 2.184145 2.767080 16 H 4.903606 4.239878 2.884468 2.175720 3.294878 17 C 3.805468 2.575876 1.493767 2.411399 3.708063 18 H 4.529894 3.294878 2.175720 2.884469 4.239878 19 H 4.109806 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 2.164403 4.312843 4.999187 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 O 6.002588 6.963115 5.451109 5.451105 6.963113 12 S 4.597036 5.560054 4.270225 4.270221 5.560053 13 O 4.500882 5.328095 4.401147 4.401139 5.328091 14 C 3.805467 5.324056 4.557335 2.858527 4.699575 15 H 4.109806 5.891271 5.470692 2.630175 4.824303 16 H 4.529894 5.986718 5.002818 3.524187 5.438399 17 C 4.243130 4.699576 2.858528 4.557334 5.324055 18 H 4.903606 5.438399 3.524187 5.002818 5.986718 19 H 4.829547 4.824304 2.630177 5.470690 5.891270 11 12 13 14 15 11 O 0.000000 12 S 1.444207 0.000000 13 O 2.446616 1.447853 0.000000 14 C 2.730227 1.847735 2.778785 0.000000 15 H 3.222323 2.531148 3.137190 1.097102 0.000000 16 H 2.888205 2.453114 3.674762 1.105803 1.743733 17 C 2.730228 1.847736 2.778787 2.520033 3.578132 18 H 2.888206 2.453115 3.674764 2.752907 3.827450 19 H 3.222325 2.531149 3.137194 3.578132 4.602875 16 17 18 19 16 H 0.000000 17 C 2.752907 0.000000 18 H 2.522068 1.105803 0.000000 19 H 3.827450 1.097102 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): 2.3225188 0.7399887 0.6791911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887457806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748353763795E-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=1.71D-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 -0.000494014 -0.000265764 -0.003618930 2 6 0.000940473 0.000689093 -0.001178394 3 6 0.003349118 0.000366532 0.007935674 4 6 0.003349064 -0.000366653 0.007935625 5 6 0.000940391 -0.000689111 -0.001178425 6 6 -0.000494052 0.000265802 -0.003618927 7 1 -0.000097304 0.000005638 -0.000441463 8 1 -0.000047751 0.000056445 -0.000274845 9 1 -0.000047761 -0.000056446 -0.000274849 10 1 -0.000097309 -0.000005631 -0.000441463 11 8 -0.004600208 0.000000115 -0.005572704 12 16 -0.010258599 0.000000107 -0.019359120 13 8 -0.005037755 0.000000174 -0.010551489 14 6 0.005701633 0.000281271 0.012278097 15 1 0.000631204 0.000341719 0.002134856 16 1 -0.000035059 -0.001391587 0.000906607 17 6 0.005701762 -0.000281524 0.012278252 18 1 -0.000035052 0.001391571 0.000906631 19 1 0.000631217 -0.000341751 0.002134868 ------------------------------------------------------------------- Cartesian Forces: Max 0.019359120 RMS 0.004650662 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 = 0.002842410 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 = 4.64019 # 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 -2.910756 0.698631 0.403026 2 6 0 -1.820393 1.412411 -0.116394 3 6 0 -0.707171 0.711406 -0.576483 4 6 0 -0.707170 -0.711401 -0.576488 5 6 0 -1.820390 -1.412412 -0.116402 6 6 0 -2.910754 -0.698638 0.403022 7 1 0 -3.754175 1.241952 0.827765 8 1 0 -1.823036 2.500399 -0.105262 9 1 0 -1.823030 -2.500400 -0.105277 10 1 0 -3.754171 -1.241963 0.827759 11 8 0 3.017301 0.000002 -0.202581 12 16 0 1.624303 0.000000 0.176518 13 8 0 1.366067 -0.000008 1.600381 14 6 0 0.672196 -1.260937 -0.751214 15 1 0 0.785878 -2.298112 -0.408793 16 1 0 0.992552 -1.281609 -1.809856 17 6 0 0.672194 1.260946 -0.751203 18 1 0 0.992551 1.281627 -1.809845 19 1 0 0.785874 2.298117 -0.408773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411511 1.393684 0.000000 4 C 2.793462 2.441625 1.422808 0.000000 5 C 2.432120 2.824824 2.441625 1.393683 0.000000 6 C 1.397269 2.432120 2.793462 2.411511 1.402914 7 H 1.089476 2.158704 3.396708 3.882236 3.417108 8 H 2.165146 1.088048 2.160486 3.432619 3.912828 9 H 3.416916 3.912828 3.432619 2.160486 1.088048 10 H 2.158160 3.417108 3.882236 3.396708 2.158704 11 O 5.999724 5.040398 3.810196 3.810195 5.040396 12 S 4.594143 3.734520 2.551252 2.551250 3.734518 13 O 4.495883 3.885328 3.089202 3.089199 3.885323 14 C 4.243786 3.709824 2.413157 1.495048 2.576609 15 H 4.827485 4.543801 3.363705 2.185169 2.768138 16 H 4.904488 4.247143 2.895234 2.176095 3.285961 17 C 3.806044 2.576610 1.495048 2.413156 3.709823 18 H 4.524652 3.285961 2.176095 2.895234 4.247144 19 H 4.108825 2.768139 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 O 5.999723 6.961102 5.448882 5.448878 6.961100 12 S 4.594142 5.558291 4.267967 4.267964 5.558289 13 O 4.495881 5.325061 4.396775 4.396768 5.325058 14 C 3.806044 5.324508 4.559725 2.860009 4.699600 15 H 4.108825 5.888396 5.470308 2.634282 4.822505 16 H 4.524652 5.988057 5.013658 3.509778 5.430466 17 C 4.243785 4.699601 2.860010 4.559724 5.324508 18 H 4.904489 5.430467 3.509778 5.013658 5.988057 19 H 4.827484 4.822505 2.634284 5.470306 5.888395 11 12 13 14 15 11 O 0.000000 12 S 1.443661 0.000000 13 O 2.444841 1.447091 0.000000 14 C 2.718544 1.832255 2.757063 0.000000 15 H 3.209844 2.515326 3.107199 1.098138 0.000000 16 H 2.885389 2.446899 3.662204 1.106245 1.743264 17 C 2.718545 1.832256 2.757066 2.521883 3.577297 18 H 2.885389 2.446899 3.662205 2.772717 3.849700 19 H 3.209846 2.515327 3.107202 3.577297 4.596229 16 17 18 19 16 H 0.000000 17 C 2.772717 0.000000 18 H 2.563236 1.106245 0.000000 19 H 3.849700 1.098138 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): 2.3368324 0.7425682 0.6797799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973220791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769271644685E-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 -0.000589198 -0.000166415 -0.003630614 2 6 0.000792622 0.000572638 -0.000733372 3 6 0.002998612 0.000300787 0.007184576 4 6 0.002998564 -0.000300903 0.007184530 5 6 0.000792539 -0.000572660 -0.000733403 6 6 -0.000589237 0.000166454 -0.003630613 7 1 -0.000139721 -0.000004859 -0.000493155 8 1 -0.000042501 0.000045326 -0.000245615 9 1 -0.000042512 -0.000045327 -0.000245619 10 1 -0.000139726 0.000004866 -0.000493154 11 8 -0.003193934 0.000000108 -0.006158395 12 16 -0.005786895 0.000000072 -0.014637316 13 8 -0.004802159 0.000000152 -0.008383316 14 6 0.003580718 -0.001658295 0.009849463 15 1 0.000363471 0.000197384 0.001851272 16 1 -0.000072470 -0.001348368 0.000806913 17 6 0.003580812 0.001658093 0.009849601 18 1 -0.000072464 0.001348357 0.000806934 19 1 0.000363480 -0.000197410 0.001851284 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637316 RMS 0.003696077 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 = 0.003449026 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 = 4.88396 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911791 0.698415 0.397578 2 6 0 -1.819337 1.413188 -0.117194 3 6 0 -0.702976 0.711783 -0.566280 4 6 0 -0.702975 -0.711778 -0.566285 5 6 0 -1.819333 -1.413189 -0.117203 6 6 0 -2.911789 -0.698422 0.397574 7 1 0 -3.757084 1.241819 0.818564 8 1 0 -1.823760 2.501170 -0.109254 9 1 0 -1.823753 -2.501171 -0.109269 10 1 0 -3.757080 -1.241830 0.818557 11 8 0 3.014399 0.000002 -0.209763 12 16 0 1.622039 0.000000 0.169354 13 8 0 1.360944 -0.000008 1.592018 14 6 0 0.676372 -1.264261 -0.737788 15 1 0 0.790497 -2.296421 -0.377776 16 1 0 0.991225 -1.305046 -1.797631 17 6 0 0.676370 1.264269 -0.737777 18 1 0 0.991224 1.305063 -1.797619 19 1 0 0.790494 2.296425 -0.377756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409993 1.392806 0.000000 4 C 2.792230 2.442014 1.423561 0.000000 5 C 2.432557 2.826377 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792230 2.409993 1.403334 7 H 1.089512 2.158674 3.395042 3.880971 3.417543 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 2.157844 3.417543 3.880971 3.395042 2.158674 11 O 5.998031 5.036931 3.801660 3.801659 5.036929 12 S 4.592983 3.731257 2.540372 2.540371 3.731255 13 O 4.491185 3.877204 3.069961 3.069959 3.877200 14 C 4.244534 3.712470 2.415940 1.495743 2.576015 15 H 4.824640 4.543163 3.363820 2.185654 2.767528 16 H 4.905745 4.255811 2.907601 2.176808 3.276396 17 C 3.805801 2.576015 1.495743 2.415940 3.712470 18 H 4.518898 3.276396 2.176808 2.907601 4.255811 19 H 4.106299 2.767529 2.185654 3.363819 4.543162 6 7 8 9 10 6 C 0.000000 7 H 2.157844 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165783 4.313770 5.002341 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 O 5.998030 6.960787 5.447360 5.447356 6.960785 12 S 4.592982 5.558647 4.266967 4.266963 5.558645 13 O 4.491183 5.323023 4.392329 4.392321 5.323019 14 C 3.805801 5.325242 4.563353 2.859302 4.698746 15 H 4.106299 5.884799 5.470221 2.635967 4.819112 16 H 4.518898 5.989778 5.026136 3.493621 5.421701 17 C 4.244534 4.698747 2.859304 4.563352 5.325241 18 H 4.905746 5.421701 3.493621 5.026136 5.989778 19 H 4.824639 4.819112 2.635970 5.470220 5.884798 11 12 13 14 15 11 O 0.000000 12 S 1.443051 0.000000 13 O 2.445472 1.446424 0.000000 14 C 2.709897 1.820865 2.737694 0.000000 15 H 3.201176 2.502871 3.078800 1.099084 0.000000 16 H 2.884044 2.443379 3.650963 1.106374 1.743302 17 C 2.709898 1.820866 2.737696 2.528530 3.580661 18 H 2.884044 2.443380 3.650965 2.797106 3.876459 19 H 3.201177 2.502872 3.078803 3.580661 4.592846 16 17 18 19 16 H 0.000000 17 C 2.797106 0.000000 18 H 2.610109 1.106374 0.000000 19 H 3.876459 1.099084 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): 2.3489467 0.7448881 0.6800154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483330216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786694621373E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773723 -0.000103079 -0.003575029 2 6 0.000613129 0.000438831 -0.000353519 3 6 0.002539923 0.000234875 0.006339226 4 6 0.002539882 -0.000234982 0.006339186 5 6 0.000613051 -0.000438855 -0.000353551 6 6 -0.000773760 0.000103119 -0.003575029 7 1 -0.000176413 -0.000010815 -0.000526629 8 1 -0.000035246 0.000032916 -0.000197585 9 1 -0.000035258 -0.000032918 -0.000197590 10 1 -0.000176418 0.000010823 -0.000526628 11 8 -0.002008377 0.000000100 -0.006447334 12 16 -0.002442101 0.000000038 -0.010898133 13 8 -0.004190057 0.000000132 -0.006449405 14 6 0.002097574 -0.002682245 0.007928517 15 1 0.000167024 0.000111987 0.001570320 16 1 -0.000111952 -0.001250805 0.000712102 17 6 0.002097638 0.002682090 0.007928631 18 1 -0.000111948 0.001250797 0.000712121 19 1 0.000167030 -0.000112009 0.001570329 ------------------------------------------------------------------- Cartesian Forces: Max 0.010898133 RMS 0.002990718 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 = 0.004196154 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12780 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913402 0.698247 0.391277 2 6 0 -1.818431 1.413872 -0.117541 3 6 0 -0.698873 0.712115 -0.555738 4 6 0 -0.698872 -0.712110 -0.555743 5 6 0 -1.818427 -1.413873 -0.117549 6 6 0 -2.913400 -0.698253 0.391273 7 1 0 -3.761260 1.241603 0.807212 8 1 0 -1.824457 2.501838 -0.112813 9 1 0 -1.824451 -2.501839 -0.112828 10 1 0 -3.761256 -1.241614 0.807206 11 8 0 3.012347 0.000002 -0.218444 12 16 0 1.621216 0.000000 0.163053 13 8 0 1.355937 -0.000008 1.584474 14 6 0 0.679188 -1.269267 -0.724883 15 1 0 0.792684 -2.295880 -0.346708 16 1 0 0.988994 -1.330181 -1.785130 17 6 0 0.679186 1.269275 -0.724872 18 1 0 0.988993 1.330199 -1.785118 19 1 0 0.792681 2.295884 -0.346688 --------------------------------------------------------------------- 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 2.791075 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396501 2.432884 2.791075 2.408561 1.403558 7 H 1.089542 2.158571 3.393553 3.879802 3.417796 8 H 2.166298 1.087993 2.160146 3.434034 3.915718 9 H 3.417672 3.915718 3.434034 2.160146 1.087993 10 H 2.157525 3.417796 3.879802 3.393553 2.158571 11 O 5.997816 5.034443 3.793945 3.793945 5.034441 12 S 4.593735 3.729469 2.531122 2.531121 3.729467 13 O 4.487598 3.869435 3.051208 3.051206 3.869430 14 C 4.245424 3.715669 2.419408 1.496021 2.574460 15 H 4.821254 4.542323 3.363996 2.185581 2.765566 16 H 4.907134 4.265245 2.920834 2.177681 3.266412 17 C 3.805069 2.574461 1.496021 2.419407 3.715668 18 H 4.512731 3.266411 2.177681 2.920835 4.265246 19 H 4.102693 2.765567 2.185580 3.363995 4.542322 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417672 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 O 5.997815 6.962420 5.446559 5.446556 6.962418 12 S 4.593734 5.561256 4.267078 4.267075 5.561254 13 O 4.487596 5.322729 4.388043 4.388036 5.322725 14 C 3.805068 5.326289 4.567723 2.856930 4.697404 15 H 4.102693 5.880793 5.470122 2.635624 4.814704 16 H 4.512731 5.991596 5.039496 3.476327 5.412294 17 C 4.245423 4.697404 2.856931 4.567722 5.326288 18 H 4.907134 5.412294 3.476326 5.039497 5.991597 19 H 4.821254 4.814704 2.635626 5.470120 5.880792 11 12 13 14 15 11 O 0.000000 12 S 1.442492 0.000000 13 O 2.448307 1.445964 0.000000 14 C 2.703915 1.812977 2.720687 0.000000 15 H 3.196002 2.493469 3.052499 1.099924 0.000000 16 H 2.884068 2.442234 3.641187 1.106262 1.743608 17 C 2.703916 1.812978 2.720689 2.538541 3.586951 18 H 2.884068 2.442234 3.641188 2.824411 3.905894 19 H 3.196003 2.493470 3.052501 3.586951 4.591764 16 17 18 19 16 H 0.000000 17 C 2.824411 0.000000 18 H 2.660380 1.106262 0.000000 19 H 3.905894 1.099924 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): 2.3591377 0.7468155 0.6798693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398341002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801419119389E-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 -0.001011268 -0.000064588 -0.003473168 2 6 0.000409200 0.000307531 -0.000058842 3 6 0.002043320 0.000176367 0.005486310 4 6 0.002043287 -0.000176464 0.005486275 5 6 0.000409128 -0.000307554 -0.000058875 6 6 -0.001011302 0.000064626 -0.003473172 7 1 -0.000203891 -0.000012954 -0.000540079 8 1 -0.000027851 0.000021699 -0.000138328 9 1 -0.000027862 -0.000021700 -0.000138333 10 1 -0.000203896 0.000012962 -0.000540079 11 8 -0.001133656 0.000000089 -0.006446391 12 16 -0.000219712 0.000000017 -0.008118914 13 8 -0.003251866 0.000000112 -0.004871054 14 6 0.001181120 -0.002928472 0.006500357 15 1 0.000048886 0.000075143 0.001312943 16 1 -0.000136843 -0.001106704 0.000628969 17 6 0.001181158 0.002928354 0.006500445 18 1 -0.000136841 0.001106697 0.000628984 19 1 0.000048890 -0.000075160 0.001312951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118914 RMS 0.002479145 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 = 0.005017519 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 = 5.37177 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915804 0.698111 0.384128 2 6 0 -1.817804 1.414420 -0.117427 3 6 0 -0.695088 0.712393 -0.545101 4 6 0 -0.695087 -0.712389 -0.545106 5 6 0 -1.817800 -1.414420 -0.117436 6 6 0 -2.915802 -0.698117 0.384124 7 1 0 -3.766789 1.241364 0.793824 8 1 0 -1.825108 2.502364 -0.115480 9 1 0 -1.825102 -2.502364 -0.115495 10 1 0 -3.766786 -1.241375 0.793817 11 8 0 3.011068 0.000003 -0.228433 12 16 0 1.621630 0.000000 0.157536 13 8 0 1.351735 -0.000007 1.577833 14 6 0 0.681013 -1.275080 -0.712334 15 1 0 0.793150 -2.295850 -0.316211 16 1 0 0.985991 -1.355728 -1.772404 17 6 0 0.681011 1.275088 -0.712323 18 1 0 0.985990 1.355746 -1.772392 19 1 0 0.793147 2.295854 -0.316190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407333 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433098 2.828840 2.442686 1.391487 0.000000 6 C 1.396228 2.433098 2.790085 2.407333 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 3.417937 3.916792 3.434554 2.159980 1.087970 10 H 2.157225 3.417915 3.878819 3.392326 2.158442 11 O 5.999200 5.032981 3.787265 3.787264 5.032980 12 S 4.596413 3.729060 2.523566 2.523565 3.729058 13 O 4.485999 3.862704 3.033785 3.033783 3.862700 14 C 4.246505 3.719060 2.423153 1.496074 2.572428 15 H 4.817740 4.541222 3.364041 2.185084 2.762877 16 H 4.908451 4.274802 2.934183 2.178571 3.256319 17 C 3.804233 2.572429 1.496074 2.423153 3.719060 18 H 4.506336 3.256318 2.178571 2.934183 4.274803 19 H 4.098725 2.762878 2.185084 3.364040 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 5.004728 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 O 5.999199 6.966013 5.446391 5.446388 6.966012 12 S 4.596412 5.566049 4.268063 4.268060 5.566048 13 O 4.485997 5.324937 4.384233 4.384227 5.324934 14 C 3.804233 5.327658 4.572304 2.853604 4.696013 15 H 4.098725 5.876828 5.469774 2.634043 4.810104 16 H 4.506336 5.993274 5.052975 3.458666 5.402542 17 C 4.246505 4.696014 2.853605 4.572303 5.327658 18 H 4.908452 5.402542 3.458665 5.052976 5.993275 19 H 4.817739 4.810104 2.634045 5.469772 5.876826 11 12 13 14 15 11 O 0.000000 12 S 1.442051 0.000000 13 O 2.452751 1.445713 0.000000 14 C 2.699843 1.807558 2.705651 0.000000 15 H 3.193400 2.486311 3.028252 1.100663 0.000000 16 H 2.884925 2.442685 3.632608 1.106013 1.743994 17 C 2.699844 1.807558 2.705652 2.550168 3.594590 18 H 2.884925 2.442685 3.632609 2.852714 3.935963 19 H 3.193401 2.486311 3.028254 3.594590 4.591704 16 17 18 19 16 H 0.000000 17 C 2.852714 0.000000 18 H 2.711474 1.106013 0.000000 19 H 3.935963 1.100663 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): 2.3680588 0.7482665 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 344.7790072901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813976948409E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.001255283 -0.000041574 -0.003347316 2 6 0.000196632 0.000192745 0.000148041 3 6 0.001565093 0.000130350 0.004697037 4 6 0.001565068 -0.000130436 0.004697010 5 6 0.000196569 -0.000192766 0.000148006 6 6 -0.001255313 0.000041611 -0.003347323 7 1 -0.000221252 -0.000012724 -0.000536879 8 1 -0.000022545 0.000012928 -0.000078598 9 1 -0.000022555 -0.000012929 -0.000078603 10 1 -0.000221256 0.000012731 -0.000536879 11 8 -0.000558387 0.000000076 -0.006221018 12 16 0.001122119 0.000000010 -0.006081950 13 8 -0.002095094 0.000000092 -0.003623343 14 6 0.000656105 -0.002692358 0.005437199 15 1 -0.000008347 0.000066983 0.001087419 16 1 -0.000144670 -0.000937649 0.000556248 17 6 0.000656129 0.002692263 0.005437262 18 1 -0.000144669 0.000937645 0.000556261 19 1 -0.000008345 -0.000066998 0.001087425 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221018 RMS 0.002092439 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 = 0.005771402 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 = 5.61582 # 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 0.697994 0.376108 2 6 0 -1.817578 1.414813 -0.116895 3 6 0 -0.691780 0.712622 -0.534494 4 6 0 -0.691779 -0.712618 -0.534499 5 6 0 -1.817575 -1.414814 -0.116903 6 6 0 -2.919170 -0.698000 0.376104 7 1 0 -3.773707 1.241149 0.778518 8 1 0 -1.825757 2.502738 -0.116970 9 1 0 -1.825751 -2.502739 -0.116985 10 1 0 -3.773704 -1.241160 0.778511 11 8 0 3.010404 0.000003 -0.239533 12 16 0 1.623044 0.000000 0.152716 13 8 0 1.349062 -0.000007 1.572129 14 6 0 0.682164 -1.280984 -0.699986 15 1 0 0.792623 -2.295815 -0.286687 16 1 0 0.982423 -1.380576 -1.759480 17 6 0 0.682163 1.280991 -0.699975 18 1 0 0.982422 1.380593 -1.759468 19 1 0 0.792620 2.295819 -0.286667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406384 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 2.789321 2.406384 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 3.878080 3.391403 2.158324 11 O 6.002172 5.032508 3.781665 3.781665 5.032507 12 S 4.600959 3.729915 2.517637 2.517637 3.729914 13 O 4.487258 3.857736 3.018400 3.018398 3.857732 14 C 4.247817 3.722369 2.426845 1.496043 2.570329 15 H 4.814521 4.539906 3.363860 2.184348 2.760095 16 H 4.909545 4.283958 2.947037 2.179380 3.246416 17 C 3.803610 2.570330 1.496043 2.426845 3.722369 18 H 4.499895 3.246416 2.179380 2.947037 4.283959 19 H 4.095084 2.760096 2.184348 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 5.005477 0.000000 10 H 1.089579 2.482309 4.314297 2.487573 0.000000 11 O 6.002171 6.971444 5.446756 5.446754 6.971443 12 S 4.600958 5.572881 4.269737 4.269735 5.572880 13 O 4.487256 5.330389 4.381354 4.381348 5.330386 14 C 3.803610 5.329345 4.576694 2.849950 4.694923 15 H 4.095084 5.873343 5.469080 2.632015 4.806068 16 H 4.499895 5.994635 5.065950 3.441349 5.392734 17 C 4.247817 4.694923 2.849951 4.576694 5.329345 18 H 4.909545 5.392734 3.441348 5.065951 5.994636 19 H 4.814520 4.806069 2.632017 5.469079 5.873341 11 12 13 14 15 11 O 0.000000 12 S 1.441744 0.000000 13 O 2.458084 1.445614 0.000000 14 C 2.696969 1.803684 2.692241 0.000000 15 H 3.192421 2.480613 3.005920 1.101317 0.000000 16 H 2.885991 2.443948 3.624916 1.105713 1.744364 17 C 2.696969 1.803684 2.692242 2.561975 3.602298 18 H 2.885991 2.443948 3.624917 2.880391 3.964982 19 H 3.192422 2.480614 3.005922 3.602298 4.591634 16 17 18 19 16 H 0.000000 17 C 2.880391 0.000000 18 H 2.761170 1.105713 0.000000 19 H 3.964982 1.101317 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): 2.3763142 0.7491869 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738253118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824738881145E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001466286 -0.000027455 -0.003212645 2 6 -0.000008171 0.000101399 0.000275321 3 6 0.001138841 0.000096883 0.004012189 4 6 0.001138822 -0.000096958 0.004012171 5 6 -0.000008226 -0.000101417 0.000275284 6 6 -0.001466313 0.000027490 -0.003212655 7 1 -0.000229423 -0.000011553 -0.000522744 8 1 -0.000020883 0.000006594 -0.000027851 9 1 -0.000020892 -0.000006595 -0.000027856 10 1 -0.000229427 0.000011559 -0.000522744 11 8 -0.000217468 0.000000063 -0.005856578 12 16 0.001865706 0.000000004 -0.004557201 13 8 -0.000844292 0.000000075 -0.002622806 14 6 0.000354502 -0.002247087 0.004610468 15 1 -0.000029492 0.000069488 0.000893701 16 1 -0.000141009 -0.000766369 0.000489862 17 6 0.000354513 0.002247013 0.004610510 18 1 -0.000141009 0.000766365 0.000489872 19 1 -0.000029492 -0.000069500 0.000893704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856578 RMS 0.001791463 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 = 0.006347190 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 = 5.85986 # 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 -2.923590 0.697888 0.367209 2 6 0 -1.817860 1.415056 -0.116023 3 6 0 -0.689057 0.712807 -0.523984 4 6 0 -0.689056 -0.712803 -0.523990 5 6 0 -1.817857 -1.415057 -0.116032 6 6 0 -2.923589 -0.697894 0.367205 7 1 0 -3.781977 1.240986 0.761443 8 1 0 -1.826505 2.502972 -0.117229 9 1 0 -1.826500 -2.502973 -0.117245 10 1 0 -3.781974 -1.240997 0.761436 11 8 0 3.010176 0.000003 -0.251533 12 16 0 1.625250 0.000000 0.148556 13 8 0 1.348618 -0.000007 1.567446 14 6 0 0.682827 -1.286496 -0.687807 15 1 0 0.791619 -2.295494 -0.258557 16 1 0 0.978458 -1.403821 -1.746482 17 6 0 0.682825 1.286504 -0.687795 18 1 0 0.978457 1.403838 -1.746469 19 1 0 0.791616 2.295497 -0.258536 --------------------------------------------------------------------- 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 1.425610 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 3.417937 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 3.417938 3.877601 3.390789 2.158241 11 O 6.006619 5.032958 3.777121 3.777121 5.032957 12 S 4.607256 3.731942 2.513249 2.513249 3.731940 13 O 4.492147 3.855263 3.005712 3.005711 3.855260 14 C 4.249363 3.725420 2.430251 1.496002 2.568438 15 H 4.811933 4.538488 3.363440 2.183521 2.757689 16 H 4.910280 4.292302 2.958922 2.180045 3.236953 17 C 3.803385 2.568438 1.496002 2.430251 3.725420 18 H 4.493548 3.236953 2.180045 2.958923 4.292303 19 H 4.092269 2.757689 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 2.481983 4.314303 2.487679 0.000000 11 O 6.006618 6.978503 5.447603 5.447600 6.978502 12 S 4.607255 5.581558 4.272016 4.272014 5.581556 13 O 4.492146 5.339730 4.380005 4.379999 5.339727 14 C 3.803385 5.331320 4.580652 2.846414 4.694340 15 H 4.092270 5.870679 5.468073 2.630126 4.803135 16 H 4.493548 5.995534 5.077924 3.424957 5.383110 17 C 4.249363 4.694340 2.846415 4.580652 5.331319 18 H 4.910281 5.383110 3.424956 5.077925 5.995535 19 H 4.811932 4.803135 2.630128 5.468072 5.870678 11 12 13 14 15 11 O 0.000000 12 S 1.441558 0.000000 13 O 2.463628 1.445606 0.000000 14 C 2.694804 1.800760 2.680391 0.000000 15 H 3.192389 2.475879 2.985598 1.101893 0.000000 16 H 2.886775 2.445449 3.617987 1.105421 1.744681 17 C 2.694804 1.800760 2.680392 2.573000 3.609264 18 H 2.886775 2.445449 3.617988 2.906211 3.991723 19 H 3.192390 2.475879 2.985599 3.609264 4.590992 16 17 18 19 16 H 0.000000 17 C 2.906211 0.000000 18 H 2.807659 1.105421 0.000000 19 H 3.991723 1.101893 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): 2.3842371 0.7495387 0.6772133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290154568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834032617352E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.001620371 -0.000017978 -0.003076900 2 6 -0.000192599 0.000035143 0.000335416 3 6 0.000780041 0.000072861 0.003446425 4 6 0.000780029 -0.000072924 0.003446412 5 6 -0.000192648 -0.000035159 0.000335382 6 6 -0.001620393 0.000018009 -0.003076915 7 1 -0.000230072 -0.000010392 -0.000502845 8 1 -0.000023125 0.000002148 0.000008490 9 1 -0.000023133 -0.000002149 0.000008483 10 1 -0.000230076 0.000010398 -0.000502847 11 8 -0.000040478 0.000000052 -0.005432758 12 16 0.002233381 0.000000005 -0.003384349 13 8 0.000381349 0.000000061 -0.001804480 14 6 0.000165029 -0.001768989 0.003942557 15 1 -0.000033873 0.000071379 0.000730433 16 1 -0.000132113 -0.000609596 0.000427233 17 6 0.000165037 0.001768929 0.003942584 18 1 -0.000132113 0.000609592 0.000427240 19 1 -0.000033873 -0.000071388 0.000730435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432758 RMS 0.001561981 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 = 0.006618543 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 = 6.10384 # 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 -2.929021 0.697791 0.357507 2 6 0 -1.818718 1.415168 -0.114933 3 6 0 -0.686988 0.712953 -0.513643 4 6 0 -0.686987 -0.712949 -0.513648 5 6 0 -1.818715 -1.415168 -0.114942 6 6 0 -2.929020 -0.697797 0.357503 7 1 0 -3.791441 1.240882 0.742861 8 1 0 -1.827487 2.503086 -0.116440 9 1 0 -1.827482 -2.503087 -0.116456 10 1 0 -3.791438 -1.240893 0.742854 11 8 0 3.010212 0.000003 -0.264178 12 16 0 1.628053 0.000000 0.145069 13 8 0 1.350938 -0.000007 1.563901 14 6 0 0.683077 -1.291338 -0.675891 15 1 0 0.790421 -2.294814 -0.232296 16 1 0 0.974208 -1.424769 -1.733645 17 6 0 0.683076 1.291345 -0.675880 18 1 0 0.974207 1.424786 -1.733632 19 1 0 0.790418 2.294817 -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 1.425902 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395588 2.433225 2.788516 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 O 6.012311 5.034235 3.773568 3.773568 5.034234 12 S 4.615081 3.735041 2.510302 2.510302 3.735039 13 O 4.501151 3.855894 2.996271 2.996270 3.855891 14 C 4.251094 3.728113 2.433225 1.495972 2.566897 15 H 4.810177 4.537107 3.362820 2.182702 2.755928 16 H 4.910537 4.299523 2.969483 2.180515 3.228112 17 C 3.803609 2.566898 1.495972 2.433225 3.728112 18 H 4.487380 3.228112 2.180515 2.969484 4.299524 19 H 4.090546 2.755928 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 O 6.012311 6.986873 5.448907 5.448905 6.986872 12 S 4.615080 5.591785 4.274879 4.274876 5.591784 13 O 4.501149 5.353314 4.380800 4.380795 5.353312 14 C 3.803609 5.333509 4.584057 2.843275 4.694323 15 H 4.090546 5.869033 5.466874 2.628729 4.801573 16 H 4.487380 5.995848 5.088506 3.409918 5.373848 17 C 4.251094 4.694324 2.843276 4.584056 5.333508 18 H 4.910538 5.373848 3.409917 5.088507 5.995849 19 H 4.810176 4.801573 2.628730 5.466873 5.869031 11 12 13 14 15 11 O 0.000000 12 S 1.441473 0.000000 13 O 2.468818 1.445641 0.000000 14 C 2.693070 1.798474 2.670252 0.000000 15 H 3.192910 2.471883 2.967599 1.102390 0.000000 16 H 2.886974 2.446844 3.611880 1.105171 1.744937 17 C 2.693070 1.798474 2.670253 2.582683 3.615083 18 H 2.886973 2.446844 3.611881 2.929317 4.015372 19 H 3.192910 2.471883 2.967600 3.615083 4.589631 16 17 18 19 16 H 0.000000 17 C 2.929317 0.000000 18 H 2.849555 1.105171 0.000000 19 H 4.015372 1.102390 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): 2.3918922 0.7493132 0.6756501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470501560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184286858E-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 -0.001710850 -0.000010840 -0.002943591 2 6 -0.000348580 -0.000008139 0.000342773 3 6 0.000492251 0.000054944 0.002996272 4 6 0.000492237 -0.000054998 0.002996262 5 6 -0.000348616 0.000008125 0.000342737 6 6 -0.001710870 0.000010869 -0.002943606 7 1 -0.000225165 -0.000009583 -0.000480537 8 1 -0.000028309 -0.000000919 0.000029619 9 1 -0.000028316 0.000000918 0.000029614 10 1 -0.000225168 0.000009588 -0.000480539 11 8 0.000028952 0.000000041 -0.005012901 12 16 0.002376400 0.000000005 -0.002471269 13 8 0.001481448 0.000000049 -0.001140144 14 6 0.000031539 -0.001344974 0.003401609 15 1 -0.000032377 0.000068462 0.000597220 16 1 -0.000121870 -0.000476867 0.000368817 17 6 0.000031541 0.001344924 0.003401623 18 1 -0.000121871 0.000476863 0.000368822 19 1 -0.000032377 -0.000068470 0.000597221 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012901 RMS 0.001397346 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 = 0.006471606 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 = 6.34779 # 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 -2.935291 0.697702 0.347180 2 6 0 -1.820162 1.415180 -0.113771 3 6 0 -0.685583 0.713062 -0.503558 4 6 0 -0.685582 -0.713058 -0.503563 5 6 0 -1.820159 -1.415181 -0.113780 6 6 0 -2.935289 -0.697708 0.347176 7 1 0 -3.801802 1.240831 0.723190 8 1 0 -1.828819 2.503111 -0.114952 9 1 0 -1.828814 -2.503111 -0.114968 10 1 0 -3.801799 -1.240841 0.723184 11 8 0 3.010352 0.000003 -0.277184 12 16 0 1.631266 0.000000 0.142268 13 8 0 1.356225 -0.000007 1.561553 14 6 0 0.682950 -1.295392 -0.664380 15 1 0 0.789156 -2.293834 -0.208283 16 1 0 0.969769 -1.443019 -1.721229 17 6 0 0.682949 1.295399 -0.664368 18 1 0 0.969768 1.443036 -1.721215 19 1 0 0.789153 2.293837 -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 2.433161 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433162 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 O 6.018911 5.036199 3.770893 3.770893 5.036198 12 S 4.624091 3.739070 2.508652 2.508652 3.739068 13 O 4.514267 3.859909 2.990339 2.990338 3.859906 14 C 4.252922 3.730408 2.435700 1.495946 2.565749 15 H 4.809296 4.535885 3.362063 2.181947 2.754903 16 H 4.910243 4.305454 2.978522 2.180765 3.219994 17 C 3.804225 2.565749 1.495946 2.435700 3.730407 18 H 4.481435 3.219994 2.180765 2.978523 4.305455 19 H 4.089944 2.754903 2.181947 3.362062 4.535884 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418052 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314197 2.487668 0.000000 11 O 6.018910 6.996131 5.450637 5.450636 6.996130 12 S 4.624090 5.603156 4.278307 4.278305 5.603155 13 O 4.514266 5.371012 4.384150 4.384146 5.371010 14 C 3.804225 5.335802 4.586881 2.840669 4.694814 15 H 4.089945 5.868423 5.465636 2.627979 4.801384 16 H 4.481435 5.995508 5.097466 3.396460 5.365061 17 C 4.252922 4.694814 2.840670 4.586881 5.335801 18 H 4.910244 5.365061 3.396459 5.097467 5.995509 19 H 4.809295 4.801384 2.627981 5.465635 5.868422 11 12 13 14 15 11 O 0.000000 12 S 1.441464 0.000000 13 O 2.473275 1.445689 0.000000 14 C 2.691611 1.796671 2.661973 0.000000 15 H 3.193767 2.468544 2.952208 1.102810 0.000000 16 H 2.886444 2.447959 3.606700 1.104983 1.745139 17 C 2.691611 1.796671 2.661974 2.590791 3.619653 18 H 2.886443 2.447959 3.606701 2.949263 4.035564 19 H 3.193767 2.468544 2.952209 3.619653 4.587671 16 17 18 19 16 H 0.000000 17 C 2.949263 0.000000 18 H 2.886055 1.104983 0.000000 19 H 4.035564 1.102810 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): 2.3991933 0.7485500 0.6738214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309175399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849502418326E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744859 -0.000005170 -0.002814855 2 6 -0.000472273 -0.000033185 0.000313337 3 6 0.000271449 0.000040958 0.002646801 4 6 0.000271442 -0.000041002 0.002646796 5 6 -0.000472304 0.000033174 0.000313305 6 6 -0.001744876 0.000005195 -0.002814874 7 1 -0.000216797 -0.000009050 -0.000457565 8 1 -0.000034851 -0.000002910 0.000038197 9 1 -0.000034857 0.000002910 0.000038192 10 1 -0.000216800 0.000009055 -0.000457568 11 8 0.000032035 0.000000033 -0.004638477 12 16 0.002392933 0.000000006 -0.001765422 13 8 0.002389441 0.000000040 -0.000620427 14 6 -0.000068034 -0.001004879 0.002975885 15 1 -0.000029792 0.000061576 0.000493159 16 1 -0.000112017 -0.000371555 0.000317231 17 6 -0.000068032 0.001004837 0.002975891 18 1 -0.000112017 0.000371551 0.000317235 19 1 -0.000029792 -0.000061582 0.000493159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638477 RMS 0.001287275 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 = 0.005934017 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 = 6.59176 # 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 -2.942143 0.697623 0.336461 2 6 0 -1.822139 1.415127 -0.112673 3 6 0 -0.684791 0.713136 -0.493807 4 6 0 -0.684790 -0.713132 -0.493812 5 6 0 -1.822136 -1.415128 -0.112682 6 6 0 -2.942142 -0.697629 0.336457 7 1 0 -3.812692 1.240817 0.702921 8 1 0 -1.830556 2.503074 -0.113159 9 1 0 -1.830552 -2.503075 -0.113175 10 1 0 -3.812689 -1.240827 0.702914 11 8 0 3.010466 0.000003 -0.290305 12 16 0 1.634717 0.000000 0.140124 13 8 0 1.364295 -0.000007 1.560338 14 6 0 0.682485 -1.298675 -0.653361 15 1 0 0.787865 -2.292655 -0.186610 16 1 0 0.965234 -1.458554 -1.709398 17 6 0 0.682484 1.298682 -0.653349 18 1 0 0.965233 1.458571 -1.709385 19 1 0 0.787862 2.292657 -0.186589 --------------------------------------------------------------------- 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 2.159063 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159063 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 O 6.026032 5.038670 3.768938 3.768938 5.038669 12 S 4.633884 3.743841 2.508097 2.508096 3.743840 13 O 4.531002 3.867160 2.987781 2.987780 3.867158 14 C 4.254749 3.732319 2.437680 1.495914 2.564960 15 H 4.809192 4.534890 3.361229 2.181279 2.754564 16 H 4.909403 4.310107 2.986048 2.180798 3.212603 17 C 3.805117 2.564961 1.495914 2.437680 3.732319 18 H 4.475725 3.212603 2.180798 2.986049 4.310108 19 H 4.090312 2.754564 2.181279 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 O 6.026032 7.005826 5.452728 5.452726 7.005825 12 S 4.633883 5.615215 4.282249 4.282247 5.615214 13 O 4.531000 5.392217 4.390112 4.390107 5.392215 14 C 3.805117 5.338084 4.589172 2.838615 4.695681 15 H 4.090312 5.868714 5.464480 2.627884 4.802363 16 H 4.475725 5.994536 5.104794 3.384578 5.356790 17 C 4.254748 4.695681 2.838615 4.589171 5.338083 18 H 4.909404 5.356790 3.384577 5.104795 5.994537 19 H 4.809191 4.802362 2.627885 5.464479 5.868713 11 12 13 14 15 11 O 0.000000 12 S 1.441510 0.000000 13 O 2.476844 1.445730 0.000000 14 C 2.690329 1.795250 2.655535 0.000000 15 H 3.194838 2.465802 2.939444 1.103158 0.000000 16 H 2.885167 2.448739 3.602469 1.104864 1.745299 17 C 2.690329 1.795250 2.655535 2.597357 3.623072 18 H 2.885167 2.448739 3.602470 2.966065 4.052406 19 H 3.194838 2.465802 2.939445 3.623072 4.585312 16 17 18 19 16 H 0.000000 17 C 2.966064 0.000000 18 H 2.917125 1.104864 0.000000 19 H 4.052406 1.103158 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): 2.4060366 0.7473368 0.6718010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856255017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856242862037E-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 -0.001736504 -0.000000900 -0.002692505 2 6 -0.000563778 -0.000045797 0.000262671 3 6 0.000108657 0.000029913 0.002377873 4 6 0.000108650 -0.000029950 0.002377867 5 6 -0.000563803 0.000045788 0.000262641 6 6 -0.001736521 0.000000922 -0.002692526 7 1 -0.000206784 -0.000008591 -0.000434888 8 1 -0.000041272 -0.000004034 0.000038328 9 1 -0.000041276 0.000004033 0.000038323 10 1 -0.000206787 0.000008595 -0.000434892 11 8 -0.000002216 0.000000027 -0.004327373 12 16 0.002344107 0.000000006 -0.001228648 13 8 0.003082658 0.000000033 -0.000234395 14 6 -0.000141620 -0.000749032 0.002653377 15 1 -0.000027780 0.000053535 0.000415298 16 1 -0.000103165 -0.000292381 0.000275087 17 6 -0.000141620 0.000748996 0.002653376 18 1 -0.000103166 0.000292378 0.000275089 19 1 -0.000027780 -0.000053540 0.000415297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327373 RMS 0.001216404 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 = 0.005224017 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 = 6.83581 # 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 -2.949328 0.697556 0.325563 2 6 0 -1.824552 1.415037 -0.111737 3 6 0 -0.684515 0.713179 -0.484428 4 6 0 -0.684514 -0.713175 -0.484433 5 6 0 -1.824550 -1.415038 -0.111747 6 6 0 -2.949326 -0.697562 0.325558 7 1 0 -3.823778 1.240829 0.682476 8 1 0 -1.832688 2.503001 -0.111379 9 1 0 -1.832684 -2.503002 -0.111396 10 1 0 -3.823775 -1.240839 0.682469 11 8 0 3.010458 0.000003 -0.303384 12 16 0 1.638278 0.000000 0.138560 13 8 0 1.374697 -0.000007 1.560083 14 6 0 0.681739 -1.301293 -0.642826 15 1 0 0.786548 -2.291362 -0.167044 16 1 0 0.960692 -1.471694 -1.698170 17 6 0 0.681738 1.301299 -0.642814 18 1 0 0.960691 1.471711 -1.698156 19 1 0 0.786545 2.291364 -0.167023 --------------------------------------------------------------------- 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 O 6.033341 5.041466 3.767522 3.767522 5.041465 12 S 4.644102 3.749156 2.508406 2.508406 3.749155 13 O 4.550585 3.877180 2.988145 2.988144 3.877178 14 C 4.256503 3.733898 2.439228 1.495867 2.564463 15 H 4.809684 4.534126 3.360361 2.180696 2.754784 16 H 4.908094 4.313649 2.992247 2.180644 3.205857 17 C 3.806165 2.564463 1.495867 2.439228 3.733898 18 H 4.470234 3.205856 2.180644 2.992248 4.313650 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 O 6.033341 7.015579 5.455083 5.455082 7.015578 12 S 4.644101 5.627570 4.286617 4.286615 5.627570 13 O 4.550584 5.416087 4.398426 4.398422 5.416085 14 C 3.806166 5.340271 4.591016 2.837049 4.696778 15 H 4.091407 5.869681 5.463462 2.628357 4.804201 16 H 4.470234 5.993029 5.110683 3.374077 5.349005 17 C 4.256503 4.696777 2.837049 4.591016 5.340270 18 H 4.908095 5.349005 3.374075 5.110684 5.993030 19 H 4.809683 4.804201 2.628358 5.463461 5.869680 11 12 13 14 15 11 O 0.000000 12 S 1.441594 0.000000 13 O 2.479561 1.445753 0.000000 14 C 2.689149 1.794127 2.650724 0.000000 15 H 3.196048 2.463571 2.929026 1.103445 0.000000 16 H 2.883204 2.449200 3.599093 1.104808 1.745431 17 C 2.689149 1.794127 2.650725 2.602592 3.625542 18 H 2.883203 2.449200 3.599093 2.980115 4.066368 19 H 3.196048 2.463571 2.929027 3.625542 4.582727 16 17 18 19 16 H 0.000000 17 C 2.980114 0.000000 18 H 2.943405 1.104808 0.000000 19 H 4.066368 1.103445 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): 2.4123762 0.7457838 0.6696620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175602421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862587815702E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.001700025 0.000002231 -0.002578003 2 6 -0.000626619 -0.000051135 0.000203639 3 6 -0.000007471 0.000021216 0.002169263 4 6 -0.000007477 -0.000021248 0.002169259 5 6 -0.000626640 0.000051128 0.000203610 6 6 -0.001700039 -0.000002211 -0.002578022 7 1 -0.000196292 -0.000008090 -0.000413170 8 1 -0.000046660 -0.000004541 0.000033801 9 1 -0.000046664 0.000004540 0.000033797 10 1 -0.000196294 0.000008094 -0.000413173 11 8 -0.000055267 0.000000022 -0.004078474 12 16 0.002265567 0.000000007 -0.000827824 13 8 0.003575974 0.000000027 0.000038209 14 6 -0.000193934 -0.000564925 0.002416448 15 1 -0.000026675 0.000046549 0.000358945 16 1 -0.000095437 -0.000235242 0.000243154 17 6 -0.000193934 0.000564893 0.002416444 18 1 -0.000095437 0.000235238 0.000243155 19 1 -0.000026675 -0.000046553 0.000358944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078474 RMS 0.001169273 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 = 0.004583322 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 = 7.07995 # 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 -2.956649 0.697500 0.314631 2 6 0 -1.827299 1.414926 -0.111014 3 6 0 -0.684644 0.713195 -0.475413 4 6 0 -0.684643 -0.713192 -0.475419 5 6 0 -1.827296 -1.414927 -0.111024 6 6 0 -2.956648 -0.697506 0.314627 7 1 0 -3.834821 1.240856 0.662137 8 1 0 -1.835162 2.502906 -0.109811 9 1 0 -1.835158 -2.502907 -0.109827 10 1 0 -3.834818 -1.240865 0.662129 11 8 0 3.010272 0.000003 -0.316357 12 16 0 1.641863 0.000000 0.137475 13 8 0 1.386905 -0.000007 1.560572 14 6 0 0.680775 -1.303387 -0.632692 15 1 0 0.785192 -2.290007 -0.149164 16 1 0 0.956208 -1.482931 -1.687442 17 6 0 0.680773 1.303393 -0.632681 18 1 0 0.956207 1.482948 -1.687429 19 1 0 0.785189 2.290009 -0.149143 --------------------------------------------------------------------- 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 O 6.040596 5.044429 3.766476 3.766476 5.044428 12 S 4.654482 3.754843 2.509365 2.509364 3.754842 13 O 4.572236 3.889388 2.990854 2.990853 3.889386 14 C 4.258148 3.735211 2.440432 1.495804 2.564176 15 H 4.810580 4.533551 3.359475 2.180184 2.755415 16 H 4.906428 4.316319 2.997396 2.180342 3.199628 17 C 3.807276 2.564177 1.495804 2.440432 3.735211 18 H 4.464932 3.199627 2.180342 2.997396 4.316320 19 H 4.092984 2.755415 2.180184 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 O 6.040595 7.025130 5.457601 5.457601 7.025130 12 S 4.654482 5.639952 4.291316 4.291314 5.639951 13 O 4.572235 5.441814 4.408681 4.408677 5.441812 14 C 3.807276 5.342317 4.592517 2.835869 4.697984 15 H 4.092985 5.871091 5.462583 2.629278 4.806598 16 H 4.464932 5.991118 5.115425 3.364661 5.341631 17 C 4.258148 4.697984 2.835870 4.592516 5.342317 18 H 4.906429 5.341630 3.364660 5.115426 5.991119 19 H 4.810579 4.806598 2.629279 5.462582 5.871090 11 12 13 14 15 11 O 0.000000 12 S 1.441703 0.000000 13 O 2.481568 1.445756 0.000000 14 C 2.688020 1.793227 2.647230 0.000000 15 H 3.197355 2.461743 2.920506 1.103685 0.000000 16 H 2.880651 2.449394 3.596410 1.104807 1.745542 17 C 2.688019 1.793228 2.647231 2.606780 3.627287 18 H 2.880650 2.449394 3.596410 2.991988 4.078074 19 H 3.197355 2.461743 2.920507 3.627287 4.580015 16 17 18 19 16 H 0.000000 17 C 2.991988 0.000000 18 H 2.965879 1.104807 0.000000 19 H 4.078074 1.103685 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): 2.4182289 0.7439954 0.6674622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329990408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868650798085E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.001646503 0.000004493 -0.002472007 2 6 -0.000665943 -0.000052790 0.000144804 3 6 -0.000088265 0.000014482 0.002004237 4 6 -0.000088269 -0.000014509 0.002004233 5 6 -0.000665961 0.000052784 0.000144777 6 6 -0.001646513 -0.000004476 -0.002472023 7 1 -0.000185854 -0.000007554 -0.000392865 8 1 -0.000050676 -0.000004685 0.000027304 9 1 -0.000050679 0.000004684 0.000027301 10 1 -0.000185855 0.000007557 -0.000392869 11 8 -0.000116366 0.000000019 -0.003880775 12 16 0.002175721 0.000000007 -0.000532705 13 8 0.003904185 0.000000022 0.000221760 14 6 -0.000229471 -0.000436386 0.002245103 15 1 -0.000026336 0.000041425 0.000319036 16 1 -0.000088704 -0.000195168 0.000220279 17 6 -0.000229470 0.000436357 0.002245097 18 1 -0.000088704 0.000195165 0.000220279 19 1 -0.000026336 -0.000041428 0.000319035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904185 RMS 0.001134472 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 = 0.004116783 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 = 7.32415 # 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 -2.963979 0.697454 0.303747 2 6 0 -1.830285 1.414804 -0.110517 3 6 0 -0.685077 0.713190 -0.466728 4 6 0 -0.685077 -0.713187 -0.466734 5 6 0 -1.830283 -1.414805 -0.110526 6 6 0 -2.963978 -0.697460 0.303743 7 1 0 -3.845679 1.240891 0.642046 8 1 0 -1.837910 2.502799 -0.108546 9 1 0 -1.837906 -2.502800 -0.108563 10 1 0 -3.845677 -1.240901 0.642039 11 8 0 3.009874 0.000003 -0.329220 12 16 0 1.645425 0.000000 0.136767 13 8 0 1.400450 -0.000007 1.561601 14 6 0 0.679648 -1.305095 -0.622850 15 1 0 0.783780 -2.288608 -0.132511 16 1 0 0.951825 -1.492770 -1.677070 17 6 0 0.679646 1.305101 -0.622838 18 1 0 0.951823 1.492786 -1.677057 19 1 0 0.783777 2.288610 -0.132490 --------------------------------------------------------------------- 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 1.394914 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 O 6.047645 5.047439 3.765662 3.765662 5.047439 12 S 4.664861 3.760768 2.510794 2.510793 3.760767 13 O 4.595312 3.903244 2.995362 2.995361 3.903242 14 C 4.259672 3.736322 2.441377 1.495727 2.564033 15 H 4.811714 4.533110 3.358577 2.179724 2.756328 16 H 4.904512 4.318358 3.001772 2.179934 3.193785 17 C 3.808386 2.564033 1.495727 2.441377 3.736321 18 H 4.459781 3.193785 2.179934 3.001773 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 O 6.047645 7.034329 5.460192 5.460191 7.034328 12 S 4.664861 5.652198 4.296254 4.296252 5.652197 13 O 4.595310 5.468755 4.420452 4.420449 5.468753 14 C 3.808386 5.344211 4.593763 2.834971 4.699215 15 H 4.094846 5.872751 5.461815 2.630530 4.809313 16 H 4.459781 5.988927 5.119322 3.356035 5.334578 17 C 4.259671 4.699215 2.834972 4.593763 5.344211 18 H 4.904513 5.334578 3.356034 5.119324 5.988928 19 H 4.811713 4.809313 2.630531 5.461813 5.872750 11 12 13 14 15 11 O 0.000000 12 S 1.441828 0.000000 13 O 2.483034 1.445741 0.000000 14 C 2.686905 1.792489 2.644738 0.000000 15 H 3.198739 2.460218 2.913417 1.103891 0.000000 16 H 2.877610 2.449378 3.594246 1.104845 1.745640 17 C 2.686905 1.792489 2.644738 2.610196 3.628500 18 H 2.877610 2.449377 3.594246 3.002261 4.088130 19 H 3.198739 2.460218 2.913417 3.628500 4.577219 16 17 18 19 16 H 0.000000 17 C 3.002261 0.000000 18 H 2.985557 1.104845 0.000000 19 H 4.088130 1.103891 1.745640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236458 0.7420553 0.6652417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371626491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496163570E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583460 0.000006156 -0.002374394 2 6 -0.000687035 -0.000052801 0.000090831 3 6 -0.000143357 0.000009348 0.001870371 4 6 -0.000143361 -0.000009371 0.001870368 5 6 -0.000687049 0.000052796 0.000090808 6 6 -0.001583470 -0.000006140 -0.002374410 7 1 -0.000175673 -0.000007030 -0.000374186 8 1 -0.000053335 -0.000004654 0.000020432 9 1 -0.000053337 0.000004654 0.000020429 10 1 -0.000175674 0.000007033 -0.000374189 11 8 -0.000179789 0.000000016 -0.003720997 12 16 0.002083109 0.000000006 -0.000317461 13 8 0.004105823 0.000000020 0.000339067 14 6 -0.000252415 -0.000348376 0.002121147 15 1 -0.000026506 0.000038047 0.000291094 16 1 -0.000082775 -0.000167590 0.000204428 17 6 -0.000252415 0.000348351 0.002121140 18 1 -0.000082775 0.000167587 0.000204429 19 1 -0.000026506 -0.000038050 0.000291092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105823 RMS 0.001105248 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 = 0.003814677 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 = 7.56841 # 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 -2.971240 0.697417 0.292944 2 6 0 -1.833438 1.414676 -0.110235 3 6 0 -0.685735 0.713167 -0.458327 4 6 0 -0.685734 -0.713164 -0.458332 5 6 0 -1.833436 -1.414677 -0.110245 6 6 0 -2.971239 -0.697422 0.292939 7 1 0 -3.856279 1.240932 0.622255 8 1 0 -1.840865 2.502684 -0.107609 9 1 0 -1.840861 -2.502685 -0.107626 10 1 0 -3.856277 -1.240942 0.622248 11 8 0 3.009250 0.000003 -0.341997 12 16 0 1.648939 0.000000 0.136349 13 8 0 1.414963 -0.000006 1.563002 14 6 0 0.678402 -1.306532 -0.613191 15 1 0 0.782301 -2.287171 -0.116681 16 1 0 0.947562 -1.501642 -1.666908 17 6 0 0.678400 1.306538 -0.613179 18 1 0 0.947561 1.501658 -1.666895 19 1 0 0.782298 2.287173 -0.116660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405865 1.404139 7 H 1.089564 2.158383 3.390950 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 3.390950 2.158383 11 O 6.054403 5.050410 3.764977 3.764977 5.050410 12 S 4.675143 3.766837 2.512558 2.512558 3.766836 13 O 4.619332 3.918311 3.001220 3.001219 3.918309 14 C 4.261077 3.737282 2.442138 1.495638 2.563977 15 H 4.812965 4.532748 3.357661 2.179301 2.757421 16 H 4.902437 4.319965 3.005613 2.179452 3.188215 17 C 3.809457 2.563977 1.495638 2.442138 3.737282 18 H 4.454747 3.188215 2.179452 3.005613 4.319966 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 O 6.054403 7.043095 5.462780 5.462779 7.043094 12 S 4.675143 5.664225 4.301357 4.301355 5.664224 13 O 4.619331 5.496447 4.433375 4.433372 5.496446 14 C 3.809457 5.345955 4.594828 2.834266 4.700417 15 H 4.096847 5.874519 5.461117 2.632016 4.812174 16 H 4.454747 5.986558 5.122632 3.347947 5.327764 17 C 4.261076 4.700417 2.834266 4.594827 5.345955 18 H 4.902438 5.327764 3.347946 5.122634 5.986559 19 H 4.812964 4.812174 2.632017 5.461116 5.874518 11 12 13 14 15 11 O 0.000000 12 S 1.441965 0.000000 13 O 2.484104 1.445712 0.000000 14 C 2.685784 1.791864 2.642981 0.000000 15 H 3.200193 2.458910 2.907356 1.104070 0.000000 16 H 2.874175 2.449203 3.592450 1.104914 1.745730 17 C 2.685783 1.791865 2.642981 2.613069 3.629332 18 H 2.874175 2.449203 3.592450 3.011422 4.097035 19 H 3.200193 2.458910 2.907357 3.629332 4.574345 16 17 18 19 16 H 0.000000 17 C 3.011422 0.000000 18 H 3.003299 1.104914 0.000000 19 H 4.097035 1.104070 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): 2.4286876 0.7400249 0.6630259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5340004622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880158720265E-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 -0.001515727 0.000007383 -0.002284532 2 6 -0.000694458 -0.000052164 0.000043680 3 6 -0.000180162 0.000005492 0.001758944 4 6 -0.000180165 -0.000005513 0.001758940 5 6 -0.000694471 0.000052159 0.000043657 6 6 -0.001515736 -0.000007368 -0.002284548 7 1 -0.000165826 -0.000006555 -0.000357130 8 1 -0.000054818 -0.000004553 0.000014003 9 1 -0.000054820 0.000004552 0.000013999 10 1 -0.000165827 0.000006558 -0.000357133 11 8 -0.000242529 0.000000014 -0.003587531 12 16 0.001991328 0.000000005 -0.000161360 13 8 0.004214611 0.000000018 0.000408678 14 6 -0.000266265 -0.000288811 0.002030018 15 1 -0.000026945 0.000036003 0.000271558 16 1 -0.000077490 -0.000148834 0.000193595 17 6 -0.000266264 0.000288787 0.002030010 18 1 -0.000077491 0.000148831 0.000193595 19 1 -0.000026945 -0.000036005 0.000271556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214611 RMS 0.001078175 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 = 0.003630784 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 = 7.81268 # 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 -2.978387 0.697387 0.282229 2 6 0 -1.836701 1.414544 -0.110150 3 6 0 -0.686556 0.713131 -0.450165 4 6 0 -0.686555 -0.713128 -0.450170 5 6 0 -1.836699 -1.414545 -0.110160 6 6 0 -2.978386 -0.697392 0.282225 7 1 0 -3.866589 1.240977 0.602765 8 1 0 -1.843970 2.502564 -0.106987 9 1 0 -1.843966 -2.502565 -0.107005 10 1 0 -3.866587 -1.240986 0.602757 11 8 0 3.008390 0.000003 -0.354714 12 16 0 1.652393 0.000000 0.136152 13 8 0 1.430174 -0.000006 1.564646 14 6 0 0.677070 -1.307784 -0.603629 15 1 0 0.780748 -2.285691 -0.101356 16 1 0 0.943428 -1.509880 -1.656835 17 6 0 0.677068 1.307790 -0.603617 18 1 0 0.943427 1.509896 -1.656822 19 1 0 0.780745 2.285693 -0.101336 --------------------------------------------------------------------- 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 O 6.060820 5.053280 3.764344 3.764344 5.053280 12 S 4.685276 3.772980 2.514559 2.514559 3.772979 13 O 4.643959 3.934255 3.008084 3.008084 3.934253 14 C 4.262372 3.738132 2.442770 1.495539 2.563970 15 H 4.814248 4.532423 3.356722 2.178900 2.758623 16 H 4.900268 4.321296 3.009099 2.178921 3.182829 17 C 3.810468 2.563970 1.495539 2.442770 3.738132 18 H 4.449799 3.182828 2.178921 3.009100 4.321297 19 H 4.098892 2.758623 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 O 6.060820 7.051392 5.465307 5.465306 7.051391 12 S 4.685276 5.675995 4.306564 4.306563 5.675994 13 O 4.643958 5.524577 4.447160 4.447157 5.524576 14 C 3.810469 5.347560 4.595763 2.833683 4.701558 15 H 4.098892 5.876301 5.460454 2.633665 4.815071 16 H 4.449799 5.984085 5.125555 3.340204 5.321119 17 C 4.262372 4.701558 2.833683 4.595763 5.347560 18 H 4.900269 5.321119 3.340203 5.125557 5.984086 19 H 4.814248 4.815071 2.633666 5.460453 5.876300 11 12 13 14 15 11 O 0.000000 12 S 1.442109 0.000000 13 O 2.484896 1.445674 0.000000 14 C 2.684645 1.791321 2.641753 0.000000 15 H 3.201715 2.457755 2.902011 1.104233 0.000000 16 H 2.870425 2.448913 3.590902 1.105004 1.745813 17 C 2.684645 1.791321 2.641754 2.615573 3.629893 18 H 2.870424 2.448913 3.590902 3.019848 4.105170 19 H 3.201715 2.457755 2.902012 3.629893 4.571384 16 17 18 19 16 H 0.000000 17 C 3.019847 0.000000 18 H 3.019776 1.105004 0.000000 19 H 4.105170 1.104233 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): 2.4334103 0.7379473 0.6608308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263595999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657171397E-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 -0.001446265 0.000008346 -0.002201526 2 6 -0.000691926 -0.000051304 0.000003768 3 6 -0.000204122 0.000002624 0.001663947 4 6 -0.000204124 -0.000002643 0.001663943 5 6 -0.000691937 0.000051301 0.000003748 6 6 -0.001446274 -0.000008331 -0.002201541 7 1 -0.000156366 -0.000006142 -0.000341596 8 1 -0.000055348 -0.000004438 0.000008351 9 1 -0.000055350 0.000004438 0.000008348 10 1 -0.000156367 0.000006144 -0.000341599 11 8 -0.000303097 0.000000013 -0.003471513 12 16 0.001901882 0.000000004 -0.000048582 13 8 0.004257009 0.000000017 0.000444576 14 6 -0.000273639 -0.000248768 0.001960910 15 1 -0.000027495 0.000034907 0.000257753 16 1 -0.000072723 -0.000136119 0.000186179 17 6 -0.000273639 0.000248746 0.001960903 18 1 -0.000072724 0.000136116 0.000186179 19 1 -0.000027495 -0.000034909 0.000257751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257009 RMS 0.001051727 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 = 0.003529146 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 = 8.05697 # 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 -2.985396 0.697363 0.271598 2 6 0 -1.840031 1.414408 -0.110240 3 6 0 -0.687495 0.713084 -0.442203 4 6 0 -0.687494 -0.713081 -0.442208 5 6 0 -1.840029 -1.414409 -0.110250 6 6 0 -2.985395 -0.697369 0.271594 7 1 0 -3.876599 1.241023 0.583551 8 1 0 -1.847178 2.502440 -0.106652 9 1 0 -1.847174 -2.502441 -0.106670 10 1 0 -3.876597 -1.241032 0.583543 11 8 0 3.007293 0.000003 -0.367393 12 16 0 1.655783 0.000000 0.136123 13 8 0 1.445887 -0.000006 1.566434 14 6 0 0.675676 -1.308914 -0.594097 15 1 0 0.779118 -2.284161 -0.086302 16 1 0 0.939422 -1.517729 -1.646760 17 6 0 0.675675 1.308920 -0.594086 18 1 0 0.939421 1.517745 -1.646747 19 1 0 0.779115 2.284163 -0.086282 --------------------------------------------------------------------- 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 O 6.066872 5.056008 3.763713 3.763713 5.056007 12 S 4.695232 3.779148 2.516724 2.516724 3.779147 13 O 4.668961 3.950831 3.015699 3.015698 3.950829 14 C 4.263570 3.738901 2.443314 1.495433 2.563983 15 H 4.815511 4.532100 3.355756 2.178512 2.759886 16 H 4.898054 4.322463 3.012366 2.178362 3.177560 17 C 3.811410 2.563983 1.495433 2.443314 3.738901 18 H 4.444914 3.177559 2.178362 3.012366 4.322464 19 H 4.100921 2.759886 2.178511 3.355756 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 O 6.066872 7.059206 5.467729 5.467728 7.059206 12 S 4.695232 5.687493 4.311830 4.311829 5.687492 13 O 4.668960 5.552933 4.461584 4.461581 5.552932 14 C 3.811410 5.349041 4.596609 2.833173 4.702620 15 H 4.100922 5.878038 5.459798 2.635426 4.817935 16 H 4.444914 5.981560 5.128239 3.332665 5.314589 17 C 4.263569 4.702620 2.833173 4.596609 5.349041 18 H 4.898054 5.314589 3.332664 5.128240 5.981561 19 H 4.815510 4.817934 2.635427 5.459797 5.878037 11 12 13 14 15 11 O 0.000000 12 S 1.442258 0.000000 13 O 2.485494 1.445630 0.000000 14 C 2.683486 1.790834 2.640902 0.000000 15 H 3.203308 2.456707 2.897151 1.104384 0.000000 16 H 2.866423 2.448540 3.589514 1.105108 1.745893 17 C 2.683485 1.790834 2.640902 2.617834 3.630258 18 H 2.866422 2.448540 3.589514 3.027810 4.112806 19 H 3.203308 2.456707 2.897151 3.630258 4.568324 16 17 18 19 16 H 0.000000 17 C 3.027810 0.000000 18 H 3.035475 1.105108 0.000000 19 H 4.112806 1.104384 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): 2.4378611 0.7358523 0.6586661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162485147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891001913178E-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 -0.001376936 0.000009102 -0.002124443 2 6 -0.000682248 -0.000050386 -0.000029311 3 6 -0.000219089 0.000000520 0.001581227 4 6 -0.000219091 -0.000000538 0.001581224 5 6 -0.000682257 0.000050383 -0.000029330 6 6 -0.001376943 -0.000009088 -0.002124456 7 1 -0.000147311 -0.000005792 -0.000327407 8 1 -0.000055141 -0.000004326 0.000003575 9 1 -0.000055143 0.000004325 0.000003572 10 1 -0.000147312 0.000005795 -0.000327410 11 8 -0.000360615 0.000000012 -0.003366721 12 16 0.001815292 0.000000004 0.000032708 13 8 0.004252640 0.000000015 0.000456952 14 6 -0.000276481 -0.000221841 0.001906145 15 1 -0.000028039 0.000034456 0.000247755 16 1 -0.000068404 -0.000127465 0.000181016 17 6 -0.000276480 0.000221820 0.001906137 18 1 -0.000068404 0.000127462 0.000181016 19 1 -0.000028038 -0.000034458 0.000247753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252640 RMS 0.001025329 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 = 0.003483975 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 = 8.30127 # 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 -2.992254 0.697345 0.261042 2 6 0 -1.843398 1.414271 -0.110482 3 6 0 -0.688520 0.713028 -0.434407 4 6 0 -0.688520 -0.713025 -0.434413 5 6 0 -1.843395 -1.414272 -0.110492 6 6 0 -2.992253 -0.697350 0.261037 7 1 0 -3.886311 1.241070 0.564583 8 1 0 -1.850452 2.502313 -0.106568 9 1 0 -1.850448 -2.502314 -0.106586 10 1 0 -3.886309 -1.241079 0.564574 11 8 0 3.005956 0.000004 -0.380053 12 16 0 1.659105 0.000000 0.136221 13 8 0 1.461963 -0.000006 1.568299 14 6 0 0.674237 -1.309966 -0.584551 15 1 0 0.777412 -2.282574 -0.071356 16 1 0 0.935539 -1.525363 -1.636617 17 6 0 0.674236 1.309972 -0.584539 18 1 0 0.935538 1.525379 -1.636603 19 1 0 0.777409 2.282575 -0.071336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406467 1.404238 7 H 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 O 6.072546 5.058562 3.763046 3.763046 5.058562 12 S 4.704999 3.785307 2.519002 2.519002 3.785306 13 O 4.694175 3.967858 3.023877 3.023876 3.967856 14 C 4.264679 3.739612 2.443800 1.495321 2.563998 15 H 4.816720 4.531758 3.354757 2.178129 2.761179 16 H 4.895825 4.323543 3.015506 2.177786 3.172361 17 C 3.812279 2.563998 1.495321 2.443800 3.739611 18 H 4.440073 3.172361 2.177787 3.015506 4.323544 19 H 4.102901 2.761179 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 O 6.072546 7.066536 5.470013 5.470013 7.066536 12 S 4.704998 5.698718 4.317118 4.317117 5.698718 13 O 4.694174 5.581376 4.476480 4.476478 5.581374 14 C 3.812279 5.350411 4.597390 2.832698 4.703596 15 H 4.102901 5.879693 5.459125 2.637267 4.820728 16 H 4.440073 5.979019 5.130787 3.325230 5.308134 17 C 4.264679 4.703596 2.832698 4.597390 5.350410 18 H 4.895825 5.308133 3.325229 5.130788 5.979020 19 H 4.816719 4.820727 2.637268 5.459124 5.879693 11 12 13 14 15 11 O 0.000000 12 S 1.442410 0.000000 13 O 2.485958 1.445584 0.000000 14 C 2.682304 1.790388 2.640316 0.000000 15 H 3.204974 2.455731 2.892610 1.104527 0.000000 16 H 2.862223 2.448108 3.588219 1.105223 1.745971 17 C 2.682304 1.790388 2.640316 2.619939 3.630480 18 H 2.862223 2.448108 3.588220 3.035502 4.120134 19 H 3.204974 2.455731 2.892610 3.630480 4.565149 16 17 18 19 16 H 0.000000 17 C 3.035502 0.000000 18 H 3.050742 1.105223 0.000000 19 H 4.120134 1.104527 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): 2.4420776 0.7337598 0.6565377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050700426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199162628E-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 -0.001308850 0.000009697 -0.002052393 2 6 -0.000667543 -0.000049461 -0.000056304 3 6 -0.000227778 -0.000000989 0.001507876 4 6 -0.000227780 0.000000973 0.001507873 5 6 -0.000667552 0.000049459 -0.000056322 6 6 -0.001308856 -0.000009683 -0.002052405 7 1 -0.000138670 -0.000005503 -0.000314380 8 1 -0.000054382 -0.000004221 -0.000000361 9 1 -0.000054383 0.000004221 -0.000000363 10 1 -0.000138671 0.000005505 -0.000314382 11 8 -0.000414638 0.000000011 -0.003268953 12 16 0.001731752 0.000000003 0.000091139 13 8 0.004215649 0.000000014 0.000453082 14 6 -0.000276164 -0.000203592 0.001860442 15 1 -0.000028509 0.000034436 0.000240213 16 1 -0.000064476 -0.000121474 0.000177296 17 6 -0.000276163 0.000203571 0.001860435 18 1 -0.000064477 0.000121471 0.000177296 19 1 -0.000028508 -0.000034438 0.000240211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215649 RMS 0.000998833 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 = 0.003479522 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 = 8.54557 # 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 -2.998957 0.697331 0.250548 2 6 0 -1.846777 1.414132 -0.110855 3 6 0 -0.689609 0.712966 -0.426752 4 6 0 -0.689608 -0.712963 -0.426757 5 6 0 -1.846775 -1.414133 -0.110865 6 6 0 -2.998955 -0.697336 0.250544 7 1 0 -3.895733 1.241117 0.545826 8 1 0 -1.853762 2.502184 -0.106701 9 1 0 -1.853759 -2.502185 -0.106718 10 1 0 -3.895731 -1.241126 0.545817 11 8 0 3.004382 0.000004 -0.392702 12 16 0 1.662360 0.000000 0.136415 13 8 0 1.478304 -0.000006 1.570186 14 6 0 0.672765 -1.310971 -0.574957 15 1 0 0.775634 -2.280922 -0.056404 16 1 0 0.931772 -1.532899 -1.626361 17 6 0 0.672764 1.310977 -0.574946 18 1 0 0.931771 1.532914 -1.626348 19 1 0 0.775631 2.280923 -0.056384 --------------------------------------------------------------------- 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 2.828265 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 O 6.077838 5.060923 3.762319 3.762319 5.060923 12 S 4.714569 3.791431 2.521355 2.521355 3.791431 13 O 4.719490 3.985204 3.032481 3.032480 3.985203 14 C 4.265710 3.740277 2.444248 1.495205 2.564002 15 H 4.817857 4.531383 3.353723 2.177749 2.762484 16 H 4.893602 4.324591 3.018584 2.177204 3.167201 17 C 3.813074 2.564002 1.495205 2.444248 3.740277 18 H 4.435263 3.167200 2.177204 3.018584 4.324592 19 H 4.104812 2.762484 2.177749 3.353723 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 O 6.077837 7.073386 5.472136 5.472136 7.073385 12 S 4.714569 5.709674 4.322400 4.322399 5.709674 13 O 4.719490 5.609811 4.491723 4.491721 5.609810 14 C 3.813074 5.351681 4.598126 2.832236 4.704484 15 H 4.104812 5.881251 5.458421 2.639166 4.823432 16 H 4.435263 5.976485 5.133271 3.317833 5.301724 17 C 4.265709 4.704484 2.832236 4.598126 5.351681 18 H 4.893603 5.301724 3.317832 5.133272 5.976485 19 H 4.817856 4.823432 2.639166 5.458420 5.881250 11 12 13 14 15 11 O 0.000000 12 S 1.442564 0.000000 13 O 2.486331 1.445536 0.000000 14 C 2.681102 1.789971 2.639917 0.000000 15 H 3.206717 2.454805 2.888273 1.104665 0.000000 16 H 2.857869 2.447635 3.586973 1.105345 1.746048 17 C 2.681102 1.789971 2.639918 2.621948 3.630593 18 H 2.857869 2.447635 3.586973 3.043056 4.127281 19 H 3.206717 2.454805 2.888273 3.630593 4.561845 16 17 18 19 16 H 0.000000 17 C 3.043056 0.000000 18 H 3.065813 1.105345 0.000000 19 H 4.127281 1.104665 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): 2.4460894 0.7316834 0.6544491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937996890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253048468E-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 -0.001242643 0.000010182 -0.001984590 2 6 -0.000649407 -0.000048545 -0.000078048 3 6 -0.000232078 -0.000002057 0.001441808 4 6 -0.000232080 0.000002041 0.001441806 5 6 -0.000649415 0.000048543 -0.000078065 6 6 -0.001242648 -0.000010169 -0.001984601 7 1 -0.000130437 -0.000005262 -0.000302341 8 1 -0.000053220 -0.000004125 -0.000003544 9 1 -0.000053221 0.000004125 -0.000003546 10 1 -0.000130438 0.000005264 -0.000302343 11 8 -0.000464959 0.000000010 -0.003175477 12 16 0.001651316 0.000000004 0.000132969 13 8 0.004156064 0.000000012 0.000438108 14 6 -0.000273649 -0.000190985 0.001820257 15 1 -0.000028871 0.000034704 0.000234204 16 1 -0.000060897 -0.000117188 0.000174476 17 6 -0.000273649 0.000190966 0.001820250 18 1 -0.000060897 0.000117186 0.000174476 19 1 -0.000028871 -0.000034705 0.000234202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156064 RMS 0.000972266 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 = 0.003506264 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 = 8.78987 # 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 -3.005500 0.697321 0.240108 2 6 0 -1.850153 1.413991 -0.111342 3 6 0 -0.690744 0.712898 -0.419215 4 6 0 -0.690743 -0.712895 -0.419220 5 6 0 -1.850151 -1.413992 -0.111352 6 6 0 -3.005499 -0.697326 0.240103 7 1 0 -3.904874 1.241165 0.527250 8 1 0 -1.857087 2.502054 -0.107018 9 1 0 -1.857084 -2.502055 -0.107036 10 1 0 -3.904872 -1.241173 0.527242 11 8 0 3.002572 0.000004 -0.405346 12 16 0 1.665547 0.000000 0.136685 13 8 0 1.494840 -0.000006 1.572059 14 6 0 0.671269 -1.311949 -0.565298 15 1 0 0.773788 -2.279201 -0.041374 16 1 0 0.928113 -1.540416 -1.615964 17 6 0 0.671268 1.311954 -0.565286 18 1 0 0.928112 1.540431 -1.615950 19 1 0 0.773785 2.279202 -0.041354 --------------------------------------------------------------------- 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 3.878762 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916055 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878762 3.391976 2.158599 11 O 6.082746 5.063076 3.761515 3.761515 5.063076 12 S 4.723943 3.797503 2.523757 2.523757 3.797503 13 O 4.744831 4.002775 3.041411 3.041410 4.002773 14 C 4.266670 3.740908 2.444672 1.495085 2.563989 15 H 4.818914 4.530963 3.352651 2.177368 2.763791 16 H 4.891399 4.325641 3.021643 2.176621 3.162055 17 C 3.813798 2.563989 1.495085 2.444672 3.740908 18 H 4.430473 3.162055 2.176621 3.021644 4.325642 19 H 4.106649 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 5.004109 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 O 6.082746 7.079762 5.474079 5.474079 7.079762 12 S 4.723942 5.720369 4.327657 4.327656 5.720369 13 O 4.744830 5.638178 4.507218 4.507216 5.638176 14 C 3.813798 5.352863 4.598828 2.831770 4.705287 15 H 4.106649 5.882702 5.457674 2.641110 4.826043 16 H 4.430473 5.973971 5.135739 3.310428 5.295340 17 C 4.266670 4.705287 2.831771 4.598828 5.352862 18 H 4.891399 5.295340 3.310427 5.135740 5.973971 19 H 4.818914 4.826042 2.641110 5.457674 5.882702 11 12 13 14 15 11 O 0.000000 12 S 1.442718 0.000000 13 O 2.486641 1.445489 0.000000 14 C 2.679884 1.789575 2.639650 0.000000 15 H 3.208540 2.453915 2.884062 1.104800 0.000000 16 H 2.853396 2.447135 3.585740 1.105471 1.746125 17 C 2.679884 1.789575 2.639651 2.623903 3.630618 18 H 2.853396 2.447135 3.585740 3.050559 4.134331 19 H 3.208540 2.453915 2.884062 3.630618 4.558403 16 17 18 19 16 H 0.000000 17 C 3.050559 0.000000 18 H 3.080847 1.105471 0.000000 19 H 4.134331 1.104800 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): 2.4499196 0.7296322 0.6524023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831138369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906166648933E-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 -0.001178668 0.000010564 -0.001920348 2 6 -0.000628978 -0.000047638 -0.000095374 3 6 -0.000233320 -0.000002770 0.001381508 4 6 -0.000233322 0.000002756 0.001381506 5 6 -0.000628984 0.000047636 -0.000095388 6 6 -0.001178673 -0.000010552 -0.001920359 7 1 -0.000122601 -0.000005064 -0.000291139 8 1 -0.000051773 -0.000004035 -0.000006082 9 1 -0.000051774 0.000004035 -0.000006085 10 1 -0.000122602 0.000005066 -0.000291141 11 8 -0.000511511 0.000000011 -0.003084583 12 16 0.001573961 0.000000003 0.000162715 13 8 0.004080945 0.000000011 0.000415653 14 6 -0.000269615 -0.000181979 0.001783261 15 1 -0.000029111 0.000035156 0.000229111 16 1 -0.000057623 -0.000113960 0.000172190 17 6 -0.000269615 0.000181961 0.001783255 18 1 -0.000057623 0.000113957 0.000172190 19 1 -0.000029111 -0.000035158 0.000229109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080945 RMS 0.000945711 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 = 0.003555831 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 = 9.03417 # 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 -3.011886 0.697314 0.229712 2 6 0 -1.853512 1.413850 -0.111925 3 6 0 -0.691913 0.712825 -0.411778 4 6 0 -0.691912 -0.712823 -0.411784 5 6 0 -1.853510 -1.413851 -0.111936 6 6 0 -3.011885 -0.697319 0.229707 7 1 0 -3.913745 1.241212 0.508829 8 1 0 -1.860409 2.501922 -0.107492 9 1 0 -1.860405 -2.501923 -0.107510 10 1 0 -3.913743 -1.241221 0.508821 11 8 0 3.000529 0.000004 -0.417985 12 16 0 1.668667 0.000000 0.137012 13 8 0 1.511519 -0.000006 1.573889 14 6 0 0.669755 -1.312911 -0.555559 15 1 0 0.771879 -2.277405 -0.026219 16 1 0 0.924553 -1.547966 -1.605406 17 6 0 0.669753 1.312917 -0.555547 18 1 0 0.924552 1.547981 -1.605392 19 1 0 0.771876 2.277406 -0.026199 --------------------------------------------------------------------- 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 O 6.087273 5.065013 3.760622 3.760622 5.065013 12 S 4.733120 3.803510 2.526189 2.526188 3.803510 13 O 4.770143 4.020497 3.050592 3.050592 4.020496 14 C 4.267568 3.741512 2.445081 1.494963 2.563954 15 H 4.819890 4.530495 3.351540 2.176985 2.765094 16 H 4.889222 4.326717 3.024712 2.176042 3.156910 17 C 3.814456 2.563954 1.494963 2.445081 3.741512 18 H 4.425696 3.156909 2.176042 3.024713 4.326718 19 H 4.108411 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 O 6.087273 7.085674 5.475831 5.475831 7.085674 12 S 4.733120 5.730810 4.332871 4.332871 5.730810 13 O 4.770143 5.666434 4.522896 4.522894 5.666432 14 C 3.814456 5.353965 4.599505 2.831291 4.706007 15 H 4.108411 5.884048 5.456878 2.643093 4.828561 16 H 4.425696 5.971485 5.138225 3.302987 5.288966 17 C 4.267568 4.706007 2.831291 4.599505 5.353965 18 H 4.889223 5.288966 3.302986 5.138226 5.971486 19 H 4.819889 4.828561 2.643093 5.456877 5.884047 11 12 13 14 15 11 O 0.000000 12 S 1.442872 0.000000 13 O 2.486908 1.445444 0.000000 14 C 2.678653 1.789195 2.639476 0.000000 15 H 3.210444 2.453049 2.879923 1.104933 0.000000 16 H 2.848833 2.446615 3.584497 1.105600 1.746202 17 C 2.678653 1.789195 2.639476 2.625828 3.630569 18 H 2.848833 2.446615 3.584497 3.058067 4.141337 19 H 3.210444 2.453049 2.879924 3.630569 4.554812 16 17 18 19 16 H 0.000000 17 C 3.058067 0.000000 18 H 3.095946 1.105600 0.000000 19 H 4.141337 1.104933 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): 2.4535864 0.7276121 0.6503982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734799070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910942504236E-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 -0.001117079 0.000010874 -0.001859103 2 6 -0.000607102 -0.000046739 -0.000109017 3 6 -0.000232423 -0.000003218 0.001325839 4 6 -0.000232424 0.000003205 0.001325838 5 6 -0.000607108 0.000046737 -0.000109032 6 6 -0.001117083 -0.000010862 -0.001859114 7 1 -0.000115143 -0.000004899 -0.000280639 8 1 -0.000050132 -0.000003951 -0.000008081 9 1 -0.000050132 0.000003951 -0.000008083 10 1 -0.000115144 0.000004901 -0.000280641 11 8 -0.000554334 0.000000009 -0.002995241 12 16 0.001499622 0.000000003 0.000183625 13 8 0.003995233 0.000000010 0.000388259 14 6 -0.000264528 -0.000175213 0.001747966 15 1 -0.000029228 0.000035725 0.000224530 16 1 -0.000054619 -0.000111361 0.000170201 17 6 -0.000264528 0.000175196 0.001747961 18 1 -0.000054619 0.000111358 0.000170201 19 1 -0.000029228 -0.000035727 0.000224529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995233 RMS 0.000919255 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 = 0.003627761 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 = 9.27847 # 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 -3.018116 0.697310 0.219351 2 6 0 -1.856845 1.413707 -0.112593 3 6 0 -0.693107 0.712749 -0.404428 4 6 0 -0.693107 -0.712747 -0.404434 5 6 0 -1.856844 -1.413708 -0.112604 6 6 0 -3.018115 -0.697315 0.219346 7 1 0 -3.922355 1.241259 0.490540 8 1 0 -1.863714 2.501790 -0.108098 9 1 0 -1.863711 -2.501791 -0.108117 10 1 0 -3.922353 -1.241267 0.490531 11 8 0 2.998256 0.000004 -0.430620 12 16 0 1.671722 0.000000 0.137386 13 8 0 1.528306 -0.000006 1.575654 14 6 0 0.668227 -1.313868 -0.545734 15 1 0 0.769914 -2.275531 -0.010910 16 1 0 0.921085 -1.555580 -1.594676 17 6 0 0.668226 1.313874 -0.545722 18 1 0 0.921084 1.555595 -1.594663 19 1 0 0.769911 2.275532 -0.010891 --------------------------------------------------------------------- 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 2.789809 2.441571 1.425496 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789809 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 O 6.091423 5.066726 3.759635 3.759635 5.066725 12 S 4.742103 3.809442 2.528635 2.528634 3.809442 13 O 4.795390 4.038318 3.059971 3.059971 4.038317 14 C 4.268410 3.742095 2.445481 1.494839 2.563894 15 H 4.820786 4.529976 3.350389 2.176599 2.766394 16 H 4.887076 4.327833 3.027809 2.175468 3.151754 17 C 3.815050 2.563894 1.494839 2.445481 3.742095 18 H 4.420927 3.151754 2.175468 3.027810 4.327834 19 H 4.110102 2.766394 2.176599 3.350389 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 O 6.091422 7.091128 5.477382 5.477381 7.091128 12 S 4.742103 5.741005 4.338033 4.338032 5.741005 13 O 4.795389 5.694551 4.538701 4.538699 5.694550 14 C 3.815050 5.354996 4.600164 2.830792 4.706649 15 H 4.110103 5.885291 5.456028 2.645113 4.830995 16 H 4.420927 5.969032 5.140747 3.295492 5.282592 17 C 4.268410 4.706649 2.830792 4.600163 5.354996 18 H 4.887077 5.282592 3.295491 5.140748 5.969033 19 H 4.820785 4.830995 2.645113 5.456027 5.885290 11 12 13 14 15 11 O 0.000000 12 S 1.443025 0.000000 13 O 2.487144 1.445401 0.000000 14 C 2.677413 1.788828 2.639366 0.000000 15 H 3.212432 2.452202 2.875823 1.105066 0.000000 16 H 2.844206 2.446083 3.583228 1.105731 1.746280 17 C 2.677413 1.788828 2.639367 2.627742 3.630453 18 H 2.844205 2.446083 3.583228 3.065617 4.148331 19 H 3.212432 2.452202 2.875823 3.630453 4.551063 16 17 18 19 16 H 0.000000 17 C 3.065617 0.000000 18 H 3.111175 1.105731 0.000000 19 H 4.148331 1.105066 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): 2.4571042 0.7256269 0.6484375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652201632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915582872256E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-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 -0.001057915 0.000011121 -0.001800384 2 6 -0.000584384 -0.000045846 -0.000119634 3 6 -0.000230024 -0.000003462 0.001273946 4 6 -0.000230026 0.000003449 0.001273943 5 6 -0.000584390 0.000045845 -0.000119648 6 6 -0.001057919 -0.000011109 -0.001800395 7 1 -0.000108042 -0.000004762 -0.000270730 8 1 -0.000048361 -0.000003871 -0.000009634 9 1 -0.000048362 0.000003871 -0.000009636 10 1 -0.000108043 0.000004764 -0.000270732 11 8 -0.000593522 0.000000009 -0.002906875 12 16 0.001428205 0.000000001 0.000198036 13 8 0.003902384 0.000000011 0.000357729 14 6 -0.000258718 -0.000169801 0.001713449 15 1 -0.000029231 0.000036362 0.000220205 16 1 -0.000051852 -0.000109112 0.000168357 17 6 -0.000258717 0.000169784 0.001713443 18 1 -0.000051853 0.000109109 0.000168357 19 1 -0.000029231 -0.000036364 0.000220203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902384 RMS 0.000892976 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 = 0.003716936 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 = 9.52277 # 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 -3.024191 0.697309 0.209019 2 6 0 -1.860145 1.413565 -0.113334 3 6 0 -0.694321 0.712671 -0.397153 4 6 0 -0.694320 -0.712668 -0.397158 5 6 0 -1.860144 -1.413566 -0.113345 6 6 0 -3.024190 -0.697314 0.209014 7 1 0 -3.930713 1.241305 0.472363 8 1 0 -1.866994 2.501658 -0.108817 9 1 0 -1.866990 -2.501659 -0.108836 10 1 0 -3.930711 -1.241313 0.472354 11 8 0 2.995754 0.000004 -0.443246 12 16 0 1.674713 0.000000 0.137795 13 8 0 1.545172 -0.000006 1.577340 14 6 0 0.666690 -1.314824 -0.535819 15 1 0 0.767896 -2.273574 0.004568 16 1 0 0.917702 -1.563279 -1.583768 17 6 0 0.666689 1.314829 -0.535808 18 1 0 0.917701 1.563294 -1.583755 19 1 0 0.767893 2.273575 0.004587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 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 O 6.095197 5.068211 3.758547 3.758547 5.068211 12 S 4.750896 3.815292 2.531085 2.531085 3.815292 13 O 4.820543 4.056199 3.069505 3.069504 4.056198 14 C 4.269200 3.742659 2.445877 1.494713 2.563810 15 H 4.821605 4.529404 3.349197 2.176210 2.767691 16 H 4.884964 4.328997 3.030944 2.174902 3.146583 17 C 3.815586 2.563810 1.494713 2.445877 3.742659 18 H 4.416161 3.146583 2.174902 3.030945 4.328997 19 H 4.111729 2.767691 2.176210 3.349197 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 2.482618 4.313528 2.487005 0.000000 11 O 6.095197 7.096134 5.478726 5.478726 7.096134 12 S 4.750896 5.750962 4.343132 4.343131 5.750962 13 O 4.820542 5.722512 4.554594 4.554592 5.722511 14 C 3.815586 5.355963 4.600806 2.830270 4.707219 15 H 4.111729 5.886437 5.455121 2.647170 4.833353 16 H 4.416161 5.966615 5.143318 3.287932 5.276212 17 C 4.269200 4.707219 2.830270 4.600806 5.355963 18 H 4.884964 5.276212 3.287931 5.143319 5.966616 19 H 4.821604 4.833352 2.647171 5.455120 5.886436 11 12 13 14 15 11 O 0.000000 12 S 1.443177 0.000000 13 O 2.487359 1.445361 0.000000 14 C 2.676169 1.788471 2.639302 0.000000 15 H 3.214506 2.451369 2.871739 1.105198 0.000000 16 H 2.839533 2.445545 3.581919 1.105864 1.746360 17 C 2.676169 1.788471 2.639303 2.629653 3.630274 18 H 2.839533 2.445545 3.581919 3.073229 4.155330 19 H 3.214505 2.451369 2.871739 3.630274 4.547149 16 17 18 19 16 H 0.000000 17 C 3.073229 0.000000 18 H 3.126573 1.105864 0.000000 19 H 4.155330 1.105198 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): 2.4604847 0.7236792 0.6465199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585558660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920089858511E-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 -0.001001133 0.000011337 -0.001743810 2 6 -0.000561275 -0.000044961 -0.000127768 3 6 -0.000226560 -0.000003564 0.001225163 4 6 -0.000226561 0.000003552 0.001225160 5 6 -0.000561279 0.000044960 -0.000127780 6 6 -0.001001137 -0.000011325 -0.001743818 7 1 -0.000101277 -0.000004647 -0.000261320 8 1 -0.000046513 -0.000003794 -0.000010825 9 1 -0.000046514 0.000003794 -0.000010827 10 1 -0.000101277 0.000004649 -0.000261321 11 8 -0.000629214 0.000000008 -0.002819194 12 16 0.001359599 0.000000002 0.000207630 13 8 0.003804815 0.000000010 0.000325330 14 6 -0.000252417 -0.000165167 0.001679156 15 1 -0.000029128 0.000037033 0.000215975 16 1 -0.000049292 -0.000107036 0.000166562 17 6 -0.000252416 0.000165150 0.001679151 18 1 -0.000049292 0.000107034 0.000166562 19 1 -0.000029128 -0.000037034 0.000215973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804815 RMS 0.000866934 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 = 0.003821609 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 = 9.76708 # 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 -3.030114 0.697309 0.198711 2 6 0 -1.863407 1.413422 -0.114139 3 6 0 -0.695550 0.712590 -0.389944 4 6 0 -0.695549 -0.712587 -0.389949 5 6 0 -1.863405 -1.413423 -0.114150 6 6 0 -3.030113 -0.697314 0.198706 7 1 0 -3.938827 1.241351 0.454282 8 1 0 -1.870239 2.501525 -0.109632 9 1 0 -1.870236 -2.501526 -0.109651 10 1 0 -3.938825 -1.241359 0.454273 11 8 0 2.993028 0.000004 -0.455860 12 16 0 1.677640 0.000000 0.138234 13 8 0 1.562099 -0.000006 1.578932 14 6 0 0.665145 -1.315781 -0.525814 15 1 0 0.765832 -2.271532 0.020224 16 1 0 0.914397 -1.571074 -1.572680 17 6 0 0.665144 1.315787 -0.525803 18 1 0 0.914396 1.571088 -1.572666 19 1 0 0.765829 2.271533 0.020243 --------------------------------------------------------------------- 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 2.441287 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790076 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 3.416571 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 O 6.098601 5.069466 3.757356 3.757356 5.069465 12 S 4.759500 3.821055 2.533532 2.533531 3.821055 13 O 4.845584 4.074108 3.079163 3.079162 4.074107 14 C 4.269943 3.743207 2.446271 1.494587 2.563702 15 H 4.822353 4.528779 3.347963 2.175818 2.768988 16 H 4.882884 4.330214 3.034125 2.174345 3.141393 17 C 3.816067 2.563702 1.494587 2.446271 3.743207 18 H 4.411398 3.141392 2.174345 3.034125 4.330214 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 3.416571 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 O 6.098601 7.100697 5.479858 5.479858 7.100697 12 S 4.759500 5.760688 4.348161 4.348161 5.760688 13 O 4.845583 5.750303 4.570542 4.570540 5.750302 14 C 3.816067 5.356871 4.601436 2.829724 4.707722 15 H 4.113298 5.887492 5.454155 2.649267 4.835644 16 H 4.411398 5.964234 5.145947 3.280302 5.269821 17 C 4.269943 4.707722 2.829724 4.601436 5.356871 18 H 4.882885 5.269821 3.280301 5.145948 5.964234 19 H 4.822352 4.835644 2.649268 5.454155 5.887492 11 12 13 14 15 11 O 0.000000 12 S 1.443327 0.000000 13 O 2.487556 1.445324 0.000000 14 C 2.674925 1.788124 2.639270 0.000000 15 H 3.216665 2.450547 2.867655 1.105330 0.000000 16 H 2.834832 2.445002 3.580563 1.105997 1.746441 17 C 2.674925 1.788124 2.639270 2.631568 3.630033 18 H 2.834832 2.445002 3.580563 3.080916 4.162343 19 H 3.216665 2.450547 2.867655 3.630033 4.543065 16 17 18 19 16 H 0.000000 17 C 3.080916 0.000000 18 H 3.142162 1.105997 0.000000 19 H 4.162343 1.105330 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): 2.4637371 0.7217703 0.6446455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536388214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465484370E-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 -0.000946719 0.000011435 -0.001689066 2 6 -0.000537975 -0.000044082 -0.000133896 3 6 -0.000222394 -0.000003468 0.001178983 4 6 -0.000222395 0.000003457 0.001178982 5 6 -0.000537979 0.000044081 -0.000133908 6 6 -0.000946722 -0.000011424 -0.001689073 7 1 -0.000094826 -0.000004550 -0.000252329 8 1 -0.000044624 -0.000003719 -0.000011720 9 1 -0.000044624 0.000003719 -0.000011721 10 1 -0.000094826 0.000004552 -0.000252330 11 8 -0.000661567 0.000000008 -0.002732091 12 16 0.001293678 0.000000002 0.000213652 13 8 0.003704222 0.000000009 0.000291956 14 6 -0.000245778 -0.000160949 0.001644779 15 1 -0.000028935 0.000037714 0.000211746 16 1 -0.000046912 -0.000105025 0.000164758 17 6 -0.000245778 0.000160933 0.001644774 18 1 -0.000046912 0.000105023 0.000164759 19 1 -0.000028934 -0.000037716 0.000211744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704222 RMS 0.000841175 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 = 0.003939933 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 = 10.01138 # 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 -3.035887 0.697312 0.188423 2 6 0 -1.866625 1.413279 -0.115000 3 6 0 -0.696789 0.712507 -0.382793 4 6 0 -0.696788 -0.712505 -0.382799 5 6 0 -1.866623 -1.413280 -0.115011 6 6 0 -3.035886 -0.697317 0.188418 7 1 0 -3.946703 1.241395 0.436284 8 1 0 -1.873445 2.501393 -0.110528 9 1 0 -1.873442 -2.501394 -0.110547 10 1 0 -3.946701 -1.241403 0.436275 11 8 0 2.990078 0.000004 -0.468459 12 16 0 1.680504 0.000000 0.138696 13 8 0 1.579070 -0.000006 1.580423 14 6 0 0.663595 -1.316742 -0.515718 15 1 0 0.763725 -2.269402 0.036060 16 1 0 0.911165 -1.578969 -1.561408 17 6 0 0.663593 1.316747 -0.515706 18 1 0 0.911164 1.578983 -1.561395 19 1 0 0.763722 2.269403 0.036079 --------------------------------------------------------------------- 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 O 6.101639 5.070488 3.756060 3.756060 5.070488 12 S 4.767920 3.826727 2.535968 2.535968 3.826727 13 O 4.870498 4.092023 3.088920 3.088920 4.092022 14 C 4.270643 3.743742 2.446664 1.494460 2.563570 15 H 4.823034 4.528101 3.346688 2.175424 2.770288 16 H 4.880839 4.331485 3.037353 2.173797 3.136181 17 C 3.816498 2.563570 1.494460 2.446664 3.743742 18 H 4.406634 3.136180 2.173797 3.037353 4.331486 19 H 4.114816 2.770288 2.175424 3.346688 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 O 6.101639 7.104826 5.480777 5.480777 7.104826 12 S 4.767920 5.770188 4.353117 4.353116 5.770188 13 O 4.870498 5.777915 4.586521 4.586519 5.777914 14 C 3.816498 5.357725 4.602054 2.829155 4.708162 15 H 4.114816 5.888464 5.453131 2.651407 4.837878 16 H 4.406634 5.961888 5.148636 3.272599 5.263417 17 C 4.270643 4.708162 2.829155 4.602053 5.357725 18 H 4.880839 5.263417 3.272598 5.148637 5.961889 19 H 4.823034 4.837878 2.651407 5.453130 5.888463 11 12 13 14 15 11 O 0.000000 12 S 1.443476 0.000000 13 O 2.487742 1.445290 0.000000 14 C 2.673683 1.787784 2.639260 0.000000 15 H 3.218912 2.449736 2.863565 1.105462 0.000000 16 H 2.830119 2.444459 3.579151 1.106130 1.746523 17 C 2.673683 1.787784 2.639260 2.633489 3.629730 18 H 2.830119 2.444459 3.579151 3.088682 4.169373 19 H 3.218912 2.449736 2.863565 3.629730 4.538805 16 17 18 19 16 H 0.000000 17 C 3.088682 0.000000 18 H 3.157952 1.106130 0.000000 19 H 4.169373 1.105462 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): 2.4668692 0.7199011 0.6428137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505727807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928711724881E-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 -0.000894505 0.000011559 -0.001635915 2 6 -0.000514850 -0.000043211 -0.000138365 3 6 -0.000217664 -0.000003337 0.001134995 4 6 -0.000217665 0.000003326 0.001134993 5 6 -0.000514853 0.000043210 -0.000138375 6 6 -0.000894507 -0.000011548 -0.001635922 7 1 -0.000088671 -0.000004466 -0.000243697 8 1 -0.000042720 -0.000003646 -0.000012379 9 1 -0.000042720 0.000003646 -0.000012381 10 1 -0.000088671 0.000004468 -0.000243699 11 8 -0.000690751 0.000000008 -0.002645559 12 16 0.001230322 0.000000002 0.000216981 13 8 0.003601796 0.000000008 0.000258256 14 6 -0.000238920 -0.000156925 0.001610158 15 1 -0.000028662 0.000038391 0.000207465 16 1 -0.000044688 -0.000103014 0.000162914 17 6 -0.000238920 0.000156910 0.001610154 18 1 -0.000044689 0.000103011 0.000162914 19 1 -0.000028662 -0.000038393 0.000207464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601796 RMS 0.000815734 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 = 0.004071736 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 = 10.25568 # 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 -3.041512 0.697316 0.178151 2 6 0 -1.869798 1.413137 -0.115911 3 6 0 -0.698036 0.712423 -0.375695 4 6 0 -0.698035 -0.712421 -0.375701 5 6 0 -1.869796 -1.413138 -0.115921 6 6 0 -3.041511 -0.697321 0.178146 7 1 0 -3.954348 1.241440 0.418359 8 1 0 -1.876606 2.501260 -0.111494 9 1 0 -1.876603 -2.501261 -0.111513 10 1 0 -3.954347 -1.241447 0.418350 11 8 0 2.986908 0.000004 -0.481038 12 16 0 1.683306 0.000000 0.139178 13 8 0 1.596075 -0.000006 1.581803 14 6 0 0.662040 -1.317706 -0.505531 15 1 0 0.761578 -2.267181 0.052077 16 1 0 0.908001 -1.586967 -1.549954 17 6 0 0.662038 1.317711 -0.505520 18 1 0 0.908000 1.586981 -1.549941 19 1 0 0.761576 2.267181 0.052096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914407 9 H 3.416404 3.914407 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 O 6.104312 5.071277 3.754657 3.754657 5.071277 12 S 4.776157 3.832306 2.538391 2.538391 3.832306 13 O 4.895275 4.109925 3.098758 3.098758 4.109924 14 C 4.271304 3.744263 2.447057 1.494333 2.563415 15 H 4.823654 4.527372 3.345371 2.175027 2.771596 16 H 4.878827 4.332813 3.040631 2.173259 3.130946 17 C 3.816882 2.563415 1.494333 2.447057 3.744263 18 H 4.401869 3.130946 2.173259 3.040631 4.332814 19 H 4.116290 2.771596 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 O 6.104312 7.108524 5.481479 5.481479 7.108524 12 S 4.776157 5.779469 4.357994 4.357993 5.779468 13 O 4.895274 5.805341 4.602510 4.602509 5.805341 14 C 3.816882 5.358530 4.602661 2.828561 4.708545 15 H 4.116290 5.889359 5.452046 2.653593 4.840066 16 H 4.401869 5.959579 5.151388 3.264823 5.256999 17 C 4.271304 4.708545 2.828562 4.602661 5.358529 18 H 4.878828 5.256998 3.264822 5.151389 5.959580 19 H 4.823653 4.840065 2.653593 5.452045 5.889358 11 12 13 14 15 11 O 0.000000 12 S 1.443622 0.000000 13 O 2.487917 1.445260 0.000000 14 C 2.672446 1.787452 2.639265 0.000000 15 H 3.221246 2.448934 2.859463 1.105594 0.000000 16 H 2.825404 2.443917 3.577680 1.106263 1.746607 17 C 2.672446 1.787452 2.639265 2.635417 3.629362 18 H 2.825404 2.443917 3.577680 3.096529 4.176418 19 H 3.221246 2.448934 2.859464 3.629362 4.534362 16 17 18 19 16 H 0.000000 17 C 3.096529 0.000000 18 H 3.173948 1.106263 0.000000 19 H 4.176417 1.105594 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): 2.4698872 0.7180721 0.6410242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494293962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830530019E-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 -0.000844419 0.000011682 -0.001584156 2 6 -0.000492004 -0.000042347 -0.000141496 3 6 -0.000212546 -0.000003148 0.001092884 4 6 -0.000212547 0.000003137 0.001092881 5 6 -0.000492007 0.000042347 -0.000141504 6 6 -0.000844421 -0.000011671 -0.001584162 7 1 -0.000082795 -0.000004394 -0.000235376 8 1 -0.000040820 -0.000003575 -0.000012850 9 1 -0.000040821 0.000003575 -0.000012850 10 1 -0.000082795 0.000004396 -0.000235377 11 8 -0.000716923 0.000000009 -0.002559659 12 16 0.001169412 0.000000001 0.000218274 13 8 0.003498385 0.000000007 0.000224697 14 6 -0.000231925 -0.000152968 0.001575233 15 1 -0.000028322 0.000039053 0.000203106 16 1 -0.000042602 -0.000100963 0.000161010 17 6 -0.000231925 0.000152953 0.001575230 18 1 -0.000042602 0.000100962 0.000161011 19 1 -0.000028322 -0.000039055 0.000203105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498385 RMS 0.000790635 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 = 0.004216069 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 = 10.49998 # 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 -3.046991 0.697322 0.167893 2 6 0 -1.872922 1.412995 -0.116866 3 6 0 -0.699289 0.712338 -0.368645 4 6 0 -0.699288 -0.712336 -0.368651 5 6 0 -1.872920 -1.412996 -0.116877 6 6 0 -3.046990 -0.697326 0.167888 7 1 0 -3.961767 1.241483 0.400499 8 1 0 -1.879719 2.501128 -0.112522 9 1 0 -1.879716 -2.501129 -0.112541 10 1 0 -3.961766 -1.241490 0.400490 11 8 0 2.983518 0.000004 -0.493594 12 16 0 1.686047 0.000000 0.139676 13 8 0 1.613104 -0.000006 1.583067 14 6 0 0.660482 -1.318673 -0.495257 15 1 0 0.759397 -2.264866 0.068272 16 1 0 0.904902 -1.595067 -1.538318 17 6 0 0.660481 1.318678 -0.495246 18 1 0 0.904900 1.595081 -1.538304 19 1 0 0.759394 2.264866 0.068291 --------------------------------------------------------------------- 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 O 6.106624 5.071832 3.753146 3.753146 5.071832 12 S 4.784214 3.837789 2.540796 2.540795 3.837789 13 O 4.919905 4.127798 3.108662 3.108661 4.127798 14 C 4.271927 3.744773 2.447451 1.494205 2.563240 15 H 4.824217 4.526592 3.344010 2.174629 2.772914 16 H 4.876849 4.334197 3.043958 2.172731 3.125690 17 C 3.817222 2.563240 1.494205 2.447451 3.744773 18 H 4.397104 3.125690 2.172731 3.043958 4.334197 19 H 4.117728 2.772914 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 O 6.106624 7.111798 5.481963 5.481963 7.111797 12 S 4.784213 5.788533 4.362789 4.362789 5.788533 13 O 4.919905 5.832576 4.618496 4.618494 5.832576 14 C 3.817222 5.359288 4.603259 2.827946 4.708874 15 H 4.117728 5.890182 5.450901 2.655829 4.842214 16 H 4.397104 5.957306 5.154204 3.256975 5.250566 17 C 4.271927 4.708874 2.827946 4.603259 5.359288 18 H 4.876849 5.250566 3.256974 5.154205 5.957306 19 H 4.824216 4.842214 2.655829 5.450900 5.890182 11 12 13 14 15 11 O 0.000000 12 S 1.443767 0.000000 13 O 2.488083 1.445234 0.000000 14 C 2.671218 1.787126 2.639281 0.000000 15 H 3.223670 2.448142 2.855348 1.105726 0.000000 16 H 2.820700 2.443377 3.576145 1.106396 1.746692 17 C 2.671218 1.787127 2.639281 2.637351 3.628929 18 H 2.820700 2.443377 3.576146 3.104457 4.183473 19 H 3.223670 2.448142 2.855348 3.628929 4.529732 16 17 18 19 16 H 0.000000 17 C 3.104457 0.000000 18 H 3.190148 1.106395 0.000000 19 H 4.183473 1.105726 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): 2.4727965 0.7162835 0.6392766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502574933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936823837224E-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 -0.000796356 0.000011809 -0.001533638 2 6 -0.000469567 -0.000041492 -0.000143529 3 6 -0.000207137 -0.000002941 0.001052393 4 6 -0.000207137 0.000002931 0.001052394 5 6 -0.000469569 0.000041491 -0.000143537 6 6 -0.000796358 -0.000011798 -0.001533644 7 1 -0.000077183 -0.000004331 -0.000227323 8 1 -0.000038939 -0.000003504 -0.000013167 9 1 -0.000038940 0.000003505 -0.000013169 10 1 -0.000077184 0.000004333 -0.000227324 11 8 -0.000740239 0.000000007 -0.002474477 12 16 0.001110837 0.000000001 0.000218019 13 8 0.003394599 0.000000007 0.000191620 14 6 -0.000224852 -0.000149008 0.001539994 15 1 -0.000027926 0.000039693 0.000198658 16 1 -0.000040636 -0.000098855 0.000159040 17 6 -0.000224852 0.000148993 0.001539992 18 1 -0.000040636 0.000098852 0.000159040 19 1 -0.000027925 -0.000039695 0.000198657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394599 RMS 0.000765899 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 = 0.004372470 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 = 10.74429 # 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 -3.052325 0.697329 0.157646 2 6 0 -1.875995 1.412853 -0.117862 3 6 0 -0.700546 0.712252 -0.361640 4 6 0 -0.700545 -0.712250 -0.361645 5 6 0 -1.875994 -1.412855 -0.117873 6 6 0 -3.052324 -0.697333 0.157641 7 1 0 -3.968964 1.241525 0.382698 8 1 0 -1.882781 2.500997 -0.113602 9 1 0 -1.882778 -2.500998 -0.113621 10 1 0 -3.968963 -1.241533 0.382688 11 8 0 2.979912 0.000004 -0.506122 12 16 0 1.688727 0.000000 0.140187 13 8 0 1.630148 -0.000006 1.584210 14 6 0 0.658923 -1.319643 -0.484895 15 1 0 0.757182 -2.262455 0.084642 16 1 0 0.901863 -1.603267 -1.526500 17 6 0 0.658922 1.319648 -0.484883 18 1 0 0.901861 1.603281 -1.526486 19 1 0 0.757179 2.262455 0.084661 --------------------------------------------------------------------- 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 O 6.108578 5.072152 3.751525 3.751525 5.072152 12 S 4.792092 3.843175 2.543179 2.543179 3.843174 13 O 4.944382 4.145632 3.118618 3.118618 4.145632 14 C 4.272516 3.745272 2.447845 1.494079 2.563044 15 H 4.824727 4.525762 3.342607 2.174230 2.774247 16 H 4.874904 4.335636 3.047334 2.172213 3.120412 17 C 3.817522 2.563044 1.494079 2.447845 3.745272 18 H 4.392338 3.120412 2.172213 3.047334 4.335636 19 H 4.119134 2.774247 2.174230 3.342607 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 O 6.108578 7.114650 5.482227 5.482227 7.114650 12 S 4.792092 5.797385 4.367500 4.367500 5.797384 13 O 4.944382 5.859616 4.634464 4.634462 5.859615 14 C 3.817522 5.360004 4.603847 2.827310 4.709154 15 H 4.119134 5.890940 5.449695 2.658119 4.844332 16 H 4.392338 5.955068 5.157082 3.249056 5.244120 17 C 4.272516 4.709154 2.827310 4.603847 5.360004 18 H 4.874904 5.244119 3.249055 5.157083 5.955068 19 H 4.824727 4.844332 2.658119 5.449695 5.890940 11 12 13 14 15 11 O 0.000000 12 S 1.443909 0.000000 13 O 2.488242 1.445211 0.000000 14 C 2.670001 1.786808 2.639302 0.000000 15 H 3.226182 2.447359 2.851220 1.105857 0.000000 16 H 2.816014 2.442840 3.574544 1.106528 1.746779 17 C 2.670001 1.786808 2.639302 2.639292 3.628427 18 H 2.816014 2.442840 3.574544 3.112462 4.190535 19 H 3.226182 2.447359 2.851220 3.628426 4.524910 16 17 18 19 16 H 0.000000 17 C 3.112462 0.000000 18 H 3.206549 1.106528 0.000000 19 H 4.190535 1.105857 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): 2.4756014 0.7145353 0.6375704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530909141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940693579255E-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 -0.000750303 0.000011818 -0.001484217 2 6 -0.000447462 -0.000040643 -0.000144705 3 6 -0.000201583 -0.000002593 0.001013353 4 6 -0.000201583 0.000002584 0.001013352 5 6 -0.000447464 0.000040643 -0.000144713 6 6 -0.000750305 -0.000011807 -0.001484222 7 1 -0.000071822 -0.000004274 -0.000219509 8 1 -0.000037087 -0.000003435 -0.000013365 9 1 -0.000037088 0.000003436 -0.000013366 10 1 -0.000071822 0.000004276 -0.000219509 11 8 -0.000760856 0.000000008 -0.002390103 12 16 0.001054494 0.000000001 0.000216568 13 8 0.003290875 0.000000007 0.000159262 14 6 -0.000217738 -0.000144992 0.001504465 15 1 -0.000027483 0.000040307 0.000194120 16 1 -0.000038776 -0.000096683 0.000157003 17 6 -0.000217738 0.000144978 0.001504462 18 1 -0.000038776 0.000096681 0.000157004 19 1 -0.000027483 -0.000040309 0.000194119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290875 RMS 0.000741536 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 = 0.004541188 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 = 10.98859 # 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 -3.057515 0.697337 0.147410 2 6 0 -1.879017 1.412713 -0.118895 3 6 0 -0.701805 0.712166 -0.354675 4 6 0 -0.701804 -0.712163 -0.354681 5 6 0 -1.879015 -1.412714 -0.118906 6 6 0 -3.057514 -0.697342 0.147405 7 1 0 -3.975943 1.241567 0.364949 8 1 0 -1.885789 2.500866 -0.114730 9 1 0 -1.885786 -2.500867 -0.114749 10 1 0 -3.975942 -1.241574 0.364940 11 8 0 2.976089 0.000004 -0.518619 12 16 0 1.691347 0.000000 0.140710 13 8 0 1.647203 -0.000006 1.585227 14 6 0 0.657363 -1.320616 -0.474447 15 1 0 0.754937 -2.259946 0.101183 16 1 0 0.898882 -1.611566 -1.514500 17 6 0 0.657361 1.320621 -0.474436 18 1 0 0.898880 1.611580 -1.514486 19 1 0 0.754934 2.259946 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 2.825427 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 O 6.110175 5.072235 3.749794 3.749794 5.072235 12 S 4.799794 3.848461 2.545538 2.545538 3.848461 13 O 4.968700 4.163416 3.128618 3.128617 4.163415 14 C 4.273073 3.745760 2.448241 1.493952 2.562831 15 H 4.825189 4.524883 3.341160 2.173830 2.775598 16 H 4.872992 4.337130 3.050757 2.171705 3.115114 17 C 3.817785 2.562831 1.493952 2.448241 3.745760 18 H 4.387574 3.115113 2.171705 3.050758 4.337130 19 H 4.120516 2.775598 2.173830 3.341160 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 O 6.110175 7.117086 5.482271 5.482271 7.117086 12 S 4.799794 5.806027 4.372126 4.372125 5.806027 13 O 4.968699 5.886455 4.650403 4.650402 5.886455 14 C 3.817785 5.360680 4.604426 2.826655 4.709387 15 H 4.120516 5.891637 5.448429 2.660467 4.846427 16 H 4.387574 5.952866 5.160023 3.241069 5.237661 17 C 4.273073 4.709387 2.826655 4.604426 5.360680 18 H 4.872993 5.237660 3.241069 5.160024 5.952866 19 H 4.825188 4.846427 2.660468 5.448429 5.891637 11 12 13 14 15 11 O 0.000000 12 S 1.444048 0.000000 13 O 2.488394 1.445192 0.000000 14 C 2.668797 1.786496 2.639328 0.000000 15 H 3.228784 2.446586 2.847078 1.105989 0.000000 16 H 2.811357 2.442308 3.572872 1.106659 1.746868 17 C 2.668797 1.786496 2.639328 2.641236 3.627852 18 H 2.811356 2.442308 3.572872 3.120542 4.197597 19 H 3.228784 2.446586 2.847078 3.627852 4.519891 16 17 18 19 16 H 0.000000 17 C 3.120542 0.000000 18 H 3.223146 1.106659 0.000000 19 H 4.197597 1.105989 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): 2.4783057 0.7128275 0.6359053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579535754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944441688625E-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 -0.000706105 0.000011849 -0.001435824 2 6 -0.000425891 -0.000039802 -0.000145147 3 6 -0.000195867 -0.000002248 0.000975586 4 6 -0.000195868 0.000002239 0.000975583 5 6 -0.000425893 0.000039803 -0.000145153 6 6 -0.000706106 -0.000011839 -0.001435829 7 1 -0.000066698 -0.000004223 -0.000211905 8 1 -0.000035271 -0.000003368 -0.000013464 9 1 -0.000035271 0.000003368 -0.000013465 10 1 -0.000066698 0.000004225 -0.000211906 11 8 -0.000778913 0.000000008 -0.002306632 12 16 0.001000295 0.000000001 0.000214185 13 8 0.003187544 0.000000006 0.000127806 14 6 -0.000210618 -0.000140915 0.001468689 15 1 -0.000027002 0.000040891 0.000189494 16 1 -0.000037008 -0.000094441 0.000154901 17 6 -0.000210619 0.000140901 0.001468687 18 1 -0.000037009 0.000094439 0.000154901 19 1 -0.000027001 -0.000040893 0.000189493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187544 RMS 0.000717559 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 = 0.004722754 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 = 11.23289 # 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 -3.062563 0.697346 0.137183 2 6 0 -1.881984 1.412573 -0.119963 3 6 0 -0.703066 0.712079 -0.347749 4 6 0 -0.703065 -0.712076 -0.347755 5 6 0 -1.881982 -1.412574 -0.119973 6 6 0 -3.062562 -0.697351 0.137178 7 1 0 -3.982707 1.241607 0.347250 8 1 0 -1.888742 2.500736 -0.115901 9 1 0 -1.888739 -2.500737 -0.115920 10 1 0 -3.982705 -1.241615 0.347240 11 8 0 2.972051 0.000004 -0.531082 12 16 0 1.693908 0.000000 0.141242 13 8 0 1.664262 -0.000006 1.586114 14 6 0 0.655802 -1.321590 -0.463915 15 1 0 0.752663 -2.257335 0.117892 16 1 0 0.895957 -1.619960 -1.502319 17 6 0 0.655800 1.321594 -0.463904 18 1 0 0.895955 1.619974 -1.502305 19 1 0 0.752661 2.257335 0.117911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 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 2.408859 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 O 6.111418 5.072083 3.747952 3.747952 5.072083 12 S 4.807320 3.853646 2.547872 2.547872 3.853646 13 O 4.992853 4.181141 3.138651 3.138651 4.181140 14 C 4.273600 3.746238 2.448637 1.493827 2.562600 15 H 4.825605 4.523955 3.339669 2.173430 2.776969 16 H 4.871114 4.338677 3.054228 2.171207 3.109796 17 C 3.818012 2.562600 1.493827 2.448637 3.746238 18 H 4.382811 3.109796 2.171207 3.054228 4.338677 19 H 4.121877 2.776969 2.173430 3.339669 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 O 6.111418 7.119108 5.482093 5.482093 7.119108 12 S 4.807320 5.814463 4.376663 4.376663 5.814463 13 O 4.992852 5.913091 4.666305 4.666304 5.913091 14 C 3.818012 5.361318 4.604996 2.825983 4.709577 15 H 4.121877 5.892278 5.447102 2.662878 4.848505 16 H 4.382811 5.950700 5.163026 3.233017 5.231191 17 C 4.273600 4.709577 2.825983 4.604996 5.361318 18 H 4.871115 5.231191 3.233017 5.163027 5.950700 19 H 4.825605 4.848505 2.662878 5.447102 5.892277 11 12 13 14 15 11 O 0.000000 12 S 1.444185 0.000000 13 O 2.488539 1.445176 0.000000 14 C 2.667608 1.786191 2.639355 0.000000 15 H 3.231475 2.445823 2.842925 1.106120 0.000000 16 H 2.806734 2.441780 3.571129 1.106789 1.746958 17 C 2.667608 1.786191 2.639355 2.643184 3.627203 18 H 2.806733 2.441780 3.571129 3.128693 4.204652 19 H 3.231475 2.445823 2.842925 3.627203 4.514670 16 17 18 19 16 H 0.000000 17 C 3.128693 0.000000 18 H 3.239934 1.106789 0.000000 19 H 4.204652 1.106120 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): 2.4809128 0.7111600 0.6342807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648635372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070100191E-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 -0.000663730 0.000011827 -0.001388373 2 6 -0.000404804 -0.000038968 -0.000145002 3 6 -0.000190073 -0.000001845 0.000938979 4 6 -0.000190073 0.000001836 0.000938979 5 6 -0.000404805 0.000038968 -0.000145008 6 6 -0.000663731 -0.000011817 -0.001388377 7 1 -0.000061803 -0.000004176 -0.000204497 8 1 -0.000033496 -0.000003300 -0.000013486 9 1 -0.000033496 0.000003300 -0.000013487 10 1 -0.000061804 0.000004178 -0.000204497 11 8 -0.000794504 0.000000007 -0.002224177 12 16 0.000948138 0.000000000 0.000211110 13 8 0.003084848 0.000000006 0.000097390 14 6 -0.000203515 -0.000136775 0.001432702 15 1 -0.000026489 0.000041443 0.000184787 16 1 -0.000035330 -0.000092136 0.000152734 17 6 -0.000203515 0.000136761 0.001432701 18 1 -0.000035330 0.000092134 0.000152734 19 1 -0.000026488 -0.000041445 0.000184787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084848 RMS 0.000693974 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 = 0.004916257 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 = 11.47720 # 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 -3.067469 0.697357 0.126965 2 6 0 -1.884896 1.412434 -0.121062 3 6 0 -0.704326 0.711991 -0.340861 4 6 0 -0.704325 -0.711989 -0.340866 5 6 0 -1.884894 -1.412435 -0.121073 6 6 0 -3.067469 -0.697361 0.126960 7 1 0 -3.989258 1.241647 0.329597 8 1 0 -1.891638 2.500607 -0.117109 9 1 0 -1.891635 -2.500608 -0.117128 10 1 0 -3.989257 -1.241655 0.329588 11 8 0 2.967800 0.000004 -0.543506 12 16 0 1.696409 0.000000 0.141783 13 8 0 1.681321 -0.000006 1.586868 14 6 0 0.654241 -1.322564 -0.453300 15 1 0 0.750364 -2.254621 0.134765 16 1 0 0.893086 -1.628446 -1.489957 17 6 0 0.654240 1.322568 -0.453289 18 1 0 0.893084 1.628460 -1.489943 19 1 0 0.750361 2.254621 0.134784 --------------------------------------------------------------------- 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 3.394234 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 3.394234 2.158843 11 O 6.112308 5.071693 3.745998 3.745998 5.071693 12 S 4.814672 3.858730 2.550178 2.550177 3.858730 13 O 5.016836 4.198799 3.148712 3.148712 4.198798 14 C 4.274098 3.746706 2.449033 1.493702 2.562354 15 H 4.825980 4.522978 3.338133 2.173030 2.778365 16 H 4.869270 4.340277 3.057743 2.170720 3.104460 17 C 3.818207 2.562354 1.493702 2.449033 3.746706 18 H 4.378051 3.104460 2.170720 3.057744 4.340277 19 H 4.123222 2.778365 2.173029 3.338133 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 O 6.112308 7.120719 5.481694 5.481694 7.120719 12 S 4.814672 5.822695 4.381112 4.381111 5.822695 13 O 5.016835 5.939520 4.682161 4.682161 5.939520 14 C 3.818207 5.361921 4.605557 2.825294 4.709727 15 H 4.123222 5.892866 5.445714 2.665355 4.850573 16 H 4.378051 5.948571 5.166089 3.224902 5.224712 17 C 4.274098 4.709727 2.825294 4.605557 5.361920 18 H 4.869271 5.224712 3.224902 5.166090 5.948571 19 H 4.825980 4.850573 2.665355 5.445714 5.892865 11 12 13 14 15 11 O 0.000000 12 S 1.444318 0.000000 13 O 2.488679 1.445163 0.000000 14 C 2.666435 1.785893 2.639382 0.000000 15 H 3.234255 2.445070 2.838763 1.106251 0.000000 16 H 2.802152 2.441258 3.569311 1.106919 1.747050 17 C 2.666435 1.785893 2.639382 2.645132 3.626476 18 H 2.802152 2.441258 3.569311 3.136911 4.211693 19 H 3.234255 2.445070 2.838763 3.626476 4.509242 16 17 18 19 16 H 0.000000 17 C 3.136911 0.000000 18 H 3.256906 1.106919 0.000000 19 H 4.211693 1.106251 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): 2.4834254 0.7095326 0.6326965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738326298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951580752152E-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 -0.000623074 0.000011828 -0.001341830 2 6 -0.000384305 -0.000038142 -0.000144356 3 6 -0.000184190 -0.000001451 0.000903431 4 6 -0.000184191 0.000001443 0.000903429 5 6 -0.000384307 0.000038142 -0.000144359 6 6 -0.000623075 -0.000011818 -0.001341832 7 1 -0.000057128 -0.000004133 -0.000197262 8 1 -0.000031764 -0.000003234 -0.000013442 9 1 -0.000031764 0.000003234 -0.000013442 10 1 -0.000057128 0.000004134 -0.000197262 11 8 -0.000807779 0.000000007 -0.002142793 12 16 0.000897968 0.000000000 0.000207461 13 8 0.002982980 0.000000005 0.000068098 14 6 -0.000196442 -0.000132562 0.001396564 15 1 -0.000025950 0.000041962 0.000180007 16 1 -0.000033729 -0.000089768 0.000150510 17 6 -0.000196442 0.000132550 0.001396562 18 1 -0.000033729 0.000089766 0.000150510 19 1 -0.000025949 -0.000041963 0.000180006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982980 RMS 0.000670787 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 = 0.005124309 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 = 11.72150 # 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 -3.072235 0.697368 0.116755 2 6 0 -1.887751 1.412296 -0.122192 3 6 0 -0.705585 0.711904 -0.334007 4 6 0 -0.705585 -0.711902 -0.334013 5 6 0 -1.887749 -1.412298 -0.122202 6 6 0 -3.072234 -0.697373 0.116750 7 1 0 -3.995600 1.241686 0.311989 8 1 0 -1.894476 2.500479 -0.118352 9 1 0 -1.894473 -2.500480 -0.118371 10 1 0 -3.995598 -1.241693 0.311979 11 8 0 2.963335 0.000004 -0.555890 12 16 0 1.698851 0.000000 0.142332 13 8 0 1.698374 -0.000006 1.587486 14 6 0 0.652681 -1.323537 -0.442604 15 1 0 0.748039 -2.251801 0.151797 16 1 0 0.890267 -1.637021 -1.477415 17 6 0 0.652680 1.323541 -0.442593 18 1 0 0.890266 1.637034 -1.477401 19 1 0 0.748036 2.251800 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 O 6.112845 5.071065 3.743930 3.743930 5.071065 12 S 4.821850 3.863711 2.552453 2.552453 3.863711 13 O 5.040644 4.216384 3.158794 3.158793 4.216383 14 C 4.274569 3.747165 2.449429 1.493578 2.562094 15 H 4.826315 4.521954 3.336552 2.172630 2.779788 16 H 4.867461 4.341929 3.061302 2.170243 3.099109 17 C 3.818371 2.562094 1.493578 2.449429 3.747165 18 H 4.373296 3.099109 2.170243 3.061303 4.341930 19 H 4.124556 2.779788 2.172630 3.336551 4.521954 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 O 6.112845 7.121921 5.481071 5.481071 7.121921 12 S 4.821850 5.830723 4.385469 4.385469 5.830723 13 O 5.040644 5.965738 4.697965 4.697965 5.965738 14 C 3.818371 5.362490 4.606109 2.824591 4.709840 15 H 4.124556 5.893405 5.444265 2.667902 4.852635 16 H 4.373296 5.946479 5.169211 3.216728 5.218227 17 C 4.274569 4.709840 2.824591 4.606109 5.362490 18 H 4.867461 5.218227 3.216727 5.169212 5.946479 19 H 4.826315 4.852635 2.667902 5.444265 5.893405 11 12 13 14 15 11 O 0.000000 12 S 1.444449 0.000000 13 O 2.488812 1.445155 0.000000 14 C 2.665279 1.785601 2.639408 0.000000 15 H 3.237126 2.444328 2.834594 1.106381 0.000000 16 H 2.797618 2.440742 3.567418 1.107047 1.747144 17 C 2.665279 1.785601 2.639408 2.647078 3.625667 18 H 2.797618 2.440742 3.567418 3.145192 4.218714 19 H 3.237126 2.444328 2.834594 3.625667 4.503601 16 17 18 19 16 H 0.000000 17 C 3.145192 0.000000 18 H 3.274055 1.107047 0.000000 19 H 4.218714 1.106381 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): 2.4858462 0.7079452 0.6311521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848714226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975586558E-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 -0.000584067 0.000011869 -0.001296146 2 6 -0.000364432 -0.000037325 -0.000143284 3 6 -0.000178236 -0.000001097 0.000868864 4 6 -0.000178236 0.000001089 0.000868864 5 6 -0.000364433 0.000037325 -0.000143288 6 6 -0.000584068 -0.000011859 -0.001296151 7 1 -0.000052664 -0.000004092 -0.000190193 8 1 -0.000030080 -0.000003168 -0.000013347 9 1 -0.000030080 0.000003168 -0.000013349 10 1 -0.000052664 0.000004093 -0.000190194 11 8 -0.000818817 0.000000007 -0.002062573 12 16 0.000849721 0.000000000 0.000203375 13 8 0.002882086 0.000000005 0.000040020 14 6 -0.000189427 -0.000128308 0.001360311 15 1 -0.000025389 0.000042445 0.000175161 16 1 -0.000032200 -0.000087340 0.000148230 17 6 -0.000189427 0.000128295 0.001360310 18 1 -0.000032200 0.000087338 0.000148230 19 1 -0.000025388 -0.000042446 0.000175160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882086 RMS 0.000648002 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 = 0.005345991 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 = 11.96580 # 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 -3.076860 0.697381 0.106553 2 6 0 -1.890549 1.412160 -0.123350 3 6 0 -0.706842 0.711817 -0.327189 4 6 0 -0.706841 -0.711815 -0.327194 5 6 0 -1.890547 -1.412161 -0.123361 6 6 0 -3.076860 -0.697385 0.106548 7 1 0 -4.001733 1.241725 0.294424 8 1 0 -1.897253 2.500352 -0.119627 9 1 0 -1.897250 -2.500353 -0.119647 10 1 0 -4.001731 -1.241731 0.294414 11 8 0 2.958658 0.000004 -0.568229 12 16 0 1.701233 0.000000 0.142887 13 8 0 1.715419 -0.000006 1.587966 14 6 0 0.651123 -1.324509 -0.431828 15 1 0 0.745691 -2.248872 0.168984 16 1 0 0.887500 -1.645681 -1.464692 17 6 0 0.651121 1.324513 -0.431817 18 1 0 0.887498 1.645694 -1.464678 19 1 0 0.745688 2.248872 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 1.423632 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 3.416835 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 3.416835 3.880597 3.394629 2.158861 11 O 6.113031 5.070198 3.741747 3.741747 5.070198 12 S 4.828855 3.868588 2.554698 2.554698 3.868588 13 O 5.064274 4.233889 3.168889 3.168889 4.233889 14 C 4.275015 3.747614 2.449824 1.493455 2.561820 15 H 4.826614 4.520882 3.334924 2.172231 2.781241 16 H 4.865686 4.343633 3.064904 2.169777 3.093743 17 C 3.818506 2.561820 1.493455 2.449824 3.747614 18 H 4.368548 3.093743 2.169777 3.064904 4.343633 19 H 4.125882 2.781241 2.172231 3.334924 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 O 6.113031 7.122716 5.480224 5.480224 7.122716 12 S 4.828854 5.838550 4.389735 4.389735 5.838550 13 O 5.064274 5.991742 4.713711 4.713710 5.991742 14 C 3.818506 5.363027 4.606653 2.823876 4.709918 15 H 4.125882 5.893898 5.442755 2.670522 4.854697 16 H 4.368548 5.944426 5.172392 3.208496 5.211738 17 C 4.275015 4.709918 2.823876 4.606653 5.363027 18 H 4.865686 5.211738 3.208496 5.172392 5.944426 19 H 4.826614 4.854697 2.670522 5.442755 5.893898 11 12 13 14 15 11 O 0.000000 12 S 1.444577 0.000000 13 O 2.488940 1.445149 0.000000 14 C 2.664143 1.785316 2.639432 0.000000 15 H 3.240086 2.443598 2.830421 1.106511 0.000000 16 H 2.793138 2.440233 3.565448 1.107174 1.747240 17 C 2.664143 1.785316 2.639432 2.649022 3.624774 18 H 2.793138 2.440233 3.565448 3.153531 4.225708 19 H 3.240086 2.443598 2.830421 3.624774 4.497744 16 17 18 19 16 H 0.000000 17 C 3.153531 0.000000 18 H 3.291375 1.107174 0.000000 19 H 4.225708 1.106511 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): 2.4881773 0.7063977 0.6296475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979870419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256548650E-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 -0.000546749 0.000011792 -0.001251277 2 6 -0.000345015 -0.000036514 -0.000141891 3 6 -0.000172318 -0.000000622 0.000835244 4 6 -0.000172319 0.000000614 0.000835242 5 6 -0.000345017 0.000036515 -0.000141895 6 6 -0.000546750 -0.000011783 -0.001251279 7 1 -0.000048405 -0.000004053 -0.000183284 8 1 -0.000028445 -0.000003104 -0.000013213 9 1 -0.000028445 0.000003104 -0.000013213 10 1 -0.000048405 0.000004055 -0.000183284 11 8 -0.000827724 0.000000006 -0.001983566 12 16 0.000803338 0.000000001 0.000198938 13 8 0.002782288 0.000000005 0.000013188 14 6 -0.000182469 -0.000123999 0.001323989 15 1 -0.000024811 0.000042893 0.000170257 16 1 -0.000030737 -0.000084861 0.000145900 17 6 -0.000182470 0.000123987 0.001323988 18 1 -0.000030737 0.000084859 0.000145900 19 1 -0.000024811 -0.000042894 0.000170257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782288 RMS 0.000625622 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 = 0.005582989 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 = 12.21011 # 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 -3.081346 0.697394 0.096360 2 6 0 -1.893288 1.412025 -0.124535 3 6 0 -0.708096 0.711730 -0.320404 4 6 0 -0.708095 -0.711728 -0.320409 5 6 0 -1.893286 -1.412026 -0.124546 6 6 0 -3.081345 -0.697398 0.096355 7 1 0 -4.007660 1.241762 0.276901 8 1 0 -1.899970 2.500226 -0.120933 9 1 0 -1.899967 -2.500228 -0.120952 10 1 0 -4.007658 -1.241769 0.276892 11 8 0 2.953770 0.000004 -0.580522 12 16 0 1.703556 0.000000 0.143447 13 8 0 1.732451 -0.000006 1.588306 14 6 0 0.649566 -1.325478 -0.420973 15 1 0 0.743320 -2.245833 0.186323 16 1 0 0.884783 -1.654423 -1.451788 17 6 0 0.649565 1.325482 -0.420962 18 1 0 0.884782 1.654436 -1.451774 19 1 0 0.743318 2.245832 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 O 6.112867 5.069092 3.739448 3.739448 5.069092 12 S 4.835687 3.873360 2.556909 2.556909 3.873360 13 O 5.087721 4.251310 3.178995 3.178994 4.251310 14 C 4.275436 3.748053 2.450219 1.493334 2.561535 15 H 4.826878 4.519764 3.333250 2.171834 2.782727 16 H 4.863948 4.345386 3.068546 2.169321 3.088365 17 C 3.818614 2.561535 1.493334 2.450219 3.748053 18 H 4.363808 3.088365 2.169321 3.068546 4.345387 19 H 4.127204 2.782727 2.171834 3.333250 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 O 6.112867 7.123106 5.479154 5.479154 7.123106 12 S 4.835687 5.846176 4.393908 4.393908 5.846176 13 O 5.087721 6.017528 4.729391 4.729390 6.017527 14 C 3.818614 5.363535 4.607187 2.823149 4.709964 15 H 4.127204 5.894348 5.441183 2.673219 4.856763 16 H 4.363808 5.942411 5.175629 3.200210 5.205248 17 C 4.275436 4.709964 2.823149 4.607187 5.363535 18 H 4.863948 5.205248 3.200210 5.175630 5.942412 19 H 4.826878 4.856763 2.673220 5.441183 5.894347 11 12 13 14 15 11 O 0.000000 12 S 1.444702 0.000000 13 O 2.489062 1.445147 0.000000 14 C 2.663027 1.785037 2.639453 0.000000 15 H 3.243135 2.442879 2.826248 1.106640 0.000000 16 H 2.788716 2.439730 3.563398 1.107299 1.747337 17 C 2.663027 1.785037 2.639454 2.650959 3.623793 18 H 2.788716 2.439730 3.563398 3.161924 4.232667 19 H 3.243135 2.442879 2.826248 3.623793 4.491666 16 17 18 19 16 H 0.000000 17 C 3.161924 0.000000 18 H 3.308859 1.107299 0.000000 19 H 4.232667 1.106640 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): 2.4904210 0.7048899 0.6281822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131859428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425585805E-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 -0.000510987 0.000011749 -0.001207223 2 6 -0.000326230 -0.000035714 -0.000140192 3 6 -0.000166372 -0.000000180 0.000802504 4 6 -0.000166372 0.000000173 0.000802505 5 6 -0.000326230 0.000035714 -0.000140195 6 6 -0.000510988 -0.000011740 -0.001207226 7 1 -0.000044343 -0.000004016 -0.000176524 8 1 -0.000026859 -0.000003039 -0.000013043 9 1 -0.000026860 0.000003039 -0.000013043 10 1 -0.000044343 0.000004017 -0.000176524 11 8 -0.000834578 0.000000006 -0.001905836 12 16 0.000758764 0.000000000 0.000194227 13 8 0.002683681 0.000000005 -0.000012354 14 6 -0.000175586 -0.000119657 0.001287639 15 1 -0.000024218 0.000043303 0.000165303 16 1 -0.000029337 -0.000082332 0.000143522 17 6 -0.000175586 0.000119646 0.001287638 18 1 -0.000029338 0.000082331 0.000143522 19 1 -0.000024218 -0.000043304 0.000165302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683681 RMS 0.000603648 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 = 0.005835861 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 = 12.45441 # 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 -3.085693 0.697408 0.086175 2 6 0 -1.895967 1.411892 -0.125747 3 6 0 -0.709345 0.711643 -0.313651 4 6 0 -0.709344 -0.711641 -0.313657 5 6 0 -1.895966 -1.411893 -0.125758 6 6 0 -3.085692 -0.697412 0.086170 7 1 0 -4.013382 1.241798 0.259420 8 1 0 -1.902625 2.500102 -0.122266 9 1 0 -1.902622 -2.500103 -0.122285 10 1 0 -4.013381 -1.241805 0.259410 11 8 0 2.948670 0.000004 -0.592764 12 16 0 1.705821 0.000000 0.144012 13 8 0 1.749466 -0.000006 1.588502 14 6 0 0.648012 -1.326443 -0.410041 15 1 0 0.740929 -2.242681 0.203809 16 1 0 0.882116 -1.663243 -1.438704 17 6 0 0.648011 1.326447 -0.410030 18 1 0 0.882114 1.663256 -1.438690 19 1 0 0.740926 2.242680 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 O 6.112354 5.067746 3.737032 3.737032 5.067746 12 S 4.842347 3.878026 2.559085 2.559085 3.878026 13 O 5.110981 4.268640 3.189104 3.189104 4.268640 14 C 4.275834 3.748484 2.450613 1.493214 2.561239 15 H 4.827109 4.518598 3.331529 2.171438 2.784248 16 H 4.862246 4.347190 3.072227 2.168876 3.082976 17 C 3.818698 2.561238 1.493214 2.450613 3.748484 18 H 4.359079 3.082976 2.168876 3.072227 4.347190 19 H 4.128525 2.784248 2.171438 3.331529 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 O 6.112354 7.123092 5.477858 5.477858 7.123092 12 S 4.842347 5.853603 4.397987 4.397987 5.853602 13 O 5.110981 6.043092 4.745001 4.745000 6.043091 14 C 3.818698 5.364013 4.607712 2.822413 4.709980 15 H 4.128525 5.894757 5.439549 2.675998 4.858838 16 H 4.359079 5.940437 5.178922 3.191874 5.198759 17 C 4.275834 4.709980 2.822413 4.607712 5.364013 18 H 4.862246 5.198759 3.191874 5.178923 5.940437 19 H 4.827109 4.858837 2.675998 5.439548 5.894757 11 12 13 14 15 11 O 0.000000 12 S 1.444824 0.000000 13 O 2.489179 1.445149 0.000000 14 C 2.661931 1.784765 2.639472 0.000000 15 H 3.246273 2.442173 2.822076 1.106768 0.000000 16 H 2.784359 2.439233 3.561268 1.107424 1.747435 17 C 2.661931 1.784765 2.639472 2.652890 3.622720 18 H 2.784358 2.439233 3.561268 3.170366 4.239585 19 H 3.246273 2.442173 2.822076 3.622720 4.485360 16 17 18 19 16 H 0.000000 17 C 3.170366 0.000000 18 H 3.326499 1.107424 0.000000 19 H 4.239585 1.106768 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): 2.4925792 0.7034218 0.6267560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304733526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964484646171E-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 -0.000476765 0.000011689 -0.001163965 2 6 -0.000308024 -0.000034922 -0.000138239 3 6 -0.000160440 0.000000275 0.000770620 4 6 -0.000160440 -0.000000282 0.000770618 5 6 -0.000308025 0.000034923 -0.000138242 6 6 -0.000476765 -0.000011681 -0.001163966 7 1 -0.000040472 -0.000003980 -0.000169910 8 1 -0.000025325 -0.000002976 -0.000012844 9 1 -0.000025325 0.000002976 -0.000012845 10 1 -0.000040472 0.000003981 -0.000169910 11 8 -0.000839462 0.000000006 -0.001829428 12 16 0.000715957 0.000000000 0.000189299 13 8 0.002586348 0.000000005 -0.000036583 14 6 -0.000168783 -0.000115291 0.001251294 15 1 -0.000023614 0.000043674 0.000160303 16 1 -0.000027998 -0.000079760 0.000141099 17 6 -0.000168783 0.000115280 0.001251293 18 1 -0.000027998 0.000079758 0.000141100 19 1 -0.000023614 -0.000043675 0.000160303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586348 RMS 0.000582082 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 = 0.006105876 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 = 12.69872 # 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 -3.089900 0.697422 0.075999 2 6 0 -1.898586 1.411760 -0.126984 3 6 0 -0.710589 0.711557 -0.306931 4 6 0 -0.710588 -0.711555 -0.306937 5 6 0 -1.898584 -1.411761 -0.126995 6 6 0 -3.089899 -0.697426 0.075994 7 1 0 -4.018902 1.241834 0.241980 8 1 0 -1.905217 2.499980 -0.123625 9 1 0 -1.905214 -2.499981 -0.123645 10 1 0 -4.018900 -1.241840 0.241971 11 8 0 2.943361 0.000004 -0.604955 12 16 0 1.708026 0.000000 0.144582 13 8 0 1.766461 -0.000006 1.588554 14 6 0 0.646461 -1.327403 -0.399033 15 1 0 0.738517 -2.239412 0.221438 16 1 0 0.879497 -1.672138 -1.425439 17 6 0 0.646459 1.327407 -0.399022 18 1 0 0.879496 1.672151 -1.425425 19 1 0 0.738515 2.239411 0.221456 --------------------------------------------------------------------- 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 O 6.111491 5.066158 3.734498 3.734498 5.066158 12 S 4.848834 3.882585 2.561226 2.561226 3.882585 13 O 5.134050 4.285875 3.199213 3.199213 4.285874 14 C 4.276209 3.748905 2.451005 1.493096 2.560933 15 H 4.827310 4.517385 3.329760 2.171045 2.785806 16 H 4.860581 4.349042 3.075945 2.168442 3.077579 17 C 3.818758 2.560933 1.493096 2.451005 3.748905 18 H 4.354363 3.077579 2.168442 3.075945 4.349042 19 H 4.129848 2.785806 2.171045 3.329760 4.517385 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 O 6.111491 7.122677 5.476336 5.476336 7.122677 12 S 4.848834 5.860831 4.401972 4.401972 5.860831 13 O 5.134050 6.068430 4.760536 4.760535 6.068430 14 C 3.818758 5.364465 4.608228 2.821670 4.709968 15 H 4.129848 5.895128 5.437852 2.678860 4.860925 16 H 4.354363 5.938504 5.182270 3.183490 5.192274 17 C 4.276209 4.709968 2.821670 4.608228 5.364465 18 H 4.860581 5.192274 3.183490 5.182270 5.938505 19 H 4.827310 4.860925 2.678860 5.437852 5.895127 11 12 13 14 15 11 O 0.000000 12 S 1.444942 0.000000 13 O 2.489291 1.445154 0.000000 14 C 2.660857 1.784499 2.639486 0.000000 15 H 3.249499 2.441480 2.817910 1.106896 0.000000 16 H 2.780070 2.438745 3.559057 1.107546 1.747535 17 C 2.660857 1.784499 2.639486 2.654811 3.621553 18 H 2.780070 2.438745 3.559057 3.178854 4.246453 19 H 3.249499 2.441480 2.817910 3.621553 4.478823 16 17 18 19 16 H 0.000000 17 C 3.178854 0.000000 18 H 3.344290 1.107546 0.000000 19 H 4.246453 1.106896 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): 2.4946538 0.7019931 0.6253687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498537620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435676957E-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 -0.000444036 0.000011624 -0.001121492 2 6 -0.000290410 -0.000034141 -0.000136063 3 6 -0.000154531 0.000000735 0.000739558 4 6 -0.000154531 -0.000000742 0.000739560 5 6 -0.000290411 0.000034142 -0.000136066 6 6 -0.000444037 -0.000011615 -0.001121494 7 1 -0.000036788 -0.000003945 -0.000163437 8 1 -0.000023841 -0.000002914 -0.000012621 9 1 -0.000023841 0.000002914 -0.000012622 10 1 -0.000036788 0.000003946 -0.000163437 11 8 -0.000842449 0.000000006 -0.001754381 12 16 0.000674869 0.000000000 0.000184200 13 8 0.002490359 0.000000004 -0.000059484 14 6 -0.000162067 -0.000110912 0.001214989 15 1 -0.000023000 0.000044005 0.000155266 16 1 -0.000026716 -0.000077147 0.000138635 17 6 -0.000162068 0.000110902 0.001214988 18 1 -0.000026716 0.000077146 0.000138635 19 1 -0.000023000 -0.000044006 0.000155266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490359 RMS 0.000560924 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 = 0.006394087 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 = 12.94302 # 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 -3.093969 0.697437 0.065832 2 6 0 -1.901143 1.411630 -0.128245 3 6 0 -0.711827 0.711471 -0.300243 4 6 0 -0.711827 -0.711469 -0.300249 5 6 0 -1.901142 -1.411631 -0.128256 6 6 0 -3.093968 -0.697441 0.065827 7 1 0 -4.024219 1.241868 0.224582 8 1 0 -1.907745 2.499859 -0.125010 9 1 0 -1.907742 -2.499860 -0.125030 10 1 0 -4.024218 -1.241875 0.224573 11 8 0 2.937841 0.000004 -0.617090 12 16 0 1.710172 0.000000 0.145156 13 8 0 1.783433 -0.000006 1.588459 14 6 0 0.644913 -1.328358 -0.387950 15 1 0 0.736087 -2.236026 0.239206 16 1 0 0.876927 -1.681105 -1.411994 17 6 0 0.644911 1.328362 -0.387939 18 1 0 0.876925 1.681118 -1.411980 19 1 0 0.736084 2.236025 0.239224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395394 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431262 3.911497 9 H 3.415592 3.911497 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395394 2.158879 11 O 6.110280 5.064328 3.731843 3.731843 5.064329 12 S 4.855150 3.887036 2.563328 2.563328 3.887035 13 O 5.156924 4.303009 3.209317 3.209317 4.303008 14 C 4.276564 3.749317 2.451395 1.492979 2.560619 15 H 4.827483 4.516126 3.327942 2.170654 2.787405 16 H 4.858955 4.350941 3.079699 2.168019 3.072176 17 C 3.818796 2.560619 1.492979 2.451395 3.749317 18 H 4.349662 3.072175 2.168019 3.079699 4.350942 19 H 4.131177 2.787405 2.170654 3.327942 4.516126 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 O 6.110280 7.121862 5.474588 5.474588 7.121862 12 S 4.855150 5.867861 4.405861 4.405860 5.867861 13 O 5.156924 6.093540 4.775991 4.775990 6.093540 14 C 3.818796 5.364891 4.608735 2.820920 4.709930 15 H 4.131177 5.895462 5.436093 2.681810 4.863029 16 H 4.349662 5.936614 5.185671 3.175062 5.185797 17 C 4.276564 4.709930 2.820920 4.608735 5.364891 18 H 4.858955 5.185797 3.175061 5.185671 5.936614 19 H 4.827483 4.863029 2.681810 5.436092 5.895462 11 12 13 14 15 11 O 0.000000 12 S 1.445057 0.000000 13 O 2.489399 1.445161 0.000000 14 C 2.659806 1.784241 2.639496 0.000000 15 H 3.252813 2.440799 2.813753 1.107022 0.000000 16 H 2.775854 2.438263 3.556763 1.107667 1.747636 17 C 2.659806 1.784241 2.639496 2.656719 3.620288 18 H 2.775854 2.438263 3.556763 3.187383 4.253265 19 H 3.252813 2.440799 2.813753 3.620288 4.472051 16 17 18 19 16 H 0.000000 17 C 3.187383 0.000000 18 H 3.362222 1.107667 0.000000 19 H 4.253265 1.107022 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): 2.4966466 0.7006038 0.6240200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713309684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280622253E-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 -0.000412765 0.000011547 -0.001079802 2 6 -0.000273380 -0.000033371 -0.000133691 3 6 -0.000148659 0.000001201 0.000709305 4 6 -0.000148659 -0.000001207 0.000709302 5 6 -0.000273382 0.000033371 -0.000133694 6 6 -0.000412766 -0.000011539 -0.001079802 7 1 -0.000033283 -0.000003911 -0.000157103 8 1 -0.000022410 -0.000002852 -0.000012378 9 1 -0.000022410 0.000002852 -0.000012379 10 1 -0.000033283 0.000003912 -0.000157103 11 8 -0.000843610 0.000000005 -0.001680730 12 16 0.000635464 0.000000000 0.000178966 13 8 0.002395771 0.000000004 -0.000081052 14 6 -0.000155447 -0.000106529 0.001178753 15 1 -0.000022378 0.000044296 0.000150198 16 1 -0.000025488 -0.000074500 0.000136131 17 6 -0.000155447 0.000106519 0.001178752 18 1 -0.000025489 0.000074498 0.000136131 19 1 -0.000022378 -0.000044297 0.000150197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395771 RMS 0.000540173 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 = 0.006701839 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 = 13.18732 # 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 -3.097900 0.697453 0.055675 2 6 0 -1.903638 1.411502 -0.129529 3 6 0 -0.713058 0.711386 -0.293587 4 6 0 -0.713058 -0.711384 -0.293592 5 6 0 -1.903636 -1.411503 -0.129541 6 6 0 -3.097899 -0.697456 0.055670 7 1 0 -4.029337 1.241902 0.207225 8 1 0 -1.910209 2.499740 -0.126419 9 1 0 -1.910206 -2.499741 -0.126438 10 1 0 -4.029335 -1.241908 0.207216 11 8 0 2.932112 0.000004 -0.629168 12 16 0 1.712260 0.000000 0.145733 13 8 0 1.800377 -0.000006 1.588216 14 6 0 0.643368 -1.329305 -0.376794 15 1 0 0.733638 -2.232519 0.257108 16 1 0 0.874403 -1.690139 -1.398368 17 6 0 0.643367 1.329309 -0.376783 18 1 0 0.874401 1.690151 -1.398354 19 1 0 0.733635 2.232518 0.257127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403720 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 1.403720 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 O 6.108722 5.062256 3.729068 3.729068 5.062256 12 S 4.861294 3.891378 2.565392 2.565392 3.891377 13 O 5.179599 4.320038 3.219412 3.219412 4.320038 14 C 4.276899 3.749720 2.451782 1.492863 2.560298 15 H 4.827628 4.514820 3.326075 2.170265 2.789047 16 H 4.857368 4.352888 3.083487 2.167607 3.066768 17 C 3.818814 2.560298 1.492863 2.451782 3.749720 18 H 4.344977 3.066768 2.167607 3.083488 4.352888 19 H 4.132514 2.789047 2.170265 3.326074 4.514820 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 O 6.108722 7.120648 5.472614 5.472614 7.120648 12 S 4.861294 5.874694 4.409653 4.409653 5.874694 13 O 5.179599 6.118417 4.791361 4.791361 6.118417 14 C 3.818814 5.365292 4.609233 2.820166 4.709869 15 H 4.132514 5.895763 5.434270 2.684851 4.865153 16 H 4.344977 5.934767 5.189123 3.166592 5.179330 17 C 4.276899 4.709869 2.820166 4.609233 5.365292 18 H 4.857368 5.179330 3.166592 5.189123 5.934767 19 H 4.827628 4.865153 2.684851 5.434270 5.895763 11 12 13 14 15 11 O 0.000000 12 S 1.445168 0.000000 13 O 2.489501 1.445172 0.000000 14 C 2.658778 1.783989 2.639502 0.000000 15 H 3.256215 2.440133 2.809608 1.107148 0.000000 16 H 2.771717 2.437790 3.554386 1.107786 1.747739 17 C 2.658778 1.783989 2.639502 2.658614 3.618921 18 H 2.771717 2.437790 3.554386 3.195947 4.260013 19 H 3.256215 2.440133 2.809608 3.618921 4.465038 16 17 18 19 16 H 0.000000 17 C 3.195947 0.000000 18 H 3.380290 1.107786 0.000000 19 H 4.260013 1.107148 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): 2.4985594 0.6992537 0.6227098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949087253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021420889E-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 -0.000382928 0.000011435 -0.001038886 2 6 -0.000256910 -0.000032608 -0.000131148 3 6 -0.000142848 0.000001691 0.000679830 4 6 -0.000142848 -0.000001697 0.000679833 5 6 -0.000256911 0.000032608 -0.000131150 6 6 -0.000382929 -0.000011427 -0.001038889 7 1 -0.000029960 -0.000003877 -0.000150905 8 1 -0.000021027 -0.000002792 -0.000012118 9 1 -0.000021027 0.000002792 -0.000012118 10 1 -0.000029960 0.000003878 -0.000150905 11 8 -0.000843030 0.000000005 -0.001608495 12 16 0.000597734 0.000000000 0.000173619 13 8 0.002302632 0.000000004 -0.000101281 14 6 -0.000148930 -0.000102154 0.001142616 15 1 -0.000021749 0.000044543 0.000145101 16 1 -0.000024316 -0.000071820 0.000133589 17 6 -0.000148930 0.000102144 0.001142615 18 1 -0.000024316 0.000071819 0.000133590 19 1 -0.000021749 -0.000044544 0.000145101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302632 RMS 0.000519830 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 = 0.007030274 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43163 # 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 -3.101693 0.697469 0.045528 2 6 0 -1.906069 1.411375 -0.130837 3 6 0 -0.714282 0.711301 -0.286961 4 6 0 -0.714281 -0.711300 -0.286967 5 6 0 -1.906068 -1.411377 -0.130848 6 6 0 -3.101692 -0.697472 0.045522 7 1 0 -4.034255 1.241935 0.189910 8 1 0 -1.912607 2.499622 -0.127850 9 1 0 -1.912604 -2.499623 -0.127870 10 1 0 -4.034253 -1.241941 0.189900 11 8 0 2.926174 0.000004 -0.641185 12 16 0 1.714288 0.000000 0.146313 13 8 0 1.817291 -0.000006 1.587824 14 6 0 0.641828 -1.330245 -0.365566 15 1 0 0.731172 -2.228890 0.275140 16 1 0 0.871927 -1.699236 -1.384561 17 6 0 0.641827 1.330248 -0.365555 18 1 0 0.871925 1.699249 -1.384547 19 1 0 0.731169 2.228889 0.275159 --------------------------------------------------------------------- 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 3.881335 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 3.881335 3.395762 2.158880 11 O 6.106817 5.059941 3.726169 3.726169 5.059941 12 S 4.867267 3.895610 2.567416 2.567416 3.895610 13 O 5.202071 4.336958 3.229494 3.229494 4.336957 14 C 4.277215 3.750115 2.452167 1.492750 2.559970 15 H 4.827748 4.513468 3.324157 2.169880 2.790733 16 H 4.855821 4.354881 3.087308 2.167207 3.061357 17 C 3.818813 2.559970 1.492750 2.452167 3.750115 18 H 4.340312 3.061357 2.167207 3.087308 4.354881 19 H 4.133862 2.790733 2.169880 3.324157 4.513468 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 4.999246 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 O 6.106817 7.119037 5.470412 5.470412 7.119037 12 S 4.867267 5.881330 4.413348 4.413348 5.881330 13 O 5.202071 6.143058 4.806642 4.806642 6.143058 14 C 3.818813 5.365670 4.609721 2.819409 4.709785 15 H 4.133862 5.896032 5.432384 2.687985 4.867301 16 H 4.340312 5.932964 5.192625 3.158085 5.172876 17 C 4.277215 4.709785 2.819409 4.609721 5.365670 18 H 4.855821 5.172876 3.158085 5.192626 5.932964 19 H 4.827748 4.867301 2.687985 5.432384 5.896031 11 12 13 14 15 11 O 0.000000 12 S 1.445276 0.000000 13 O 2.489599 1.445186 0.000000 14 C 2.657775 1.783744 2.639504 0.000000 15 H 3.259702 2.439481 2.805480 1.107272 0.000000 16 H 2.767663 2.437324 3.551924 1.107903 1.747842 17 C 2.657775 1.783744 2.639504 2.660493 3.617450 18 H 2.767663 2.437324 3.551924 3.204543 4.266691 19 H 3.259702 2.439481 2.805480 3.617450 4.457779 16 17 18 19 16 H 0.000000 17 C 3.204543 0.000000 18 H 3.398485 1.107903 0.000000 19 H 4.266690 1.107272 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): 2.5003940 0.6979427 0.6214379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205893505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660003900E-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 -0.000354458 0.000011343 -0.000998749 2 6 -0.000241055 -0.000031861 -0.000128444 3 6 -0.000137081 0.000002161 0.000651133 4 6 -0.000137081 -0.000002167 0.000651130 5 6 -0.000241056 0.000031862 -0.000128445 6 6 -0.000354458 -0.000011335 -0.000998749 7 1 -0.000026799 -0.000003844 -0.000144844 8 1 -0.000019698 -0.000002733 -0.000011842 9 1 -0.000019698 0.000002733 -0.000011843 10 1 -0.000026799 0.000003845 -0.000144843 11 8 -0.000840735 0.000000005 -0.001537715 12 16 0.000561572 0.000000000 0.000168202 13 8 0.002210991 0.000000004 -0.000120184 14 6 -0.000142514 -0.000097792 0.001106599 15 1 -0.000021116 0.000044747 0.000139987 16 1 -0.000023193 -0.000069114 0.000131012 17 6 -0.000142514 0.000097782 0.001106598 18 1 -0.000023194 0.000069113 0.000131012 19 1 -0.000021115 -0.000044748 0.000139985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210991 RMS 0.000499890 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 = 0.007381720 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67593 # 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 -3.105348 0.697485 0.035391 2 6 0 -1.908436 1.411251 -0.132167 3 6 0 -0.715496 0.711218 -0.280366 4 6 0 -0.715495 -0.711216 -0.280371 5 6 0 -1.908435 -1.411252 -0.132178 6 6 0 -3.105347 -0.697489 0.035385 7 1 0 -4.038975 1.241967 0.172636 8 1 0 -1.914939 2.499507 -0.129303 9 1 0 -1.914936 -2.499508 -0.129323 10 1 0 -4.038974 -1.241973 0.172627 11 8 0 2.920029 0.000004 -0.653140 12 16 0 1.716257 0.000000 0.146895 13 8 0 1.834171 -0.000006 1.587280 14 6 0 0.640292 -1.331175 -0.354267 15 1 0 0.728690 -2.225137 0.293298 16 1 0 0.869496 -1.708393 -1.370573 17 6 0 0.640291 1.331178 -0.354256 18 1 0 0.869494 1.708405 -1.370559 19 1 0 0.728687 2.225135 0.293317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391084 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 O 6.104565 5.057381 3.723148 3.723148 5.057381 12 S 4.873068 3.899731 2.569398 2.569398 3.899731 13 O 5.224337 4.353763 3.239559 3.239559 4.353763 14 C 4.277512 3.750500 2.452548 1.492638 2.559638 15 H 4.827844 4.512070 3.322190 2.169498 2.792466 16 H 4.854314 4.356919 3.091160 2.166818 3.055947 17 C 3.818796 2.559638 1.492638 2.452548 3.750500 18 H 4.335669 3.055947 2.166818 3.091160 4.356919 19 H 4.135223 2.792466 2.169498 3.322189 4.512070 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 O 6.104565 7.117030 5.467982 5.467982 7.117030 12 S 4.873068 5.887771 4.416945 4.416945 5.887770 13 O 5.224337 6.167460 4.821830 4.821830 6.167460 14 C 3.818796 5.366026 4.610199 2.818651 4.709682 15 H 4.135223 5.896270 5.430435 2.691216 4.869476 16 H 4.335669 5.931207 5.196176 3.149544 5.166439 17 C 4.277512 4.709682 2.818651 4.610199 5.366026 18 H 4.854314 5.166439 3.149544 5.196177 5.931207 19 H 4.827844 4.869476 2.691217 5.430435 5.896270 11 12 13 14 15 11 O 0.000000 12 S 1.445380 0.000000 13 O 2.489692 1.445203 0.000000 14 C 2.656795 1.783505 2.639501 0.000000 15 H 3.263275 2.438844 2.801372 1.107395 0.000000 16 H 2.763696 2.436867 3.549377 1.108018 1.747947 17 C 2.656795 1.783505 2.639501 2.662353 3.615871 18 H 2.763696 2.436867 3.549377 3.213165 4.273289 19 H 3.263275 2.438844 2.801372 3.615870 4.450272 16 17 18 19 16 H 0.000000 17 C 3.213165 0.000000 18 H 3.416798 1.108018 0.000000 19 H 4.273289 1.107395 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): 2.5021519 0.6966707 0.6202040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483757818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198292168E-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 -0.000327335 0.000011246 -0.000959381 2 6 -0.000225780 -0.000031130 -0.000125597 3 6 -0.000131384 0.000002630 0.000623186 4 6 -0.000131384 -0.000002636 0.000623190 5 6 -0.000225780 0.000031130 -0.000125599 6 6 -0.000327335 -0.000011238 -0.000959385 7 1 -0.000023802 -0.000003812 -0.000138915 8 1 -0.000018419 -0.000002674 -0.000011555 9 1 -0.000018419 0.000002674 -0.000011555 10 1 -0.000023802 0.000003813 -0.000138916 11 8 -0.000836805 0.000000005 -0.001468402 12 16 0.000526975 0.000000000 0.000162729 13 8 0.002120883 0.000000004 -0.000137763 14 6 -0.000136209 -0.000093455 0.001070728 15 1 -0.000020477 0.000044906 0.000134855 16 1 -0.000022120 -0.000066383 0.000128399 17 6 -0.000136209 0.000093445 0.001070728 18 1 -0.000022119 0.000066382 0.000128399 19 1 -0.000020477 -0.000044907 0.000134855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120883 RMS 0.000480352 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 = 0.007757458 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92023 # 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 -3.108866 0.697502 0.025265 2 6 0 -1.910738 1.411130 -0.133518 3 6 0 -0.716701 0.711135 -0.273801 4 6 0 -0.716700 -0.711134 -0.273806 5 6 0 -1.910737 -1.411131 -0.133529 6 6 0 -3.108865 -0.697505 0.025259 7 1 0 -4.043499 1.241998 0.155405 8 1 0 -1.917204 2.499394 -0.130777 9 1 0 -1.917201 -2.499395 -0.130797 10 1 0 -4.043498 -1.242004 0.155395 11 8 0 2.913676 0.000004 -0.665029 12 16 0 1.718167 0.000000 0.147479 13 8 0 1.851014 -0.000006 1.586583 14 6 0 0.638761 -1.332094 -0.342900 15 1 0 0.726193 -2.221257 0.311577 16 1 0 0.867111 -1.717605 -1.356405 17 6 0 0.638760 1.332098 -0.342889 18 1 0 0.867109 1.717618 -1.356391 19 1 0 0.726190 2.221255 0.311595 --------------------------------------------------------------------- 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 3.910531 9 H 3.415343 3.910531 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 O 6.101968 5.054577 3.720001 3.720001 5.054578 12 S 4.878697 3.903742 2.571337 2.571337 3.903742 13 O 5.246393 4.370450 3.249602 3.249602 4.370450 14 C 4.277793 3.750875 2.452925 1.492529 2.559301 15 H 4.827918 4.510626 3.320171 2.169121 2.794248 16 H 4.852849 4.359000 3.095040 2.166440 3.050539 17 C 3.818762 2.559301 1.492529 2.452925 3.750875 18 H 4.331049 3.050539 2.166440 3.095040 4.359000 19 H 4.136600 2.794248 2.169121 3.320170 4.510626 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 O 6.101968 7.114629 5.465325 5.465325 7.114629 12 S 4.878697 5.894015 4.420443 4.420443 5.894015 13 O 5.246393 6.191618 4.836920 4.836919 6.191618 14 C 3.818762 5.366360 4.610667 2.817893 4.709561 15 H 4.136600 5.896481 5.428422 2.694548 4.871681 16 H 4.331049 5.929495 5.199774 3.140972 5.160021 17 C 4.277793 4.709561 2.817893 4.610667 5.366360 18 H 4.852849 5.160021 3.140972 5.199775 5.929495 19 H 4.827918 4.871681 2.694548 5.428421 5.896480 11 12 13 14 15 11 O 0.000000 12 S 1.445480 0.000000 13 O 2.489781 1.445223 0.000000 14 C 2.655841 1.783274 2.639493 0.000000 15 H 3.266932 2.438221 2.797288 1.107517 0.000000 16 H 2.759821 2.436418 3.546744 1.108131 1.748052 17 C 2.655841 1.783274 2.639493 2.664192 3.614180 18 H 2.759821 2.436418 3.546744 3.221809 4.279802 19 H 3.266932 2.438221 2.797288 3.614180 4.442511 16 17 18 19 16 H 0.000000 17 C 3.221808 0.000000 18 H 3.435223 1.108131 0.000000 19 H 4.279802 1.107517 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): 2.5038351 0.6954375 0.6190081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782702389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638193444E-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 -0.000301525 0.000011138 -0.000920790 2 6 -0.000211080 -0.000030412 -0.000122621 3 6 -0.000125764 0.000003103 0.000595988 4 6 -0.000125765 -0.000003109 0.000595983 5 6 -0.000211080 0.000030412 -0.000122623 6 6 -0.000301525 -0.000011131 -0.000920788 7 1 -0.000020965 -0.000003781 -0.000133120 8 1 -0.000017191 -0.000002617 -0.000011255 9 1 -0.000017191 0.000002617 -0.000011256 10 1 -0.000020964 0.000003782 -0.000133119 11 8 -0.000831305 0.000000005 -0.001400571 12 16 0.000493908 0.000000000 0.000157217 13 8 0.002032339 0.000000003 -0.000154029 14 6 -0.000130015 -0.000089150 0.001035024 15 1 -0.000019836 0.000045018 0.000129715 16 1 -0.000021094 -0.000063633 0.000125752 17 6 -0.000130015 0.000089141 0.001035025 18 1 -0.000021095 0.000063632 0.000125752 19 1 -0.000019836 -0.000045019 0.000129714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032339 RMS 0.000461213 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 = 0.008159478 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16454 # 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 -3.112246 0.697519 0.015150 2 6 0 -1.912975 1.411010 -0.134890 3 6 0 -0.717896 0.711054 -0.267266 4 6 0 -0.717895 -0.711053 -0.267271 5 6 0 -1.912973 -1.411011 -0.134901 6 6 0 -3.112245 -0.697522 0.015144 7 1 0 -4.047828 1.242028 0.138215 8 1 0 -1.919402 2.499282 -0.132271 9 1 0 -1.919399 -2.499284 -0.132291 10 1 0 -4.047826 -1.242034 0.138206 11 8 0 2.907117 0.000004 -0.676851 12 16 0 1.720018 0.000000 0.148065 13 8 0 1.867817 -0.000006 1.585733 14 6 0 0.637235 -1.333003 -0.331464 15 1 0 0.723681 -2.217248 0.329971 16 1 0 0.864771 -1.726869 -1.342057 17 6 0 0.637234 1.333006 -0.331453 18 1 0 0.864769 1.726881 -1.342043 19 1 0 0.723679 2.217246 0.329990 --------------------------------------------------------------------- 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 O 6.099026 5.051528 3.716728 3.716728 5.051529 12 S 4.884155 3.907640 2.573232 2.573232 3.907640 13 O 5.268235 4.387015 3.259620 3.259620 4.387015 14 C 4.278057 3.751242 2.453298 1.492421 2.558962 15 H 4.827972 4.509136 3.318100 2.168747 2.796081 16 H 4.851425 4.361125 3.098948 2.166074 3.045136 17 C 3.818714 2.558962 1.492421 2.453298 3.751242 18 H 4.326454 3.045136 2.166074 3.098948 4.361125 19 H 4.137996 2.796081 2.168747 3.318100 4.509136 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 O 6.099026 7.111836 5.462439 5.462439 7.111836 12 S 4.884155 5.900065 4.423842 4.423842 5.900065 13 O 5.268235 6.215530 4.851908 4.851907 6.215530 14 C 3.818714 5.366675 4.611126 2.817137 4.709423 15 H 4.137996 5.896665 5.426344 2.697981 4.873920 16 H 4.326454 5.927831 5.203417 3.132373 5.153625 17 C 4.278057 4.709423 2.817137 4.611126 5.366674 18 H 4.851426 5.153625 3.132373 5.203418 5.927831 19 H 4.827972 4.873920 2.697981 5.426344 5.896664 11 12 13 14 15 11 O 0.000000 12 S 1.445576 0.000000 13 O 2.489866 1.445245 0.000000 14 C 2.654913 1.783049 2.639481 0.000000 15 H 3.270671 2.437615 2.793232 1.107637 0.000000 16 H 2.756042 2.435978 3.544025 1.108242 1.748158 17 C 2.654913 1.783049 2.639481 2.666009 3.612375 18 H 2.756042 2.435978 3.544025 3.230469 4.286220 19 H 3.270671 2.437615 2.793233 3.612375 4.434493 16 17 18 19 16 H 0.000000 17 C 3.230469 0.000000 18 H 3.453750 1.108242 0.000000 19 H 4.286220 1.107637 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): 2.5054451 0.6942431 0.6178498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102746688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981599739E-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 -0.000276989 0.000011029 -0.000882960 2 6 -0.000196956 -0.000029709 -0.000119528 3 6 -0.000120229 0.000003570 0.000569512 4 6 -0.000120229 -0.000003575 0.000569518 5 6 -0.000196956 0.000029710 -0.000119528 6 6 -0.000276990 -0.000011022 -0.000882966 7 1 -0.000018280 -0.000003750 -0.000127454 8 1 -0.000016013 -0.000002561 -0.000010946 9 1 -0.000016013 0.000002561 -0.000010946 10 1 -0.000018281 0.000003751 -0.000127455 11 8 -0.000824288 0.000000004 -0.001334230 12 16 0.000462331 -0.000000001 0.000151680 13 8 0.001945385 0.000000004 -0.000168995 14 6 -0.000123938 -0.000084887 0.000999508 15 1 -0.000019191 0.000045082 0.000124568 16 1 -0.000020116 -0.000060866 0.000123073 17 6 -0.000123938 0.000084878 0.000999507 18 1 -0.000020116 0.000060866 0.000123074 19 1 -0.000019192 -0.000045083 0.000124569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945385 RMS 0.000442469 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 = 0.008587069 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40884 # 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 -3.115490 0.697536 0.005047 2 6 0 -1.915144 1.410893 -0.136282 3 6 0 -0.719079 0.710974 -0.260760 4 6 0 -0.719078 -0.710973 -0.260766 5 6 0 -1.915143 -1.410894 -0.136293 6 6 0 -3.115489 -0.697539 0.005042 7 1 0 -4.051962 1.242057 0.121068 8 1 0 -1.921531 2.499174 -0.133784 9 1 0 -1.921529 -2.499175 -0.133804 10 1 0 -4.051960 -1.242063 0.121058 11 8 0 2.900352 0.000005 -0.688603 12 16 0 1.721810 0.000000 0.148652 13 8 0 1.884577 -0.000005 1.584728 14 6 0 0.635715 -1.333898 -0.319962 15 1 0 0.721156 -2.213108 0.348477 16 1 0 0.862475 -1.736180 -1.327529 17 6 0 0.635714 1.333901 -0.319951 18 1 0 0.862473 1.736192 -1.327514 19 1 0 0.721154 2.213106 0.348495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 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 O 6.095740 5.048234 3.713328 3.713328 5.048234 12 S 4.889442 3.911425 2.575081 2.575081 3.911425 13 O 5.289860 4.403452 3.269609 3.269609 4.403452 14 C 4.278305 3.751600 2.453666 1.492316 2.558620 15 H 4.828006 4.507600 3.315977 2.168378 2.797967 16 H 4.850045 4.363291 3.102881 2.165720 3.039739 17 C 3.818653 2.558620 1.492316 2.453666 3.751600 18 H 4.321888 3.039739 2.165720 3.102881 4.363291 19 H 4.139413 2.797967 2.168378 3.315977 4.507600 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 O 6.095740 7.108651 5.459325 5.459325 7.108651 12 S 4.889442 5.905921 4.427141 4.427141 5.905921 13 O 5.289860 6.239191 4.866790 4.866789 6.239191 14 C 3.818653 5.366970 4.611574 2.816384 4.709271 15 H 4.139413 5.896824 5.424202 2.701520 4.876196 16 H 4.321888 5.926214 5.207104 3.123750 5.147255 17 C 4.278305 4.709271 2.816384 4.611574 5.366970 18 H 4.850045 5.147255 3.123750 5.207105 5.926214 19 H 4.828006 4.876196 2.701520 5.424202 5.896824 11 12 13 14 15 11 O 0.000000 12 S 1.445669 0.000000 13 O 2.489947 1.445270 0.000000 14 C 2.654010 1.782831 2.639464 0.000000 15 H 3.274492 2.437024 2.789209 1.107755 0.000000 16 H 2.752363 2.435547 3.541219 1.108351 1.748264 17 C 2.654010 1.782831 2.639464 2.667799 3.610453 18 H 2.752363 2.435547 3.541219 3.239141 4.292538 19 H 3.274492 2.437024 2.789209 3.610453 4.426214 16 17 18 19 16 H 0.000000 17 C 3.239140 0.000000 18 H 3.472371 1.108351 0.000000 19 H 4.292538 1.107755 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): 2.5069837 0.6930872 0.6167291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443932212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230384609E-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 -0.000253697 0.000010911 -0.000845907 2 6 -0.000183395 -0.000029022 -0.000116331 3 6 -0.000114785 0.000004025 0.000543771 4 6 -0.000114786 -0.000004029 0.000543765 5 6 -0.000183395 0.000029023 -0.000116333 6 6 -0.000253696 -0.000010904 -0.000845904 7 1 -0.000015746 -0.000003719 -0.000121917 8 1 -0.000014888 -0.000002504 -0.000010627 9 1 -0.000014888 0.000002504 -0.000010627 10 1 -0.000015746 0.000003720 -0.000121916 11 8 -0.000815795 0.000000004 -0.001269407 12 16 0.000432214 0.000000001 0.000146119 13 8 0.001860057 0.000000002 -0.000182615 14 6 -0.000118002 -0.000080718 0.000964194 15 1 -0.000018544 0.000045096 0.000119436 16 1 -0.000019181 -0.000058078 0.000120336 17 6 -0.000118002 0.000080710 0.000964194 18 1 -0.000019182 0.000058075 0.000120336 19 1 -0.000018543 -0.000045096 0.000119434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860057 RMS 0.000424118 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 = 0.009039564 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65315 # 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 -3.118597 0.697553 -0.005044 2 6 0 -1.917247 1.410779 -0.137694 3 6 0 -0.720251 0.710895 -0.254283 4 6 0 -0.720250 -0.710894 -0.254289 5 6 0 -1.917245 -1.410780 -0.137705 6 6 0 -3.118596 -0.697557 -0.005049 7 1 0 -4.055902 1.242085 0.103962 8 1 0 -1.923592 2.499067 -0.135316 9 1 0 -1.923590 -2.499068 -0.135336 10 1 0 -4.055901 -1.242091 0.103953 11 8 0 2.893381 0.000005 -0.700283 12 16 0 1.723543 0.000000 0.149241 13 8 0 1.901290 -0.000005 1.583567 14 6 0 0.634201 -1.334780 -0.308395 15 1 0 0.718619 -2.208836 0.367088 16 1 0 0.860223 -1.745532 -1.312822 17 6 0 0.634199 1.334783 -0.308384 18 1 0 0.860221 1.745544 -1.312807 19 1 0 0.718616 2.208834 0.367106 --------------------------------------------------------------------- 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 O 6.092111 5.044694 3.709800 3.709800 5.044694 12 S 4.894558 3.915096 2.576884 2.576884 3.915096 13 O 5.311265 4.419759 3.279565 3.279565 4.419759 14 C 4.278538 3.751948 2.454028 1.492212 2.558278 15 H 4.828023 4.506019 3.313802 2.168014 2.799909 16 H 4.848707 4.365497 3.106837 2.165378 3.034351 17 C 3.818580 2.558278 1.492212 2.454028 3.751948 18 H 4.317351 3.034351 2.165378 3.106837 4.365497 19 H 4.140854 2.799909 2.168014 3.313801 4.506019 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 O 6.092111 7.105077 5.455982 5.455982 7.105077 12 S 4.894558 5.911583 4.430339 4.430339 5.911583 13 O 5.311264 6.262600 4.881562 4.881562 6.262600 14 C 3.818580 5.367247 4.612011 2.815637 4.709106 15 H 4.140854 5.896961 5.421997 2.705167 4.878512 16 H 4.317351 5.924645 5.210832 3.115109 5.140912 17 C 4.278538 4.709106 2.815637 4.612011 5.367247 18 H 4.848707 5.140912 3.115108 5.210832 5.924646 19 H 4.828023 4.878512 2.705167 5.421996 5.896961 11 12 13 14 15 11 O 0.000000 12 S 1.445757 0.000000 13 O 2.490024 1.445298 0.000000 14 C 2.653134 1.782620 2.639443 0.000000 15 H 3.278392 2.436450 2.785223 1.107872 0.000000 16 H 2.748788 2.435125 3.538326 1.108457 1.748370 17 C 2.653134 1.782620 2.639443 2.669563 3.608411 18 H 2.748788 2.435125 3.538326 3.247818 4.298747 19 H 3.278392 2.436450 2.785223 3.608411 4.417670 16 17 18 19 16 H 0.000000 17 C 3.247818 0.000000 18 H 3.491077 1.108457 0.000000 19 H 4.298747 1.107872 1.748370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084526 0.6919699 0.6156458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806222702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386399390E-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 -0.000231612 0.000010789 -0.000809600 2 6 -0.000170398 -0.000028354 -0.000113033 3 6 -0.000109449 0.000004496 0.000518716 4 6 -0.000109448 -0.000004501 0.000518722 5 6 -0.000170398 0.000028354 -0.000113033 6 6 -0.000231613 -0.000010783 -0.000809606 7 1 -0.000013355 -0.000003689 -0.000116508 8 1 -0.000013809 -0.000002451 -0.000010302 9 1 -0.000013809 0.000002451 -0.000010302 10 1 -0.000013356 0.000003690 -0.000116509 11 8 -0.000805921 0.000000004 -0.001206073 12 16 0.000403508 -0.000000001 0.000140583 13 8 0.001776340 0.000000004 -0.000195034 14 6 -0.000112153 -0.000076558 0.000929103 15 1 -0.000017897 0.000045058 0.000114293 16 1 -0.000018291 -0.000055290 0.000117592 17 6 -0.000112153 0.000076549 0.000929102 18 1 -0.000018290 0.000055290 0.000117593 19 1 -0.000017897 -0.000045060 0.000114294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776340 RMS 0.000406152 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 = 0.009533041 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89745 # 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 -3.121567 0.697571 -0.015122 2 6 0 -1.919281 1.410667 -0.139124 3 6 0 -0.721409 0.710818 -0.247834 4 6 0 -0.721409 -0.710817 -0.247840 5 6 0 -1.919279 -1.410668 -0.139135 6 6 0 -3.121566 -0.697574 -0.015128 7 1 0 -4.059651 1.242112 0.086899 8 1 0 -1.925584 2.498963 -0.136865 9 1 0 -1.925581 -2.498964 -0.136885 10 1 0 -4.059650 -1.242118 0.086889 11 8 0 2.886207 0.000005 -0.711888 12 16 0 1.725216 0.000000 0.149830 13 8 0 1.917953 -0.000005 1.582249 14 6 0 0.632693 -1.335646 -0.296766 15 1 0 0.716071 -2.204431 0.385799 16 1 0 0.858013 -1.754923 -1.297936 17 6 0 0.632691 1.335649 -0.296755 18 1 0 0.858011 1.754935 -1.297922 19 1 0 0.716068 2.204428 0.385818 --------------------------------------------------------------------- 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 O 6.088139 5.040907 3.706143 3.706143 5.040907 12 S 4.899503 3.918653 2.578639 2.578638 3.918652 13 O 5.332445 4.435931 3.289484 3.289484 4.435931 14 C 4.278757 3.752287 2.454384 1.492111 2.557936 15 H 4.828024 4.504393 3.311573 2.167655 2.801907 16 H 4.847412 4.367742 3.110815 2.165048 3.028974 17 C 3.818497 2.557936 1.492111 2.454384 3.752287 18 H 4.312846 3.028974 2.165048 3.110815 4.367742 19 H 4.142320 2.801907 2.167655 3.311573 4.504393 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 4.997928 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 O 6.088139 7.101115 5.452411 5.452411 7.101115 12 S 4.899503 5.917051 4.433436 4.433436 5.917051 13 O 5.332445 6.285752 4.896220 4.896220 6.285752 14 C 3.818497 5.367507 4.612438 2.814896 4.708930 15 H 4.142320 5.897077 5.419726 2.708925 4.880871 16 H 4.312846 5.923125 5.214600 3.106451 5.134600 17 C 4.278757 4.708930 2.814896 4.612438 5.367507 18 H 4.847412 5.134600 3.106451 5.214600 5.923125 19 H 4.828024 4.880871 2.708925 5.419726 5.897077 11 12 13 14 15 11 O 0.000000 12 S 1.445842 0.000000 13 O 2.490097 1.445328 0.000000 14 C 2.652285 1.782416 2.639418 0.000000 15 H 3.282369 2.435893 2.781277 1.107986 0.000000 16 H 2.745322 2.434712 3.535347 1.108560 1.748477 17 C 2.652285 1.782416 2.639418 2.671296 3.606245 18 H 2.745322 2.434712 3.535347 3.256497 4.304839 19 H 3.282369 2.435893 2.781277 3.606245 4.408859 16 17 18 19 16 H 0.000000 17 C 3.256497 0.000000 18 H 3.509857 1.108560 0.000000 19 H 4.304839 1.107986 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): 2.5098533 0.6908909 0.6145997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189654328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451463110E-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 -0.000210699 0.000010665 -0.000774056 2 6 -0.000157953 -0.000027702 -0.000109643 3 6 -0.000104215 0.000004954 0.000494361 4 6 -0.000104216 -0.000004958 0.000494355 5 6 -0.000157953 0.000027703 -0.000109645 6 6 -0.000210699 -0.000010660 -0.000774052 7 1 -0.000011103 -0.000003660 -0.000111227 8 1 -0.000012778 -0.000002399 -0.000009969 9 1 -0.000012778 0.000002399 -0.000009970 10 1 -0.000011103 0.000003661 -0.000111226 11 8 -0.000794692 0.000000004 -0.001144243 12 16 0.000376177 0.000000001 0.000135065 13 8 0.001694266 0.000000002 -0.000206204 14 6 -0.000106435 -0.000072468 0.000894246 15 1 -0.000017249 0.000044972 0.000109162 16 1 -0.000017442 -0.000052498 0.000114821 17 6 -0.000106435 0.000072461 0.000894247 18 1 -0.000017443 0.000052495 0.000114820 19 1 -0.000017248 -0.000044972 0.000109159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694266 RMS 0.000388565 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 = 0.010063459 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 = 15.14175 # 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 -3.124402 0.697588 -0.025188 2 6 0 -1.921247 1.410558 -0.140573 3 6 0 -0.722555 0.710742 -0.241414 4 6 0 -0.722554 -0.710741 -0.241419 5 6 0 -1.921245 -1.410559 -0.140584 6 6 0 -3.124401 -0.697592 -0.025193 7 1 0 -4.063209 1.242139 0.069878 8 1 0 -1.927506 2.498862 -0.138430 9 1 0 -1.927503 -2.498863 -0.138450 10 1 0 -4.063207 -1.242144 0.069868 11 8 0 2.878830 0.000005 -0.723417 12 16 0 1.726831 0.000000 0.150419 13 8 0 1.934562 -0.000005 1.580773 14 6 0 0.631192 -1.336497 -0.285075 15 1 0 0.713512 -2.199890 0.404606 16 1 0 0.855846 -1.764346 -1.282874 17 6 0 0.631190 1.336500 -0.285064 18 1 0 0.855844 1.764358 -1.282859 19 1 0 0.713509 2.199888 0.404624 --------------------------------------------------------------------- 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 O 6.083826 5.036874 3.702357 3.702357 5.036874 12 S 4.904276 3.922094 2.580344 2.580344 3.922094 13 O 5.353398 4.451964 3.299363 3.299363 4.451964 14 C 4.278963 3.752617 2.454735 1.492013 2.557596 15 H 4.828010 4.502722 3.309291 2.167302 2.803965 16 H 4.846160 4.370025 3.114811 2.164730 3.023611 17 C 3.818405 2.557596 1.492013 2.454735 3.752617 18 H 4.308375 3.023611 2.164730 3.114812 4.370025 19 H 4.143815 2.803965 2.167302 3.309291 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 2.484282 4.312741 2.486759 0.000000 11 O 6.083826 7.096768 5.448611 5.448611 7.096768 12 S 4.904276 5.922327 4.436431 4.436431 5.922327 13 O 5.353398 6.308644 4.910761 4.910761 6.308644 14 C 3.818405 5.367751 4.612853 2.814163 4.708744 15 H 4.143815 5.897174 5.417392 2.712795 4.883275 16 H 4.308375 5.921654 5.218404 3.097782 5.128323 17 C 4.278963 4.708744 2.814163 4.612853 5.367751 18 H 4.846160 5.128323 3.097782 5.218405 5.921654 19 H 4.828010 4.883275 2.712795 5.417392 5.897174 11 12 13 14 15 11 O 0.000000 12 S 1.445922 0.000000 13 O 2.490167 1.445360 0.000000 14 C 2.651463 1.782219 2.639389 0.000000 15 H 3.286422 2.435353 2.777378 1.108099 0.000000 16 H 2.741968 2.434309 3.532280 1.108660 1.748583 17 C 2.651463 1.782219 2.639389 2.672996 3.603952 18 H 2.741968 2.434309 3.532280 3.265171 4.310807 19 H 3.286422 2.435353 2.777378 3.603952 4.399778 16 17 18 19 16 H 0.000000 17 C 3.265171 0.000000 18 H 3.528704 1.108660 0.000000 19 H 4.310807 1.108099 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): 2.5111877 0.6898502 0.6135908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594233453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427384333E-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 -0.000190926 0.000010536 -0.000739247 2 6 -0.000146053 -0.000027068 -0.000106175 3 6 -0.000099098 0.000005408 0.000470669 4 6 -0.000099097 -0.000005412 0.000470675 5 6 -0.000146053 0.000027069 -0.000106174 6 6 -0.000190927 -0.000010530 -0.000739253 7 1 -0.000008984 -0.000003631 -0.000106067 8 1 -0.000011794 -0.000002349 -0.000009632 9 1 -0.000011794 0.000002349 -0.000009632 10 1 -0.000008985 0.000003632 -0.000106068 11 8 -0.000782169 0.000000003 -0.001083914 12 16 0.000350199 -0.000000002 0.000129582 13 8 0.001613836 0.000000005 -0.000216156 14 6 -0.000100841 -0.000068454 0.000859638 15 1 -0.000016601 0.000044832 0.000104040 16 1 -0.000016636 -0.000049701 0.000112019 17 6 -0.000100841 0.000068446 0.000859636 18 1 -0.000016635 0.000049702 0.000112019 19 1 -0.000016601 -0.000044834 0.000104042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613836 RMS 0.000371353 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 = 0.010634473 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 = 15.38606 # 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 -3.127100 0.697606 -0.035240 2 6 0 -1.923143 1.410452 -0.142039 3 6 0 -0.723686 0.710668 -0.235020 4 6 0 -0.723685 -0.710667 -0.235026 5 6 0 -1.923141 -1.410453 -0.142050 6 6 0 -3.127100 -0.697609 -0.035245 7 1 0 -4.066577 1.242164 0.052899 8 1 0 -1.929358 2.498763 -0.140012 9 1 0 -1.929355 -2.498764 -0.140032 10 1 0 -4.066575 -1.242169 0.052889 11 8 0 2.871250 0.000005 -0.734866 12 16 0 1.728386 0.000000 0.151009 13 8 0 1.951116 -0.000005 1.579139 14 6 0 0.629697 -1.337329 -0.273324 15 1 0 0.710944 -2.195213 0.423501 16 1 0 0.853720 -1.773798 -1.267634 17 6 0 0.629696 1.337332 -0.273313 18 1 0 0.853718 1.773809 -1.267620 19 1 0 0.710942 2.195210 0.423519 --------------------------------------------------------------------- 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 O 6.079172 5.032595 3.698439 3.698439 5.032595 12 S 4.908879 3.925420 2.582000 2.582000 3.925420 13 O 5.374120 4.467855 3.309199 3.309198 4.467855 14 C 4.279156 3.752937 2.455078 1.491917 2.557257 15 H 4.827984 4.501008 3.306956 2.166955 2.806083 16 H 4.844952 4.372343 3.118825 2.164425 3.018264 17 C 3.818304 2.557257 1.491917 2.455078 3.752937 18 H 4.303939 3.018264 2.164425 3.118826 4.372343 19 H 4.145340 2.806083 2.166955 3.306955 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 O 6.079172 7.092036 5.444583 5.444583 7.092036 12 S 4.908879 5.927410 4.439325 4.439325 5.927410 13 O 5.374120 6.331273 4.925181 4.925180 6.331273 14 C 3.818304 5.367979 4.613257 2.813440 4.708550 15 H 4.145340 5.897254 5.414993 2.716780 4.885728 16 H 4.303939 5.920232 5.222244 3.089105 5.122081 17 C 4.279156 4.708550 2.813440 4.613257 5.367979 18 H 4.844953 5.122081 3.089105 5.222245 5.920233 19 H 4.827984 4.885728 2.716780 5.414993 5.897254 11 12 13 14 15 11 O 0.000000 12 S 1.445998 0.000000 13 O 2.490234 1.445394 0.000000 14 C 2.650668 1.782029 2.639356 0.000000 15 H 3.290549 2.434831 2.773529 1.108210 0.000000 16 H 2.738731 2.433917 3.529127 1.108758 1.748689 17 C 2.650668 1.782029 2.639356 2.674662 3.601531 18 H 2.738731 2.433917 3.529127 3.273835 4.316643 19 H 3.290549 2.434831 2.773529 3.601531 4.390423 16 17 18 19 16 H 0.000000 17 C 3.273835 0.000000 18 H 3.547607 1.108758 0.000000 19 H 4.316643 1.108210 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): 2.5124574 0.6888476 0.6126188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019961776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993315932129E-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 -0.000172270 0.000010383 -0.000705181 2 6 -0.000134673 -0.000026453 -0.000102634 3 6 -0.000094108 0.000005877 0.000447649 4 6 -0.000094109 -0.000005880 0.000447640 5 6 -0.000134673 0.000026454 -0.000102637 6 6 -0.000172269 -0.000010378 -0.000705174 7 1 -0.000006995 -0.000003603 -0.000101033 8 1 -0.000010857 -0.000002300 -0.000009288 9 1 -0.000010857 0.000002300 -0.000009289 10 1 -0.000006995 0.000003604 -0.000101031 11 8 -0.000768418 0.000000004 -0.001025064 12 16 0.000325540 0.000000002 0.000124138 13 8 0.001535055 0.000000001 -0.000224926 14 6 -0.000095363 -0.000064509 0.000825288 15 1 -0.000015954 0.000044640 0.000098939 16 1 -0.000015868 -0.000046911 0.000109189 17 6 -0.000095363 0.000064503 0.000825290 18 1 -0.000015869 0.000046908 0.000109189 19 1 -0.000015953 -0.000044640 0.000098936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535055 RMS 0.000354507 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 = 0.011251661 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 = 15.63036 # 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 0.697623 -0.045279 2 6 0 -1.924969 1.410349 -0.143521 3 6 0 -0.724802 0.710595 -0.228653 4 6 0 -0.724801 -0.710594 -0.228659 5 6 0 -1.924968 -1.410350 -0.143532 6 6 0 -3.129663 -0.697626 -0.045284 7 1 0 -4.069755 1.242188 0.035961 8 1 0 -1.931139 2.498667 -0.141608 9 1 0 -1.931136 -2.498669 -0.141628 10 1 0 -4.069754 -1.242193 0.035951 11 8 0 2.863469 0.000005 -0.746233 12 16 0 1.729883 0.000000 0.151598 13 8 0 1.967610 -0.000005 1.577345 14 6 0 0.628210 -1.338144 -0.261515 15 1 0 0.708368 -2.190397 0.442480 16 1 0 0.851635 -1.783273 -1.252220 17 6 0 0.628209 1.338147 -0.261504 18 1 0 0.851633 1.783284 -1.252205 19 1 0 0.708366 2.190395 0.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411877 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 2.411877 1.403182 7 H 1.089460 2.158842 3.397252 3.882280 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 3.882280 3.397252 2.158842 11 O 6.074179 5.028069 3.694391 3.694391 5.028069 12 S 4.913311 3.928629 2.583605 2.583605 3.928628 13 O 5.394608 4.483599 3.318986 3.318986 4.483598 14 C 4.279337 3.753247 2.455413 1.491824 2.556922 15 H 4.827946 4.499249 3.304566 2.166615 2.808263 16 H 4.843789 4.374696 3.122855 2.164132 3.012935 17 C 3.818197 2.556922 1.491824 2.455413 3.753247 18 H 4.299541 3.012935 2.164132 3.122855 4.374696 19 H 4.146898 2.808263 2.166615 3.304566 4.499249 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 O 6.074179 7.086921 5.440327 5.440327 7.086921 12 S 4.913311 5.932302 4.442115 4.442115 5.932302 13 O 5.394608 6.353636 4.939475 4.939475 6.353636 14 C 3.818197 5.368192 4.613650 2.812729 4.708350 15 H 4.146898 5.897319 5.412531 2.720882 4.888232 16 H 4.299541 5.918860 5.226117 3.080425 5.115879 17 C 4.279337 4.708350 2.812729 4.613650 5.368192 18 H 4.843789 5.115879 3.080425 5.226117 5.918860 19 H 4.827946 4.888232 2.720882 5.412531 5.897319 11 12 13 14 15 11 O 0.000000 12 S 1.446070 0.000000 13 O 2.490297 1.445431 0.000000 14 C 2.649901 1.781846 2.639320 0.000000 15 H 3.294747 2.434327 2.769734 1.108318 0.000000 16 H 2.735614 2.433534 3.525887 1.108853 1.748794 17 C 2.649901 1.781846 2.639320 2.676291 3.598978 18 H 2.735613 2.433534 3.525887 3.282484 4.322340 19 H 3.294747 2.434327 2.769734 3.598978 4.380792 16 17 18 19 16 H 0.000000 17 C 3.282484 0.000000 18 H 3.566557 1.108853 0.000000 19 H 4.322340 1.108318 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): 2.5136641 0.6878830 0.6116836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466845250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995118842110E-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 -0.000154656 0.000010283 -0.000671832 2 6 -0.000123878 -0.000025860 -0.000099021 3 6 -0.000089220 0.000006284 0.000425244 4 6 -0.000089220 -0.000006288 0.000425257 5 6 -0.000123877 0.000025860 -0.000099018 6 6 -0.000154657 -0.000010277 -0.000671844 7 1 -0.000005131 -0.000003576 -0.000096112 8 1 -0.000009964 -0.000002252 -0.000008942 9 1 -0.000009964 0.000002252 -0.000008941 10 1 -0.000005131 0.000003577 -0.000096115 11 8 -0.000753486 0.000000002 -0.000967693 12 16 0.000302191 -0.000000003 0.000118719 13 8 0.001457921 0.000000006 -0.000232498 14 6 -0.000090020 -0.000060669 0.000791215 15 1 -0.000015306 0.000044391 0.000093855 16 1 -0.000015138 -0.000044118 0.000106326 17 6 -0.000090020 0.000060661 0.000791212 18 1 -0.000015137 0.000044121 0.000106328 19 1 -0.000015307 -0.000044393 0.000093858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457921 RMS 0.000338023 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 = 0.011916179 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 = 15.87466 # 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 0.697641 -0.055304 2 6 0 -1.926725 1.410249 -0.145019 3 6 0 -0.725903 0.710525 -0.222312 4 6 0 -0.725902 -0.710524 -0.222317 5 6 0 -1.926723 -1.410250 -0.145031 6 6 0 -3.132091 -0.697644 -0.055310 7 1 0 -4.072746 1.242212 0.019065 8 1 0 -1.932849 2.498574 -0.143219 9 1 0 -1.932846 -2.498576 -0.143239 10 1 0 -4.072745 -1.242216 0.019055 11 8 0 2.855489 0.000005 -0.757517 12 16 0 1.731320 0.000000 0.152186 13 8 0 1.984043 -0.000005 1.575391 14 6 0 0.626731 -1.338938 -0.249649 15 1 0 0.705786 -2.185443 0.461536 16 1 0 0.849589 -1.792766 -1.236631 17 6 0 0.626729 1.338941 -0.249638 18 1 0 0.849587 1.792778 -1.236616 19 1 0 0.705784 2.185440 0.461554 --------------------------------------------------------------------- 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 O 6.068848 5.023296 3.690210 3.690210 5.023297 12 S 4.917573 3.931720 2.585157 2.585157 3.931720 13 O 5.414859 4.499192 3.328722 3.328722 4.499192 14 C 4.279506 3.753547 2.455741 1.491733 2.556591 15 H 4.827898 4.497447 3.302122 2.166281 2.810507 16 H 4.842669 4.377082 3.126897 2.163852 3.007627 17 C 3.818084 2.556591 1.491733 2.455741 3.753547 18 H 4.295182 3.007627 2.163852 3.126897 4.377082 19 H 4.148491 2.810507 2.166281 3.302122 4.497447 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 O 6.068848 7.081426 5.435843 5.435843 7.081426 12 S 4.917573 5.937002 4.444803 4.444803 5.937002 13 O 5.414859 6.375731 4.953641 4.953641 6.375731 14 C 3.818084 5.368392 4.614031 2.812031 4.708145 15 H 4.148491 5.897370 5.410004 2.725103 4.890790 16 H 4.295182 5.917538 5.230021 3.071745 5.109719 17 C 4.279506 4.708145 2.812030 4.614031 5.368392 18 H 4.842669 5.109719 3.071745 5.230021 5.917538 19 H 4.827898 4.890790 2.725103 5.410004 5.897370 11 12 13 14 15 11 O 0.000000 12 S 1.446138 0.000000 13 O 2.490357 1.445469 0.000000 14 C 2.649162 1.781669 2.639282 0.000000 15 H 3.299014 2.433841 2.765999 1.108424 0.000000 16 H 2.732620 2.433162 3.522562 1.108945 1.748898 17 C 2.649162 1.781669 2.639282 2.677880 3.596290 18 H 2.732620 2.433162 3.522562 3.291111 4.327891 19 H 3.299014 2.433841 2.765999 3.596290 4.370883 16 17 18 19 16 H 0.000000 17 C 3.291111 0.000000 18 H 3.585544 1.108945 0.000000 19 H 4.327891 1.108424 1.748898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148093 0.6869563 0.6107851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934884203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996837813494E-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 -0.000138079 0.000010178 -0.000639213 2 6 -0.000113595 -0.000025286 -0.000095344 3 6 -0.000084453 0.000006682 0.000403473 4 6 -0.000084453 -0.000006685 0.000403463 5 6 -0.000113596 0.000025287 -0.000095348 6 6 -0.000138078 -0.000010174 -0.000639205 7 1 -0.000003388 -0.000003550 -0.000091314 8 1 -0.000009119 -0.000002206 -0.000008591 9 1 -0.000009119 0.000002206 -0.000008593 10 1 -0.000003387 0.000003550 -0.000091312 11 8 -0.000737400 0.000000002 -0.000911801 12 16 0.000280087 0.000000003 0.000113328 13 8 0.001382433 0.000000000 -0.000238865 14 6 -0.000084798 -0.000056925 0.000757418 15 1 -0.000014662 0.000044089 0.000088805 16 1 -0.000014466 -0.000041337 0.000103439 17 6 -0.000084798 0.000056920 0.000757420 18 1 -0.000014468 0.000041333 0.000103439 19 1 -0.000014661 -0.000044089 0.000088801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382433 RMS 0.000321889 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 = 0.012633735 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 = 16.11896 # 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 -3.134384 0.697658 -0.065315 2 6 0 -1.928409 1.410153 -0.146533 3 6 0 -0.726987 0.710456 -0.215995 4 6 0 -0.726987 -0.710455 -0.216001 5 6 0 -1.928407 -1.410154 -0.146544 6 6 0 -3.134384 -0.697661 -0.065321 7 1 0 -4.075550 1.242234 0.002209 8 1 0 -1.934487 2.498485 -0.144843 9 1 0 -1.934484 -2.498486 -0.144863 10 1 0 -4.075549 -1.242239 0.002199 11 8 0 2.847309 0.000005 -0.768715 12 16 0 1.732698 0.000000 0.152774 13 8 0 2.000409 -0.000005 1.573276 14 6 0 0.625259 -1.339712 -0.237729 15 1 0 0.703198 -2.180349 0.480664 16 1 0 0.847583 -1.802273 -1.220870 17 6 0 0.625258 1.339715 -0.237718 18 1 0 0.847581 1.802284 -1.220855 19 1 0 0.703196 2.180346 0.480682 --------------------------------------------------------------------- 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 3.397539 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 3.397539 2.158828 11 O 6.063179 5.018278 3.685897 3.685897 5.018278 12 S 4.921665 3.934694 2.586657 2.586657 3.934694 13 O 5.434871 4.514632 3.338404 3.338404 4.514632 14 C 4.279664 3.753838 2.456061 1.491645 2.556265 15 H 4.827842 4.495602 3.299624 2.165955 2.812817 16 H 4.841593 4.379499 3.130950 2.163584 3.002341 17 C 3.817967 2.556265 1.491645 2.456061 3.753838 18 H 4.290864 3.002341 2.163584 3.130951 4.379499 19 H 4.150120 2.812817 2.165955 3.299624 4.495602 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 O 6.063179 7.075552 5.431132 5.431132 7.075552 12 S 4.921665 5.941512 4.447387 4.447387 5.941512 13 O 5.434871 6.397554 4.967675 4.967675 6.397554 14 C 3.817967 5.368578 4.614400 2.811346 4.707937 15 H 4.150120 5.897409 5.407414 2.729444 4.893404 16 H 4.290864 5.916264 5.233953 3.063070 5.103603 17 C 4.279664 4.707937 2.811346 4.614400 5.368578 18 H 4.841593 5.103603 3.063070 5.233953 5.916264 19 H 4.827842 4.893404 2.729444 5.407414 5.897409 11 12 13 14 15 11 O 0.000000 12 S 1.446202 0.000000 13 O 2.490414 1.445509 0.000000 14 C 2.648451 1.781500 2.639241 0.000000 15 H 3.303347 2.433374 2.762328 1.108528 0.000000 16 H 2.729754 2.432800 3.519152 1.109033 1.749002 17 C 2.648451 1.781500 2.639241 2.679427 3.593466 18 H 2.729753 2.432800 3.519152 3.299712 4.333287 19 H 3.303347 2.433374 2.762328 3.593466 4.360695 16 17 18 19 16 H 0.000000 17 C 3.299712 0.000000 18 H 3.604557 1.109033 0.000000 19 H 4.333287 1.108528 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): 2.5158947 0.6860673 0.6099231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424081250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474506075E-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 -0.000122549 0.000010004 -0.000607262 2 6 -0.000103758 -0.000024732 -0.000091633 3 6 -0.000079859 0.000007151 0.000382300 4 6 -0.000079859 -0.000007154 0.000382311 5 6 -0.000103757 0.000024732 -0.000091628 6 6 -0.000122551 -0.000009999 -0.000607273 7 1 -0.000001758 -0.000003524 -0.000086627 8 1 -0.000008317 -0.000002163 -0.000008241 9 1 -0.000008317 0.000002163 -0.000008239 10 1 -0.000001759 0.000003525 -0.000086629 11 8 -0.000720205 0.000000003 -0.000857359 12 16 0.000259143 -0.000000004 0.000107990 13 8 0.001308585 0.000000005 -0.000244123 14 6 -0.000079691 -0.000053254 0.000723910 15 1 -0.000014018 0.000043729 0.000083772 16 1 -0.000013810 -0.000038569 0.000100522 17 6 -0.000079691 0.000053247 0.000723908 18 1 -0.000013809 0.000038572 0.000100524 19 1 -0.000014019 -0.000043731 0.000083775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308585 RMS 0.000306098 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 = 0.013414987 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 = 16.36327 # 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 -3.136542 0.697675 -0.075313 2 6 0 -1.930021 1.410059 -0.148060 3 6 0 -0.728055 0.710390 -0.209703 4 6 0 -0.728054 -0.710389 -0.209709 5 6 0 -1.930020 -1.410060 -0.148072 6 6 0 -3.136542 -0.697678 -0.075318 7 1 0 -4.078168 1.242256 -0.014605 8 1 0 -1.936053 2.498398 -0.146480 9 1 0 -1.936051 -2.498399 -0.146500 10 1 0 -4.078167 -1.242260 -0.014615 11 8 0 2.838931 0.000005 -0.779825 12 16 0 1.734017 0.000000 0.153361 13 8 0 2.016707 -0.000005 1.571000 14 6 0 0.623796 -1.340464 -0.225757 15 1 0 0.700606 -2.175115 0.499858 16 1 0 0.845614 -1.811788 -1.204938 17 6 0 0.623795 1.340466 -0.225746 18 1 0 0.845612 1.811799 -1.204923 19 1 0 0.700603 2.175111 0.499876 --------------------------------------------------------------------- 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 O 6.057175 5.013012 3.681451 3.681451 5.013012 12 S 4.925586 3.937550 2.588102 2.588102 3.937550 13 O 5.454639 4.529914 3.348027 3.348027 4.529914 14 C 4.279812 3.754118 2.456371 1.491560 2.555945 15 H 4.827779 4.493715 3.297072 2.165636 2.815193 16 H 4.840560 4.381945 3.135012 2.163329 2.997081 17 C 3.817846 2.555945 1.491560 2.456371 3.754118 18 H 4.286589 2.997081 2.163329 3.135013 4.381945 19 H 4.151789 2.815193 2.165636 3.297072 4.493714 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 O 6.057175 7.069301 5.426193 5.426193 7.069301 12 S 4.925586 5.945832 4.449867 4.449867 5.945832 13 O 5.454639 6.419102 4.981573 4.981573 6.419102 14 C 3.817846 5.368752 4.614756 2.810678 4.707726 15 H 4.151789 5.897438 5.404761 2.733907 4.896077 16 H 4.286589 5.915040 5.237910 3.054404 5.097533 17 C 4.279812 4.707726 2.810678 4.614756 5.368752 18 H 4.840560 5.097533 3.054404 5.237910 5.915040 19 H 4.827779 4.896077 2.733907 5.404761 5.897438 11 12 13 14 15 11 O 0.000000 12 S 1.446261 0.000000 13 O 2.490468 1.445550 0.000000 14 C 2.647767 1.781338 2.639198 0.000000 15 H 3.307744 2.432925 2.758726 1.108629 0.000000 16 H 2.727018 2.432450 3.515657 1.109119 1.749103 17 C 2.647767 1.781338 2.639198 2.680930 3.590503 18 H 2.727018 2.432450 3.515657 3.308282 4.338523 19 H 3.307744 2.432925 2.758726 3.590503 4.350226 16 17 18 19 16 H 0.000000 17 C 3.308282 0.000000 18 H 3.623586 1.109119 0.000000 19 H 4.338523 1.108629 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): 2.5169219 0.6852160 0.6090976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934425523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003053722 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 -0.000107942 0.000009924 -0.000576018 2 6 -0.000094527 -0.000024199 -0.000087842 3 6 -0.000075358 0.000007504 0.000361718 4 6 -0.000075358 -0.000007506 0.000361705 5 6 -0.000094528 0.000024200 -0.000087848 6 6 -0.000107941 -0.000009920 -0.000576008 7 1 -0.000000244 -0.000003498 -0.000082061 8 1 -0.000007557 -0.000002121 -0.000007883 9 1 -0.000007557 0.000002121 -0.000007885 10 1 -0.000000243 0.000003499 -0.000082059 11 8 -0.000701960 0.000000002 -0.000804366 12 16 0.000239420 0.000000004 0.000102735 13 8 0.001236351 -0.000000001 -0.000248266 14 6 -0.000074720 -0.000049721 0.000690683 15 1 -0.000013379 0.000043314 0.000078783 16 1 -0.000013178 -0.000035815 0.000097575 17 6 -0.000074720 0.000049716 0.000690686 18 1 -0.000013180 0.000035811 0.000097574 19 1 -0.000013377 -0.000043313 0.000078778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236351 RMS 0.000290642 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 = 0.014257733 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 = 16.60757 # 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 -3.138566 0.697691 -0.085296 2 6 0 -1.931562 1.409969 -0.149601 3 6 0 -0.729106 0.710325 -0.203435 4 6 0 -0.729105 -0.710324 -0.203441 5 6 0 -1.931560 -1.409970 -0.149613 6 6 0 -3.138565 -0.697694 -0.085301 7 1 0 -4.080601 1.242276 -0.031381 8 1 0 -1.937547 2.498314 -0.148128 9 1 0 -1.937545 -2.498315 -0.148148 10 1 0 -4.080600 -1.242281 -0.031391 11 8 0 2.830357 0.000005 -0.790845 12 16 0 1.735277 0.000000 0.153946 13 8 0 2.032934 -0.000005 1.568562 14 6 0 0.622342 -1.341193 -0.213733 15 1 0 0.698011 -2.169739 0.519111 16 1 0 0.843682 -1.821305 -1.188837 17 6 0 0.622340 1.341195 -0.213722 18 1 0 0.843680 1.821316 -1.188822 19 1 0 0.698008 2.169736 0.519129 --------------------------------------------------------------------- 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 O 6.050836 5.007501 3.676871 3.676871 5.007501 12 S 4.929337 3.940287 2.589491 2.589491 3.940287 13 O 5.474161 4.545035 3.357589 3.357589 4.545035 14 C 4.279950 3.754387 2.456672 1.491478 2.555632 15 H 4.827710 4.491786 3.294466 2.165325 2.817638 16 H 4.839571 4.384418 3.139081 2.163087 2.991848 17 C 3.817723 2.555632 1.491478 2.456672 3.754387 18 H 4.282358 2.991848 2.163087 3.139081 4.384418 19 H 4.153498 2.817638 2.165325 3.294465 4.491786 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 O 6.050836 7.062675 5.421028 5.421028 7.062675 12 S 4.929337 5.949961 4.452242 4.452242 5.949961 13 O 5.474161 6.440372 4.995333 4.995332 6.440372 14 C 3.817723 5.368914 4.615100 2.810027 4.707514 15 H 4.153498 5.897459 5.402045 2.738494 4.898811 16 H 4.282358 5.913866 5.241891 3.045751 5.091513 17 C 4.279950 4.707514 2.810027 4.615100 5.368914 18 H 4.839571 5.091513 3.045751 5.241891 5.913866 19 H 4.827710 4.898811 2.738494 5.402045 5.897459 11 12 13 14 15 11 O 0.000000 12 S 1.446316 0.000000 13 O 2.490519 1.445593 0.000000 14 C 2.647112 1.781183 2.639153 0.000000 15 H 3.312201 2.432496 2.755197 1.108727 0.000000 16 H 2.724417 2.432110 3.512079 1.109201 1.749203 17 C 2.647112 1.781183 2.639153 2.682388 3.587399 18 H 2.724416 2.432110 3.512079 3.316813 4.343590 19 H 3.312201 2.432496 2.755197 3.587399 4.339475 16 17 18 19 16 H 0.000000 17 C 3.316813 0.000000 18 H 3.642621 1.109201 0.000000 19 H 4.343590 1.108727 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): 2.5178924 0.6844023 0.6083085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465919702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150747937 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 -0.000094314 0.000009782 -0.000545422 2 6 -0.000085727 -0.000023689 -0.000084040 3 6 -0.000071018 0.000007917 0.000341695 4 6 -0.000071018 -0.000007920 0.000341699 5 6 -0.000085726 0.000023689 -0.000084038 6 6 -0.000094315 -0.000009778 -0.000545428 7 1 0.000001168 -0.000003474 -0.000077591 8 1 -0.000006841 -0.000002080 -0.000007529 9 1 -0.000006841 0.000002080 -0.000007528 10 1 0.000001167 0.000003475 -0.000077593 11 8 -0.000682662 0.000000003 -0.000752807 12 16 0.000220769 -0.000000005 0.000097535 13 8 0.001165733 0.000000005 -0.000251301 14 6 -0.000069863 -0.000046277 0.000657754 15 1 -0.000012740 0.000042839 0.000073820 16 1 -0.000012584 -0.000033078 0.000094600 17 6 -0.000069863 0.000046271 0.000657753 18 1 -0.000012583 0.000033079 0.000094600 19 1 -0.000012740 -0.000042840 0.000073821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165733 RMS 0.000275510 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 = 0.015174802 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 = 16.85187 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140456 0.697707 -0.095265 2 6 0 -1.933029 1.409882 -0.151155 3 6 0 -0.730138 0.710263 -0.197189 4 6 0 -0.730137 -0.710262 -0.197195 5 6 0 -1.933027 -1.409883 -0.151166 6 6 0 -3.140455 -0.697710 -0.095270 7 1 0 -4.082850 1.242296 -0.048117 8 1 0 -1.938969 2.498233 -0.149787 9 1 0 -1.938966 -2.498234 -0.149807 10 1 0 -4.082849 -1.242300 -0.048127 11 8 0 2.821588 0.000005 -0.801773 12 16 0 1.736478 0.000000 0.154529 13 8 0 2.049087 -0.000005 1.565962 14 6 0 0.620896 -1.341897 -0.201661 15 1 0 0.695414 -2.164222 0.538417 16 1 0 0.841787 -1.830821 -1.172568 17 6 0 0.620894 1.341899 -0.201650 18 1 0 0.841785 1.830831 -1.172554 19 1 0 0.695411 2.164219 0.538435 --------------------------------------------------------------------- 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 1.420525 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 O 6.044163 5.001744 3.672158 3.672158 5.001744 12 S 4.932918 3.942904 2.590825 2.590825 3.942904 13 O 5.493435 4.559991 3.367086 3.367086 4.559991 14 C 4.280078 3.754647 2.456964 1.491400 2.555327 15 H 4.827638 4.489816 3.291805 2.165022 2.820152 16 H 4.838625 4.386918 3.143154 2.162857 2.986645 17 C 3.817598 2.555327 1.491400 2.456964 3.754647 18 H 4.278173 2.986644 2.162857 3.143154 4.386918 19 H 4.155250 2.820152 2.165022 3.291805 4.489816 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 O 6.044163 7.055675 5.415638 5.415638 7.055675 12 S 4.932918 5.953902 4.454513 4.454513 5.953902 13 O 5.493435 6.461363 5.008950 5.008949 6.461363 14 C 3.817598 5.369064 4.615430 2.809394 4.707303 15 H 4.155250 5.897474 5.399267 2.743205 4.901609 16 H 4.278173 5.912740 5.245893 3.037115 5.085545 17 C 4.280078 4.707303 2.809394 4.615430 5.369064 18 H 4.838625 5.085545 3.037115 5.245893 5.912740 19 H 4.827638 4.901609 2.743205 5.399267 5.897474 11 12 13 14 15 11 O 0.000000 12 S 1.446367 0.000000 13 O 2.490567 1.445636 0.000000 14 C 2.646485 1.781035 2.639108 0.000000 15 H 3.316716 2.432086 2.751747 1.108823 0.000000 16 H 2.721952 2.431783 3.508419 1.109279 1.749301 17 C 2.646485 1.781035 2.639108 2.683796 3.584151 18 H 2.721952 2.431783 3.508419 3.325301 4.348482 19 H 3.316716 2.432086 2.751747 3.584151 4.328441 16 17 18 19 16 H 0.000000 17 C 3.325301 0.000000 18 H 3.661652 1.109279 0.000000 19 H 4.348482 1.108823 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): 2.5188079 0.6836259 0.6075555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018558429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290685737 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 -0.000081592 0.000009659 -0.000515490 2 6 -0.000077431 -0.000023199 -0.000080196 3 6 -0.000066810 0.000008297 0.000322224 4 6 -0.000066809 -0.000008300 0.000322220 5 6 -0.000077431 0.000023199 -0.000080200 6 6 -0.000081591 -0.000009655 -0.000515484 7 1 0.000002474 -0.000003452 -0.000073227 8 1 -0.000006166 -0.000002041 -0.000007169 9 1 -0.000006166 0.000002041 -0.000007170 10 1 0.000002475 0.000003452 -0.000073226 11 8 -0.000662366 0.000000001 -0.000702664 12 16 0.000203220 0.000000004 0.000092409 13 8 0.001096702 -0.000000001 -0.000253252 14 6 -0.000065133 -0.000042960 0.000625116 15 1 -0.000012106 0.000042308 0.000068901 16 1 -0.000012016 -0.000030364 0.000091597 17 6 -0.000065133 0.000042955 0.000625116 18 1 -0.000012017 0.000030362 0.000091596 19 1 -0.000012105 -0.000042308 0.000068899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096702 RMS 0.000260692 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 = 0.016173955 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 = 17.09618 # 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 -3.142211 0.697723 -0.105219 2 6 0 -1.934423 1.409799 -0.152721 3 6 0 -0.731152 0.710203 -0.190964 4 6 0 -0.731151 -0.710202 -0.190970 5 6 0 -1.934421 -1.409800 -0.152732 6 6 0 -3.142210 -0.697726 -0.105225 7 1 0 -4.084916 1.242314 -0.064814 8 1 0 -1.940317 2.498156 -0.151456 9 1 0 -1.940314 -2.498157 -0.151477 10 1 0 -4.084914 -1.242319 -0.064824 11 8 0 2.812625 0.000005 -0.812607 12 16 0 1.737621 0.000000 0.155111 13 8 0 2.065162 -0.000005 1.563199 14 6 0 0.619459 -1.342576 -0.189542 15 1 0 0.692817 -2.158564 0.557770 16 1 0 0.839927 -1.840328 -1.156135 17 6 0 0.619457 1.342578 -0.189531 18 1 0 0.839925 1.840339 -1.156120 19 1 0 0.692814 2.158560 0.557788 --------------------------------------------------------------------- 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 1.420405 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 O 6.037158 4.995741 3.667312 3.667312 4.995741 12 S 4.936329 3.945402 2.592102 2.592102 3.945402 13 O 5.512457 4.574780 3.376515 3.376515 4.574780 14 C 4.280198 3.754895 2.457245 1.491324 2.555030 15 H 4.827564 4.487806 3.289090 2.164728 2.822736 16 H 4.837722 4.389441 3.147230 2.162641 2.981473 17 C 3.817473 2.555030 1.491324 2.457245 3.754895 18 H 4.274035 2.981473 2.162641 3.147230 4.389441 19 H 4.157047 2.822736 2.164728 3.289090 4.487806 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 4.996313 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 O 6.037158 7.048304 5.410022 5.410022 7.048304 12 S 4.936329 5.957654 4.456679 4.456679 5.957654 13 O 5.512457 6.482071 5.022421 5.022421 6.482071 14 C 3.817473 5.369204 4.615747 2.808782 4.707094 15 H 4.157047 5.897483 5.396428 2.748042 4.904472 16 H 4.274035 5.911662 5.249913 3.028501 5.079630 17 C 4.280198 4.707094 2.808782 4.615747 5.369204 18 H 4.837723 5.079630 3.028501 5.249913 5.911662 19 H 4.827564 4.904472 2.748042 5.396428 5.897483 11 12 13 14 15 11 O 0.000000 12 S 1.446413 0.000000 13 O 2.490613 1.445681 0.000000 14 C 2.645885 1.780894 2.639063 0.000000 15 H 3.321285 2.431696 2.748380 1.108915 0.000000 16 H 2.719628 2.431467 3.504678 1.109354 1.749396 17 C 2.645885 1.780894 2.639063 2.685154 3.580759 18 H 2.719628 2.431467 3.504678 3.333740 4.353192 19 H 3.321285 2.431696 2.748380 3.580759 4.317123 16 17 18 19 16 H 0.000000 17 C 3.333740 0.000000 18 H 3.680667 1.109354 0.000000 19 H 4.353192 1.108915 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): 2.5196696 0.6828869 0.6068387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592328898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423014564 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 -0.000069754 0.000009535 -0.000486174 2 6 -0.000069609 -0.000022731 -0.000076331 3 6 -0.000062745 0.000008667 0.000303265 4 6 -0.000062745 -0.000008670 0.000303270 5 6 -0.000069609 0.000022732 -0.000076327 6 6 -0.000069754 -0.000009531 -0.000486180 7 1 0.000003682 -0.000003429 -0.000068960 8 1 -0.000005531 -0.000002004 -0.000006810 9 1 -0.000005531 0.000002004 -0.000006809 10 1 0.000003682 0.000003430 -0.000068961 11 8 -0.000641111 0.000000003 -0.000653906 12 16 0.000186734 -0.000000005 0.000087359 13 8 0.001029236 0.000000005 -0.000254147 14 6 -0.000060521 -0.000039767 0.000592772 15 1 -0.000011474 0.000041717 0.000064020 16 1 -0.000011479 -0.000027670 0.000088563 17 6 -0.000060521 0.000039762 0.000592771 18 1 -0.000011478 0.000027671 0.000088564 19 1 -0.000011475 -0.000041719 0.000064022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029236 RMS 0.000246178 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 = 0.017268321 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 = 17.34048 # 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 0.697739 -0.115159 2 6 0 -1.935743 1.409720 -0.154297 3 6 0 -0.732147 0.710145 -0.184761 4 6 0 -0.732146 -0.710144 -0.184767 5 6 0 -1.935741 -1.409721 -0.154309 6 6 0 -3.143832 -0.697741 -0.115165 7 1 0 -4.086799 1.242332 -0.081473 8 1 0 -1.941592 2.498082 -0.153135 9 1 0 -1.941589 -2.498083 -0.153155 10 1 0 -4.086798 -1.242336 -0.081483 11 8 0 2.803469 0.000005 -0.823344 12 16 0 1.738704 0.000000 0.155691 13 8 0 2.081157 -0.000005 1.560273 14 6 0 0.618032 -1.343229 -0.177378 15 1 0 0.690221 -2.152763 0.577164 16 1 0 0.838102 -1.849823 -1.139540 17 6 0 0.618030 1.343231 -0.177367 18 1 0 0.838100 1.849834 -1.139525 19 1 0 0.690218 2.152759 0.577181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392471 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392471 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 O 6.029823 4.989494 3.662331 3.662331 4.989494 12 S 4.939571 3.947779 2.593321 2.593321 3.947779 13 O 5.531224 4.589397 3.385873 3.385873 4.589397 14 C 4.280309 3.755133 2.457515 1.491251 2.554743 15 H 4.827488 4.485756 3.286321 2.164443 2.825392 16 H 4.836862 4.391986 3.151305 2.162438 2.976336 17 C 3.817348 2.554743 1.491251 2.457515 3.755133 18 H 4.269946 2.976336 2.162438 3.151305 4.391986 19 H 4.158890 2.825392 2.164443 3.286320 4.485756 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 O 6.029823 7.040564 5.404181 5.404181 7.040564 12 S 4.939571 5.961218 4.458740 4.458740 5.961218 13 O 5.531224 6.502493 5.035744 5.035744 6.502493 14 C 3.817348 5.369334 4.616051 2.808191 4.706888 15 H 4.158891 5.897490 5.393527 2.753005 4.907402 16 H 4.269946 5.910633 5.253949 3.019914 5.073772 17 C 4.280309 4.706888 2.808191 4.616051 5.369334 18 H 4.836862 5.073772 3.019914 5.253949 5.910633 19 H 4.827488 4.907402 2.753005 5.393527 5.897490 11 12 13 14 15 11 O 0.000000 12 S 1.446456 0.000000 13 O 2.490656 1.445727 0.000000 14 C 2.645314 1.780760 2.639018 0.000000 15 H 3.325906 2.431326 2.745100 1.109005 0.000000 16 H 2.717446 2.431163 3.500858 1.109425 1.749489 17 C 2.645314 1.780760 2.639018 2.686459 3.577220 18 H 2.717446 2.431163 3.500858 3.342125 4.357714 19 H 3.325906 2.431326 2.745100 3.577220 4.305523 16 17 18 19 16 H 0.000000 17 C 3.342125 0.000000 18 H 3.699657 1.109425 0.000000 19 H 4.357714 1.109005 1.749489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204792 0.6821851 0.6061579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187222306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547876562 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 -0.000058785 0.000009391 -0.000457474 2 6 -0.000062230 -0.000022286 -0.000072436 3 6 -0.000058834 0.000009049 0.000284814 4 6 -0.000058833 -0.000009051 0.000284805 5 6 -0.000062231 0.000022287 -0.000072440 6 6 -0.000058785 -0.000009388 -0.000457466 7 1 0.000004795 -0.000003408 -0.000064794 8 1 -0.000004936 -0.000001968 -0.000006449 9 1 -0.000004936 0.000001969 -0.000006451 10 1 0.000004795 0.000003409 -0.000064792 11 8 -0.000618932 0.000000001 -0.000606501 12 16 0.000171277 0.000000005 0.000082383 13 8 0.000963310 -0.000000002 -0.000254011 14 6 -0.000056024 -0.000036694 0.000560718 15 1 -0.000010849 0.000041070 0.000059187 16 1 -0.000010965 -0.000025007 0.000085503 17 6 -0.000056024 0.000036690 0.000560719 18 1 -0.000010967 0.000025004 0.000085502 19 1 -0.000010848 -0.000041068 0.000059183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963310 RMS 0.000231957 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 = 0.018479412 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 = 17.58478 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145322 0.697754 -0.125085 2 6 0 -1.936989 1.409644 -0.155884 3 6 0 -0.733122 0.710090 -0.178577 4 6 0 -0.733122 -0.710089 -0.178583 5 6 0 -1.936987 -1.409645 -0.155895 6 6 0 -3.145321 -0.697756 -0.125091 7 1 0 -4.088500 1.242349 -0.098096 8 1 0 -1.942794 2.498011 -0.154821 9 1 0 -1.942791 -2.498012 -0.154842 10 1 0 -4.088499 -1.242353 -0.098106 11 8 0 2.794122 0.000005 -0.833983 12 16 0 1.739728 0.000000 0.156268 13 8 0 2.097069 -0.000005 1.557185 14 6 0 0.616614 -1.343854 -0.165171 15 1 0 0.687627 -2.146821 0.596592 16 1 0 0.836310 -1.859300 -1.122784 17 6 0 0.616612 1.343856 -0.165160 18 1 0 0.836308 1.859310 -1.122769 19 1 0 0.687625 2.146817 0.596609 --------------------------------------------------------------------- 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 O 6.022157 4.983002 3.657216 3.657216 4.983002 12 S 4.942644 3.950036 2.594482 2.594482 3.950036 13 O 5.549735 4.603840 3.395157 3.395156 4.603840 14 C 4.280412 3.755359 2.457774 1.491182 2.554466 15 H 4.827413 4.483668 3.283498 2.164168 2.828121 16 H 4.836044 4.394551 3.155378 2.162249 2.971236 17 C 3.817224 2.554466 1.491182 2.457774 3.755359 18 H 4.265907 2.971236 2.162249 3.155378 4.394551 19 H 4.160782 2.828121 2.164168 3.283498 4.483668 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 4.996024 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 O 6.022157 7.032456 5.398117 5.398117 7.032456 12 S 4.942644 5.964594 4.460695 4.460695 5.964594 13 O 5.549735 6.522627 5.048915 5.048915 6.522627 14 C 3.817224 5.369455 4.616341 2.807622 4.706685 15 H 4.160782 5.897496 5.390567 2.758095 4.910402 16 H 4.265907 5.909651 5.257997 3.011357 5.067972 17 C 4.280412 4.706685 2.807622 4.616341 5.369455 18 H 4.836044 5.067972 3.011357 5.257997 5.909651 19 H 4.827414 4.910402 2.758095 5.390567 5.897496 11 12 13 14 15 11 O 0.000000 12 S 1.446494 0.000000 13 O 2.490696 1.445774 0.000000 14 C 2.644770 1.780633 2.638975 0.000000 15 H 3.330575 2.430976 2.741913 1.109091 0.000000 16 H 2.715410 2.430872 3.496960 1.109493 1.749580 17 C 2.644770 1.780633 2.638975 2.687710 3.573533 18 H 2.715410 2.430872 3.496960 3.350451 4.362041 19 H 3.330575 2.430976 2.741913 3.573533 4.293639 16 17 18 19 16 H 0.000000 17 C 3.350451 0.000000 18 H 3.718611 1.109493 0.000000 19 H 4.362041 1.109091 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): 2.5212379 0.6815203 0.6055129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803231864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665408345 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 -0.000048618 0.000009301 -0.000429346 2 6 -0.000055363 -0.000021866 -0.000068530 3 6 -0.000055042 0.000009364 0.000266819 4 6 -0.000055042 -0.000009368 0.000266832 5 6 -0.000055362 0.000021866 -0.000068522 6 6 -0.000048619 -0.000009297 -0.000429357 7 1 0.000005815 -0.000003388 -0.000060715 8 1 -0.000004380 -0.000001935 -0.000006091 9 1 -0.000004380 0.000001935 -0.000006088 10 1 0.000005815 0.000003389 -0.000060717 11 8 -0.000595838 0.000000002 -0.000560452 12 16 0.000156822 -0.000000006 0.000077493 13 8 0.000898899 0.000000007 -0.000252835 14 6 -0.000051650 -0.000033769 0.000528951 15 1 -0.000010224 0.000040359 0.000054394 16 1 -0.000010479 -0.000022364 0.000082407 17 6 -0.000051650 0.000033763 0.000528948 18 1 -0.000010477 0.000022369 0.000082410 19 1 -0.000010226 -0.000040362 0.000054399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898899 RMS 0.000218018 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 = 0.019806264 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 = 17.82909 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146677 0.697768 -0.134996 2 6 0 -1.938160 1.409572 -0.157480 3 6 0 -0.734078 0.710037 -0.172412 4 6 0 -0.734077 -0.710037 -0.172417 5 6 0 -1.938159 -1.409573 -0.157491 6 6 0 -3.146676 -0.697771 -0.135002 7 1 0 -4.090021 1.242365 -0.114682 8 1 0 -1.943922 2.497944 -0.156516 9 1 0 -1.943919 -2.497945 -0.156535 10 1 0 -4.090020 -1.242368 -0.114692 11 8 0 2.784585 0.000005 -0.844522 12 16 0 1.740693 0.000000 0.156843 13 8 0 2.112895 -0.000005 1.553934 14 6 0 0.615206 -1.344451 -0.152924 15 1 0 0.685038 -2.140739 0.616047 16 1 0 0.834551 -1.868754 -1.105871 17 6 0 0.615205 1.344453 -0.152913 18 1 0 0.834549 1.868764 -1.105856 19 1 0 0.685035 2.140734 0.616065 --------------------------------------------------------------------- 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 3.907522 9 H 3.414626 3.907522 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 O 6.014164 4.976267 3.651968 3.651968 4.976267 12 S 4.945547 3.952171 2.595583 2.595583 3.952171 13 O 5.567986 4.618105 3.404362 3.404362 4.618105 14 C 4.280507 3.755575 2.458021 1.491116 2.554199 15 H 4.827341 4.481542 3.280622 2.163902 2.830923 16 H 4.835267 4.397135 3.159447 2.162072 2.966175 17 C 3.817103 2.554199 1.491116 2.458021 3.755575 18 H 4.261920 2.966175 2.162072 3.159447 4.397135 19 H 4.162723 2.830923 2.163902 3.280622 4.481542 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 O 6.014164 7.023983 5.391830 5.391830 7.023983 12 S 4.945547 5.967782 4.462545 4.462545 5.967782 13 O 5.567986 6.542471 5.061932 5.061932 6.542471 14 C 3.817103 5.369566 4.616617 2.807078 4.706488 15 H 4.162723 5.897503 5.387547 2.763312 4.913473 16 H 4.261920 5.908716 5.262057 3.002835 5.062232 17 C 4.280507 4.706488 2.807078 4.616617 5.369566 18 H 4.835267 5.062232 3.002835 5.262057 5.908716 19 H 4.827341 4.913473 2.763312 5.387547 5.897502 11 12 13 14 15 11 O 0.000000 12 S 1.446527 0.000000 13 O 2.490734 1.445821 0.000000 14 C 2.644253 1.780512 2.638933 0.000000 15 H 3.335288 2.430646 2.738822 1.109174 0.000000 16 H 2.713521 2.430593 3.492985 1.109556 1.749667 17 C 2.644253 1.780512 2.638933 2.688903 3.569697 18 H 2.713521 2.430593 3.492985 3.358711 4.366167 19 H 3.335288 2.430646 2.738822 3.569696 4.281473 16 17 18 19 16 H 0.000000 17 C 3.358711 0.000000 18 H 3.737517 1.109556 0.000000 19 H 4.366167 1.109174 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): 2.5219471 0.6808926 0.6049038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440338385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775740768 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 -0.000039263 0.000009195 -0.000401794 2 6 -0.000048930 -0.000021463 -0.000064598 3 6 -0.000051400 0.000009679 0.000249302 4 6 -0.000051400 -0.000009680 0.000249284 5 6 -0.000048931 0.000021463 -0.000064609 6 6 -0.000039262 -0.000009193 -0.000401785 7 1 0.000006746 -0.000003369 -0.000056730 8 1 -0.000003860 -0.000001903 -0.000005729 9 1 -0.000003860 0.000001903 -0.000005735 10 1 0.000006746 0.000003370 -0.000056728 11 8 -0.000571864 0.000000001 -0.000515705 12 16 0.000143327 0.000000008 0.000072677 13 8 0.000835970 -0.000000003 -0.000250661 14 6 -0.000047389 -0.000030976 0.000497463 15 1 -0.000009608 0.000039596 0.000049661 16 1 -0.000010012 -0.000019764 0.000079287 17 6 -0.000047388 0.000030974 0.000497466 18 1 -0.000010015 0.000019755 0.000079283 19 1 -0.000009606 -0.000039592 0.000049652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835970 RMS 0.000204349 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 = 0.021279289 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 = 18.07339 # 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 0.697782 -0.144893 2 6 0 -1.939257 1.409504 -0.159084 3 6 0 -0.735013 0.709987 -0.166264 4 6 0 -0.735012 -0.709987 -0.166270 5 6 0 -1.939255 -1.409505 -0.159095 6 6 0 -3.147898 -0.697784 -0.144898 7 1 0 -4.091361 1.242380 -0.131233 8 1 0 -1.944976 2.497881 -0.158216 9 1 0 -1.944973 -2.497882 -0.158237 10 1 0 -4.091360 -1.242383 -0.131243 11 8 0 2.774860 0.000005 -0.854959 12 16 0 1.741600 0.000000 0.157415 13 8 0 2.128633 -0.000005 1.550519 14 6 0 0.613809 -1.345018 -0.140637 15 1 0 0.682454 -2.134515 0.635524 16 1 0 0.832824 -1.878179 -1.088804 17 6 0 0.613807 1.345020 -0.140626 18 1 0 0.832821 1.878188 -1.088789 19 1 0 0.682451 2.134511 0.635541 --------------------------------------------------------------------- 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 O 6.005844 4.969288 3.646585 3.646585 4.969288 12 S 4.948281 3.954184 2.596625 2.596625 3.954184 13 O 5.585975 4.632190 3.413488 3.413488 4.632190 14 C 4.280595 3.755779 2.458256 1.491053 2.553945 15 H 4.827272 4.479379 3.277692 2.163646 2.833799 16 H 4.834532 4.399735 3.163510 2.161909 2.961154 17 C 3.816984 2.553945 1.491053 2.458256 3.755779 18 H 4.257985 2.961154 2.161909 3.163509 4.399734 19 H 4.164715 2.833799 2.163646 3.277693 4.479379 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 O 6.005844 7.015146 5.385322 5.385321 7.015146 12 S 4.948281 5.970783 4.464288 4.464288 5.970784 13 O 5.585975 6.562022 5.074790 5.074790 6.562022 14 C 3.816984 5.369668 4.616878 2.806558 4.706297 15 H 4.164715 5.897511 5.384468 2.768657 4.916617 16 H 4.257985 5.907827 5.266124 2.994352 5.056554 17 C 4.280595 4.706297 2.806558 4.616878 5.369669 18 H 4.834531 5.056554 2.994352 5.266124 5.907827 19 H 4.827272 4.916617 2.768657 5.384468 5.897511 11 12 13 14 15 11 O 0.000000 12 S 1.446557 0.000000 13 O 2.490769 1.445868 0.000000 14 C 2.643764 1.780400 2.638894 0.000000 15 H 3.340042 2.430336 2.735833 1.109253 0.000000 16 H 2.711782 2.430327 3.488937 1.109616 1.749750 17 C 2.643764 1.780399 2.638894 2.690038 3.565710 18 H 2.711782 2.430327 3.488937 3.366900 4.370086 19 H 3.340042 2.430336 2.735833 3.565710 4.269025 16 17 18 19 16 H 0.000000 17 C 3.366901 0.000000 18 H 3.756367 1.109616 0.000000 19 H 4.370086 1.109253 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): 2.5226081 0.6803017 0.6043305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098529843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878998695 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 -0.000030694 0.000009082 -0.000374768 2 6 -0.000042919 -0.000021088 -0.000060670 3 6 -0.000047910 0.000009994 0.000232174 4 6 -0.000047910 -0.000009998 0.000232184 5 6 -0.000042918 0.000021088 -0.000060655 6 6 -0.000030695 -0.000009078 -0.000374769 7 1 0.000007592 -0.000003350 -0.000052827 8 1 -0.000003377 -0.000001873 -0.000005378 9 1 -0.000003377 0.000001873 -0.000005371 10 1 0.000007592 0.000003351 -0.000052825 11 8 -0.000547043 0.000000005 -0.000472237 12 16 0.000130780 -0.000000009 0.000067939 13 8 0.000774487 0.000000005 -0.000247498 14 6 -0.000043237 -0.000028320 0.000466253 15 1 -0.000008995 0.000038765 0.000044961 16 1 -0.000009572 -0.000017182 0.000076131 17 6 -0.000043237 0.000028313 0.000466251 18 1 -0.000009569 0.000017192 0.000076134 19 1 -0.000008997 -0.000038769 0.000044971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774487 RMS 0.000190938 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 = 0.022925717 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31769 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148989 0.697795 -0.154775 2 6 0 -1.940278 1.409439 -0.160695 3 6 0 -0.735928 0.709940 -0.160133 4 6 0 -0.735927 -0.709939 -0.160139 5 6 0 -1.940276 -1.409440 -0.160706 6 6 0 -3.148988 -0.697798 -0.154780 7 1 0 -4.092522 1.242394 -0.147750 8 1 0 -1.945956 2.497821 -0.159923 9 1 0 -1.945953 -2.497822 -0.159942 10 1 0 -4.092521 -1.242397 -0.147759 11 8 0 2.764949 0.000005 -0.865291 12 16 0 1.742447 0.000000 0.157983 13 8 0 2.144279 -0.000005 1.546941 14 6 0 0.612422 -1.345556 -0.128314 15 1 0 0.679877 -2.128151 0.655016 16 1 0 0.831127 -1.887569 -1.071585 17 6 0 0.612420 1.345557 -0.128303 18 1 0 0.831125 1.887579 -1.071570 19 1 0 0.679874 2.128147 0.655033 --------------------------------------------------------------------- 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 O 5.997199 4.962067 3.641070 3.641070 4.962068 12 S 4.950847 3.956076 2.597605 2.597605 3.956076 13 O 5.603699 4.646090 3.422530 3.422530 4.646090 14 C 4.280676 3.755971 2.458479 1.490994 2.553702 15 H 4.827209 4.477180 3.274711 2.163400 2.836750 16 H 4.833836 4.402348 3.167563 2.161759 2.956177 17 C 3.816870 2.553702 1.490994 2.458479 3.755971 18 H 4.254104 2.956177 2.161759 3.167564 4.402349 19 H 4.166760 2.836750 2.163400 3.274711 4.477180 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 4.995643 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 O 5.997199 7.005947 5.378592 5.378592 7.005947 12 S 4.950847 5.973598 4.465926 4.465925 5.973598 13 O 5.603699 6.581277 5.087489 5.087488 6.581277 14 C 3.816870 5.369763 4.617124 2.806065 4.706113 15 H 4.166760 5.897524 5.381333 2.774130 4.919836 16 H 4.254104 5.906984 5.270196 2.985913 5.050941 17 C 4.280676 4.706113 2.806065 4.617124 5.369763 18 H 4.833836 5.050941 2.985912 5.270196 5.906984 19 H 4.827209 4.919836 2.774130 5.381332 5.897524 11 12 13 14 15 11 O 0.000000 12 S 1.446582 0.000000 13 O 2.490802 1.445916 0.000000 14 C 2.643301 1.780294 2.638858 0.000000 15 H 3.344833 2.430047 2.732949 1.109329 0.000000 16 H 2.710196 2.430075 3.484817 1.109672 1.749830 17 C 2.643301 1.780294 2.638858 2.691113 3.561571 18 H 2.710196 2.430075 3.484817 3.375015 4.373793 19 H 3.344833 2.430047 2.732949 3.561571 4.256298 16 17 18 19 16 H 0.000000 17 C 3.375014 0.000000 18 H 3.775149 1.109672 0.000000 19 H 4.373793 1.109329 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): 2.5232222 0.6797477 0.6037928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777804025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975300818 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 -0.000022840 0.000009036 -0.000348251 2 6 -0.000037415 -0.000020734 -0.000056715 3 6 -0.000044527 0.000010234 0.000215468 4 6 -0.000044527 -0.000010233 0.000215471 5 6 -0.000037417 0.000020736 -0.000056732 6 6 -0.000022839 -0.000009035 -0.000348257 7 1 0.000008355 -0.000003334 -0.000049002 8 1 -0.000002931 -0.000001845 -0.000005014 9 1 -0.000002931 0.000001845 -0.000005022 10 1 0.000008355 0.000003333 -0.000049006 11 8 -0.000521344 -0.000000005 -0.000430052 12 16 0.000119106 0.000000008 0.000063317 13 8 0.000714420 0.000000002 -0.000243362 14 6 -0.000039195 -0.000025812 0.000435306 15 1 -0.000008391 0.000037883 0.000040331 16 1 -0.000009146 -0.000014655 0.000072948 17 6 -0.000039195 0.000025812 0.000435305 18 1 -0.000009149 0.000014644 0.000072947 19 1 -0.000008389 -0.000037881 0.000040321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714420 RMS 0.000177773 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 = 0.024775915 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56200 # 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 0.697808 -0.164643 2 6 0 -1.941223 1.409379 -0.162313 3 6 0 -0.736821 0.709895 -0.154018 4 6 0 -0.736820 -0.709895 -0.154024 5 6 0 -1.941221 -1.409380 -0.162325 6 6 0 -3.149945 -0.697810 -0.164648 7 1 0 -4.093504 1.242407 -0.164232 8 1 0 -1.946862 2.497765 -0.161634 9 1 0 -1.946859 -2.497765 -0.161655 10 1 0 -4.093502 -1.242410 -0.164243 11 8 0 2.754852 0.000005 -0.875518 12 16 0 1.743236 0.000000 0.158549 13 8 0 2.159831 -0.000005 1.543200 14 6 0 0.611045 -1.346062 -0.115956 15 1 0 0.677308 -2.121648 0.674516 16 1 0 0.829460 -1.896922 -1.054218 17 6 0 0.611044 1.346064 -0.115946 18 1 0 0.829458 1.896931 -1.054203 19 1 0 0.677306 2.121644 0.674533 --------------------------------------------------------------------- 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 O 5.988231 4.954605 3.635421 3.635421 4.954605 12 S 4.953243 3.957845 2.598525 2.598525 3.957845 13 O 5.621156 4.659805 3.431486 3.431486 4.659805 14 C 4.280751 3.756152 2.458689 1.490939 2.553473 15 H 4.827152 4.474946 3.271677 2.163165 2.839776 16 H 4.833181 4.404975 3.171607 2.161623 2.951245 17 C 3.816759 2.553473 1.490939 2.458689 3.756152 18 H 4.250278 2.951245 2.161623 3.171607 4.404974 19 H 4.168858 2.839776 2.163165 3.271677 4.474946 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 O 5.988231 6.996389 5.371643 5.371642 6.996389 12 S 4.953243 5.976227 4.467456 4.467456 5.976227 13 O 5.621156 6.600235 5.100023 5.100023 6.600235 14 C 3.816759 5.369849 4.617356 2.805599 4.705937 15 H 4.168858 5.897543 5.378140 2.779730 4.923130 16 H 4.250278 5.906186 5.274271 2.977521 5.045394 17 C 4.280751 4.705937 2.805599 4.617356 5.369849 18 H 4.833180 5.045394 2.977521 5.274271 5.906185 19 H 4.827152 4.923130 2.779730 5.378140 5.897543 11 12 13 14 15 11 O 0.000000 12 S 1.446604 0.000000 13 O 2.490833 1.445963 0.000000 14 C 2.642865 1.780195 2.638827 0.000000 15 H 3.349658 2.429777 2.730175 1.109402 0.000000 16 H 2.708763 2.429836 3.480626 1.109723 1.749907 17 C 2.642865 1.780195 2.638827 2.692125 3.557281 18 H 2.708763 2.429836 3.480626 3.383048 4.377282 19 H 3.349658 2.429777 2.730175 3.557281 4.243292 16 17 18 19 16 H 0.000000 17 C 3.383048 0.000000 18 H 3.793853 1.109723 0.000000 19 H 4.377282 1.109402 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): 2.5237904 0.6792303 0.6032906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478125012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064759413 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 -0.000015737 0.000008964 -0.000322229 2 6 -0.000032299 -0.000020404 -0.000052785 3 6 -0.000041308 0.000010487 0.000199142 4 6 -0.000041308 -0.000010492 0.000199133 5 6 -0.000032296 0.000020404 -0.000052777 6 6 -0.000015739 -0.000008960 -0.000322219 7 1 0.000009039 -0.000003316 -0.000045261 8 1 -0.000002518 -0.000001818 -0.000004669 9 1 -0.000002518 0.000001819 -0.000004661 10 1 0.000009040 0.000003318 -0.000045256 11 8 -0.000494859 0.000000008 -0.000389050 12 16 0.000108355 -0.000000007 0.000058798 13 8 0.000655712 0.000000000 -0.000238329 14 6 -0.000035245 -0.000023444 0.000404610 15 1 -0.000007792 0.000036937 0.000035734 16 1 -0.000008746 -0.000012146 0.000069732 17 6 -0.000035245 0.000023436 0.000404611 18 1 -0.000008744 0.000012155 0.000069733 19 1 -0.000007793 -0.000036940 0.000035743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655712 RMS 0.000164843 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 = 0.026883678 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80630 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150771 0.697820 -0.174496 2 6 0 -1.942092 1.409322 -0.163937 3 6 0 -0.737693 0.709854 -0.147917 4 6 0 -0.737692 -0.709853 -0.147923 5 6 0 -1.942091 -1.409323 -0.163948 6 6 0 -3.150770 -0.697822 -0.174502 7 1 0 -4.094307 1.242419 -0.180683 8 1 0 -1.947693 2.497712 -0.163350 9 1 0 -1.947691 -2.497713 -0.163369 10 1 0 -4.094306 -1.242422 -0.180693 11 8 0 2.744571 0.000005 -0.885638 12 16 0 1.743966 0.000000 0.159111 13 8 0 2.175286 -0.000005 1.539296 14 6 0 0.609680 -1.346536 -0.103567 15 1 0 0.674749 -2.115008 0.694018 16 1 0 0.827822 -1.906229 -1.036706 17 6 0 0.609678 1.346538 -0.103556 18 1 0 0.827820 1.906239 -1.036690 19 1 0 0.674747 2.115003 0.694036 --------------------------------------------------------------------- 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 O 5.978940 4.946902 3.629639 3.629639 4.946902 12 S 4.955471 3.959492 2.599383 2.599382 3.959492 13 O 5.638344 4.673330 3.440354 3.440354 4.673330 14 C 4.280819 3.756321 2.458886 1.490887 2.553257 15 H 4.827103 4.472679 3.268592 2.162941 2.842877 16 H 4.832564 4.407611 3.175637 2.161501 2.946360 17 C 3.816654 2.553257 1.490887 2.458886 3.756321 18 H 4.246509 2.946360 2.161501 3.175638 4.407611 19 H 4.171012 2.842877 2.162941 3.268592 4.472678 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 O 5.978940 6.986473 5.364474 5.364475 6.986473 12 S 4.955471 5.978670 4.468881 4.468881 5.978670 13 O 5.638344 6.618893 5.112392 5.112392 6.618893 14 C 3.816654 5.369928 4.617573 2.805161 4.705770 15 H 4.171012 5.897569 5.374893 2.785457 4.926501 16 H 4.246509 5.905431 5.278346 2.969182 5.039915 17 C 4.280819 4.705770 2.805161 4.617573 5.369928 18 H 4.832564 5.039915 2.969181 5.278346 5.905431 19 H 4.827103 4.926501 2.785457 5.374893 5.897569 11 12 13 14 15 11 O 0.000000 12 S 1.446621 0.000000 13 O 2.490862 1.446011 0.000000 14 C 2.642455 1.780103 2.638800 0.000000 15 H 3.354513 2.429529 2.727516 1.109470 0.000000 16 H 2.707486 2.429611 3.476368 1.109770 1.749979 17 C 2.642455 1.780103 2.638800 2.693074 3.552838 18 H 2.707486 2.429611 3.476368 3.390996 4.380549 19 H 3.354513 2.429529 2.727516 3.552838 4.230011 16 17 18 19 16 H 0.000000 17 C 3.390995 0.000000 18 H 3.812468 1.109770 0.000000 19 H 4.380549 1.109471 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): 2.5243139 0.6787496 0.6028240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199491381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147480228 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 -0.000009339 0.000008913 -0.000296641 2 6 -0.000027609 -0.000020095 -0.000048849 3 6 -0.000038220 0.000010707 0.000183144 4 6 -0.000038219 -0.000010705 0.000183155 5 6 -0.000027611 0.000020096 -0.000048852 6 6 -0.000009339 -0.000008911 -0.000296657 7 1 0.000009646 -0.000003303 -0.000041581 8 1 -0.000002140 -0.000001794 -0.000004305 9 1 -0.000002140 0.000001794 -0.000004313 10 1 0.000009645 0.000003302 -0.000041588 11 8 -0.000467589 -0.000000005 -0.000349216 12 16 0.000098510 0.000000006 0.000054313 13 8 0.000598342 0.000000004 -0.000232325 14 6 -0.000031411 -0.000021227 0.000374173 15 1 -0.000007196 0.000035935 0.000031209 16 1 -0.000008361 -0.000009692 0.000066480 17 6 -0.000031411 0.000021227 0.000374173 18 1 -0.000008362 0.000009682 0.000066481 19 1 -0.000007196 -0.000035934 0.000031200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598342 RMS 0.000152138 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 = 0.029296584 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05061 # 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 0.697831 -0.184335 2 6 0 -1.942886 1.409270 -0.165565 3 6 0 -0.738543 0.709815 -0.141829 4 6 0 -0.738542 -0.709815 -0.141835 5 6 0 -1.942884 -1.409271 -0.165577 6 6 0 -3.151463 -0.697833 -0.184341 7 1 0 -4.094933 1.242430 -0.197102 8 1 0 -1.948450 2.497663 -0.165068 9 1 0 -1.948447 -2.497664 -0.165089 10 1 0 -4.094931 -1.242433 -0.197112 11 8 0 2.734109 0.000005 -0.895648 12 16 0 1.744637 0.000000 0.159670 13 8 0 2.190641 -0.000005 1.535230 14 6 0 0.608326 -1.346978 -0.091147 15 1 0 0.672202 -2.108230 0.713517 16 1 0 0.826212 -1.915488 -1.019051 17 6 0 0.608324 1.346979 -0.091136 18 1 0 0.826210 1.915497 -1.019037 19 1 0 0.672200 2.108226 0.713533 --------------------------------------------------------------------- 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 O 5.969329 4.938960 3.623725 3.623725 4.938960 12 S 4.957530 3.961016 2.600178 2.600178 3.961016 13 O 5.655260 4.686662 3.449129 3.449129 4.686663 14 C 4.280881 3.756477 2.459069 1.490839 2.553056 15 H 4.827063 4.470378 3.265455 2.162728 2.846055 16 H 4.831986 4.410256 3.179653 2.161392 2.941525 17 C 3.816554 2.553056 1.490839 2.459069 3.756477 18 H 4.242796 2.941525 2.161392 3.179653 4.410256 19 H 4.173222 2.846055 2.162729 3.265456 4.470378 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 O 5.969329 6.976202 5.357089 5.357089 6.976202 12 S 4.957530 5.980928 4.470198 4.470198 5.980928 13 O 5.655260 6.637248 5.124592 5.124592 6.637248 14 C 3.816554 5.370000 4.617774 2.804752 4.705612 15 H 4.173222 5.897604 5.371591 2.791310 4.929951 16 H 4.242796 5.904720 5.282419 2.960898 5.034505 17 C 4.280881 4.705612 2.804752 4.617774 5.370000 18 H 4.831986 5.034505 2.960898 5.282418 5.904720 19 H 4.827063 4.929951 2.791310 5.371591 5.897604 11 12 13 14 15 11 O 0.000000 12 S 1.446634 0.000000 13 O 2.490888 1.446058 0.000000 14 C 2.642071 1.780018 2.638780 0.000000 15 H 3.359394 2.429300 2.724974 1.109535 0.000000 16 H 2.706365 2.429401 3.472045 1.109813 1.750046 17 C 2.642071 1.780018 2.638780 2.693957 3.548242 18 H 2.706365 2.429400 3.472045 3.398852 4.383588 19 H 3.359394 2.429300 2.724974 3.548242 4.216456 16 17 18 19 16 H 0.000000 17 C 3.398852 0.000000 18 H 3.830985 1.109813 0.000000 19 H 4.383588 1.109535 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247937 0.6783054 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941885289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223562257 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 -0.000003667 0.000008803 -0.000271516 2 6 -0.000023258 -0.000019811 -0.000044917 3 6 -0.000035309 0.000010968 0.000167489 4 6 -0.000035310 -0.000010972 0.000167477 5 6 -0.000023256 0.000019811 -0.000044915 6 6 -0.000003667 -0.000008800 -0.000271494 7 1 0.000010176 -0.000003286 -0.000037984 8 1 -0.000001795 -0.000001771 -0.000003958 9 1 -0.000001795 0.000001771 -0.000003952 10 1 0.000010177 0.000003288 -0.000037977 11 8 -0.000439519 0.000000006 -0.000310528 12 16 0.000089493 -0.000000005 0.000049906 13 8 0.000542265 -0.000000001 -0.000225403 14 6 -0.000027663 -0.000019155 0.000343966 15 1 -0.000006609 0.000034870 0.000026720 16 1 -0.000007994 -0.000007263 0.000063196 17 6 -0.000027663 0.000019149 0.000343967 18 1 -0.000007993 0.000007271 0.000063196 19 1 -0.000006609 -0.000034872 0.000026728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542265 RMS 0.000139644 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 = 0.032090573 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29491 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152024 0.697841 -0.194161 2 6 0 -1.943602 1.409222 -0.167197 3 6 0 -0.739371 0.709779 -0.135754 4 6 0 -0.739371 -0.709779 -0.135759 5 6 0 -1.943601 -1.409222 -0.167208 6 6 0 -3.152023 -0.697843 -0.194166 7 1 0 -4.095381 1.242440 -0.213491 8 1 0 -1.949133 2.497618 -0.166790 9 1 0 -1.949130 -2.497619 -0.166810 10 1 0 -4.095380 -1.242443 -0.213501 11 8 0 2.723466 0.000005 -0.905547 12 16 0 1.745250 0.000000 0.160225 13 8 0 2.205895 -0.000005 1.531000 14 6 0 0.606983 -1.347386 -0.078699 15 1 0 0.669669 -2.101318 0.733004 16 1 0 0.824629 -1.924692 -1.001260 17 6 0 0.606982 1.347388 -0.078688 18 1 0 0.824627 1.924702 -1.001244 19 1 0 0.669666 2.101313 0.733022 --------------------------------------------------------------------- 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 O 5.959399 4.930779 3.617680 3.617680 4.930779 12 S 4.959422 3.962416 2.600910 2.600910 3.962416 13 O 5.671902 4.699801 3.457811 3.457811 4.699800 14 C 4.280937 3.756622 2.459239 1.490795 2.552869 15 H 4.827034 4.468046 3.262269 2.162527 2.849308 16 H 4.831445 4.412907 3.183652 2.161297 2.936741 17 C 3.816460 2.552869 1.490795 2.459239 3.756622 18 H 4.239142 2.936741 2.161297 3.183652 4.412908 19 H 4.175490 2.849308 2.162527 3.262269 4.468046 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312380 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 O 5.959399 6.965577 5.349487 5.349487 6.965577 12 S 4.959422 5.983000 4.471409 4.471409 5.983000 13 O 5.671901 6.655299 5.136620 5.136620 6.655299 14 C 3.816460 5.370065 4.617959 2.804374 4.705465 15 H 4.175490 5.897650 5.368237 2.797289 4.933480 16 H 4.239142 5.904050 5.286485 2.952675 5.029166 17 C 4.280937 4.705465 2.804374 4.617959 5.370065 18 H 4.831445 5.029166 2.952675 5.286486 5.904051 19 H 4.827034 4.933480 2.797289 5.368236 5.897649 11 12 13 14 15 11 O 0.000000 12 S 1.446644 0.000000 13 O 2.490912 1.446104 0.000000 14 C 2.641712 1.779940 2.638766 0.000000 15 H 3.364297 2.429092 2.722555 1.109596 0.000000 16 H 2.705403 2.429204 3.467659 1.109852 1.750109 17 C 2.641712 1.779940 2.638766 2.694774 3.543493 18 H 2.705403 2.429204 3.467659 3.406614 4.386395 19 H 3.364297 2.429092 2.722555 3.543493 4.202630 16 17 18 19 16 H 0.000000 17 C 3.406614 0.000000 18 H 3.849394 1.109852 0.000000 19 H 4.386395 1.109596 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252308 0.6778976 0.6019969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705277371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293097605 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-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 0.000001343 0.000008724 -0.000246755 2 6 -0.000019331 -0.000019548 -0.000041006 3 6 -0.000032525 0.000011193 0.000152121 4 6 -0.000032524 -0.000011191 0.000152130 5 6 -0.000019333 0.000019548 -0.000041004 6 6 0.000001344 -0.000008722 -0.000246778 7 1 0.000010637 -0.000003275 -0.000034430 8 1 -0.000001482 -0.000001751 -0.000003597 9 1 -0.000001482 0.000001751 -0.000003603 10 1 0.000010635 0.000003274 -0.000034436 11 8 -0.000410682 -0.000000003 -0.000272935 12 16 0.000081352 0.000000003 0.000045638 13 8 0.000487410 0.000000004 -0.000217644 14 6 -0.000024011 -0.000017231 0.000313976 15 1 -0.000006027 0.000033750 0.000022302 16 1 -0.000007641 -0.000004892 0.000059876 17 6 -0.000024011 0.000017232 0.000313975 18 1 -0.000007643 0.000004883 0.000059876 19 1 -0.000006027 -0.000033749 0.000022295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487410 RMS 0.000127355 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 = 0.035371204 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53922 # 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 0.697851 -0.203972 2 6 0 -1.944243 1.409177 -0.168832 3 6 0 -0.740178 0.709746 -0.129689 4 6 0 -0.740177 -0.709746 -0.129695 5 6 0 -1.944241 -1.409178 -0.168843 6 6 0 -3.152452 -0.697853 -0.203977 7 1 0 -4.095652 1.242450 -0.229850 8 1 0 -1.949740 2.497577 -0.168512 9 1 0 -1.949737 -2.497578 -0.168533 10 1 0 -4.095651 -1.242452 -0.229861 11 8 0 2.712645 0.000005 -0.915333 12 16 0 1.745804 0.000000 0.160777 13 8 0 2.221044 -0.000005 1.526609 14 6 0 0.605652 -1.347761 -0.066225 15 1 0 0.667150 -2.094271 0.752476 16 1 0 0.823073 -1.933838 -0.983334 17 6 0 0.605651 1.347762 -0.066214 18 1 0 0.823070 1.933847 -0.983319 19 1 0 0.667147 2.094266 0.752492 --------------------------------------------------------------------- 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 O 5.949151 4.922361 3.611503 3.611503 4.922361 12 S 4.961145 3.963693 2.601579 2.601579 3.963693 13 O 5.688267 4.712741 3.466396 3.466396 4.712741 14 C 4.280988 3.756754 2.459394 1.490754 2.552697 15 H 4.827018 4.465684 3.259033 2.162337 2.852638 16 H 4.830941 4.415563 3.187632 2.161215 2.932011 17 C 3.816374 2.552697 1.490754 2.459394 3.756754 18 H 4.235546 2.932011 2.161215 3.187632 4.415563 19 H 4.177816 2.852638 2.162337 3.259033 4.465684 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 O 5.949151 6.954601 5.341671 5.341670 6.954600 12 S 4.961145 5.984888 4.472512 4.472512 5.984888 13 O 5.688267 6.673042 5.148475 5.148475 6.673042 14 C 3.816374 5.370124 4.618129 2.804026 4.705329 15 H 4.177816 5.897707 5.364830 2.803393 4.937089 16 H 4.235547 5.903422 5.290545 2.944517 5.023901 17 C 4.280988 4.705329 2.804026 4.618129 5.370124 18 H 4.830941 5.023901 2.944517 5.290545 5.903422 19 H 4.827018 4.937089 2.803392 5.364830 5.897708 11 12 13 14 15 11 O 0.000000 12 S 1.446649 0.000000 13 O 2.490934 1.446150 0.000000 14 C 2.641378 1.779869 2.638760 0.000000 15 H 3.369218 2.428904 2.720261 1.109653 0.000000 16 H 2.704600 2.429023 3.463214 1.109887 1.750167 17 C 2.641378 1.779869 2.638760 2.695522 3.538591 18 H 2.704600 2.429023 3.463214 3.414276 4.388967 19 H 3.369218 2.428904 2.720261 3.538591 4.188538 16 17 18 19 16 H 0.000000 17 C 3.414276 0.000000 18 H 3.867685 1.109887 0.000000 19 H 4.388967 1.109653 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256262 0.6775263 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489690301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356171393 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 0.000005691 0.000008640 -0.000222408 2 6 -0.000015783 -0.000019307 -0.000037093 3 6 -0.000029883 0.000011403 0.000137038 4 6 -0.000029884 -0.000011406 0.000137036 5 6 -0.000015781 0.000019307 -0.000037096 6 6 0.000005691 -0.000008638 -0.000222388 7 1 0.000011024 -0.000003260 -0.000030949 8 1 -0.000001202 -0.000001731 -0.000003258 9 1 -0.000001202 0.000001732 -0.000003253 10 1 0.000011025 0.000003262 -0.000030945 11 8 -0.000380997 0.000000004 -0.000236494 12 16 0.000073944 -0.000000001 0.000041452 13 8 0.000433786 -0.000000004 -0.000208906 14 6 -0.000020456 -0.000015474 0.000284185 15 1 -0.000005454 0.000032568 0.000017924 16 1 -0.000007305 -0.000002549 0.000056519 17 6 -0.000020456 0.000015468 0.000284185 18 1 -0.000007303 0.000002557 0.000056519 19 1 -0.000005455 -0.000032569 0.000017931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433786 RMS 0.000115257 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 = 0.039258892 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 = 19.78352 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152750 0.697859 -0.213769 2 6 0 -1.944806 1.409137 -0.170469 3 6 0 -0.740961 0.709716 -0.123634 4 6 0 -0.740961 -0.709716 -0.123640 5 6 0 -1.944804 -1.409138 -0.170480 6 6 0 -3.152749 -0.697861 -0.213774 7 1 0 -4.095747 1.242458 -0.246182 8 1 0 -1.950273 2.497540 -0.170237 9 1 0 -1.950270 -2.497541 -0.170256 10 1 0 -4.095746 -1.242461 -0.246192 11 8 0 2.701647 0.000005 -0.925005 12 16 0 1.746299 0.000000 0.161324 13 8 0 2.236086 -0.000005 1.522055 14 6 0 0.604334 -1.348100 -0.053728 15 1 0 0.664647 -2.087093 0.771923 16 1 0 0.821541 -1.942919 -0.965279 17 6 0 0.604332 1.348101 -0.053716 18 1 0 0.821539 1.942928 -0.965263 19 1 0 0.664645 2.087088 0.771940 --------------------------------------------------------------------- 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 O 5.938588 4.913706 3.605196 3.605196 4.913706 12 S 4.962700 3.964847 2.602184 2.602184 3.964847 13 O 5.704354 4.725481 3.474882 3.474882 4.725481 14 C 4.281033 3.756874 2.459535 1.490717 2.552540 15 H 4.827015 4.463292 3.255749 2.162160 2.856044 16 H 4.830473 4.418222 3.191591 2.161147 2.927336 17 C 3.816294 2.552540 1.490717 2.459535 3.756874 18 H 4.232011 2.927336 2.161147 3.191591 4.418222 19 H 4.180201 2.856044 2.162160 3.255749 4.463292 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 O 5.938588 6.943274 5.333640 5.333640 6.943274 12 S 4.962700 5.986590 4.473509 4.473509 5.986590 13 O 5.704354 6.690477 5.160153 5.160153 6.690477 14 C 3.816294 5.370176 4.618283 2.803711 4.705204 15 H 4.180201 5.897780 5.361374 2.809620 4.940780 16 H 4.232011 5.902834 5.294594 2.936427 5.018709 17 C 4.281033 4.705204 2.803711 4.618283 5.370176 18 H 4.830473 5.018709 2.936427 5.294594 5.902834 19 H 4.827015 4.940780 2.809620 5.361374 5.897779 11 12 13 14 15 11 O 0.000000 12 S 1.446651 0.000000 13 O 2.490953 1.446195 0.000000 14 C 2.641067 1.779805 2.638762 0.000000 15 H 3.374154 2.428737 2.718098 1.109706 0.000000 16 H 2.703956 2.428857 3.458711 1.109917 1.750221 17 C 2.641067 1.779805 2.638762 2.696201 3.533536 18 H 2.703956 2.428857 3.458711 3.421833 4.391299 19 H 3.374154 2.428737 2.718097 3.533536 4.174181 16 17 18 19 16 H 0.000000 17 C 3.421833 0.000000 18 H 3.885848 1.109917 0.000000 19 H 4.391299 1.109706 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): 2.5259806 0.6771913 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295093042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412861536 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 0.000009396 0.000008565 -0.000198369 2 6 -0.000012613 -0.000019092 -0.000033197 3 6 -0.000027375 0.000011607 0.000122186 4 6 -0.000027374 -0.000011606 0.000122185 5 6 -0.000012616 0.000019093 -0.000033194 6 6 0.000009395 -0.000008564 -0.000198386 7 1 0.000011344 -0.000003251 -0.000027513 8 1 -0.000000953 -0.000001714 -0.000002902 9 1 -0.000000953 0.000001714 -0.000002906 10 1 0.000011342 0.000003251 -0.000027516 11 8 -0.000350514 -0.000000001 -0.000201111 12 16 0.000067307 -0.000000001 0.000037335 13 8 0.000381334 0.000000007 -0.000199252 14 6 -0.000016993 -0.000013866 0.000254582 15 1 -0.000004889 0.000031330 0.000013615 16 1 -0.000006978 -0.000000268 0.000053125 17 6 -0.000016993 0.000013867 0.000254584 18 1 -0.000006980 0.000000259 0.000053125 19 1 -0.000004888 -0.000031329 0.000013608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381334 RMS 0.000103346 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 = 0.043968469 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 = 20.02783 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152916 0.697867 -0.223552 2 6 0 -1.945292 1.409101 -0.172106 3 6 0 -0.741722 0.709689 -0.117588 4 6 0 -0.741722 -0.709689 -0.117594 5 6 0 -1.945291 -1.409102 -0.172118 6 6 0 -3.152915 -0.697869 -0.223558 7 1 0 -4.095666 1.242466 -0.262487 8 1 0 -1.950731 2.497506 -0.171960 9 1 0 -1.950728 -2.497507 -0.171980 10 1 0 -4.095664 -1.242468 -0.262497 11 8 0 2.690474 0.000005 -0.934560 12 16 0 1.746736 0.000000 0.161866 13 8 0 2.251018 -0.000005 1.517340 14 6 0 0.603027 -1.348404 -0.041209 15 1 0 0.662163 -2.079785 0.791342 16 1 0 0.820034 -1.951932 -0.947097 17 6 0 0.603025 1.348405 -0.041198 18 1 0 0.820032 1.951941 -0.947081 19 1 0 0.662161 2.079780 0.791359 --------------------------------------------------------------------- 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 O 5.927711 4.904816 3.598760 3.598760 4.904816 12 S 4.964086 3.965876 2.602725 2.602725 3.965877 13 O 5.720160 4.738019 3.483267 3.483267 4.738019 14 C 4.281073 3.756981 2.459662 1.490685 2.552400 15 H 4.827027 4.460873 3.252417 2.161994 2.859525 16 H 4.830040 4.420881 3.195528 2.161093 2.922718 17 C 3.816222 2.552400 1.490685 2.459662 3.756981 18 H 4.228535 2.922718 2.161093 3.195528 4.420881 19 H 4.182647 2.859525 2.161994 3.252417 4.460873 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 O 5.927711 6.931601 5.325398 5.325398 6.931601 12 S 4.964086 5.988109 4.474398 4.474398 5.988109 13 O 5.720160 6.707600 5.171652 5.171652 6.707600 14 C 3.816222 5.370222 4.618420 2.803427 4.705092 15 H 4.182647 5.897867 5.357869 2.815969 4.944552 16 H 4.228535 5.902286 5.298630 2.928410 5.013592 17 C 4.281073 4.705092 2.803427 4.618420 5.370222 18 H 4.830040 5.013592 2.928410 5.298630 5.902285 19 H 4.827027 4.944552 2.815969 5.357869 5.897867 11 12 13 14 15 11 O 0.000000 12 S 1.446649 0.000000 13 O 2.490971 1.446239 0.000000 14 C 2.640781 1.779748 2.638774 0.000000 15 H 3.379100 2.428589 2.716067 1.109755 0.000000 16 H 2.703473 2.428707 3.454154 1.109942 1.750269 17 C 2.640781 1.779748 2.638774 2.696810 3.528330 18 H 2.703473 2.428707 3.454154 3.429282 4.393387 19 H 3.379100 2.428589 2.716067 3.528330 4.159564 16 17 18 19 16 H 0.000000 17 C 3.429282 0.000000 18 H 3.903873 1.109942 0.000000 19 H 4.393387 1.109755 1.750268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768925 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121469894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463238679 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 0.000012473 0.000008492 -0.000174679 2 6 -0.000009829 -0.000018896 -0.000029317 3 6 -0.000024998 0.000011780 0.000107558 4 6 -0.000024999 -0.000011783 0.000107561 5 6 -0.000009827 0.000018897 -0.000029315 6 6 0.000012473 -0.000008491 -0.000174664 7 1 0.000011595 -0.000003240 -0.000024130 8 1 -0.000000735 -0.000001699 -0.000002561 9 1 -0.000000734 0.000001699 -0.000002557 10 1 0.000011596 0.000003241 -0.000024128 11 8 -0.000319238 0.000000000 -0.000166754 12 16 0.000061446 0.000000004 0.000033303 13 8 0.000329999 -0.000000006 -0.000188699 14 6 -0.000013614 -0.000012418 0.000225150 15 1 -0.000004331 0.000030029 0.000009346 16 1 -0.000006666 0.000001983 0.000049694 17 6 -0.000013613 0.000012414 0.000225146 18 1 -0.000006664 -0.000001975 0.000049693 19 1 -0.000004333 -0.000030030 0.000009353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329999 RMS 0.000091620 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 = 0.049792775 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 = 20.27213 # 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 -3.152951 0.697874 -0.233322 2 6 0 -1.945702 1.409070 -0.173744 3 6 0 -0.742461 0.709666 -0.111549 4 6 0 -0.742460 -0.709666 -0.111555 5 6 0 -1.945700 -1.409071 -0.173755 6 6 0 -3.152950 -0.697876 -0.233328 7 1 0 -4.095408 1.242472 -0.278766 8 1 0 -1.951115 2.497477 -0.173682 9 1 0 -1.951112 -2.497478 -0.173702 10 1 0 -4.095407 -1.242475 -0.278776 11 8 0 2.679128 0.000005 -0.943998 12 16 0 1.747114 0.000000 0.162405 13 8 0 2.265837 -0.000005 1.512463 14 6 0 0.601733 -1.348673 -0.028671 15 1 0 0.659698 -2.072349 0.810725 16 1 0 0.818550 -1.960871 -0.928794 17 6 0 0.601731 1.348674 -0.028660 18 1 0 0.818548 1.960880 -0.928778 19 1 0 0.659696 2.072343 0.810743 --------------------------------------------------------------------- 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 O 5.916521 4.895693 3.592195 3.592195 4.895693 12 S 4.965306 3.966782 2.603202 2.603202 3.966782 13 O 5.735683 4.750352 3.491548 3.491548 4.750352 14 C 4.281108 3.757075 2.459773 1.490656 2.552276 15 H 4.827056 4.458427 3.249038 2.161841 2.863083 16 H 4.829641 4.423539 3.199440 2.161053 2.918159 17 C 3.816158 2.552276 1.490656 2.459773 3.757075 18 H 4.225121 2.918159 2.161053 3.199440 4.423539 19 H 4.185154 2.863083 2.161841 3.249038 4.458427 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 O 5.916521 6.919581 5.316945 5.316945 6.919581 12 S 4.965306 5.989444 4.475180 4.475180 5.989444 13 O 5.735683 6.724410 5.182971 5.182970 6.724410 14 C 3.816158 5.370262 4.618541 2.803177 4.704992 15 H 4.185154 5.897972 5.354317 2.822439 4.948407 16 H 4.225121 5.901774 5.302651 2.920469 5.008552 17 C 4.281108 4.704992 2.803177 4.618541 5.370262 18 H 4.829641 5.008552 2.920469 5.302651 5.901774 19 H 4.827055 4.948407 2.822439 5.354317 5.897972 11 12 13 14 15 11 O 0.000000 12 S 1.446644 0.000000 13 O 2.490986 1.446282 0.000000 14 C 2.640517 1.779699 2.638796 0.000000 15 H 3.384052 2.428461 2.714172 1.109799 0.000000 16 H 2.703150 2.428572 3.449547 1.109963 1.750311 17 C 2.640517 1.779699 2.638796 2.697347 3.522971 18 H 2.703150 2.428572 3.449547 3.436618 4.395230 19 H 3.384052 2.428461 2.714172 3.522971 4.144693 16 17 18 19 16 H 0.000000 17 C 3.436618 0.000000 18 H 3.921752 1.109963 0.000000 19 H 4.395230 1.109799 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968838795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507366127 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 0.000014922 0.000008416 -0.000151246 2 6 -0.000007396 -0.000018725 -0.000025452 3 6 -0.000022764 0.000011962 0.000093138 4 6 -0.000022762 -0.000011961 0.000093135 5 6 -0.000007399 0.000018725 -0.000025457 6 6 0.000014923 -0.000008414 -0.000151260 7 1 0.000011785 -0.000003233 -0.000020781 8 1 -0.000000545 -0.000001686 -0.000002224 9 1 -0.000000546 0.000001686 -0.000002226 10 1 0.000011783 0.000003232 -0.000020783 11 8 -0.000287119 0.000000001 -0.000133434 12 16 0.000056266 -0.000000008 0.000029258 13 8 0.000279796 0.000000010 -0.000177113 14 6 -0.000010329 -0.000011146 0.000195856 15 1 -0.000003787 0.000028674 0.000005148 16 1 -0.000006356 0.000004170 0.000046222 17 6 -0.000010330 0.000011146 0.000195858 18 1 -0.000006358 -0.000004178 0.000046221 19 1 -0.000003786 -0.000028672 0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287119 RMS 0.000080078 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 = 0.057184822 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 = 20.51644 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152854 0.697880 -0.243078 2 6 0 -1.946034 1.409042 -0.175380 3 6 0 -0.743177 0.709645 -0.105516 4 6 0 -0.743176 -0.709645 -0.105522 5 6 0 -1.946032 -1.409043 -0.175392 6 6 0 -3.152853 -0.697882 -0.243084 7 1 0 -4.094975 1.242478 -0.295020 8 1 0 -1.951423 2.497451 -0.175403 9 1 0 -1.951420 -2.497452 -0.175423 10 1 0 -4.094974 -1.242480 -0.295030 11 8 0 2.667611 0.000005 -0.953317 12 16 0 1.747433 0.000000 0.162939 13 8 0 2.280542 -0.000005 1.507426 14 6 0 0.600451 -1.348905 -0.016116 15 1 0 0.657255 -2.064788 0.830069 16 1 0 0.817090 -1.969733 -0.910373 17 6 0 0.600450 1.348906 -0.016106 18 1 0 0.817087 1.969741 -0.910357 19 1 0 0.657253 2.064782 0.830085 --------------------------------------------------------------------- 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 O 5.905021 4.886337 3.585502 3.585502 4.886337 12 S 4.966357 3.967564 2.603613 2.603613 3.967564 13 O 5.750922 4.762478 3.499723 3.499723 4.762478 14 C 4.281138 3.757157 2.459870 1.490631 2.552169 15 H 4.827102 4.455955 3.245614 2.161700 2.866716 16 H 4.829275 4.426194 3.203326 2.161026 2.913660 17 C 3.816103 2.552169 1.490631 2.459870 3.757157 18 H 4.221768 2.913660 2.161026 3.203326 4.426194 19 H 4.187722 2.866716 2.161700 3.245614 4.455956 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 O 5.905021 6.907218 5.308282 5.308282 6.907218 12 S 4.966357 5.990594 4.475855 4.475855 5.990594 13 O 5.750922 6.740905 5.194105 5.194105 6.740905 14 C 3.816103 5.370297 4.618646 2.802960 4.704906 15 H 4.187722 5.898095 5.350720 2.829028 4.952345 16 H 4.221768 5.901300 5.306655 2.912608 5.003590 17 C 4.281138 4.704906 2.802960 4.618646 5.370297 18 H 4.829275 5.003590 2.912608 5.306654 5.901300 19 H 4.827102 4.952345 2.829028 5.350720 5.898096 11 12 13 14 15 11 O 0.000000 12 S 1.446635 0.000000 13 O 2.490999 1.446323 0.000000 14 C 2.640275 1.779656 2.638829 0.000000 15 H 3.389006 2.428354 2.712417 1.109839 0.000000 16 H 2.702988 2.428454 3.444891 1.109980 1.750348 17 C 2.640275 1.779656 2.638829 2.697811 3.517463 18 H 2.702988 2.428454 3.444891 3.443837 4.396823 19 H 3.389006 2.428354 2.712417 3.517463 4.129570 16 17 18 19 16 H 0.000000 17 C 3.443837 0.000000 18 H 3.939475 1.109980 0.000000 19 H 4.396823 1.109839 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837136465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545299635 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016781 0.000008369 -0.000128096 2 6 -0.000005361 -0.000018576 -0.000021617 3 6 -0.000020640 0.000012089 0.000078871 4 6 -0.000020641 -0.000012093 0.000078873 5 6 -0.000005359 0.000018577 -0.000021607 6 6 0.000016781 -0.000008368 -0.000128084 7 1 0.000011905 -0.000003224 -0.000017478 8 1 -0.000000386 -0.000001674 -0.000001887 9 1 -0.000000385 0.000001674 -0.000001886 10 1 0.000011907 0.000003225 -0.000017476 11 8 -0.000254205 -0.000000003 -0.000101061 12 16 0.000051868 0.000000011 0.000025373 13 8 0.000230586 -0.000000009 -0.000164728 14 6 -0.000007114 -0.000010025 0.000166703 15 1 -0.000003249 0.000027258 0.000000986 16 1 -0.000006063 0.000006324 0.000042708 17 6 -0.000007114 0.000010022 0.000166702 18 1 -0.000006062 -0.000006316 0.000042709 19 1 -0.000003250 -0.000027261 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254205 RMS 0.000068745 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 = 0.066931420 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 = 20.76075 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 -2.895985 0.725175 0.426636 2 6 0 -1.846406 1.414258 -0.077526 3 6 0 -0.697455 0.732725 -0.667267 4 6 0 -0.697453 -0.732718 -0.667271 5 6 0 -1.846402 -1.414259 -0.077534 6 6 0 -2.895983 -0.725182 0.426632 7 1 0 -3.763582 1.231414 0.848716 8 1 0 -1.828390 2.504137 -0.077830 9 1 0 -1.828382 -2.504138 -0.077844 10 1 0 -3.763578 -1.231426 0.848709 11 8 0 3.084206 0.000001 -0.202266 12 16 0 1.775482 0.000000 0.359265 13 8 0 1.377225 -0.000010 1.724210 14 6 0 0.429299 -1.421893 -1.023579 15 1 0 0.543802 -2.475902 -0.798390 16 1 0 1.142247 -1.089291 -1.772472 17 6 0 0.429296 1.421905 -1.023568 18 1 0 1.142246 1.089309 -1.772461 19 1 0 0.543796 2.475912 -0.798372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455649 1.460264 0.000000 4 C 2.855806 2.505474 1.465443 0.000000 5 C 2.435772 2.828516 2.505474 1.460264 0.000000 6 C 1.450356 2.435773 2.855806 2.455649 1.353008 7 H 1.089565 2.137035 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 2.182739 1.090028 10 H 2.181547 3.396042 3.944258 3.456591 2.137034 11 O 6.056739 5.130947 3.879958 3.879956 5.130944 12 S 4.727898 3.912670 2.775981 2.775979 3.912667 13 O 4.524369 3.954517 3.249671 3.249667 3.954510 14 C 4.215511 3.757339 2.457419 1.368023 2.464523 15 H 4.855895 4.622346 3.442847 2.143967 2.712895 16 H 4.943245 4.251193 2.815266 2.175571 3.451151 17 C 3.694052 2.464523 1.368023 2.457420 3.757340 18 H 4.612584 3.451150 2.175570 2.815265 4.251193 19 H 4.049423 2.712895 2.143968 3.442847 4.622346 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438421 2.494649 0.000000 9 H 2.135171 4.307883 5.008275 0.000000 10 H 1.089565 2.462840 4.307883 2.494650 0.000000 11 O 6.056737 7.036557 5.515413 5.515407 7.036555 12 S 4.727897 5.695364 4.410176 4.410171 5.695362 13 O 4.524366 5.358245 4.449053 4.449042 5.358240 14 C 3.694052 5.303374 4.626587 2.676339 4.595862 15 H 4.049423 5.916985 5.563029 2.479364 4.776523 16 H 4.612584 6.026893 4.960768 3.701107 5.563982 17 C 4.215512 4.595863 2.676339 4.626588 5.303374 18 H 4.943245 5.563982 3.701106 4.960767 6.026893 19 H 4.855895 4.776524 2.479364 5.563029 5.916984 11 12 13 14 15 11 O 0.000000 12 S 1.424105 0.000000 13 O 2.573926 1.421860 0.000000 14 C 3.121678 2.397133 3.235840 0.000000 15 H 3.597097 2.997881 3.631549 1.083862 0.000000 16 H 2.724575 2.476256 3.669950 1.086167 1.797126 17 C 3.121682 2.397136 3.235846 2.843798 3.905984 18 H 2.724576 2.476255 3.669951 2.715741 3.744018 19 H 3.597104 2.997885 3.631558 3.905984 4.951814 16 17 18 19 16 H 0.000000 17 C 2.715743 0.000000 18 H 2.178599 1.086167 0.000000 19 H 3.744019 1.083861 1.797125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899140 0.6992482 0.6531733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177457486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.014229 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376831977849E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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 -0.000061061 -0.000027416 0.000116665 2 6 0.000012351 0.000135839 0.000079027 3 6 -0.000160260 0.000134839 -0.000144282 4 6 -0.000160647 -0.000134534 -0.000144618 5 6 0.000012567 -0.000135811 0.000079051 6 6 -0.000060868 0.000027476 0.000116574 7 1 -0.000000733 -0.000009269 0.000013714 8 1 -0.000014202 0.000010726 0.000024899 9 1 -0.000014247 -0.000010684 0.000024897 10 1 -0.000000919 0.000009205 0.000013799 11 8 0.000432452 0.000000040 -0.000401361 12 16 0.003907352 -0.000000093 0.004248283 13 8 -0.000246866 0.000000038 0.000982064 14 6 -0.001477585 -0.001538756 -0.002360999 15 1 -0.000258781 -0.000146014 -0.000377869 16 1 -0.000085920 -0.000108108 0.000234542 17 6 -0.001478126 0.001538089 -0.002360960 18 1 -0.000085734 0.000108120 0.000234341 19 1 -0.000258772 0.000146313 -0.000377768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248283 RMS 0.000989123 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 = 0.000004062 at pt 20 Maximum DWI gradient std dev = 0.054376843 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 -2.895804 0.725955 0.427088 2 6 0 -1.847403 1.414800 -0.076499 3 6 0 -0.696141 0.734879 -0.668844 4 6 0 -0.696139 -0.734873 -0.668849 5 6 0 -1.847399 -1.414800 -0.076507 6 6 0 -2.895802 -0.725962 0.427084 7 1 0 -3.763817 1.231066 0.849696 8 1 0 -1.829250 2.504774 -0.076417 9 1 0 -1.829242 -2.504775 -0.076431 10 1 0 -3.763813 -1.231078 0.849689 11 8 0 3.086230 0.000001 -0.203970 12 16 0 1.783981 0.000000 0.368531 13 8 0 1.376248 -0.000010 1.728687 14 6 0 0.417805 -1.430182 -1.036617 15 1 0 0.527335 -2.486683 -0.821526 16 1 0 1.147619 -1.088657 -1.764285 17 6 0 0.417802 1.430194 -1.036606 18 1 0 1.147618 1.088676 -1.764275 19 1 0 0.527329 2.486694 -0.821507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351758 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509458 1.469752 0.000000 5 C 2.436308 2.829600 2.509458 1.462384 0.000000 6 C 1.451917 2.436308 2.858955 2.457572 1.351758 7 H 1.089578 2.136407 3.458728 3.947346 3.395750 8 H 2.134303 1.090125 2.183445 3.482847 3.919616 9 H 3.439288 3.919616 3.482848 2.183445 1.090125 10 H 2.182203 3.395750 3.947346 3.458728 2.136407 11 O 6.058876 5.134067 3.881042 3.881040 5.134063 12 S 4.736119 3.922583 2.786969 2.786968 3.922580 13 O 4.524557 3.956300 3.253155 3.253151 3.956293 14 C 4.215610 3.761239 2.462443 1.363664 2.460324 15 H 4.857774 4.627744 3.449445 2.142205 2.709861 16 H 4.944108 4.252773 2.815090 2.173612 3.453273 17 C 3.690303 2.460324 1.363664 2.462443 3.761239 18 H 4.613339 3.453273 2.173612 2.815090 4.252773 19 H 4.046854 2.709861 2.142204 3.449445 4.627744 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 2.134303 4.307760 5.009549 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 O 6.058874 7.039096 5.518342 5.518336 7.039094 12 S 4.736118 5.703078 4.418971 4.418966 5.703076 13 O 4.524554 5.358026 4.450568 4.450558 5.358022 14 C 3.690303 5.303431 4.631967 2.669443 4.591701 15 H 4.046855 5.918499 5.569859 2.471629 4.773202 16 H 4.613339 6.027953 4.962197 3.703504 5.565546 17 C 4.215610 4.591701 2.669443 4.631967 5.303431 18 H 4.944108 5.565547 3.703504 4.962197 6.027953 19 H 4.857773 4.773202 2.471629 5.569858 5.918498 11 12 13 14 15 11 O 0.000000 12 S 1.422536 0.000000 13 O 2.580543 1.419955 0.000000 14 C 3.139939 2.426169 3.257440 0.000000 15 H 3.621176 3.029684 3.661664 1.083723 0.000000 16 H 2.716243 2.477707 3.665826 1.085711 1.796670 17 C 3.139943 2.426171 3.257445 2.860376 3.924307 18 H 2.716244 2.477707 3.665828 2.721536 3.749229 19 H 3.621183 3.029688 3.661673 3.924307 4.973377 16 17 18 19 16 H 0.000000 17 C 2.721537 0.000000 18 H 2.177333 1.085711 0.000000 19 H 3.749230 1.083723 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): 1.9745196 0.6972192 0.6516932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1097860874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318114141123E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=5.15D-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=5.08D-08 Max=6.04D-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 -0.000024311 0.000083762 0.000164052 2 6 -0.000141428 0.000160151 0.000195527 3 6 0.000052594 0.000357791 -0.000336973 4 6 0.000052603 -0.000357797 -0.000337001 5 6 -0.000141428 -0.000160143 0.000195498 6 6 -0.000024293 -0.000083754 0.000164053 7 1 -0.000002400 -0.000010721 0.000024789 8 1 -0.000020848 0.000013892 0.000035854 9 1 -0.000020847 -0.000013891 0.000035853 10 1 -0.000002397 0.000010720 0.000024791 11 8 0.000712378 0.000000028 -0.000608578 12 16 0.006247689 -0.000000064 0.006827345 13 8 -0.000338045 0.000000018 0.001652450 14 6 -0.002754986 -0.002283737 -0.003676213 15 1 -0.000408104 -0.000217228 -0.000587585 16 1 -0.000011546 -0.000082120 0.000244955 17 6 -0.002754985 0.002283747 -0.003676182 18 1 -0.000011546 0.000082112 0.000244946 19 1 -0.000408101 0.000217233 -0.000587581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827345 RMS 0.001589390 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 = 0.030173070 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -2.895702 0.726582 0.427623 2 6 0 -1.848323 1.415247 -0.075612 3 6 0 -0.695176 0.736697 -0.670344 4 6 0 -0.695174 -0.736691 -0.670349 5 6 0 -1.848319 -1.415247 -0.075621 6 6 0 -2.895700 -0.726589 0.427619 7 1 0 -3.763952 1.230751 0.850881 8 1 0 -1.830049 2.505298 -0.074958 9 1 0 -1.830042 -2.505299 -0.074973 10 1 0 -3.763948 -1.230763 0.850874 11 8 0 3.088249 0.000001 -0.205605 12 16 0 1.792557 0.000000 0.377939 13 8 0 1.375404 -0.000010 1.733375 14 6 0 0.406652 -1.438088 -1.049827 15 1 0 0.509910 -2.497317 -0.846080 16 1 0 1.151670 -1.088944 -1.757618 17 6 0 0.406649 1.438100 -1.049815 18 1 0 1.151669 1.088963 -1.757608 19 1 0 0.509904 2.497328 -0.846061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464201 0.000000 4 C 2.861649 2.512827 1.473388 0.000000 5 C 2.436740 2.830494 2.512827 1.464201 0.000000 6 C 1.453171 2.436740 2.861649 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949983 3.395491 8 H 2.133550 1.090205 2.184118 3.486104 3.920588 9 H 3.439955 3.920588 3.486105 2.184118 1.090205 10 H 2.182702 3.395491 3.949983 3.460578 2.135899 11 O 6.061071 5.137077 3.882397 3.882396 5.137074 12 S 4.744488 3.932510 2.798291 2.798290 3.932508 13 O 4.524961 3.958257 3.256978 3.256974 3.958251 14 C 4.215946 3.765040 2.467331 1.360141 2.456520 15 H 4.859428 4.632822 3.455715 2.140775 2.706608 16 H 4.944961 4.254418 2.815310 2.171882 3.454783 17 C 3.687087 2.456520 1.360140 2.467331 3.765040 18 H 4.613868 3.454783 2.171882 2.815310 4.254419 19 H 4.044251 2.706608 2.140774 3.455715 4.632822 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 O 6.061069 7.041560 5.521163 5.521158 7.041558 12 S 4.744487 5.710798 4.427743 4.427739 5.710796 13 O 4.524958 5.357849 4.452142 4.452131 5.357845 14 C 3.687087 5.303709 4.637186 2.663096 4.587979 15 H 4.044252 5.919803 5.576397 2.463746 4.769662 16 H 4.613868 6.028980 4.963927 3.705127 5.566655 17 C 4.215946 4.587979 2.663096 4.637186 5.303709 18 H 4.944962 5.566655 3.705127 4.963928 6.028980 19 H 4.859428 4.769662 2.463746 5.576396 5.919803 11 12 13 14 15 11 O 0.000000 12 S 1.421036 0.000000 13 O 2.587177 1.418176 0.000000 14 C 3.157812 2.455065 3.279140 0.000000 15 H 3.646182 3.062678 3.693130 1.083578 0.000000 16 H 2.710145 2.481358 3.663723 1.085321 1.796183 17 C 3.157815 2.455067 3.279145 2.876187 3.942040 18 H 2.710146 2.481358 3.663725 2.728001 3.755548 19 H 3.646188 3.062682 3.693139 3.942040 4.994645 16 17 18 19 16 H 0.000000 17 C 2.728001 0.000000 18 H 2.177907 1.085321 0.000000 19 H 3.755549 1.083578 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): 1.9592962 0.6951105 0.6502216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978165273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238051229729E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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 -0.000027837 0.000103864 0.000216522 2 6 -0.000208517 0.000147289 0.000221232 3 6 0.000081068 0.000411721 -0.000429436 4 6 0.000081071 -0.000411719 -0.000429453 5 6 -0.000208516 -0.000147286 0.000221216 6 6 -0.000027832 -0.000103861 0.000216520 7 1 -0.000000783 -0.000010509 0.000036468 8 1 -0.000022961 0.000012952 0.000043102 9 1 -0.000022961 -0.000012952 0.000043100 10 1 -0.000000782 0.000010509 0.000036468 11 8 0.000876208 0.000000020 -0.000698081 12 16 0.007668285 -0.000000051 0.008437580 13 8 -0.000336825 0.000000008 0.002128254 14 6 -0.003402508 -0.002601247 -0.004500203 15 1 -0.000514690 -0.000252991 -0.000739453 16 1 -0.000007613 -0.000089766 0.000217893 17 6 -0.003402505 0.002601261 -0.004500170 18 1 -0.000007613 0.000089763 0.000217893 19 1 -0.000514689 0.000252995 -0.000739451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437580 RMS 0.001946750 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 = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016378758 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 -2.895680 0.727070 0.428254 2 6 0 -1.849188 1.415582 -0.074864 3 6 0 -0.694544 0.738199 -0.671800 4 6 0 -0.694542 -0.738193 -0.671805 5 6 0 -1.849183 -1.415583 -0.074873 6 6 0 -2.895678 -0.727077 0.428250 7 1 0 -3.763984 1.230482 0.852294 8 1 0 -1.830789 2.505696 -0.073485 9 1 0 -1.830781 -2.505696 -0.073500 10 1 0 -3.763980 -1.230494 0.852287 11 8 0 3.090269 0.000001 -0.207123 12 16 0 1.801197 0.000000 0.387494 13 8 0 1.374753 -0.000010 1.738310 14 6 0 0.395811 -1.445485 -1.063242 15 1 0 0.491711 -2.507582 -0.871924 16 1 0 1.154318 -1.089955 -1.752679 17 6 0 0.395808 1.445497 -1.063231 18 1 0 1.154317 1.089974 -1.752669 19 1 0 0.491705 2.507593 -0.871905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515610 1.476392 0.000000 5 C 2.437059 2.831166 2.515610 1.465736 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488819 3.921322 9 H 3.440428 3.921322 3.488819 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 O 6.063326 5.139999 3.884028 3.884026 5.139996 12 S 4.752993 3.942456 2.809941 2.809939 3.942453 13 O 4.525648 3.960467 3.261223 3.261220 3.960460 14 C 4.216452 3.768636 2.471958 1.357334 2.453114 15 H 4.860850 4.637492 3.461553 2.139622 2.703246 16 H 4.945759 4.256034 2.815802 2.170325 3.455732 17 C 3.684367 2.453114 1.357334 2.471958 3.768636 18 H 4.614174 3.455733 2.170325 2.815802 4.256034 19 H 4.041665 2.703246 2.139622 3.461553 4.637492 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 O 6.063324 7.043950 5.523873 5.523867 7.043947 12 S 4.752992 5.718511 4.436477 4.436473 5.718509 13 O 4.525645 5.357775 4.453836 4.453826 5.357770 14 C 3.684367 5.304146 4.642111 2.657320 4.584685 15 H 4.041665 5.920894 5.582514 2.455902 4.766001 16 H 4.614174 6.029926 4.965809 3.706046 5.567338 17 C 4.216452 4.584685 2.657320 4.642110 5.304146 18 H 4.945760 5.567338 3.706046 4.965809 6.029926 19 H 4.860850 4.766001 2.455902 5.582514 5.920894 11 12 13 14 15 11 O 0.000000 12 S 1.419604 0.000000 13 O 2.593782 1.416531 0.000000 14 C 3.175291 2.483781 3.300973 0.000000 15 H 3.671844 3.096587 3.725722 1.083443 0.000000 16 H 2.706410 2.487326 3.663820 1.084923 1.795673 17 C 3.175295 2.483783 3.300978 2.890981 3.958867 18 H 2.706411 2.487326 3.663822 2.734811 3.762601 19 H 3.671850 3.096591 3.725731 3.958867 5.015174 16 17 18 19 16 H 0.000000 17 C 2.734811 0.000000 18 H 2.179929 1.084923 0.000000 19 H 3.762601 1.083443 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): 1.9442851 0.6929154 0.6487666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831063720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146245510956E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040117 0.000096483 0.000264028 2 6 -0.000241514 0.000113935 0.000211564 3 6 0.000048698 0.000396870 -0.000487290 4 6 0.000048701 -0.000396866 -0.000487302 5 6 -0.000241515 -0.000113934 0.000211551 6 6 -0.000040113 -0.000096483 0.000264026 7 1 0.000001736 -0.000009263 0.000046639 8 1 -0.000022647 0.000010056 0.000046226 9 1 -0.000022648 -0.000010056 0.000046225 10 1 0.000001737 0.000009263 0.000046640 11 8 0.000956250 0.000000016 -0.000692367 12 16 0.008398912 -0.000000045 0.009317543 13 8 -0.000257468 0.000000001 0.002441287 14 6 -0.003696826 -0.002621150 -0.004948664 15 1 -0.000577218 -0.000255148 -0.000832200 16 1 -0.000020966 -0.000096671 0.000166462 17 6 -0.003696819 0.002621171 -0.004948630 18 1 -0.000020966 0.000096668 0.000166463 19 1 -0.000577216 0.000255151 -0.000832199 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317543 RMS 0.002128690 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 = 0.011093231 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 -2.895721 0.727451 0.428987 2 6 0 -1.850018 1.415811 -0.074234 3 6 0 -0.694216 0.739435 -0.673274 4 6 0 -0.694214 -0.739429 -0.673280 5 6 0 -1.850014 -1.415811 -0.074242 6 6 0 -2.895719 -0.727458 0.428983 7 1 0 -3.763918 1.230261 0.853936 8 1 0 -1.831471 2.505972 -0.072024 9 1 0 -1.831463 -2.505973 -0.072038 10 1 0 -3.763914 -1.230272 0.853929 11 8 0 3.092284 0.000001 -0.208480 12 16 0 1.809876 0.000000 0.397178 13 8 0 1.374357 -0.000010 1.743497 14 6 0 0.385220 -1.452297 -1.076865 15 1 0 0.473005 -2.517263 -0.898774 16 1 0 1.155703 -1.091405 -1.749411 17 6 0 0.385216 1.452309 -1.076854 18 1 0 1.155702 1.091424 -1.749401 19 1 0 0.472999 2.517274 -0.898755 --------------------------------------------------------------------- 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 3.954130 3.395031 8 H 2.132318 1.090322 2.185292 3.491059 3.921828 9 H 3.440742 3.921828 3.491059 2.185292 1.090322 10 H 2.183350 3.395031 3.954130 3.463574 2.135167 11 O 6.065621 5.142849 3.885921 3.885919 5.142845 12 S 4.761601 3.952414 2.821899 2.821897 3.952411 13 O 4.526666 3.962990 3.265970 3.265967 3.962983 14 C 4.217045 3.771949 2.476239 1.355079 2.450072 15 H 4.862040 4.641699 3.466892 2.138678 2.699901 16 H 4.946483 4.257548 2.816425 2.168903 3.456265 17 C 3.682055 2.450072 1.355079 2.476239 3.771949 18 H 4.614313 3.456265 2.168903 2.816425 4.257548 19 H 4.039138 2.699901 2.138678 3.466892 4.641699 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 O 6.065619 7.046259 5.526470 5.526464 7.046257 12 S 4.761600 5.726199 4.445161 4.445156 5.726196 13 O 4.526663 5.357868 4.455715 4.455704 5.357863 14 C 3.682055 5.304663 4.646646 2.652092 4.581765 15 H 4.039139 5.921777 5.588114 2.448304 4.762330 16 H 4.614313 6.030773 4.967692 3.706446 5.567701 17 C 4.217045 4.581765 2.652092 4.646646 5.304663 18 H 4.946484 5.567701 3.706446 4.967692 6.030773 19 H 4.862040 4.762330 2.448304 5.588114 5.921776 11 12 13 14 15 11 O 0.000000 12 S 1.418235 0.000000 13 O 2.600286 1.415010 0.000000 14 C 3.192407 2.512293 3.322947 0.000000 15 H 3.697804 3.131027 3.759069 1.083317 0.000000 16 H 2.704807 2.495386 3.665974 1.084530 1.795197 17 C 3.192411 2.512296 3.322952 2.904606 3.974534 18 H 2.704809 2.495386 3.665975 2.741617 3.769915 19 H 3.697810 3.131031 3.759077 3.974534 5.034537 16 17 18 19 16 H 0.000000 17 C 2.741617 0.000000 18 H 2.182829 1.084530 0.000000 19 H 3.769916 1.083317 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): 1.9295218 0.6906361 0.6473346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674066641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493499064930E-03 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-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 -0.000053364 0.000078819 0.000306053 2 6 -0.000255219 0.000074683 0.000185837 3 6 -0.000016936 0.000349913 -0.000533078 4 6 -0.000016934 -0.000349908 -0.000533087 5 6 -0.000255218 -0.000074682 0.000185828 6 6 -0.000053361 -0.000078820 0.000306050 7 1 0.000004504 -0.000007573 0.000055059 8 1 -0.000021151 0.000006564 0.000046268 9 1 -0.000021151 -0.000006564 0.000046267 10 1 0.000004504 0.000007573 0.000055060 11 8 0.000979500 0.000000012 -0.000618251 12 16 0.008638790 -0.000000038 0.009674521 13 8 -0.000121250 -0.000000005 0.002631715 14 6 -0.003762045 -0.002451477 -0.005135830 15 1 -0.000601930 -0.000234619 -0.000875652 16 1 -0.000042387 -0.000097600 0.000107344 17 6 -0.003762037 0.002451501 -0.005135798 18 1 -0.000042387 0.000097599 0.000107345 19 1 -0.000601929 0.000234623 -0.000875650 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674521 RMS 0.002189453 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 = 0.008585154 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 -2.895812 0.727748 0.429831 2 6 0 -1.850833 1.415942 -0.073703 3 6 0 -0.694186 0.740447 -0.674832 4 6 0 -0.694184 -0.740441 -0.674837 5 6 0 -1.850829 -1.415943 -0.073712 6 6 0 -2.895810 -0.727755 0.429827 7 1 0 -3.763756 1.230086 0.855815 8 1 0 -1.832103 2.506141 -0.070593 9 1 0 -1.832095 -2.506142 -0.070607 10 1 0 -3.763752 -1.230098 0.855809 11 8 0 3.094296 0.000001 -0.209632 12 16 0 1.818572 0.000000 0.406982 13 8 0 1.374280 -0.000010 1.748946 14 6 0 0.374833 -1.458463 -1.090706 15 1 0 0.454067 -2.526181 -0.926355 16 1 0 1.155930 -1.093024 -1.747763 17 6 0 0.374830 1.458475 -1.090695 18 1 0 1.155929 1.093043 -1.747753 19 1 0 0.454061 2.526192 -0.926336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463250 1.468156 0.000000 4 C 2.867583 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468156 0.000000 6 C 1.455502 2.437407 2.867583 2.463250 1.348755 7 H 1.089556 2.134905 3.464807 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492888 3.922130 9 H 3.440926 3.922130 3.492888 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464807 2.134905 11 O 6.067942 5.145645 3.888093 3.888091 5.145642 12 S 4.770278 3.962384 2.834173 2.834172 3.962381 13 O 4.528066 3.965895 3.271319 3.271316 3.965889 14 C 4.217661 3.774928 2.480112 1.353255 2.447377 15 H 4.863022 4.645419 3.471687 2.137899 2.696697 16 H 4.947094 4.258874 2.817042 2.167581 3.456490 17 C 3.680089 2.447377 1.353255 2.480112 3.774928 18 H 4.614316 3.456490 2.167581 2.817042 4.258874 19 H 4.036736 2.696697 2.137899 3.471687 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 O 6.067941 7.048486 5.528967 5.528961 7.048484 12 S 4.770277 5.733842 4.453791 4.453786 5.733840 13 O 4.528063 5.358193 4.457848 4.457837 5.358188 14 C 3.680089 5.305201 4.650729 2.647407 4.579187 15 H 4.036737 5.922474 5.593136 2.441156 4.758774 16 H 4.614316 6.031481 4.969430 3.706487 5.567822 17 C 4.217661 4.579187 2.647407 4.650729 5.305200 18 H 4.947094 5.567822 3.706487 4.969430 6.031482 19 H 4.863022 4.758774 2.441156 5.593136 5.922474 11 12 13 14 15 11 O 0.000000 12 S 1.416928 0.000000 13 O 2.606623 1.413599 0.000000 14 C 3.209188 2.540584 3.345086 0.000000 15 H 3.723721 3.165636 3.792831 1.083195 0.000000 16 H 2.705146 2.505339 3.670059 1.084151 1.794788 17 C 3.209192 2.540586 3.345091 2.916937 3.988831 18 H 2.705148 2.505339 3.670061 2.748090 3.777047 19 H 3.723727 3.165640 3.792840 3.988831 5.052374 16 17 18 19 16 H 0.000000 17 C 2.748091 0.000000 18 H 2.186067 1.084151 0.000000 19 H 3.777048 1.083195 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): 1.9150226 0.6882726 0.6459290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518285456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480930290053E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063086 0.000059802 0.000342661 2 6 -0.000259117 0.000038555 0.000154546 3 6 -0.000099389 0.000293300 -0.000579320 4 6 -0.000099387 -0.000293295 -0.000579328 5 6 -0.000259118 -0.000038556 0.000154539 6 6 -0.000063085 -0.000059804 0.000342658 7 1 0.000007261 -0.000005827 0.000061913 8 1 -0.000019187 0.000003306 0.000044240 9 1 -0.000019187 -0.000003306 0.000044239 10 1 0.000007261 0.000005827 0.000061914 11 8 0.000965905 0.000000008 -0.000497856 12 16 0.008533573 -0.000000033 0.009660229 13 8 0.000053366 -0.000000008 0.002730712 14 6 -0.003681511 -0.002168874 -0.005139628 15 1 -0.000596278 -0.000200413 -0.000879599 16 1 -0.000065120 -0.000090640 0.000048637 17 6 -0.003681504 0.002168902 -0.005139599 18 1 -0.000065120 0.000090639 0.000048639 19 1 -0.000596277 0.000200417 -0.000879597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660229 RMS 0.002167575 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= -0.0001837766 Current lowest Hessian eigenvalue = 0.0000546955 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306883 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 = 1.46554 # 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 -2.895938 0.727979 0.430799 2 6 0 -1.851648 1.415993 -0.073262 3 6 0 -0.694467 0.741271 -0.676543 4 6 0 -0.694465 -0.741265 -0.676548 5 6 0 -1.851644 -1.415993 -0.073270 6 6 0 -2.895936 -0.727986 0.430795 7 1 0 -3.763494 1.229954 0.857951 8 1 0 -1.832694 2.506220 -0.069204 9 1 0 -1.832687 -2.506220 -0.069219 10 1 0 -3.763490 -1.229966 0.857945 11 8 0 3.096308 0.000001 -0.210533 12 16 0 1.827260 0.000000 0.416894 13 8 0 1.374590 -0.000010 1.754673 14 6 0 0.364620 -1.463928 -1.104771 15 1 0 0.435173 -2.534192 -0.954398 16 1 0 1.155077 -1.094562 -1.747691 17 6 0 0.364617 1.463940 -1.104760 18 1 0 1.155076 1.094580 -1.747681 19 1 0 0.435167 2.534203 -0.954379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 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 O 6.070278 5.148412 3.890581 3.890579 5.148409 12 S 4.778990 3.972361 2.846786 2.846785 3.972358 13 O 4.529903 3.969260 3.277393 3.277390 3.969253 14 C 4.218255 3.777539 2.483535 1.351768 2.445019 15 H 4.863829 4.648646 3.475909 2.137257 2.693750 16 H 4.947545 4.259929 2.817526 2.166327 3.456498 17 C 3.678423 2.445019 1.351768 2.483535 3.777539 18 H 4.614205 3.456498 2.166327 2.817526 4.259930 19 H 4.034529 2.693749 2.137257 3.475909 4.648646 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 O 6.070277 7.050627 5.531380 5.531375 7.050624 12 S 4.778989 5.741416 4.462364 4.462359 5.741413 13 O 4.529900 5.358809 4.460312 4.460302 5.358804 14 C 3.678424 5.305715 4.654316 2.643274 4.576930 15 H 4.034529 5.923024 5.597547 2.434648 4.755456 16 H 4.614205 6.032006 4.970888 3.706316 5.567763 17 C 4.218254 4.576930 2.643274 4.654316 5.305715 18 H 4.947545 5.567763 3.706316 4.970888 6.032006 19 H 4.863828 4.755456 2.434648 5.597547 5.923024 11 12 13 14 15 11 O 0.000000 12 S 1.415680 0.000000 13 O 2.612728 1.412290 0.000000 14 C 3.225658 2.568631 3.367420 0.000000 15 H 3.749281 3.200074 3.826702 1.083076 0.000000 16 H 2.707268 2.517007 3.675974 1.083790 1.794467 17 C 3.225662 2.568633 3.367425 2.927868 4.001580 18 H 2.707270 2.517007 3.675976 2.753928 3.783589 19 H 3.749287 3.200078 3.826710 4.001580 5.068394 16 17 18 19 16 H 0.000000 17 C 2.753928 0.000000 18 H 2.189142 1.083790 0.000000 19 H 3.783589 1.083076 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): 1.9007917 0.6858234 0.6445516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370279121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143031819869E-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 -0.000067230 0.000043111 0.000374424 2 6 -0.000258544 0.000010418 0.000122224 3 6 -0.000190117 0.000238122 -0.000631135 4 6 -0.000190116 -0.000238116 -0.000631141 5 6 -0.000258544 -0.000010418 0.000122218 6 6 -0.000067228 -0.000043113 0.000374423 7 1 0.000009962 -0.000004270 0.000067577 8 1 -0.000017159 0.000000720 0.000040931 9 1 -0.000017160 -0.000000720 0.000040930 10 1 0.000009962 0.000004269 0.000067576 11 8 0.000930088 0.000000006 -0.000349078 12 16 0.008190149 -0.000000029 0.009385707 13 8 0.000250612 -0.000000012 0.002762758 14 6 -0.003508789 -0.001828118 -0.005014962 15 1 -0.000567718 -0.000159809 -0.000853432 16 1 -0.000085836 -0.000076575 -0.000005326 17 6 -0.003508781 0.001828146 -0.005014936 18 1 -0.000085836 0.000076575 -0.000005325 19 1 -0.000567717 0.000159814 -0.000853431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385707 RMS 0.002090458 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531591 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 = 1.70981 # 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 -2.896085 0.728159 0.431906 2 6 0 -1.852481 1.415982 -0.072902 3 6 0 -0.695084 0.741938 -0.678480 4 6 0 -0.695082 -0.741931 -0.678485 5 6 0 -1.852477 -1.415983 -0.072910 6 6 0 -2.896082 -0.728166 0.431902 7 1 0 -3.763124 1.229858 0.860377 8 1 0 -1.833255 2.506228 -0.067869 9 1 0 -1.833248 -2.506229 -0.067883 10 1 0 -3.763119 -1.229870 0.860371 11 8 0 3.098328 0.000001 -0.211138 12 16 0 1.835912 0.000000 0.426899 13 8 0 1.375359 -0.000010 1.760698 14 6 0 0.354564 -1.468648 -1.119062 15 1 0 0.416587 -2.541185 -0.982644 16 1 0 1.153205 -1.095793 -1.749160 17 6 0 0.354561 1.468660 -1.119051 18 1 0 1.153204 1.095812 -1.749149 19 1 0 0.416581 2.541196 -0.982625 --------------------------------------------------------------------- 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 2.831965 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 3.495545 3.922262 9 H 3.441029 3.922262 3.495545 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 O 6.072619 5.151177 3.893437 3.893435 5.151174 12 S 4.787697 3.982343 2.859769 2.859767 3.982340 13 O 4.532235 3.973170 3.284328 3.284325 3.973164 14 C 4.218790 3.779761 2.486476 1.350549 2.442998 15 H 4.864500 4.651395 3.479544 2.136735 2.691161 16 H 4.947787 4.260635 2.817762 2.165116 3.456365 17 C 3.677024 2.442998 1.350549 2.486476 3.779761 18 H 4.613991 3.456365 2.165116 2.817762 4.260635 19 H 4.032587 2.691161 2.136735 3.479544 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 O 6.072618 7.052674 5.533734 5.533728 7.052672 12 S 4.787695 5.748883 4.470880 4.470875 5.748881 13 O 4.532232 5.359772 4.463193 4.463183 5.359768 14 C 3.677024 5.306173 4.657382 2.639711 4.574985 15 H 4.032587 5.923469 5.601338 2.428943 4.752494 16 H 4.613991 6.032299 4.971946 3.706065 5.567573 17 C 4.218789 4.574985 2.639711 4.657382 5.306173 18 H 4.947788 5.567573 3.706065 4.971946 6.032299 19 H 4.864500 4.752494 2.428943 5.601338 5.923468 11 12 13 14 15 11 O 0.000000 12 S 1.414491 0.000000 13 O 2.618542 1.411074 0.000000 14 C 3.241835 2.596404 3.389977 0.000000 15 H 3.774200 3.234025 3.860407 1.082955 0.000000 16 H 2.711048 2.530234 3.683639 1.083453 1.794244 17 C 3.241839 2.596406 3.389982 2.937308 4.012644 18 H 2.711049 2.530233 3.683641 2.758857 3.789180 19 H 3.774206 3.234028 3.860415 4.012644 5.082382 16 17 18 19 16 H 0.000000 17 C 2.758857 0.000000 18 H 2.191605 1.083453 0.000000 19 H 3.789180 1.082955 1.794243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868259 0.6832869 0.6432031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233303771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233489374762E-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 -0.000065074 0.000029924 0.000402068 2 6 -0.000256528 -0.000007961 0.000090135 3 6 -0.000283574 0.000189220 -0.000689091 4 6 -0.000283574 -0.000189214 -0.000689096 5 6 -0.000256528 0.000007961 0.000090131 6 6 -0.000065073 -0.000029927 0.000402066 7 1 0.000012683 -0.000003033 0.000072437 8 1 -0.000015335 -0.000001042 0.000036843 9 1 -0.000015334 0.000001042 0.000036843 10 1 0.000012683 0.000003033 0.000072437 11 8 0.000882498 0.000000002 -0.000186157 12 16 0.007687715 -0.000000023 0.008932974 13 8 0.000457282 -0.000000015 0.002746634 14 6 -0.003279780 -0.001468603 -0.004801189 15 1 -0.000523244 -0.000118331 -0.000805618 16 1 -0.000102900 -0.000057343 -0.000052316 17 6 -0.003279773 0.001468632 -0.004801169 18 1 -0.000102901 0.000057343 -0.000052315 19 1 -0.000523243 0.000118336 -0.000805617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932974 RMS 0.001977861 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 = 0.006030245 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # 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 -2.896233 0.728301 0.433173 2 6 0 -1.853349 1.415933 -0.072627 3 6 0 -0.696072 0.742473 -0.680719 4 6 0 -0.696070 -0.742466 -0.680724 5 6 0 -1.853344 -1.415934 -0.072635 6 6 0 -2.896231 -0.728308 0.433169 7 1 0 -3.762624 1.229791 0.863138 8 1 0 -1.833799 2.506189 -0.066599 9 1 0 -1.833791 -2.506190 -0.066613 10 1 0 -3.762620 -1.229803 0.863131 11 8 0 3.100366 0.000001 -0.211400 12 16 0 1.844497 0.000000 0.436976 13 8 0 1.376663 -0.000010 1.767046 14 6 0 0.344662 -1.472588 -1.133568 15 1 0 0.398559 -2.547090 -1.010841 16 1 0 1.150365 -1.096524 -1.752133 17 6 0 0.344659 1.472600 -1.133556 18 1 0 1.150364 1.096542 -1.752122 19 1 0 0.398553 2.547102 -1.010821 --------------------------------------------------------------------- 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 O 6.074956 5.153970 3.896724 3.896723 5.153967 12 S 4.796348 3.992321 2.873151 2.873149 3.992318 13 O 4.535118 3.977721 3.292273 3.292270 3.977715 14 C 4.219240 3.781587 2.488914 1.349544 2.441315 15 H 4.865081 4.653696 3.482588 2.136318 2.689017 16 H 4.947777 4.260924 2.817652 2.163930 3.456154 17 C 3.675867 2.441315 1.349544 2.488914 3.781587 18 H 4.613682 3.456154 2.163930 2.817652 4.260924 19 H 4.030976 2.689017 2.136318 3.482588 4.653696 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 O 6.074955 7.054619 5.536056 5.536051 7.054616 12 S 4.796347 5.756197 4.479334 4.479329 5.756195 13 O 4.535115 5.361132 4.466581 4.466571 5.361127 14 C 3.675867 5.306551 4.659912 2.636737 4.573349 15 H 4.030976 5.923856 5.604520 2.424175 4.749992 16 H 4.613682 6.032316 4.972504 3.705849 5.567296 17 C 4.219240 4.573349 2.636737 4.659912 5.306551 18 H 4.947777 5.567296 3.705849 4.972504 6.032316 19 H 4.865081 4.749992 2.424175 5.604520 5.923856 11 12 13 14 15 11 O 0.000000 12 S 1.413364 0.000000 13 O 2.624005 1.409949 0.000000 14 C 3.257732 2.623857 3.412781 0.000000 15 H 3.798229 3.267197 3.893708 1.082831 0.000000 16 H 2.716382 2.544873 3.692990 1.083145 1.794121 17 C 3.257736 2.623860 3.412786 2.945189 4.021925 18 H 2.716383 2.544873 3.692991 2.762643 3.793516 19 H 3.798235 3.267201 3.893716 4.021925 5.094192 16 17 18 19 16 H 0.000000 17 C 2.762643 0.000000 18 H 2.193066 1.083145 0.000000 19 H 3.793517 1.082830 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): 1.8731173 0.6806622 0.6418833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108386132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318279723911E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056672 0.000020277 0.000426298 2 6 -0.000254804 -0.000017005 0.000057862 3 6 -0.000375077 0.000148179 -0.000750913 4 6 -0.000375076 -0.000148172 -0.000750917 5 6 -0.000254804 0.000017005 0.000057860 6 6 -0.000056671 -0.000020280 0.000426297 7 1 0.000015517 -0.000002157 0.000076800 8 1 -0.000013886 -0.000002001 0.000032192 9 1 -0.000013886 0.000002001 0.000032192 10 1 0.000015517 0.000002156 0.000076800 11 8 0.000830340 0.000000001 -0.000020345 12 16 0.007085956 -0.000000022 0.008363915 13 8 0.000662467 -0.000000015 0.002696405 14 6 -0.003019674 -0.001118736 -0.004527521 15 1 -0.000469118 -0.000079890 -0.000743543 16 1 -0.000115672 -0.000035394 -0.000091168 17 6 -0.003019668 0.001118764 -0.004527505 18 1 -0.000115672 0.000035394 -0.000091167 19 1 -0.000469117 0.000079895 -0.000743542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363915 RMS 0.001844299 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 = 0.005660150 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 = 2.19833 # 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 -2.896363 0.728414 0.434621 2 6 0 -1.854269 1.415865 -0.072447 3 6 0 -0.697467 0.742897 -0.683333 4 6 0 -0.697465 -0.742891 -0.683338 5 6 0 -1.854264 -1.415866 -0.072455 6 6 0 -2.896361 -0.728421 0.434617 7 1 0 -3.761970 1.229743 0.866290 8 1 0 -1.834343 2.506123 -0.065419 9 1 0 -1.834335 -2.506124 -0.065433 10 1 0 -3.761966 -1.229755 0.866283 11 8 0 3.102434 0.000001 -0.211270 12 16 0 1.852972 0.000000 0.447099 13 8 0 1.378577 -0.000010 1.773742 14 6 0 0.334918 -1.475729 -1.148262 15 1 0 0.381309 -2.551876 -1.038743 16 1 0 1.146606 -1.096599 -1.756563 17 6 0 0.334915 1.475741 -1.148251 18 1 0 1.146605 1.096617 -1.756553 19 1 0 0.381303 2.551887 -1.038724 --------------------------------------------------------------------- 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 2.130299 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 3.960281 3.468361 2.134290 11 O 6.077280 5.156825 3.900511 3.900509 5.156822 12 S 4.804886 4.002279 2.886956 2.886954 4.002276 13 O 4.538608 3.983015 3.301376 3.301373 3.983008 14 C 4.219590 3.783019 2.490839 1.348711 2.439972 15 H 4.865618 4.655589 3.485054 2.135999 2.687381 16 H 4.947480 4.260748 2.817122 2.162758 3.455919 17 C 3.674934 2.439972 1.348711 2.490839 3.783019 18 H 4.613286 3.455919 2.162758 2.817122 4.260748 19 H 4.029751 2.687381 2.135999 3.485054 4.655589 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 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 O 6.077278 7.056447 5.538382 5.538377 7.056445 12 S 4.804885 5.763295 4.487719 4.487714 5.763293 13 O 4.538605 5.362927 4.470577 4.470567 5.362922 14 C 3.674934 5.306834 4.661908 2.634367 4.572019 15 H 4.029751 5.924234 5.607123 2.420435 4.748037 16 H 4.613286 6.032027 4.972487 3.705765 5.566968 17 C 4.219590 4.572019 2.634367 4.661908 5.306834 18 H 4.947480 5.566969 3.705765 4.972487 6.032027 19 H 4.865618 4.748037 2.420435 5.607122 5.924234 11 12 13 14 15 11 O 0.000000 12 S 1.412305 0.000000 13 O 2.629060 1.408912 0.000000 14 C 3.273359 2.650932 3.435852 0.000000 15 H 3.821166 3.299331 3.926402 1.082700 0.000000 16 H 2.723182 2.560782 3.703967 1.082870 1.794095 17 C 3.273363 2.650934 3.435857 2.951470 4.029373 18 H 2.723184 2.560782 3.703968 2.765108 3.796371 19 H 3.821172 3.299335 3.926410 4.029373 5.103763 16 17 18 19 16 H 0.000000 17 C 2.765108 0.000000 18 H 2.193216 1.082870 0.000000 19 H 3.796371 1.082700 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): 1.8596549 0.6779500 0.6405914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995132603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396803092627E-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 -0.000042549 0.000013771 0.000447640 2 6 -0.000254308 -0.000018510 0.000024393 3 6 -0.000460133 0.000114928 -0.000812740 4 6 -0.000460132 -0.000114920 -0.000812742 5 6 -0.000254306 0.000018511 0.000024390 6 6 -0.000042548 -0.000013775 0.000447638 7 1 0.000018546 -0.000001618 0.000080835 8 1 -0.000012955 -0.000002306 0.000026990 9 1 -0.000012954 0.000002306 0.000026990 10 1 0.000018546 0.000001618 0.000080835 11 8 0.000778142 -0.000000002 0.000139663 12 16 0.006430790 -0.000000017 0.007726190 13 8 0.000857329 -0.000000017 0.002622351 14 6 -0.002746923 -0.000798887 -0.004216268 15 1 -0.000410770 -0.000046952 -0.000673533 16 1 -0.000124045 -0.000013171 -0.000121422 17 6 -0.002746917 0.000798914 -0.004216256 18 1 -0.000124046 0.000013172 -0.000121422 19 1 -0.000410769 0.000046956 -0.000673533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726190 RMS 0.001700565 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 = 0.005331688 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 = 2.44258 # 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 -2.896452 0.728506 0.436275 2 6 0 -1.855260 1.415800 -0.072384 3 6 0 -0.699303 0.743230 -0.686392 4 6 0 -0.699301 -0.743224 -0.686397 5 6 0 -1.855256 -1.415801 -0.072392 6 6 0 -2.896449 -0.728513 0.436271 7 1 0 -3.761127 1.229706 0.869898 8 1 0 -1.834912 2.506050 -0.064368 9 1 0 -1.834904 -2.506051 -0.064382 10 1 0 -3.761123 -1.229718 0.869892 11 8 0 3.104546 0.000001 -0.210707 12 16 0 1.861292 -0.000001 0.457229 13 8 0 1.381175 -0.000010 1.780805 14 6 0 0.325344 -1.478075 -1.163104 15 1 0 0.365020 -2.555554 -1.066121 16 1 0 1.141991 -1.095918 -1.762379 17 6 0 0.325341 1.478087 -1.163092 18 1 0 1.141990 1.095936 -1.762368 19 1 0 0.365014 2.555565 -1.066102 --------------------------------------------------------------------- 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 3.393959 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 3.393959 3.960970 3.468928 2.134210 11 O 6.079578 5.159777 3.904859 3.904857 5.159773 12 S 4.813240 4.012199 2.901190 2.901188 4.012196 13 O 4.542751 3.989153 3.311775 3.311772 3.989147 14 C 4.219832 3.784074 2.492258 1.348018 2.438964 15 H 4.866152 4.657124 3.486969 2.135769 2.686291 16 H 4.946880 4.260085 2.816128 2.161593 3.455701 17 C 3.674207 2.438964 1.348018 2.492258 3.784074 18 H 4.612813 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 3.440915 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 O 6.079577 7.058140 5.540752 5.540747 7.058137 12 S 4.813239 5.770101 4.496029 4.496024 5.770099 13 O 4.542748 5.365186 4.475290 4.475280 5.365182 14 C 3.674207 5.307016 4.663387 2.632602 4.570991 15 H 4.028950 5.924648 5.609193 2.417767 4.746687 16 H 4.612813 6.031416 4.971857 3.705884 5.566621 17 C 4.219832 4.570991 2.632602 4.663387 5.307016 18 H 4.946880 5.566621 3.705883 4.971858 6.031416 19 H 4.866152 4.746687 2.417767 5.609193 5.924647 11 12 13 14 15 11 O 0.000000 12 S 1.411318 0.000000 13 O 2.633653 1.407965 0.000000 14 C 3.288728 2.677558 3.459199 0.000000 15 H 3.842863 3.330207 3.958329 1.082562 0.000000 16 H 2.731363 2.577807 3.716501 1.082630 1.794156 17 C 3.288731 2.677560 3.459203 2.956162 4.035001 18 H 2.731365 2.577806 3.716502 2.766146 3.797607 19 H 3.842869 3.330211 3.958337 4.035001 5.111119 16 17 18 19 16 H 0.000000 17 C 2.766146 0.000000 18 H 2.191854 1.082630 0.000000 19 H 3.797608 1.082562 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): 1.8464259 0.6751542 0.6393259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892364818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468890357035E-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 -0.000023642 0.000009707 0.000466369 2 6 -0.000255324 -0.000014956 -0.000011268 3 6 -0.000534628 0.000088677 -0.000870024 4 6 -0.000534627 -0.000088669 -0.000870026 5 6 -0.000255322 0.000014957 -0.000011270 6 6 -0.000023640 -0.000009711 0.000466368 7 1 0.000021796 -0.000001359 0.000084572 8 1 -0.000012646 -0.000002144 0.000021151 9 1 -0.000012646 0.000002144 0.000021150 10 1 0.000021795 0.000001358 0.000084571 11 8 0.000728663 -0.000000004 0.000287099 12 16 0.005757848 -0.000000014 0.007057197 13 8 0.001034807 -0.000000018 0.002532052 14 6 -0.002475288 -0.000522815 -0.003885101 15 1 -0.000352678 -0.000020747 -0.000600747 16 1 -0.000128255 0.000007138 -0.000143127 17 6 -0.002475283 0.000522841 -0.003885093 18 1 -0.000128254 -0.000007137 -0.000143126 19 1 -0.000352677 0.000020751 -0.000600746 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057197 RMS 0.001554685 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 = 0.004994914 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 -2.896472 0.728583 0.438162 2 6 0 -1.856343 1.415751 -0.072468 3 6 0 -0.701600 0.743488 -0.689951 4 6 0 -0.701598 -0.743481 -0.689956 5 6 0 -1.856339 -1.415752 -0.072477 6 6 0 -2.896470 -0.728590 0.438158 7 1 0 -3.760054 1.229674 0.874030 8 1 0 -1.835541 2.505987 -0.063508 9 1 0 -1.835533 -2.505987 -0.063522 10 1 0 -3.760050 -1.229686 0.874023 11 8 0 3.106714 0.000001 -0.209671 12 16 0 1.869403 -0.000001 0.467324 13 8 0 1.384524 -0.000010 1.788254 14 6 0 0.315955 -1.479659 -1.178034 15 1 0 0.349815 -2.558183 -1.092766 16 1 0 1.136596 -1.094446 -1.769474 17 6 0 0.315952 1.479672 -1.178022 18 1 0 1.136595 1.094464 -1.769464 19 1 0 0.349809 2.558194 -1.092747 --------------------------------------------------------------------- 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 1.486969 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 3.469374 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 3.469374 2.134150 11 O 6.081839 5.162859 3.909821 3.909819 5.162856 12 S 4.821333 4.022053 2.915838 2.915837 4.022050 13 O 4.547585 3.996234 3.323582 3.323579 3.996228 14 C 4.219965 3.784779 2.493195 1.347439 2.438278 15 H 4.866718 4.658357 3.488375 2.135619 2.685750 16 H 4.945981 4.258944 2.814664 2.160438 3.455531 17 C 3.673670 2.438278 1.347439 2.493195 3.784779 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 O 6.081838 7.059675 5.543213 5.543208 7.059672 12 S 4.821331 5.776529 4.504261 4.504256 5.776527 13 O 4.547582 5.367925 4.480833 4.480822 5.367920 14 C 3.673670 5.307099 4.664384 2.631423 4.570256 15 H 4.028586 5.925130 5.610790 2.416157 4.745962 16 H 4.612278 6.030491 4.970617 3.706248 5.566283 17 C 4.219965 4.570256 2.631423 4.664384 5.307099 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 O 0.000000 12 S 1.410412 0.000000 13 O 2.637734 1.407112 0.000000 14 C 3.303856 2.703663 3.482824 0.000000 15 H 3.863244 3.359661 3.989379 1.082418 0.000000 16 H 2.740834 2.595781 3.730508 1.082424 1.794292 17 C 3.303859 2.703665 3.482829 2.959331 4.038896 18 H 2.740835 2.595781 3.730509 2.765746 3.797206 19 H 3.863250 3.359665 3.989387 4.038896 5.116377 16 17 18 19 16 H 0.000000 17 C 2.765746 0.000000 18 H 2.188910 1.082424 0.000000 19 H 3.797206 1.082418 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): 1.8334140 0.6722814 0.6380846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798261779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534676884854E-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= 56 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 -0.000001145 0.000007433 0.000482392 2 6 -0.000257706 -0.000008917 -0.000049498 3 6 -0.000595125 0.000068302 -0.000918438 4 6 -0.000595125 -0.000068294 -0.000918440 5 6 -0.000257704 0.000008918 -0.000049501 6 6 -0.000001144 -0.000007437 0.000482391 7 1 0.000025229 -0.000001300 0.000087903 8 1 -0.000013017 -0.000001713 0.000014604 9 1 -0.000013017 0.000001713 0.000014604 10 1 0.000025229 0.000001300 0.000087903 11 8 0.000683179 -0.000000007 0.000417019 12 16 0.005094763 -0.000000008 0.006386352 13 8 0.001189634 -0.000000020 0.002430958 14 6 -0.002214962 -0.000298325 -0.003548179 15 1 -0.000298242 -0.000001479 -0.000529187 16 1 -0.000128824 0.000023826 -0.000156762 17 6 -0.002214958 0.000298350 -0.003548174 18 1 -0.000128824 -0.000023824 -0.000156762 19 1 -0.000298242 0.000001482 -0.000529187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386352 RMS 0.001412500 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 = 0.004631923 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 = 2.93107 # 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 -2.896398 0.728649 0.440304 2 6 0 -1.857536 1.415730 -0.072741 3 6 0 -0.704365 0.743683 -0.694049 4 6 0 -0.704363 -0.743677 -0.694054 5 6 0 -1.857532 -1.415731 -0.072749 6 6 0 -2.896396 -0.728656 0.440300 7 1 0 -3.758709 1.229641 0.878744 8 1 0 -1.836272 2.505944 -0.062920 9 1 0 -1.836264 -2.505945 -0.062934 10 1 0 -3.758705 -1.229653 0.878738 11 8 0 3.108952 0.000001 -0.208135 12 16 0 1.877252 -0.000001 0.477334 13 8 0 1.388679 -0.000010 1.796095 14 6 0 0.306762 -1.480549 -1.192983 15 1 0 0.335750 -2.559865 -1.118502 16 1 0 1.130515 -1.092222 -1.777708 17 6 0 0.306759 1.480562 -1.192971 18 1 0 1.130514 1.092241 -1.777697 19 1 0 0.335745 2.559877 -1.118482 --------------------------------------------------------------------- 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 O 6.084047 5.166103 3.915426 3.915424 5.166100 12 S 4.829083 4.031814 2.930862 2.930860 4.031811 13 O 4.553130 4.004344 3.336874 3.336870 4.004338 14 C 4.220002 3.785177 2.493696 1.346953 2.437887 15 H 4.867338 4.659343 3.489331 2.135540 2.685727 16 H 4.944813 4.257369 2.812765 2.159298 3.455426 17 C 3.673306 2.437887 1.346953 2.493696 3.785177 18 H 4.611698 3.455426 2.159298 2.812765 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 O 6.084046 7.061026 5.545816 5.545810 7.061024 12 S 4.829081 5.782492 4.512416 4.512411 5.782490 13 O 4.553127 5.371143 4.487321 4.487310 5.371138 14 C 3.673306 5.307093 4.664951 2.630780 4.569792 15 H 4.028642 5.925702 5.611983 2.415528 4.745840 16 H 4.611697 6.029287 4.968815 3.706864 5.565974 17 C 4.220002 4.569792 2.630780 4.664951 5.307093 18 H 4.944814 5.565974 3.706864 4.968815 6.029287 19 H 4.867338 4.745840 2.415528 5.611983 5.925702 11 12 13 14 15 11 O 0.000000 12 S 1.409593 0.000000 13 O 2.641264 1.406355 0.000000 14 C 3.318769 2.729180 3.506726 0.000000 15 H 3.882310 3.387599 4.019501 1.082271 0.000000 16 H 2.751495 2.614532 3.745883 1.082253 1.794486 17 C 3.318772 2.729182 3.506730 2.961112 4.041217 18 H 2.751496 2.614532 3.745884 2.764002 3.795269 19 H 3.882316 3.387603 4.019509 4.041217 5.119742 16 17 18 19 16 H 0.000000 17 C 2.764002 0.000000 18 H 2.184462 1.082253 0.000000 19 H 3.795269 1.082271 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): 1.8205999 0.6693419 0.6368645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710475704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594497837426E-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 0.000023559 0.000006369 0.000495226 2 6 -0.000261012 -0.000002603 -0.000089740 3 6 -0.000639406 0.000052681 -0.000954597 4 6 -0.000639406 -0.000052672 -0.000954598 5 6 -0.000261009 0.000002605 -0.000089742 6 6 0.000023560 -0.000006372 0.000495225 7 1 0.000028755 -0.000001369 0.000090630 8 1 -0.000014048 -0.000001181 0.000007400 9 1 -0.000014048 0.000001181 0.000007400 10 1 0.000028755 0.000001369 0.000090629 11 8 0.000641880 -0.000000009 0.000526114 12 16 0.004462478 -0.000000004 0.005736426 13 8 0.001318297 -0.000000021 0.002322948 14 6 -0.001973094 -0.000127668 -0.003216697 15 1 -0.000249728 0.000011404 -0.000461707 16 1 -0.000126358 0.000035870 -0.000163257 17 6 -0.001973091 0.000127691 -0.003216694 18 1 -0.000126358 -0.000035869 -0.000163258 19 1 -0.000249727 -0.000011401 -0.000461707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736426 RMS 0.001278045 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 = 0.004245208 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 = 3.17530 # 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 -2.896203 0.728707 0.442721 2 6 0 -1.858856 1.415740 -0.073244 3 6 0 -0.707584 0.743830 -0.698706 4 6 0 -0.707582 -0.743823 -0.698711 5 6 0 -1.858852 -1.415740 -0.073252 6 6 0 -2.896200 -0.728714 0.442717 7 1 0 -3.757053 1.229605 0.884088 8 1 0 -1.837154 2.505928 -0.062700 9 1 0 -1.837146 -2.505929 -0.062714 10 1 0 -3.757049 -1.229617 0.884081 11 8 0 3.111268 0.000001 -0.206084 12 16 0 1.884792 -0.000001 0.487213 13 8 0 1.393674 -0.000010 1.804326 14 6 0 0.297770 -1.480845 -1.207874 15 1 0 0.322807 -2.560741 -1.143190 16 1 0 1.123861 -1.089356 -1.786909 17 6 0 0.297767 1.480857 -1.207863 18 1 0 1.123859 1.089374 -1.786899 19 1 0 0.322801 2.560753 -1.143171 --------------------------------------------------------------------- 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 O 6.086186 5.169535 3.921681 3.921679 5.169531 12 S 4.836414 4.041451 2.946201 2.946199 4.041448 13 O 4.559390 4.013548 3.351679 3.351676 4.013541 14 C 4.219958 3.785317 2.493826 1.346544 2.437750 15 H 4.868019 4.660133 3.489909 2.135522 2.686155 16 H 4.943431 4.255437 2.810506 2.158182 3.455390 17 C 3.673092 2.437750 1.346544 2.493826 3.785317 18 H 4.611094 3.455390 2.158182 2.810506 4.255437 19 H 4.029074 2.686155 2.135522 3.489909 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 O 6.086184 7.062169 5.548613 5.548607 7.062166 12 S 4.836413 5.787906 4.520504 4.520500 5.787903 13 O 4.559387 5.374828 4.494859 4.494849 5.374824 14 C 3.673092 5.307018 4.665156 2.630600 4.569568 15 H 4.029074 5.926368 5.612845 2.415746 4.746256 16 H 4.611094 6.027862 4.966545 3.707706 5.565711 17 C 4.219958 4.569568 2.630600 4.665156 5.307018 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 O 0.000000 12 S 1.408866 0.000000 13 O 2.644216 1.405697 0.000000 14 C 3.333505 2.754062 3.530896 0.000000 15 H 3.900139 3.414001 4.048698 1.082122 0.000000 16 H 2.763240 2.633884 3.762505 1.082114 1.794725 17 C 3.333509 2.754064 3.530901 2.961702 4.042194 18 H 2.763241 2.633883 3.762507 2.761108 3.792016 19 H 3.900145 3.414005 4.048706 4.042194 5.121495 16 17 18 19 16 H 0.000000 17 C 2.761108 0.000000 18 H 2.178730 1.082114 0.000000 19 H 3.792017 1.082122 1.794725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079609 0.6663483 0.6356617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626235750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648803461576E-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 0.000048999 0.000006093 0.000504051 2 6 -0.000264602 0.000002436 -0.000130501 3 6 -0.000666775 0.000040802 -0.000976502 4 6 -0.000666774 -0.000040793 -0.000976503 5 6 -0.000264600 -0.000002434 -0.000130503 6 6 0.000049000 -0.000006096 0.000504050 7 1 0.000032237 -0.000001506 0.000092518 8 1 -0.000015623 -0.000000676 -0.000000225 9 1 -0.000015623 0.000000676 -0.000000225 10 1 0.000032237 0.000001505 0.000092518 11 8 0.000604188 -0.000000010 0.000612593 12 16 0.003876054 -0.000000001 0.005124320 13 8 0.001419008 -0.000000021 0.002210744 14 6 -0.001753977 -0.000008094 -0.002899217 15 1 -0.000208295 0.000018920 -0.000400090 16 1 -0.000121591 0.000042990 -0.000163861 17 6 -0.001753975 0.000008115 -0.002899217 18 1 -0.000121591 -0.000042989 -0.000163861 19 1 -0.000208295 -0.000018917 -0.000400090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124320 RMS 0.001153854 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 = 0.003854575 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 = 3.41954 # 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 -2.895863 0.728759 0.445423 2 6 0 -1.860315 1.415778 -0.074020 3 6 0 -0.711227 0.743939 -0.703917 4 6 0 -0.711226 -0.743932 -0.703923 5 6 0 -1.860311 -1.415779 -0.074028 6 6 0 -2.895860 -0.728766 0.445419 7 1 0 -3.755052 1.229564 0.890084 8 1 0 -1.838236 2.505940 -0.062945 9 1 0 -1.838228 -2.505941 -0.062959 10 1 0 -3.755048 -1.229576 0.890078 11 8 0 3.113666 0.000001 -0.203520 12 16 0 1.891981 -0.000001 0.496919 13 8 0 1.399525 -0.000010 1.812938 14 6 0 0.288978 -1.480667 -1.222634 15 1 0 0.310901 -2.560974 -1.166741 16 1 0 1.116747 -1.086012 -1.796892 17 6 0 0.288975 1.480680 -1.222622 18 1 0 1.116746 1.086031 -1.796882 19 1 0 0.310895 2.560986 -1.166722 --------------------------------------------------------------------- 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 O 6.088238 5.173169 3.928568 3.928566 5.173166 12 S 4.843262 4.050942 2.961781 2.961780 4.050939 13 O 4.566350 4.023882 3.367981 3.367978 4.023875 14 C 4.219856 3.785257 2.493662 1.346198 2.437816 15 H 4.868752 4.660770 3.490186 2.135553 2.686941 16 H 4.941903 4.253251 2.807989 2.157101 3.455413 17 C 3.673003 2.437816 1.346198 2.493662 3.785257 18 H 4.610488 3.455413 2.157101 2.807989 4.253251 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 O 6.088236 7.063078 5.551650 5.551644 7.063076 12 S 4.843261 5.792701 4.528543 4.528538 5.792699 13 O 4.566347 5.378956 4.503534 4.503523 5.378952 14 C 3.673003 5.306893 4.665079 2.630786 4.569545 15 H 4.029809 5.927114 5.613446 2.416634 4.747111 16 H 4.610488 6.026289 4.963932 3.708720 5.565501 17 C 4.219856 4.569545 2.630786 4.665078 5.306893 18 H 4.941903 5.565501 3.708720 4.963932 6.026289 19 H 4.868752 4.747111 2.416633 5.613445 5.927114 11 12 13 14 15 11 O 0.000000 12 S 1.408236 0.000000 13 O 2.646579 1.405140 0.000000 14 C 3.348109 2.778282 3.555328 0.000000 15 H 3.916871 3.438919 4.077024 1.081974 0.000000 16 H 2.775958 2.653673 3.780243 1.082002 1.794991 17 C 3.348112 2.778284 3.555332 2.961347 4.042100 18 H 2.775959 2.653672 3.780244 2.757336 3.787758 19 H 3.916877 3.438922 4.077032 4.042100 5.121960 16 17 18 19 16 H 0.000000 17 C 2.757336 0.000000 18 H 2.172043 1.082002 0.000000 19 H 3.787758 1.081974 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): 1.7954733 0.6633145 0.6344715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542711787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698095032470E-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 0.000073698 0.000006319 0.000507908 2 6 -0.000267751 0.000005422 -0.000169579 3 6 -0.000678102 0.000031794 -0.000983627 4 6 -0.000678101 -0.000031785 -0.000983627 5 6 -0.000267748 -0.000005420 -0.000169580 6 6 0.000073699 -0.000006323 0.000507907 7 1 0.000035508 -0.000001667 0.000093351 8 1 -0.000017547 -0.000000281 -0.000007869 9 1 -0.000017546 0.000000281 -0.000007869 10 1 0.000035509 0.000001667 0.000093351 11 8 0.000569112 -0.000000011 0.000675999 12 16 0.003345293 0.000000002 0.004561570 13 8 0.001491537 -0.000000021 0.002096317 14 6 -0.001559424 0.000067077 -0.002601905 15 1 -0.000174129 0.000022282 -0.000345212 16 1 -0.000115228 0.000045594 -0.000160008 17 6 -0.001559423 -0.000067057 -0.002601906 18 1 -0.000115228 -0.000045592 -0.000160008 19 1 -0.000174129 -0.000022279 -0.000345212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561570 RMS 0.001041242 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 = 0.003483540 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # 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 -2.895360 0.728806 0.448408 2 6 0 -1.861922 1.415840 -0.075101 3 6 0 -0.715252 0.744018 -0.709659 4 6 0 -0.715250 -0.744012 -0.709664 5 6 0 -1.861918 -1.415841 -0.075109 6 6 0 -2.895358 -0.728813 0.448404 7 1 0 -3.752684 1.229520 0.896729 8 1 0 -1.839562 2.505977 -0.063737 9 1 0 -1.839554 -2.505978 -0.063752 10 1 0 -3.752679 -1.229533 0.896723 11 8 0 3.116145 0.000001 -0.200463 12 16 0 1.898795 -0.000001 0.506421 13 8 0 1.406224 -0.000010 1.821909 14 6 0 0.280375 -1.480149 -1.237194 15 1 0 0.299901 -2.560733 -1.189106 16 1 0 1.109290 -1.082385 -1.807473 17 6 0 0.280372 1.480162 -1.237183 18 1 0 1.109288 1.082404 -1.807463 19 1 0 0.299895 2.560745 -1.189087 --------------------------------------------------------------------- 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 O 6.090187 5.177013 3.936044 3.936042 5.177010 12 S 4.849582 4.060266 2.977524 2.977523 4.060263 13 O 4.573981 4.035351 3.385716 3.385712 4.035345 14 C 4.219719 3.785056 2.493288 1.345903 2.438031 15 H 4.869519 4.661289 3.490241 2.135620 2.687978 16 H 4.940307 4.250922 2.805334 2.156067 3.455481 17 C 3.673013 2.438031 1.345903 2.493288 3.785056 18 H 4.609902 3.455481 2.156067 2.805334 4.250922 19 H 4.030763 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 O 6.090186 7.063735 5.554965 5.554959 7.063732 12 S 4.849581 5.796833 4.536553 4.536548 5.796831 13 O 4.573978 5.383496 4.513398 4.513387 5.383492 14 C 3.673013 5.306741 4.664797 2.631234 4.569676 15 H 4.030763 5.927914 5.613850 2.417993 4.748282 16 H 4.609902 6.024649 4.961117 3.709833 5.565345 17 C 4.219719 4.569676 2.631234 4.664797 5.306741 18 H 4.940307 5.565346 3.709833 4.961117 6.024649 19 H 4.869519 4.748282 2.417993 5.613849 5.927914 11 12 13 14 15 11 O 0.000000 12 S 1.407702 0.000000 13 O 2.648361 1.404683 0.000000 14 C 3.362625 2.801841 3.580008 0.000000 15 H 3.932684 3.462459 4.104566 1.081830 0.000000 16 H 2.789536 2.673758 3.798963 1.081912 1.795272 17 C 3.362628 2.801843 3.580013 2.960311 4.041228 18 H 2.789537 2.673757 3.798964 2.752995 3.782845 19 H 3.932690 3.462462 4.104574 4.041228 5.121478 16 17 18 19 16 H 0.000000 17 C 2.752995 0.000000 18 H 2.164789 1.081912 0.000000 19 H 3.782845 1.081830 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): 1.7831152 0.6602551 0.6332892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457580538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742880473445E-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 0.000096287 0.000006877 0.000505925 2 6 -0.000269750 0.000006247 -0.000204527 3 6 -0.000675496 0.000024944 -0.000976708 4 6 -0.000675495 -0.000024935 -0.000976708 5 6 -0.000269748 -0.000006244 -0.000204528 6 6 0.000096289 -0.000006880 0.000505924 7 1 0.000038398 -0.000001829 0.000092978 8 1 -0.000019573 -0.000000040 -0.000015043 9 1 -0.000019573 0.000000040 -0.000015043 10 1 0.000038398 0.000001829 0.000092978 11 8 0.000535521 -0.000000012 0.000717007 12 16 0.002875444 0.000000005 0.004054941 13 8 0.001536983 -0.000000022 0.001981176 14 6 -0.001389239 0.000106954 -0.002328773 15 1 -0.000146689 0.000022700 -0.000297274 16 1 -0.000107915 0.000044583 -0.000153137 17 6 -0.001389239 -0.000106936 -0.002328776 18 1 -0.000107915 -0.000044581 -0.000153138 19 1 -0.000146688 -0.000022698 -0.000297274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054941 RMS 0.000940569 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 = 0.003157173 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 = 3.90804 # 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 -2.894686 0.728849 0.451661 2 6 0 -1.863677 1.415917 -0.076504 3 6 0 -0.719604 0.744077 -0.715888 4 6 0 -0.719602 -0.744070 -0.715893 5 6 0 -1.863673 -1.415918 -0.076513 6 6 0 -2.894683 -0.728856 0.451657 7 1 0 -3.749943 1.229476 0.903986 8 1 0 -1.841161 2.506034 -0.065129 9 1 0 -1.841153 -2.506035 -0.065143 10 1 0 -3.749938 -1.229488 0.903980 11 8 0 3.118697 0.000001 -0.196953 12 16 0 1.905224 -0.000001 0.515700 13 8 0 1.413742 -0.000010 1.831209 14 6 0 0.271944 -1.479416 -1.251504 15 1 0 0.289654 -2.560177 -1.210282 16 1 0 1.101588 -1.078667 -1.818488 17 6 0 0.271941 1.479429 -1.251492 18 1 0 1.101587 1.078686 -1.818478 19 1 0 0.289649 2.560190 -1.210262 --------------------------------------------------------------------- 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 2.831835 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 O 6.092019 5.181060 3.944046 3.944044 5.181056 12 S 4.855353 4.069416 2.993356 2.993355 4.069413 13 O 4.582241 4.047925 3.404781 3.404778 4.047918 14 C 4.219568 3.784766 2.492784 1.345651 2.438339 15 H 4.870295 4.661718 3.490147 2.135712 2.689160 16 H 4.938714 4.248559 2.802653 2.155088 3.455573 17 C 3.673095 2.438339 1.345651 2.492784 3.784766 18 H 4.609350 3.455573 2.155088 2.802653 4.248559 19 H 4.031847 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 O 6.092017 7.064127 5.558577 5.558570 7.064124 12 S 4.855352 5.800283 4.544554 4.544549 5.800281 13 O 4.582238 5.388415 4.524461 4.524450 5.388410 14 C 3.673095 5.306581 4.664388 2.631839 4.569914 15 H 4.031847 5.928739 5.614112 2.419631 4.749647 16 H 4.609350 6.023017 4.958238 3.710973 5.565239 17 C 4.219568 4.569914 2.631839 4.664388 5.306581 18 H 4.938714 5.565239 3.710973 4.958238 6.023017 19 H 4.870295 4.749647 2.419631 5.614112 5.928739 11 12 13 14 15 11 O 0.000000 12 S 1.407264 0.000000 13 O 2.649588 1.404322 0.000000 14 C 3.377093 2.824762 3.604922 0.000000 15 H 3.947763 3.484765 4.131428 1.081692 0.000000 16 H 2.803860 2.694028 3.818537 1.081841 1.795556 17 C 3.377096 2.824764 3.604927 2.958845 4.039856 18 H 2.803861 2.694027 3.818539 2.748391 3.777627 19 H 3.947769 3.484768 4.131436 4.039856 5.120368 16 17 18 19 16 H 0.000000 17 C 2.748391 0.000000 18 H 2.157354 1.081841 0.000000 19 H 3.777627 1.081692 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): 1.7708705 0.6571831 0.6321101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369601662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783646088991E-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 0.000115619 0.000007655 0.000497556 2 6 -0.000270001 0.000005276 -0.000233184 3 6 -0.000661751 0.000019709 -0.000957369 4 6 -0.000661749 -0.000019700 -0.000957367 5 6 -0.000269998 -0.000005274 -0.000233184 6 6 0.000115620 -0.000007657 0.000497555 7 1 0.000040749 -0.000001979 0.000091344 8 1 -0.000021456 0.000000034 -0.000021274 9 1 -0.000021456 -0.000000033 -0.000021274 10 1 0.000040749 0.000001979 0.000091344 11 8 0.000502393 -0.000000013 0.000737177 12 16 0.002467938 0.000000007 0.003607116 13 8 0.001557471 -0.000000022 0.001866589 14 6 -0.001241839 0.000121391 -0.002081965 15 1 -0.000125004 0.000021243 -0.000256024 16 1 -0.000100220 0.000041103 -0.000144524 17 6 -0.001241840 -0.000121375 -0.002081968 18 1 -0.000100220 -0.000041102 -0.000144524 19 1 -0.000125004 -0.000021241 -0.000256025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607116 RMS 0.000851493 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 = 0.002901641 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 = 4.15229 # 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 -2.893840 0.728887 0.455152 2 6 0 -1.865574 1.416001 -0.078229 3 6 0 -0.724231 0.744120 -0.722549 4 6 0 -0.724230 -0.744113 -0.722554 5 6 0 -1.865570 -1.416002 -0.078238 6 6 0 -2.893838 -0.728894 0.455148 7 1 0 -3.746840 1.229432 0.911791 8 1 0 -1.843047 2.506105 -0.067132 9 1 0 -1.843039 -2.506105 -0.067147 10 1 0 -3.746836 -1.229445 0.911785 11 8 0 3.121308 0.000001 -0.193044 12 16 0 1.911277 0.000000 0.524754 13 8 0 1.422026 -0.000011 1.840805 14 6 0 0.263666 -1.478577 -1.265527 15 1 0 0.280008 -2.559443 -1.230300 16 1 0 1.093723 -1.075024 -1.829800 17 6 0 0.263663 1.478590 -1.265516 18 1 0 1.093722 1.075043 -1.829789 19 1 0 0.280002 2.559456 -1.230281 --------------------------------------------------------------------- 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 2.874706 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 O 6.093721 5.185290 3.952501 3.952499 5.185287 12 S 4.860584 4.078389 3.009217 3.009215 4.078386 13 O 4.591081 4.061539 3.425045 3.425042 4.061533 14 C 4.219417 3.784432 2.492218 1.345435 2.438692 15 H 4.871055 4.662075 3.489962 2.135819 2.690393 16 H 4.937182 4.246251 2.800044 2.154170 3.455669 17 C 3.673225 2.438692 1.345435 2.492218 3.784432 18 H 4.608843 3.455669 2.154170 2.800044 4.246251 19 H 4.032982 2.690393 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 O 6.093720 7.064249 5.562484 5.562478 7.064247 12 S 4.860582 5.803067 4.552564 4.552559 5.803065 13 O 4.591078 5.393679 4.536688 4.536677 5.393674 14 C 3.673225 5.306429 4.663912 2.632515 4.570217 15 H 4.032982 5.929556 5.614276 2.421384 4.751094 16 H 4.608843 6.021452 4.955411 3.712076 5.565172 17 C 4.219417 4.570217 2.632515 4.663912 5.306429 18 H 4.937182 5.565172 3.712076 4.955411 6.021453 19 H 4.871055 4.751094 2.421384 5.614276 5.929556 11 12 13 14 15 11 O 0.000000 12 S 1.406915 0.000000 13 O 2.650302 1.404050 0.000000 14 C 3.391538 2.847089 3.630049 0.000000 15 H 3.962277 3.505995 4.157714 1.081563 0.000000 16 H 2.818821 2.714405 3.838851 1.081782 1.795837 17 C 3.391542 2.847091 3.630054 2.957167 4.038219 18 H 2.818822 2.714405 3.838853 2.743786 3.772401 19 H 3.962283 3.505998 4.157723 4.038219 5.118898 16 17 18 19 16 H 0.000000 17 C 2.743786 0.000000 18 H 2.150068 1.081782 0.000000 19 H 3.772401 1.081563 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): 1.7587303 0.6541098 0.6309300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1278939587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820839833244E-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 0.000130862 0.000008565 0.000482741 2 6 -0.000268073 0.000003097 -0.000254087 3 6 -0.000639798 0.000015692 -0.000927702 4 6 -0.000639796 -0.000015684 -0.000927702 5 6 -0.000268071 -0.000003094 -0.000254088 6 6 0.000130864 -0.000008568 0.000482742 7 1 0.000042434 -0.000002110 0.000088491 8 1 -0.000022988 -0.000000048 -0.000026213 9 1 -0.000022988 0.000000048 -0.000026213 10 1 0.000042435 0.000002110 0.000088492 11 8 0.000468962 -0.000000014 0.000738718 12 16 0.002121205 0.000000009 0.003217483 13 8 0.001555850 -0.000000022 0.001753717 14 6 -0.001114890 0.000119502 -0.001862051 15 1 -0.000107962 0.000018785 -0.000220954 16 1 -0.000092596 0.000036265 -0.000135182 17 6 -0.001114891 -0.000119487 -0.001862056 18 1 -0.000092596 -0.000036264 -0.000135183 19 1 -0.000107962 -0.000018784 -0.000220954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217483 RMS 0.000773191 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 = 0.002746204 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39656 # 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 -2.892833 0.728921 0.458840 2 6 0 -1.867602 1.416085 -0.080257 3 6 0 -0.729081 0.744152 -0.729577 4 6 0 -0.729079 -0.744145 -0.729582 5 6 0 -1.867598 -1.416086 -0.080265 6 6 0 -2.892830 -0.728928 0.458836 7 1 0 -3.743404 1.229392 0.920054 8 1 0 -1.845212 2.506183 -0.069717 9 1 0 -1.845204 -2.506184 -0.069731 10 1 0 -3.743399 -1.229404 0.920047 11 8 0 3.123957 0.000001 -0.188804 12 16 0 1.916980 0.000000 0.533596 13 8 0 1.431013 -0.000011 1.850659 14 6 0 0.255519 -1.477714 -1.279250 15 1 0 0.270825 -2.558632 -1.249229 16 1 0 1.085752 -1.071577 -1.841310 17 6 0 0.255516 1.477727 -1.279238 18 1 0 1.085751 1.071596 -1.841300 19 1 0 0.270819 2.558645 -1.249210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 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 O 6.095287 5.189677 3.961325 3.961323 5.189673 12 S 4.865307 4.087197 3.025063 3.025062 4.087194 13 O 4.600450 4.076104 3.446361 3.446357 4.076097 14 C 4.219279 3.784086 2.491639 1.345248 2.439055 15 H 4.871780 4.662376 3.489733 2.135932 2.691606 16 H 4.935749 4.244063 2.797578 2.153315 3.455755 17 C 3.673381 2.439055 1.345248 2.491639 3.784086 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 O 6.095285 7.064107 5.566666 5.566659 7.064104 12 S 4.865306 5.805230 4.560595 4.560590 5.805228 13 O 4.600447 5.399263 4.550000 4.549989 5.399258 14 C 3.673381 5.306293 4.663419 2.633196 4.570549 15 H 4.034107 5.930341 5.614376 2.423127 4.752537 16 H 4.608383 6.019994 4.952722 3.713097 5.565133 17 C 4.219279 4.570549 2.633196 4.663419 5.306293 18 H 4.935749 5.565133 3.713097 4.952722 6.019994 19 H 4.871780 4.752537 2.423127 5.614376 5.930341 11 12 13 14 15 11 O 0.000000 12 S 1.406647 0.000000 13 O 2.650560 1.403859 0.000000 14 C 3.405973 2.868884 3.655369 0.000000 15 H 3.976364 3.526313 4.183526 1.081443 0.000000 16 H 2.834314 2.734848 3.859805 1.081733 1.796107 17 C 3.405976 2.868886 3.655374 2.955442 4.036500 18 H 2.834315 2.734847 3.859807 2.739374 3.767388 19 H 3.976370 3.526317 4.183534 4.036500 5.117278 16 17 18 19 16 H 0.000000 17 C 2.739374 0.000000 18 H 2.143173 1.081733 0.000000 19 H 3.767388 1.081443 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): 1.7466928 0.6510435 0.6297454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187022363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862640466E-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 0.000141539 0.000009503 0.000461952 2 6 -0.000263732 0.000000319 -0.000266709 3 6 -0.000612295 0.000012615 -0.000889967 4 6 -0.000612292 -0.000012607 -0.000889964 5 6 -0.000263728 -0.000000316 -0.000266708 6 6 0.000141539 -0.000009506 0.000461950 7 1 0.000043381 -0.000002219 0.000084562 8 1 -0.000024029 -0.000000249 -0.000029682 9 1 -0.000024028 0.000000249 -0.000029682 10 1 0.000043381 0.000002219 0.000084561 11 8 0.000434833 -0.000000014 0.000724267 12 16 0.001831400 0.000000011 0.002882922 13 8 0.001535417 -0.000000022 0.001643687 14 6 -0.001005806 0.000108658 -0.001668337 15 1 -0.000094515 0.000015970 -0.000191420 16 1 -0.000085371 0.000030981 -0.000125836 17 6 -0.001005808 -0.000108644 -0.001668341 18 1 -0.000085370 -0.000030980 -0.000125835 19 1 -0.000094516 -0.000015969 -0.000191421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882922 RMS 0.000704561 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 = 0.002712931 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 = 4.64083 # 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 -2.891682 0.728951 0.462672 2 6 0 -1.869744 1.416165 -0.082552 3 6 0 -0.734107 0.744176 -0.736905 4 6 0 -0.734105 -0.744169 -0.736910 5 6 0 -1.869740 -1.416166 -0.082561 6 6 0 -2.891680 -0.728958 0.462668 7 1 0 -3.739676 1.229355 0.928667 8 1 0 -1.847632 2.506263 -0.072817 9 1 0 -1.847624 -2.506264 -0.072832 10 1 0 -3.739672 -1.229367 0.928660 11 8 0 3.126619 0.000001 -0.184312 12 16 0 1.922372 0.000000 0.542250 13 8 0 1.440625 -0.000011 1.860733 14 6 0 0.247480 -1.476883 -1.292675 15 1 0 0.261990 -2.557818 -1.267161 16 1 0 1.077709 -1.068398 -1.852956 17 6 0 0.247477 1.476897 -1.292663 18 1 0 1.077707 1.068417 -1.852946 19 1 0 0.261984 2.557831 -1.267142 --------------------------------------------------------------------- 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 O 6.096712 5.194181 3.970435 3.970433 5.194177 12 S 4.869581 4.095857 3.040874 3.040872 4.095854 13 O 4.610298 4.091511 3.468573 3.468569 4.091504 14 C 4.219157 3.783750 2.491083 1.345086 2.439402 15 H 4.872455 4.662631 3.489490 2.136047 2.692753 16 H 4.934436 4.242035 2.795294 2.152522 3.455820 17 C 3.673547 2.439402 1.345086 2.491083 3.783750 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 O 6.096710 7.063713 5.571081 5.571075 7.063710 12 S 4.869579 5.806842 4.568653 4.568648 5.806840 13 O 4.610295 5.405147 4.564281 4.564270 5.405142 14 C 3.673547 5.306176 4.662939 2.633838 4.570884 15 H 4.035179 5.931076 5.614435 2.424778 4.753915 16 H 4.607969 6.018662 4.950223 3.714010 5.565111 17 C 4.219157 4.570884 2.633838 4.662939 5.306176 18 H 4.934436 5.565111 3.714010 4.950223 6.018662 19 H 4.872455 4.753915 2.424778 5.614435 5.931076 11 12 13 14 15 11 O 0.000000 12 S 1.406450 0.000000 13 O 2.650431 1.403737 0.000000 14 C 3.420393 2.890223 3.680860 0.000000 15 H 3.990124 3.545880 4.208952 1.081333 0.000000 16 H 2.850242 2.755347 3.881320 1.081690 1.796364 17 C 3.420397 2.890225 3.680865 2.953780 4.034821 18 H 2.850244 2.755347 3.881322 2.735276 3.762728 19 H 3.990131 3.545883 4.208961 4.034821 5.115649 16 17 18 19 16 H 0.000000 17 C 2.735276 0.000000 18 H 2.136815 1.081690 0.000000 19 H 3.762728 1.081333 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): 1.7347613 0.6479897 0.6285531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096029274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065960503E-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 0.000436100 2 6 -0.000256976 -0.000002554 -0.000271382 3 6 -0.000581399 0.000010283 -0.000846386 4 6 -0.000581397 -0.000010275 -0.000846386 5 6 -0.000256975 0.000002557 -0.000271385 6 6 0.000147569 -0.000010382 0.000436102 7 1 0.000043567 -0.000002303 0.000079758 8 1 -0.000024518 -0.000000520 -0.000031681 9 1 -0.000024517 0.000000520 -0.000031681 10 1 0.000043568 0.000002302 0.000079758 11 8 0.000399942 -0.000000014 0.000696730 12 16 0.001593135 0.000000013 0.002598582 13 8 0.001499715 -0.000000022 0.001537558 14 6 -0.000912096 0.000094125 -0.001499174 15 1 -0.000083789 0.000013221 -0.000166729 16 1 -0.000078753 0.000025873 -0.000116937 17 6 -0.000912099 -0.000094112 -0.001499179 18 1 -0.000078755 -0.000025872 -0.000116939 19 1 -0.000083789 -0.000013220 -0.000166729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598582 RMS 0.000644399 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 = 0.002804538 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 = 4.88511 # 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 -2.890413 0.728977 0.466594 2 6 0 -1.871980 1.416238 -0.085072 3 6 0 -0.739268 0.744194 -0.744463 4 6 0 -0.739266 -0.744187 -0.744468 5 6 0 -1.871976 -1.416239 -0.085080 6 6 0 -2.890410 -0.728984 0.466590 7 1 0 -3.735710 1.229322 0.937516 8 1 0 -1.850269 2.506342 -0.076343 9 1 0 -1.850261 -2.506342 -0.076357 10 1 0 -3.735706 -1.229334 0.937509 11 8 0 3.129265 0.000001 -0.179649 12 16 0 1.927504 0.000000 0.550753 13 8 0 1.450786 -0.000011 1.870995 14 6 0 0.239527 -1.476116 -1.305821 15 1 0 0.253411 -2.557042 -1.284206 16 1 0 1.069605 -1.065518 -1.864705 17 6 0 0.239523 1.476129 -1.305810 18 1 0 1.069604 1.065538 -1.864695 19 1 0 0.253405 2.557056 -1.284187 --------------------------------------------------------------------- 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 O 6.097996 5.198762 3.979747 3.979745 5.198758 12 S 4.873480 4.104398 3.056645 3.056644 4.104395 13 O 4.620581 4.107643 3.491532 3.491529 4.107636 14 C 4.219053 3.783438 2.490570 1.344943 2.439721 15 H 4.873074 4.662850 3.489254 2.136158 2.693809 16 H 4.933245 4.240181 2.793210 2.151790 3.455860 17 C 3.673711 2.439720 1.344943 2.490570 3.783438 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 O 6.097994 7.063085 5.575677 5.575671 7.063082 12 S 4.873479 5.807995 4.576742 4.576737 5.807993 13 O 4.620577 5.411320 4.579398 4.579387 5.411315 14 C 3.673711 5.306078 4.662492 2.634418 4.571204 15 H 4.036174 5.931753 5.614469 2.426295 4.755196 16 H 4.607593 6.017457 4.947938 3.714805 5.565093 17 C 4.219053 4.571204 2.634418 4.662492 5.306078 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 O 0.000000 12 S 1.406313 0.000000 13 O 2.649987 1.403674 0.000000 14 C 3.434789 2.911194 3.706507 0.000000 15 H 4.003630 3.564845 4.234077 1.081232 0.000000 16 H 2.866521 2.775924 3.903339 1.081652 1.796607 17 C 3.434792 2.911195 3.706512 2.952245 4.033253 18 H 2.866523 2.775923 3.903341 2.731551 3.758487 19 H 4.003636 3.564848 4.234086 4.033253 5.114098 16 17 18 19 16 H 0.000000 17 C 2.731551 0.000000 18 H 2.131056 1.081652 0.000000 19 H 3.758487 1.081232 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): 1.7229411 0.6449505 0.6273505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008258322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914754326885E-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 0.000149200 0.000011101 0.000406419 2 6 -0.000248005 -0.000005180 -0.000269142 3 6 -0.000548787 0.000008545 -0.000799031 4 6 -0.000548785 -0.000008538 -0.000799028 5 6 -0.000248001 0.000005183 -0.000269140 6 6 0.000149200 -0.000011103 0.000406415 7 1 0.000043031 -0.000002358 0.000074325 8 1 -0.000024463 -0.000000809 -0.000032356 9 1 -0.000024463 0.000000809 -0.000032357 10 1 0.000043030 0.000002357 0.000074324 11 8 0.000364547 -0.000000014 0.000659109 12 16 0.001400078 0.000000015 0.002358597 13 8 0.001452332 -0.000000022 0.001436298 14 6 -0.000831501 0.000079166 -0.001352295 15 1 -0.000075111 0.000010766 -0.000146182 16 1 -0.000072843 0.000021294 -0.000108736 17 6 -0.000831504 -0.000079155 -0.001352300 18 1 -0.000072842 -0.000021293 -0.000108734 19 1 -0.000075113 -0.000010765 -0.000146185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358597 RMS 0.000591540 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 = 0.002996537 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 = 5.12940 # 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 -2.889054 0.728999 0.470550 2 6 0 -1.874290 1.416303 -0.087765 3 6 0 -0.744531 0.744208 -0.752190 4 6 0 -0.744529 -0.744201 -0.752195 5 6 0 -1.874285 -1.416303 -0.087773 6 6 0 -2.889052 -0.729006 0.470546 7 1 0 -3.731564 1.229293 0.946486 8 1 0 -1.853079 2.506415 -0.080190 9 1 0 -1.853071 -2.506415 -0.080204 10 1 0 -3.731560 -1.229305 0.946479 11 8 0 3.131867 0.000001 -0.174897 12 16 0 1.932432 0.000000 0.559147 13 8 0 1.461416 -0.000011 1.881414 14 6 0 0.231634 -1.475426 -1.318719 15 1 0 0.245015 -2.556328 -1.300486 16 1 0 1.061438 -1.062938 -1.876549 17 6 0 0.231631 1.475439 -1.318708 18 1 0 1.061437 1.062957 -1.876539 19 1 0 0.245009 2.556342 -1.300467 --------------------------------------------------------------------- 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 3.393871 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 O 6.099142 5.203375 3.989183 3.989180 5.203371 12 S 4.877091 4.112851 3.072390 3.072389 4.112848 13 O 4.631262 4.124384 3.515101 3.515097 4.124377 14 C 4.218965 3.783154 2.490106 1.344818 2.440004 15 H 4.873637 4.663040 3.489035 2.136265 2.694765 16 H 4.932170 4.238500 2.791323 2.151113 3.455873 17 C 3.673866 2.440004 1.344818 2.490106 3.783154 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 O 6.099140 7.062248 5.580392 5.580386 7.062246 12 S 4.877090 5.808791 4.584863 4.584858 5.808789 13 O 4.631258 5.417779 4.595209 4.595197 5.417774 14 C 3.673866 5.305996 4.662085 2.634930 4.571499 15 H 4.037082 5.932368 5.614489 2.427662 4.756363 16 H 4.607248 6.016371 4.945867 3.715488 5.565070 17 C 4.218965 4.571499 2.634930 4.662085 5.305996 18 H 4.932170 5.565070 3.715488 4.945867 6.016371 19 H 4.873637 4.756363 2.427662 5.614489 5.932368 11 12 13 14 15 11 O 0.000000 12 S 1.406223 0.000000 13 O 2.649305 1.403654 0.000000 14 C 3.449140 2.931889 3.732300 0.000000 15 H 4.016925 3.583353 4.258976 1.081139 0.000000 16 H 2.883078 2.796620 3.925822 1.081617 1.796834 17 C 3.449144 2.931891 3.732305 2.950865 4.031831 18 H 2.883079 2.796619 3.925824 2.728209 3.754678 19 H 4.016932 3.583356 4.258985 4.031831 5.112670 16 17 18 19 16 H 0.000000 17 C 2.728209 0.000000 18 H 2.125895 1.081617 0.000000 19 H 3.754679 1.081139 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): 1.7112377 0.6419257 0.6261348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925634514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941191477381E-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 0.000146946 0.000011594 0.000374253 2 6 -0.000237184 -0.000007366 -0.000261402 3 6 -0.000515703 0.000007283 -0.000749756 4 6 -0.000515702 -0.000007276 -0.000749758 5 6 -0.000237183 0.000007369 -0.000261406 6 6 0.000146949 -0.000011595 0.000374257 7 1 0.000041853 -0.000002381 0.000068514 8 1 -0.000023927 -0.000001074 -0.000031944 9 1 -0.000023926 0.000001074 -0.000031944 10 1 0.000041854 0.000002381 0.000068515 11 8 0.000329130 -0.000000015 0.000614397 12 16 0.001245492 0.000000016 0.002156682 13 8 0.001396785 -0.000000023 0.001340721 14 6 -0.000762045 0.000065498 -0.001225123 15 1 -0.000067994 0.000008697 -0.000129118 16 1 -0.000067650 0.000017380 -0.000101319 17 6 -0.000762049 -0.000065487 -0.001225130 18 1 -0.000067652 -0.000017379 -0.000101322 19 1 -0.000067993 -0.000008696 -0.000129117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156682 RMS 0.000544945 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 = 0.003247741 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 = 5.37370 # 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 -2.887637 0.729019 0.474486 2 6 0 -1.876652 1.416358 -0.090584 3 6 0 -0.749868 0.744218 -0.760026 4 6 0 -0.749866 -0.744211 -0.760031 5 6 0 -1.876648 -1.416359 -0.090592 6 6 0 -2.887634 -0.729026 0.474482 7 1 0 -3.727298 1.229268 0.955469 8 1 0 -1.856015 2.506481 -0.084253 9 1 0 -1.856007 -2.506482 -0.084268 10 1 0 -3.727294 -1.229280 0.955462 11 8 0 3.134399 0.000001 -0.170131 12 16 0 1.937216 0.000000 0.567477 13 8 0 1.472448 -0.000011 1.891967 14 6 0 0.223780 -1.474815 -1.331403 15 1 0 0.236743 -2.555683 -1.316116 16 1 0 1.053195 -1.060638 -1.888496 17 6 0 0.223777 1.474829 -1.331391 18 1 0 1.053194 1.060658 -1.888487 19 1 0 0.236737 2.555697 -1.316097 --------------------------------------------------------------------- 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 O 6.100157 5.207977 3.998670 3.998668 5.207974 12 S 4.880504 4.121250 3.088129 3.088128 4.121248 13 O 4.642314 4.141628 3.539157 3.539153 4.141621 14 C 4.218890 3.782900 2.489693 1.344706 2.440251 15 H 4.874143 4.663205 3.488838 2.136366 2.695624 16 H 4.931198 4.236981 2.789622 2.150486 3.455861 17 C 3.674006 2.440251 1.344706 2.489693 3.782900 18 H 4.606926 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 O 6.100155 7.061229 5.585163 5.585156 7.061226 12 S 4.880503 5.809333 4.593016 4.593012 5.809331 13 O 4.642310 5.424529 4.611574 4.611563 5.424524 14 C 3.674006 5.305927 4.661722 2.635373 4.571764 15 H 4.037902 5.932923 5.614502 2.428882 4.757415 16 H 4.606926 6.015391 4.944000 3.716068 5.565035 17 C 4.218890 4.571764 2.635373 4.661721 5.305927 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 O 0.000000 12 S 1.406169 0.000000 13 O 2.648458 1.403668 0.000000 14 C 3.463428 2.952403 3.758235 0.000000 15 H 4.030039 3.601534 4.283717 1.081054 0.000000 16 H 2.899852 2.817489 3.948747 1.081585 1.797046 17 C 3.463432 2.952405 3.758241 2.949644 4.030562 18 H 2.899854 2.817489 3.948750 2.725233 3.751283 19 H 4.030046 3.601537 4.283726 4.030562 5.111380 16 17 18 19 16 H 0.000000 17 C 2.725233 0.000000 18 H 2.121296 1.081585 0.000000 19 H 3.751283 1.081054 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): 1.6996556 0.6389136 0.6249034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849492484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965608093196E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141512 0.000011829 0.000340973 2 6 -0.000225026 -0.000009044 -0.000249758 3 6 -0.000483070 0.000006399 -0.000700191 4 6 -0.000483064 -0.000006393 -0.000700181 5 6 -0.000225021 0.000009048 -0.000249751 6 6 0.000141509 -0.000011830 0.000340966 7 1 0.000040151 -0.000002373 0.000062568 8 1 -0.000023003 -0.000001285 -0.000030714 9 1 -0.000023003 0.000001285 -0.000030714 10 1 0.000040150 0.000002373 0.000062566 11 8 0.000294286 -0.000000005 0.000565456 12 16 0.001122704 0.000000002 0.001986638 13 8 0.001336365 -0.000000017 0.001251444 14 6 -0.000702031 0.000053797 -0.001115042 15 1 -0.000062074 0.000007014 -0.000114921 16 1 -0.000063139 0.000014131 -0.000094689 17 6 -0.000702033 -0.000053787 -0.001115042 18 1 -0.000063136 -0.000014130 -0.000094685 19 1 -0.000062077 -0.000007013 -0.000114924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986638 RMS 0.000503750 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 = 0.003516563 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 = 5.61800 # 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 -2.886191 0.729037 0.478355 2 6 0 -1.879050 1.416405 -0.093484 3 6 0 -0.755256 0.744227 -0.767922 4 6 0 -0.755254 -0.744219 -0.767927 5 6 0 -1.879046 -1.416406 -0.093492 6 6 0 -2.886189 -0.729044 0.478351 7 1 0 -3.722969 1.229245 0.964369 8 1 0 -1.859030 2.506539 -0.088438 9 1 0 -1.859021 -2.506540 -0.088453 10 1 0 -3.722965 -1.229258 0.964362 11 8 0 3.136834 0.000001 -0.165422 12 16 0 1.941909 0.000000 0.575784 13 8 0 1.483820 -0.000011 1.902637 14 6 0 0.215943 -1.474280 -1.343907 15 1 0 0.228548 -2.555108 -1.331206 16 1 0 1.044858 -1.058593 -1.900561 17 6 0 0.215940 1.474294 -1.343895 18 1 0 1.044857 1.058613 -1.900551 19 1 0 0.228541 2.555121 -1.331187 --------------------------------------------------------------------- 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 O 6.101047 5.212530 4.008147 4.008145 5.212526 12 S 4.883804 4.129631 3.103887 3.103886 4.129628 13 O 4.653717 4.159282 3.563598 3.563595 4.159275 14 C 4.218824 3.782673 2.489329 1.344606 2.440464 15 H 4.874599 4.663351 3.488662 2.136461 2.696391 16 H 4.930315 4.235609 2.788089 2.149905 3.455827 17 C 3.674129 2.440464 1.344606 2.489329 3.782673 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 O 6.101045 7.060055 5.589930 5.589923 7.060052 12 S 4.883803 5.809724 4.601203 4.601198 5.809722 13 O 4.653714 5.431581 4.628371 4.628359 5.431576 14 C 3.674129 5.305866 4.661399 2.635755 4.571995 15 H 4.038637 5.933421 5.614510 2.429967 4.758357 16 H 4.606621 6.014500 4.942320 3.716558 5.564984 17 C 4.218824 4.571995 2.635754 4.661399 5.305866 18 H 4.930316 5.564985 3.716558 4.942320 6.014500 19 H 4.874599 4.758357 2.429967 5.614510 5.933421 11 12 13 14 15 11 O 0.000000 12 S 1.406140 0.000000 13 O 2.647512 1.403704 0.000000 14 C 3.477634 2.972822 3.784313 0.000000 15 H 4.042989 3.619502 4.308360 1.080976 0.000000 16 H 2.916795 2.838592 3.972102 1.081555 1.797243 17 C 3.477638 2.972824 3.784318 2.948574 4.029441 18 H 2.916797 2.838591 3.972104 2.722590 3.748265 19 H 4.042996 3.619505 4.308369 4.029441 5.110229 16 17 18 19 16 H 0.000000 17 C 2.722591 0.000000 18 H 2.117206 1.081555 0.000000 19 H 3.748265 1.080976 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): 1.6881989 0.6359111 0.6236534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780625890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988209295195E-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 0.000133625 0.000011785 0.000307743 2 6 -0.000212024 -0.000010223 -0.000235637 3 6 -0.000451585 0.000005791 -0.000651675 4 6 -0.000451592 -0.000005785 -0.000651690 5 6 -0.000212028 0.000010225 -0.000235651 6 6 0.000133634 -0.000011786 0.000307757 7 1 0.000038059 -0.000002335 0.000056695 8 1 -0.000021812 -0.000001427 -0.000028946 9 1 -0.000021811 0.000001427 -0.000028945 10 1 0.000038062 0.000002335 0.000056699 11 8 0.000260678 -0.000000011 0.000514873 12 16 0.001025439 0.000000009 0.001842716 13 8 0.001274012 -0.000000017 0.001168892 14 6 -0.000649984 0.000044147 -0.001019555 15 1 -0.000057106 0.000005670 -0.000103076 16 1 -0.000059234 0.000011477 -0.000088777 17 6 -0.000649991 -0.000044137 -0.001019567 18 1 -0.000059239 -0.000011477 -0.000088785 19 1 -0.000057102 -0.000005670 -0.000103070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842716 RMS 0.000467247 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 = 0.003770440 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 = 5.86230 # 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 -2.884746 0.729052 0.482116 2 6 0 -1.881467 1.416445 -0.096426 3 6 0 -0.760676 0.744233 -0.775837 4 6 0 -0.760674 -0.744225 -0.775842 5 6 0 -1.881463 -1.416445 -0.096435 6 6 0 -2.884743 -0.729059 0.482112 7 1 0 -3.718631 1.229225 0.973105 8 1 0 -1.862083 2.506589 -0.092660 9 1 0 -1.862074 -2.506589 -0.092675 10 1 0 -3.718627 -1.229238 0.973098 11 8 0 3.139154 0.000000 -0.160824 12 16 0 1.946561 0.000000 0.584104 13 8 0 1.495483 -0.000012 1.913408 14 6 0 0.208106 -1.473814 -1.356262 15 1 0 0.220394 -2.554597 -1.345847 16 1 0 1.036409 -1.056774 -1.912760 17 6 0 0.208102 1.473828 -1.356251 18 1 0 1.036407 1.056794 -1.912751 19 1 0 0.220388 2.554611 -1.345829 --------------------------------------------------------------------- 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 O 6.101824 5.217000 4.017560 4.017558 5.216996 12 S 4.887069 4.138023 3.119688 3.119687 4.138021 13 O 4.665462 4.177268 3.588341 3.588337 4.177261 14 C 4.218766 3.782472 2.489008 1.344515 2.440646 15 H 4.875007 4.663480 3.488508 2.136550 2.697076 16 H 4.929509 4.234369 2.786706 2.149366 3.455774 17 C 3.674234 2.440646 1.344515 2.489008 3.782472 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 O 6.101822 7.058753 5.594640 5.594633 7.058750 12 S 4.887068 5.810054 4.609422 4.609417 5.810051 13 O 4.665458 5.438950 4.645492 4.645480 5.438944 14 C 3.674234 5.305811 4.661114 2.636081 4.572195 15 H 4.039294 5.933866 5.614516 2.430930 4.759198 16 H 4.606326 6.013686 4.940807 3.716972 5.564915 17 C 4.218766 4.572195 2.636081 4.661114 5.305811 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 O 0.000000 12 S 1.406127 0.000000 13 O 2.646525 1.403753 0.000000 14 C 3.491739 2.993221 3.810534 0.000000 15 H 4.055787 3.637352 4.332956 1.080903 0.000000 16 H 2.933869 2.859979 3.995880 1.081526 1.797427 17 C 3.491744 2.993223 3.810540 2.947643 4.028457 18 H 2.933872 2.859979 3.995883 2.720247 3.745585 19 H 4.055794 3.637355 4.332965 4.028457 5.109208 16 17 18 19 16 H 0.000000 17 C 2.720247 0.000000 18 H 2.113569 1.081526 0.000000 19 H 3.745585 1.080903 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): 1.6768716 0.6329153 0.6223821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719472865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918062338E-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=1.20D-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 0.000124098 0.000011515 0.000275613 2 6 -0.000198780 -0.000010956 -0.000220377 3 6 -0.000421757 0.000005408 -0.000605340 4 6 -0.000421750 -0.000005403 -0.000605326 5 6 -0.000198775 0.000010959 -0.000220367 6 6 0.000124092 -0.000011516 0.000275599 7 1 0.000035717 -0.000002272 0.000051072 8 1 -0.000020446 -0.000001502 -0.000026869 9 1 -0.000020447 0.000001502 -0.000026870 10 1 0.000035716 0.000002272 0.000051068 11 8 0.000228826 -0.000000014 0.000464912 12 16 0.000948158 0.000000019 0.001719919 13 8 0.001212243 -0.000000022 0.001093181 14 6 -0.000604696 0.000036357 -0.000936484 15 1 -0.000052879 0.000004609 -0.000093107 16 1 -0.000055871 0.000009325 -0.000083516 17 6 -0.000604699 -0.000036350 -0.000936485 18 1 -0.000055867 -0.000009324 -0.000083509 19 1 -0.000052884 -0.000004608 -0.000093114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719919 RMS 0.000434875 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 = 0.003991885 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 = 6.10661 # 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 -2.883326 0.729066 0.485737 2 6 0 -1.883891 1.416477 -0.099381 3 6 0 -0.766114 0.744237 -0.783737 4 6 0 -0.766112 -0.744230 -0.783742 5 6 0 -1.883887 -1.416477 -0.099389 6 6 0 -2.883324 -0.729073 0.485733 7 1 0 -3.714329 1.229207 0.981611 8 1 0 -1.865140 2.506630 -0.096853 9 1 0 -1.865132 -2.506631 -0.096867 10 1 0 -3.714325 -1.229220 0.981604 11 8 0 3.141341 0.000000 -0.156382 12 16 0 1.951211 0.000000 0.592465 13 8 0 1.507398 -0.000012 1.924269 14 6 0 0.200254 -1.473410 -1.368492 15 1 0 0.212254 -2.554146 -1.360114 16 1 0 1.027832 -1.055156 -1.925107 17 6 0 0.200251 1.473424 -1.368481 18 1 0 1.027830 1.055176 -1.925097 19 1 0 0.212247 2.554160 -1.360095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 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 O 6.102497 5.221361 4.026868 4.026865 5.221357 12 S 4.890366 4.146452 3.135550 3.135549 4.146450 13 O 4.677541 4.195527 3.613317 3.613313 4.195519 14 C 4.218712 3.782295 2.488727 1.344433 2.440800 15 H 4.875373 4.663595 3.488372 2.136633 2.697688 16 H 4.928769 4.233246 2.785458 2.148865 3.455705 17 C 3.674322 2.440800 1.344433 2.488727 3.782295 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 2.184336 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 O 6.102495 7.057350 5.599249 5.599242 7.057347 12 S 4.890365 5.810399 4.617672 4.617667 5.810397 13 O 4.677537 5.446652 4.662854 4.662841 5.446647 14 C 3.674322 5.305760 4.660863 2.636360 4.572364 15 H 4.039881 5.934264 5.614521 2.431785 4.759947 16 H 4.606041 6.012937 4.939445 3.717321 5.564828 17 C 4.218712 4.572364 2.636360 4.660863 5.305760 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 O 0.000000 12 S 1.406123 0.000000 13 O 2.645540 1.403807 0.000000 14 C 3.505730 3.013659 3.836900 0.000000 15 H 4.068438 3.655160 4.357542 1.080835 0.000000 16 H 2.951044 2.881692 4.020075 1.081499 1.797597 17 C 3.505734 3.013660 3.836907 2.946834 4.027597 18 H 2.951047 2.881691 4.020078 2.718168 3.743204 19 H 4.068445 3.655163 4.357552 4.027597 5.108306 16 17 18 19 16 H 0.000000 17 C 2.718168 0.000000 18 H 2.110332 1.081499 0.000000 19 H 3.743204 1.080835 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): 1.6656785 0.6299233 0.6210867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666368990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869201791E-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=1.21D-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 0.000113644 0.000011068 0.000245352 2 6 -0.000185793 -0.000011327 -0.000205048 3 6 -0.000393910 0.000005196 -0.000561850 4 6 -0.000393916 -0.000005189 -0.000561865 5 6 -0.000185799 0.000011329 -0.000205065 6 6 0.000113655 -0.000011068 0.000245371 7 1 0.000033238 -0.000002188 0.000045798 8 1 -0.000019013 -0.000001517 -0.000024684 9 1 -0.000019012 0.000001517 -0.000024684 10 1 0.000033240 0.000002188 0.000045804 11 8 0.000199248 -0.000000007 0.000417352 12 16 0.000886077 0.000000007 0.001614000 13 8 0.001153016 -0.000000017 0.001024315 14 6 -0.000565130 0.000030150 -0.000863946 15 1 -0.000049259 0.000003771 -0.000084670 16 1 -0.000052945 0.000007582 -0.000078774 17 6 -0.000565137 -0.000030141 -0.000863958 18 1 -0.000052952 -0.000007582 -0.000078785 19 1 -0.000049253 -0.000003771 -0.000084663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614000 RMS 0.000406168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35091 # 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 -2.881953 0.729078 0.489194 2 6 0 -1.886314 1.416503 -0.102326 3 6 0 -0.771559 0.744240 -0.791597 4 6 0 -0.771557 -0.744232 -0.791603 5 6 0 -1.886309 -1.416504 -0.102334 6 6 0 -2.881951 -0.729085 0.489190 7 1 0 -3.710102 1.229191 0.989840 8 1 0 -1.868177 2.506663 -0.100969 9 1 0 -1.868169 -2.506664 -0.100984 10 1 0 -3.710097 -1.229203 0.989834 11 8 0 3.143386 0.000000 -0.152126 12 16 0 1.955889 0.000000 0.600885 13 8 0 1.519539 -0.000012 1.935211 14 6 0 0.192379 -1.473061 -1.380615 15 1 0 0.204109 -2.553748 -1.374062 16 1 0 1.019117 -1.053715 -1.937605 17 6 0 0.192375 1.473075 -1.380604 18 1 0 1.019116 1.053735 -1.937596 19 1 0 0.204103 2.553763 -1.374043 --------------------------------------------------------------------- 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 O 6.103078 5.225595 4.036039 4.036037 5.225591 12 S 4.893745 4.154937 3.151487 3.151486 4.154935 13 O 4.689954 4.214013 3.638478 3.638475 4.214006 14 C 4.218663 3.782137 2.488481 1.344358 2.440931 15 H 4.875700 4.663698 3.488254 2.136710 2.698234 16 H 4.928088 4.232228 2.784330 2.148398 3.455624 17 C 3.674394 2.440931 1.344358 2.488481 3.782137 18 H 4.605763 3.455624 2.148398 2.784330 4.232228 19 H 4.040405 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 O 6.103076 7.055869 5.603726 5.603719 7.055866 12 S 4.893744 5.810821 4.625953 4.625948 5.810819 13 O 4.689951 5.454705 4.680392 4.680380 5.454700 14 C 3.674394 5.305711 4.660642 2.636597 4.572506 15 H 4.040405 5.934619 5.614526 2.432546 4.760612 16 H 4.605763 6.012246 4.938217 3.717615 5.564725 17 C 4.218663 4.572506 2.636597 4.660642 5.305711 18 H 4.928088 5.564725 3.717615 4.938217 6.012246 19 H 4.875700 4.760612 2.432546 5.614526 5.934619 11 12 13 14 15 11 O 0.000000 12 S 1.406121 0.000000 13 O 2.644590 1.403861 0.000000 14 C 3.519593 3.034175 3.863409 0.000000 15 H 4.080945 3.672980 4.382147 1.080771 0.000000 16 H 2.968294 2.903754 4.044678 1.081474 1.797754 17 C 3.519598 3.034176 3.863415 2.946135 4.026845 18 H 2.968297 2.903754 4.044681 2.716324 3.741088 19 H 4.080952 3.672982 4.382157 4.026845 5.107511 16 17 18 19 16 H 0.000000 17 C 2.716324 0.000000 18 H 2.107450 1.081474 0.000000 19 H 3.741089 1.080771 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): 1.6546258 0.6269329 0.6197650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621721768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689994201E-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 0.000102849 0.000010478 0.000217451 2 6 -0.000173397 -0.000011411 -0.000190297 3 6 -0.000368345 0.000005079 -0.000521862 4 6 -0.000368338 -0.000005075 -0.000521846 5 6 -0.000173391 0.000011415 -0.000190284 6 6 0.000102840 -0.000010480 0.000217431 7 1 0.000030757 -0.000002091 0.000040994 8 1 -0.000017594 -0.000001488 -0.000022537 9 1 -0.000017594 0.000001489 -0.000022538 10 1 0.000030755 0.000002091 0.000040988 11 8 0.000172220 -0.000000015 0.000373444 12 16 0.000835448 0.000000022 0.001521687 13 8 0.001097679 -0.000000022 0.000962030 14 6 -0.000530406 0.000025221 -0.000800352 15 1 -0.000046119 0.000003107 -0.000077459 16 1 -0.000050419 0.000006171 -0.000074519 17 6 -0.000530408 -0.000025215 -0.000800351 18 1 -0.000050412 -0.000006169 -0.000074510 19 1 -0.000046126 -0.000003106 -0.000077468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521687 RMS 0.000380727 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 = 0.004295115 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 = 6.59521 # 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 -2.880643 0.729088 0.492473 2 6 0 -1.888729 1.416524 -0.105246 3 6 0 -0.777003 0.744241 -0.799399 4 6 0 -0.777001 -0.744233 -0.799404 5 6 0 -1.888724 -1.416524 -0.105254 6 6 0 -2.880641 -0.729096 0.492468 7 1 0 -3.705977 1.229176 0.997761 8 1 0 -1.871175 2.506689 -0.104977 9 1 0 -1.871167 -2.506689 -0.104992 10 1 0 -3.705972 -1.229189 0.997754 11 8 0 3.145285 0.000000 -0.148073 12 16 0 1.960614 0.000000 0.609376 13 8 0 1.531888 -0.000012 1.946224 14 6 0 0.184474 -1.472759 -1.392641 15 1 0 0.195948 -2.553399 -1.387732 16 1 0 1.010261 -1.052431 -1.950256 17 6 0 0.184471 1.472773 -1.392630 18 1 0 1.010259 1.052451 -1.950247 19 1 0 0.195941 2.553413 -1.387714 --------------------------------------------------------------------- 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 O 6.103579 5.229691 4.045054 4.045052 5.229686 12 S 4.897245 4.163492 3.167505 3.167504 4.163489 13 O 4.702702 4.232697 3.663788 3.663784 4.232689 14 C 4.218617 3.781998 2.488265 1.344289 2.441040 15 H 4.875993 4.663790 3.488151 2.136783 2.698721 16 H 4.927461 4.231305 2.783310 2.147965 3.455534 17 C 3.674452 2.441040 1.344289 2.488265 3.781998 18 H 4.605493 3.455533 2.147964 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 O 6.103577 7.054331 5.608049 5.608042 7.054328 12 S 4.897243 5.811365 4.634263 4.634259 5.811363 13 O 4.702699 5.463123 4.698065 4.698052 5.463117 14 C 3.674452 5.305665 4.660448 2.636799 4.572624 15 H 4.040871 5.934936 5.614530 2.433222 4.761204 16 H 4.605493 6.011608 4.937111 3.717861 5.564608 17 C 4.218617 4.572624 2.636799 4.660448 5.305665 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 O 0.000000 12 S 1.406120 0.000000 13 O 2.643696 1.403913 0.000000 14 C 3.533322 3.054793 3.890055 0.000000 15 H 4.093310 3.690844 4.406788 1.080712 0.000000 16 H 2.985599 2.926174 4.069673 1.081450 1.797900 17 C 3.533327 3.054795 3.890061 2.945532 4.026191 18 H 2.985602 2.926174 4.069676 2.714688 3.739208 19 H 4.093318 3.690847 4.406799 4.026191 5.106812 16 17 18 19 16 H 0.000000 17 C 2.714688 0.000000 18 H 2.104882 1.081450 0.000000 19 H 3.739208 1.080712 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): 1.6437206 0.6239424 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586097753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394817371E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092234 0.000009827 0.000192219 2 6 -0.000161953 -0.000011294 -0.000176701 3 6 -0.000345093 0.000005055 -0.000485488 4 6 -0.000345096 -0.000005047 -0.000485498 5 6 -0.000161961 0.000011295 -0.000176721 6 6 0.000092244 -0.000009826 0.000192237 7 1 0.000028340 -0.000001985 0.000036655 8 1 -0.000016241 -0.000001432 -0.000020517 9 1 -0.000016241 0.000001432 -0.000020516 10 1 0.000028342 0.000001985 0.000036661 11 8 0.000147932 -0.000000006 0.000333982 12 16 0.000793251 0.000000011 0.001440338 13 8 0.001047083 -0.000000021 0.000905989 14 6 -0.000499844 0.000021335 -0.000744429 15 1 -0.000043384 0.000002580 -0.000071266 16 1 -0.000048189 0.000005025 -0.000070618 17 6 -0.000499850 -0.000021327 -0.000744440 18 1 -0.000048196 -0.000005026 -0.000070628 19 1 -0.000043377 -0.000002580 -0.000071258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440338 RMS 0.000358203 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 = 0.004380676 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 = 6.83951 # 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 -2.879408 0.729098 0.495564 2 6 0 -1.891135 1.416539 -0.108134 3 6 0 -0.782443 0.744241 -0.807131 4 6 0 -0.782441 -0.744233 -0.807137 5 6 0 -1.891131 -1.416539 -0.108142 6 6 0 -2.879406 -0.729105 0.495560 7 1 0 -3.701974 1.229162 1.005358 8 1 0 -1.874125 2.506708 -0.108861 9 1 0 -1.874117 -2.506708 -0.108876 10 1 0 -3.701970 -1.229175 1.005351 11 8 0 3.147035 0.000000 -0.144227 12 16 0 1.965398 0.000000 0.617939 13 8 0 1.544432 -0.000013 1.957300 14 6 0 0.176538 -1.472499 -1.404575 15 1 0 0.187766 -2.553092 -1.401154 16 1 0 1.001264 -1.051287 -1.963050 17 6 0 0.176535 1.472513 -1.404564 18 1 0 1.001262 1.051307 -1.963042 19 1 0 0.187759 2.553106 -1.401135 --------------------------------------------------------------------- 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 O 6.104010 5.233646 4.053904 4.053901 5.233642 12 S 4.900889 4.172124 3.183606 3.183605 4.172121 13 O 4.715786 4.251560 3.689220 3.689216 4.251552 14 C 4.218574 3.781875 2.488075 1.344226 2.441132 15 H 4.876255 4.663872 3.488061 2.136850 2.699155 16 H 4.926882 4.230467 2.782387 2.147561 3.455436 17 C 3.674499 2.441132 1.344226 2.488075 3.781875 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 O 6.104008 7.052753 5.612209 5.612201 7.052749 12 S 4.900887 5.812060 4.642603 4.642599 5.812058 13 O 4.715782 5.471914 4.715846 4.715833 5.471908 14 C 3.674499 5.305620 4.660277 2.636970 4.572721 15 H 4.041286 5.935218 5.614533 2.433822 4.761729 16 H 4.605232 6.011018 4.936112 3.718068 5.564482 17 C 4.218574 4.572721 2.636970 4.660277 5.305620 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 O 0.000000 12 S 1.406116 0.000000 13 O 2.642869 1.403959 0.000000 14 C 3.546912 3.075522 3.916830 0.000000 15 H 4.105535 3.708772 4.431475 1.080657 0.000000 16 H 3.002942 2.948943 4.095041 1.081428 1.798034 17 C 3.546917 3.075524 3.916837 2.945012 4.025622 18 H 3.002945 2.948943 4.095044 2.713236 3.737537 19 H 4.105543 3.708775 4.431486 4.025622 5.106198 16 17 18 19 16 H 0.000000 17 C 2.713236 0.000000 18 H 2.102594 1.081428 0.000000 19 H 3.737537 1.080657 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): 1.6329708 0.6209512 0.6170345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560267155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996783733E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 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 0.000082152 0.000009142 0.000169759 2 6 -0.000151582 -0.000011033 -0.000164458 3 6 -0.000324230 0.000005057 -0.000452886 4 6 -0.000324218 -0.000005055 -0.000452862 5 6 -0.000151566 0.000011037 -0.000164429 6 6 0.000082138 -0.000009144 0.000169730 7 1 0.000026069 -0.000001880 0.000032828 8 1 -0.000015002 -0.000001358 -0.000018695 9 1 -0.000015002 0.000001358 -0.000018696 10 1 0.000026065 0.000001879 0.000032818 11 8 0.000126365 -0.000000010 0.000299248 12 16 0.000757365 0.000000010 0.001368141 13 8 0.001001516 -0.000000014 0.000855650 14 6 -0.000472823 0.000018269 -0.000695121 15 1 -0.000040968 0.000002158 -0.000065886 16 1 -0.000046246 0.000004095 -0.000067072 17 6 -0.000472820 -0.000018263 -0.000695113 18 1 -0.000046235 -0.000004092 -0.000067056 19 1 -0.000040980 -0.000002156 -0.000065899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368141 RMS 0.000338271 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 = 0.004437554 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 = 7.08382 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878255 0.729106 0.498467 2 6 0 -1.893533 1.416550 -0.110987 3 6 0 -0.787875 0.744239 -0.814788 4 6 0 -0.787873 -0.744232 -0.814793 5 6 0 -1.893528 -1.416550 -0.110995 6 6 0 -2.878253 -0.729113 0.498463 7 1 0 -3.698106 1.229149 1.012627 8 1 0 -1.877023 2.506721 -0.112617 9 1 0 -1.877015 -2.506721 -0.112631 10 1 0 -3.698101 -1.229162 1.012620 11 8 0 3.148642 0.000000 -0.140584 12 16 0 1.970247 0.000000 0.626574 13 8 0 1.557165 -0.000013 1.968431 14 6 0 0.168572 -1.472275 -1.416420 15 1 0 0.179561 -2.552822 -1.414346 16 1 0 0.992131 -1.050267 -1.975974 17 6 0 0.168569 1.472290 -1.416409 18 1 0 0.992129 1.050287 -1.975965 19 1 0 0.179554 2.552836 -1.414328 --------------------------------------------------------------------- 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 O 6.104382 5.237463 4.062587 4.062584 5.237458 12 S 4.904690 4.180838 3.199789 3.199788 4.180835 13 O 4.729203 4.270591 3.714758 3.714754 4.270582 14 C 4.218534 3.781765 2.487909 1.344169 2.441208 15 H 4.876489 4.663945 3.487982 2.136912 2.699543 16 H 4.926349 4.229707 2.781551 2.147187 3.455335 17 C 3.674535 2.441208 1.344169 2.487909 3.781765 18 H 4.604981 3.455334 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 O 6.104380 7.051146 5.616204 5.616196 7.051143 12 S 4.904689 5.812923 4.650972 4.650968 5.812921 13 O 4.729199 5.481083 4.733722 4.733709 5.481077 14 C 3.674535 5.305578 4.660126 2.637114 4.572801 15 H 4.041655 5.935470 5.614536 2.434356 4.762196 16 H 4.604981 6.010474 4.935211 3.718239 5.564349 17 C 4.218534 4.572801 2.637114 4.660126 5.305578 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 O 0.000000 12 S 1.406110 0.000000 13 O 2.642110 1.404001 0.000000 14 C 3.560361 3.096361 3.943725 0.000000 15 H 4.117622 3.726769 4.456210 1.080604 0.000000 16 H 3.020308 2.972041 4.120756 1.081407 1.798157 17 C 3.560366 3.096363 3.943731 2.944565 4.025127 18 H 3.020310 2.972040 4.120759 2.711948 3.736051 19 H 4.117630 3.726772 4.456221 4.025127 5.105659 16 17 18 19 16 H 0.000000 17 C 2.711948 0.000000 18 H 2.100554 1.081407 0.000000 19 H 3.736051 1.080604 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): 1.6223839 0.6179588 0.6156230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545145524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507721842E-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= 55 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 0.000072808 0.000008472 0.000149956 2 6 -0.000142322 -0.000010702 -0.000153619 3 6 -0.000305635 0.000005099 -0.000423835 4 6 -0.000305640 -0.000005093 -0.000423851 5 6 -0.000142321 0.000010702 -0.000153630 6 6 0.000072816 -0.000008471 0.000149972 7 1 0.000023971 -0.000001771 0.000029455 8 1 -0.000013895 -0.000001279 -0.000017091 9 1 -0.000013894 0.000001279 -0.000017091 10 1 0.000023973 0.000001771 0.000029461 11 8 0.000107416 -0.000000015 0.000269196 12 16 0.000726207 0.000000023 0.001303635 13 8 0.000960913 -0.000000022 0.000810488 14 6 -0.000448839 0.000015857 -0.000651511 15 1 -0.000038844 0.000001817 -0.000061221 16 1 -0.000044509 0.000003336 -0.000063781 17 6 -0.000448848 -0.000015848 -0.000651526 18 1 -0.000044516 -0.000003337 -0.000063792 19 1 -0.000038838 -0.000001818 -0.000061214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303635 RMS 0.000320630 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 = 0.004476411 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 = 7.32812 # 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 -2.877188 0.729113 0.501187 2 6 0 -1.895922 1.416557 -0.113805 3 6 0 -0.793299 0.744236 -0.822366 4 6 0 -0.793297 -0.744229 -0.822371 5 6 0 -1.895918 -1.416558 -0.113814 6 6 0 -2.877185 -0.729121 0.501183 7 1 0 -3.694375 1.229137 1.019576 8 1 0 -1.879871 2.506729 -0.116247 9 1 0 -1.879863 -2.506730 -0.116262 10 1 0 -3.694371 -1.229150 1.019569 11 8 0 3.150111 0.000000 -0.137133 12 16 0 1.975161 0.000000 0.635274 13 8 0 1.570083 -0.000013 1.979608 14 6 0 0.160578 -1.472083 -1.428175 15 1 0 0.171337 -2.552585 -1.427323 16 1 0 0.982871 -1.049357 -1.989009 17 6 0 0.160575 1.472098 -1.428164 18 1 0 0.982869 1.049378 -1.989000 19 1 0 0.171330 2.552600 -1.427305 --------------------------------------------------------------------- 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 O 6.104702 5.241148 4.071107 4.071105 5.241143 12 S 4.908653 4.189635 3.216050 3.216048 4.189633 13 O 4.742950 4.289784 3.740393 3.740388 4.289775 14 C 4.218498 3.781667 2.487762 1.344116 2.441271 15 H 4.876699 4.664009 3.487912 2.136969 2.699890 16 H 4.925859 4.229016 2.780794 2.146840 3.455231 17 C 3.674564 2.441271 1.344116 2.487762 3.781667 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 O 6.104700 7.049521 5.620040 5.620032 7.049518 12 S 4.908652 5.813958 4.659372 4.659368 5.813957 13 O 4.742946 5.490628 4.751689 4.751676 5.490622 14 C 3.674564 5.305539 4.659993 2.637235 4.572866 15 H 4.041985 5.935694 5.614538 2.434831 4.762610 16 H 4.604741 6.009971 4.934398 3.718381 5.564213 17 C 4.218498 4.572866 2.637235 4.659993 5.305539 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 O 0.000000 12 S 1.406101 0.000000 13 O 2.641416 1.404037 0.000000 14 C 3.573671 3.117300 3.970727 0.000000 15 H 4.129573 3.744834 4.480992 1.080556 0.000000 16 H 3.037684 2.995439 4.146789 1.081387 1.798270 17 C 3.573676 3.117302 3.970734 2.944181 4.024698 18 H 3.037687 2.995439 4.146793 2.710803 3.734729 19 H 4.129582 3.744836 4.481003 4.024698 5.105185 16 17 18 19 16 H 0.000000 17 C 2.710803 0.000000 18 H 2.098735 1.081387 0.000000 19 H 3.734729 1.080556 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): 1.6119670 0.6149655 0.6141796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541757074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938160248E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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= 55 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 0.000064399 0.000007864 0.000132729 2 6 -0.000134250 -0.000010323 -0.000144260 3 6 -0.000289144 0.000005134 -0.000398130 4 6 -0.000289129 -0.000005131 -0.000398103 5 6 -0.000134240 0.000010326 -0.000144242 6 6 0.000064393 -0.000007865 0.000132715 7 1 0.000022083 -0.000001673 0.000026529 8 1 -0.000012917 -0.000001201 -0.000015696 9 1 -0.000012917 0.000001202 -0.000015695 10 1 0.000022080 0.000001673 0.000026523 11 8 0.000090884 -0.000000003 0.000243538 12 16 0.000698643 0.000000009 0.001245706 13 8 0.000924951 -0.000000020 0.000769929 14 6 -0.000427520 0.000013964 -0.000612912 15 1 -0.000036932 0.000001544 -0.000057110 16 1 -0.000042966 0.000002721 -0.000060755 17 6 -0.000427518 -0.000013960 -0.000612905 18 1 -0.000042959 -0.000002718 -0.000060744 19 1 -0.000036939 -0.000001543 -0.000057119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245706 RMS 0.000304998 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 = 0.004509128 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 = 7.57242 # 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 -2.876205 0.729120 0.503730 2 6 0 -1.898308 1.416561 -0.116595 3 6 0 -0.798716 0.744233 -0.829868 4 6 0 -0.798714 -0.744225 -0.829873 5 6 0 -1.898303 -1.416561 -0.116603 6 6 0 -2.876202 -0.729127 0.503726 7 1 0 -3.690782 1.229126 1.026218 8 1 0 -1.882673 2.506733 -0.119765 9 1 0 -1.882665 -2.506733 -0.119779 10 1 0 -3.690777 -1.229139 1.026211 11 8 0 3.151450 0.000000 -0.133859 12 16 0 1.980137 0.000000 0.644033 13 8 0 1.583183 -0.000013 1.990821 14 6 0 0.152560 -1.471918 -1.439838 15 1 0 0.163098 -2.552377 -1.440094 16 1 0 0.973496 -1.048544 -2.002136 17 6 0 0.152557 1.471933 -1.439827 18 1 0 0.973494 1.048565 -2.002127 19 1 0 0.163090 2.552391 -1.440077 --------------------------------------------------------------------- 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 O 6.104978 5.244711 4.079476 4.079473 5.244706 12 S 4.912775 4.198515 3.232382 3.232380 4.198513 13 O 4.757017 4.309137 3.766117 3.766112 4.309128 14 C 4.218465 3.781580 2.487632 1.344068 2.441322 15 H 4.876888 4.664066 3.487850 2.137023 2.700199 16 H 4.925409 4.228388 2.780107 2.146518 3.455126 17 C 3.674586 2.441322 1.344068 2.487632 3.781580 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 O 6.104976 7.047883 5.623727 5.623719 7.047880 12 S 4.912774 5.815164 4.667805 4.667800 5.815162 13 O 4.757013 5.500540 4.769750 4.769736 5.500534 14 C 3.674586 5.305502 4.659875 2.637336 4.572919 15 H 4.042279 5.935895 5.614539 2.435253 4.762979 16 H 4.604514 6.009509 4.933662 3.718499 5.564076 17 C 4.218465 4.572919 2.637335 4.659875 5.305502 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 O 0.000000 12 S 1.406090 0.000000 13 O 2.640782 1.404070 0.000000 14 C 3.586845 3.138327 3.997826 0.000000 15 H 4.141392 3.762957 4.505817 1.080510 0.000000 16 H 3.055059 3.019103 4.173110 1.081369 1.798374 17 C 3.586851 3.138329 3.997833 2.943851 4.024323 18 H 3.055062 3.019102 4.173113 2.709786 3.733551 19 H 4.141401 3.762960 4.505829 4.024323 5.104768 16 17 18 19 16 H 0.000000 17 C 2.709786 0.000000 18 H 2.097110 1.081369 0.000000 19 H 3.733551 1.080510 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): 1.6017261 0.6127040 0.6119719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551191425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297340312E-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= 55 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 0.000056891 0.000007292 0.000117743 2 6 -0.000127167 -0.000009940 -0.000136128 3 6 -0.000274577 0.000005169 -0.000375412 4 6 -0.000274595 -0.000005164 -0.000375446 5 6 -0.000127175 0.000009941 -0.000136150 6 6 0.000056905 -0.000007290 0.000117767 7 1 0.000020395 -0.000001579 0.000023989 8 1 -0.000012075 -0.000001131 -0.000014505 9 1 -0.000012075 0.000001131 -0.000014506 10 1 0.000020399 0.000001579 0.000023997 11 8 0.000076506 -0.000000016 0.000221783 12 16 0.000673926 0.000000012 0.001193494 13 8 0.000893084 -0.000000009 0.000733405 14 6 -0.000408413 0.000012472 -0.000578550 15 1 -0.000035239 0.000001322 -0.000053526 16 1 -0.000041560 0.000002220 -0.000057925 17 6 -0.000408428 -0.000012465 -0.000578573 18 1 -0.000041572 -0.000002222 -0.000057944 19 1 -0.000035229 -0.000001322 -0.000053514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193494 RMS 0.000291104 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 = 0.004542235 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 = 7.81672 # 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 -2.875304 0.729125 0.506108 2 6 0 -1.900691 1.416562 -0.119359 3 6 0 -0.804129 0.744227 -0.837298 4 6 0 -0.804126 -0.744220 -0.837303 5 6 0 -1.900686 -1.416562 -0.119367 6 6 0 -2.875301 -0.729132 0.506104 7 1 0 -3.687318 1.229116 1.032573 8 1 0 -1.885436 2.506734 -0.123182 9 1 0 -1.885428 -2.506734 -0.123197 10 1 0 -3.687314 -1.229129 1.032567 11 8 0 3.152665 -0.000001 -0.130744 12 16 0 1.985170 0.000001 0.652842 13 8 0 1.596460 -0.000013 2.002065 14 6 0 0.144522 -1.471776 -1.451410 15 1 0 0.154847 -2.552193 -1.452672 16 1 0 0.964017 -1.047817 -2.015333 17 6 0 0.144518 1.471790 -1.451399 18 1 0 0.964014 1.047838 -2.015325 19 1 0 0.154840 2.552207 -1.452654 --------------------------------------------------------------------- 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 3.499699 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 O 6.105213 5.248161 4.087703 4.087700 5.248156 12 S 4.917048 4.207476 3.248781 3.248780 4.207474 13 O 4.771394 4.328648 3.791926 3.791921 4.328640 14 C 4.218435 3.781501 2.487517 1.344024 2.441365 15 H 4.877057 4.664116 3.487794 2.137072 2.700477 16 H 4.924995 4.227817 2.779483 2.146219 3.455023 17 C 3.674604 2.441365 1.344024 2.487517 3.781501 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 O 6.105210 7.046234 5.627277 5.627269 7.046231 12 S 4.917047 5.816532 4.676272 4.676268 5.816530 13 O 4.771390 5.510807 4.787908 4.787894 5.510801 14 C 3.674604 5.305468 4.659770 2.637420 4.572962 15 H 4.042543 5.936074 5.614538 2.435629 4.763308 16 H 4.604299 6.009083 4.932996 3.718595 5.563941 17 C 4.218435 4.572962 2.637420 4.659770 5.305468 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 O 0.000000 12 S 1.406077 0.000000 13 O 2.640198 1.404100 0.000000 14 C 3.599890 3.159428 4.025008 0.000000 15 H 4.153082 3.781132 4.530681 1.080467 0.000000 16 H 3.072422 3.042998 4.199686 1.081352 1.798469 17 C 3.599896 3.159430 4.025016 2.943566 4.023996 18 H 3.072427 3.042998 4.199690 2.708878 3.732499 19 H 4.153091 3.781135 4.530693 4.023996 5.104400 16 17 18 19 16 H 0.000000 17 C 2.708878 0.000000 18 H 2.095655 1.081352 0.000000 19 H 3.732499 1.080467 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): 1.5916656 0.6111964 0.6089787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574535057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593252169E-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= 55 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 0.000050338 0.000006803 0.000104811 2 6 -0.000121054 -0.000009567 -0.000129163 3 6 -0.000261702 0.000005191 -0.000355390 4 6 -0.000261682 -0.000005187 -0.000355355 5 6 -0.000121045 0.000009570 -0.000129138 6 6 0.000050326 -0.000006805 0.000104786 7 1 0.000018910 -0.000001496 0.000021803 8 1 -0.000011348 -0.000001067 -0.000013499 9 1 -0.000011347 0.000001067 -0.000013496 10 1 0.000018907 0.000001497 0.000021796 11 8 0.000063975 -0.000000003 0.000203444 12 16 0.000651451 0.000000015 0.001146208 13 8 0.000864767 -0.000000023 0.000700341 14 6 -0.000391266 0.000011296 -0.000547924 15 1 -0.000033690 0.000001145 -0.000050331 16 1 -0.000040295 0.000001818 -0.000055327 17 6 -0.000391262 -0.000011294 -0.000547913 18 1 -0.000040283 -0.000001815 -0.000055307 19 1 -0.000033702 -0.000001144 -0.000050345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 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 = 0.004590037 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 = 8.06102 # 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 -2.874481 0.729130 0.508332 2 6 0 -1.903077 1.416561 -0.122104 3 6 0 -0.809538 0.744221 -0.844659 4 6 0 -0.809536 -0.744213 -0.844664 5 6 0 -1.903071 -1.416561 -0.122112 6 6 0 -2.874478 -0.729137 0.508328 7 1 0 -3.683977 1.229106 1.038663 8 1 0 -1.888167 2.506731 -0.126515 9 1 0 -1.888158 -2.506731 -0.126529 10 1 0 -3.683973 -1.229119 1.038656 11 8 0 3.153766 -0.000001 -0.127770 12 16 0 1.990254 0.000001 0.661696 13 8 0 1.609913 -0.000014 2.013329 14 6 0 0.136468 -1.471652 -1.462889 15 1 0 0.146591 -2.552029 -1.465063 16 1 0 0.954445 -1.047163 -2.028582 17 6 0 0.136464 1.471667 -1.462878 18 1 0 0.954444 1.047184 -2.028572 19 1 0 0.146583 2.552044 -1.465046 --------------------------------------------------------------------- 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 O 6.105409 5.251508 4.095800 4.095797 5.251503 12 S 4.921462 4.216516 3.265242 3.265240 4.216513 13 O 4.786068 4.348316 3.817817 3.817812 4.348307 14 C 4.218407 3.781430 2.487414 1.343983 2.441400 15 H 4.877209 4.664159 3.487743 2.137117 2.700726 16 H 4.924614 4.227295 2.778915 2.145942 3.454921 17 C 3.674618 2.441400 1.343983 2.487414 3.781430 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 O 6.105407 7.044573 5.630702 5.630693 7.044570 12 S 4.921461 5.818050 4.684776 4.684771 5.818048 13 O 4.786064 5.521411 4.806170 4.806155 5.521405 14 C 3.674618 5.305436 4.659675 2.637491 4.572998 15 H 4.042779 5.936235 5.614536 2.435966 4.763603 16 H 4.604097 6.008690 4.932390 3.718674 5.563810 17 C 4.218407 4.572998 2.637490 4.659675 5.305436 18 H 4.924614 5.563810 3.718674 4.932390 6.008690 19 H 4.877209 4.763603 2.435966 5.614535 5.936235 11 12 13 14 15 11 O 0.000000 12 S 1.406065 0.000000 13 O 2.639657 1.404127 0.000000 14 C 3.612809 3.180588 4.052265 0.000000 15 H 4.164650 3.799349 4.555580 1.080427 0.000000 16 H 3.089765 3.067091 4.226489 1.081336 1.798556 17 C 3.612815 3.180590 4.052273 2.943319 4.023709 18 H 3.089768 3.067090 4.226492 2.708066 3.731556 19 H 4.164660 3.799352 4.555593 4.023709 5.104073 16 17 18 19 16 H 0.000000 17 C 2.708066 0.000000 18 H 2.094348 1.081336 0.000000 19 H 3.731556 1.080427 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): 1.5817886 0.6096573 0.6059872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612848359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832697304E-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= 55 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 0.000044622 0.000006366 0.000093583 2 6 -0.000115714 -0.000009215 -0.000123136 3 6 -0.000250251 0.000005190 -0.000337563 4 6 -0.000250271 -0.000005186 -0.000337596 5 6 -0.000115718 0.000009216 -0.000123160 6 6 0.000044637 -0.000006363 0.000093611 7 1 0.000017602 -0.000001420 0.000019892 8 1 -0.000010724 -0.000001013 -0.000012640 9 1 -0.000010724 0.000001013 -0.000012643 10 1 0.000017606 0.000001420 0.000019901 11 8 0.000053014 -0.000000018 0.000187985 12 16 0.000630752 0.000000016 0.001103151 13 8 0.000839407 -0.000000010 0.000670211 14 6 -0.000375700 0.000010372 -0.000520400 15 1 -0.000032308 0.000001000 -0.000047517 16 1 -0.000039102 0.000001486 -0.000052862 17 6 -0.000375715 -0.000010365 -0.000520426 18 1 -0.000039116 -0.000001488 -0.000052884 19 1 -0.000032297 -0.000001000 -0.000047505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103151 RMS 0.000267550 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 = 0.004653601 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 = 8.30533 # 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 -2.873729 0.729134 0.510414 2 6 0 -1.905466 1.416558 -0.124836 3 6 0 -0.814946 0.744214 -0.851959 4 6 0 -0.814944 -0.744206 -0.851963 5 6 0 -1.905461 -1.416558 -0.124845 6 6 0 -2.873726 -0.729141 0.510410 7 1 0 -3.680748 1.229098 1.044509 8 1 0 -1.890873 2.506727 -0.129777 9 1 0 -1.890865 -2.506726 -0.129792 10 1 0 -3.680743 -1.229111 1.044502 11 8 0 3.154759 -0.000001 -0.124919 12 16 0 1.995383 0.000001 0.670586 13 8 0 1.623535 -0.000014 2.024609 14 6 0 0.128401 -1.471544 -1.474275 15 1 0 0.138333 -2.551883 -1.477278 16 1 0 0.944795 -1.046574 -2.041861 17 6 0 0.128397 1.471558 -1.474265 18 1 0 0.944792 1.046595 -2.041854 19 1 0 0.138326 2.551898 -1.477260 --------------------------------------------------------------------- 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 O 6.105568 5.254761 4.103779 4.103776 5.254756 12 S 4.926006 4.225630 3.281759 3.281758 4.225628 13 O 4.801024 4.368139 3.843788 3.843783 4.368130 14 C 4.218383 3.781366 2.487321 1.343946 2.441430 15 H 4.877346 4.664197 3.487696 2.137159 2.700950 16 H 4.924264 4.226818 2.778395 2.145685 3.454823 17 C 3.674629 2.441430 1.343946 2.487320 3.781366 18 H 4.603907 3.454823 2.145685 2.778395 4.226818 19 H 4.042993 2.700951 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 O 6.105565 7.042897 5.634014 5.634005 7.042894 12 S 4.926005 5.819704 4.693318 4.693315 5.819702 13 O 4.801019 5.532335 4.824541 4.824527 5.532328 14 C 3.674629 5.305407 4.659589 2.637550 4.573028 15 H 4.042993 5.936380 5.614532 2.436267 4.763869 16 H 4.603907 6.008328 4.931838 3.718739 5.563683 17 C 4.218383 4.573028 2.637550 4.659589 5.305407 18 H 4.924264 5.563683 3.718739 4.931838 6.008328 19 H 4.877347 4.763869 2.436268 5.614532 5.936380 11 12 13 14 15 11 O 0.000000 12 S 1.406052 0.000000 13 O 2.639151 1.404154 0.000000 14 C 3.625609 3.201795 4.079585 0.000000 15 H 4.176099 3.817599 4.580510 1.080389 0.000000 16 H 3.107076 3.091346 4.253487 1.081320 1.798636 17 C 3.625616 3.201797 4.079593 2.943102 4.023455 18 H 3.107081 3.091347 4.253492 2.707335 3.730706 19 H 4.176109 3.817602 4.580523 4.023455 5.103781 16 17 18 19 16 H 0.000000 17 C 2.707335 0.000000 18 H 2.093169 1.081320 0.000000 19 H 3.730706 1.080389 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): 1.5720971 0.6080875 0.6029982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667145301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021373940E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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= 55 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 0.000039716 0.000006004 0.000083879 2 6 -0.000111057 -0.000008890 -0.000117944 3 6 -0.000240038 0.000005181 -0.000321716 4 6 -0.000240015 -0.000005178 -0.000321678 5 6 -0.000111050 0.000008893 -0.000117918 6 6 0.000039704 -0.000006006 0.000083854 7 1 0.000016463 -0.000001356 0.000018242 8 1 -0.000010187 -0.000000965 -0.000011919 9 1 -0.000010186 0.000000965 -0.000011916 10 1 0.000016460 0.000001357 0.000018235 11 8 0.000043337 -0.000000005 0.000174899 12 16 0.000611447 0.000000018 0.001063682 13 8 0.000816451 -0.000000022 0.000642519 14 6 -0.000361497 0.000009634 -0.000495550 15 1 -0.000031017 0.000000885 -0.000044974 16 1 -0.000038010 0.000001224 -0.000050594 17 6 -0.000361493 -0.000009633 -0.000495539 18 1 -0.000037998 -0.000001221 -0.000050573 19 1 -0.000031029 -0.000000885 -0.000044989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063682 RMS 0.000257441 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 = 0.004738474 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54963 # 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 -2.873043 0.729138 0.512365 2 6 0 -1.907862 1.416553 -0.127561 3 6 0 -0.820356 0.744206 -0.859201 4 6 0 -0.820353 -0.744198 -0.859205 5 6 0 -1.907857 -1.416553 -0.127569 6 6 0 -2.873040 -0.729145 0.512361 7 1 0 -3.677619 1.229089 1.050133 8 1 0 -1.893561 2.506720 -0.132984 9 1 0 -1.893552 -2.506720 -0.132998 10 1 0 -3.677615 -1.229102 1.050126 11 8 0 3.155649 -0.000001 -0.122177 12 16 0 2.000551 0.000001 0.679508 13 8 0 1.637325 -0.000014 2.035896 14 6 0 0.120325 -1.471448 -1.485569 15 1 0 0.130078 -2.551751 -1.489324 16 1 0 0.935076 -1.046039 -2.055157 17 6 0 0.120321 1.471463 -1.485559 18 1 0 0.935075 1.046060 -2.055148 19 1 0 0.130071 2.551766 -1.489308 --------------------------------------------------------------------- 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 O 6.105687 5.257927 4.111650 4.111646 5.257922 12 S 4.930668 4.234816 3.298329 3.298328 4.234814 13 O 4.816246 4.388116 3.869837 3.869832 4.388106 14 C 4.218361 3.781306 2.487235 1.343912 2.441454 15 H 4.877472 4.664229 3.487652 2.137199 2.701154 16 H 4.923941 4.226379 2.777918 2.145447 3.454728 17 C 3.674639 2.441454 1.343912 2.487235 3.781306 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 2.458191 4.305690 2.492984 0.000000 11 O 6.105684 7.041202 5.637223 5.637214 7.041199 12 S 4.930667 5.821481 4.701903 4.701898 5.821479 13 O 4.816241 5.543560 4.843027 4.843011 5.543553 14 C 3.674639 5.305381 4.659510 2.637600 4.573054 15 H 4.043187 5.936511 5.614526 2.436540 4.764109 16 H 4.603729 6.007994 4.931332 3.718793 5.563561 17 C 4.218361 4.573054 2.637600 4.659510 5.305381 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 O 0.000000 12 S 1.406041 0.000000 13 O 2.638671 1.404180 0.000000 14 C 3.638295 3.223037 4.106960 0.000000 15 H 4.187434 3.835875 4.605467 1.080354 0.000000 16 H 3.124348 3.115738 4.280658 1.081306 1.798710 17 C 3.638301 3.223039 4.106969 2.942910 4.023227 18 H 3.124352 3.115738 4.280662 2.706674 3.729936 19 H 4.187444 3.835878 4.605482 4.023227 5.103518 16 17 18 19 16 H 0.000000 17 C 2.706674 0.000000 18 H 2.092099 1.081306 0.000000 19 H 3.729936 1.080354 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): 1.5625920 0.6064878 0.6000132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738408728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163958021E-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= 56 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 0.000035461 0.000005681 0.000075369 2 6 -0.000106915 -0.000008597 -0.000113366 3 6 -0.000230785 0.000005152 -0.000307367 4 6 -0.000230804 -0.000005148 -0.000307399 5 6 -0.000106917 0.000008598 -0.000113386 6 6 0.000035473 -0.000005678 0.000075393 7 1 0.000015462 -0.000001297 0.000016781 8 1 -0.000009718 -0.000000924 -0.000011298 9 1 -0.000009719 0.000000924 -0.000011301 10 1 0.000015465 0.000001296 0.000016787 11 8 0.000034691 -0.000000017 0.000163736 12 16 0.000593199 0.000000018 0.001027181 13 8 0.000795396 -0.000000012 0.000616829 14 6 -0.000348345 0.000009051 -0.000472843 15 1 -0.000029843 0.000000792 -0.000042700 16 1 -0.000036948 0.000001006 -0.000048420 17 6 -0.000348359 -0.000009045 -0.000472868 18 1 -0.000036961 -0.000001009 -0.000048442 19 1 -0.000029832 -0.000000792 -0.000042687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027181 RMS 0.000248177 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 = 0.004843364 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79393 # 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 -2.872416 0.729141 0.514197 2 6 0 -1.910267 1.416546 -0.130283 3 6 0 -0.825767 0.744197 -0.866391 4 6 0 -0.825765 -0.744189 -0.866396 5 6 0 -1.910262 -1.416546 -0.130292 6 6 0 -2.872413 -0.729148 0.514192 7 1 0 -3.674581 1.229081 1.055553 8 1 0 -1.896236 2.506712 -0.136147 9 1 0 -1.896227 -2.506711 -0.136162 10 1 0 -3.674577 -1.229094 1.055546 11 8 0 3.156440 -0.000001 -0.119529 12 16 0 2.005752 0.000001 0.688456 13 8 0 1.651277 -0.000015 2.047186 14 6 0 0.112244 -1.471362 -1.496772 15 1 0 0.121830 -2.551631 -1.501212 16 1 0 0.925302 -1.045551 -2.068450 17 6 0 0.112239 1.471377 -1.496762 18 1 0 0.925298 1.045572 -2.068444 19 1 0 0.121823 2.551646 -1.501195 --------------------------------------------------------------------- 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 O 6.105764 5.261011 4.119418 4.119415 5.261006 12 S 4.935436 4.244071 3.314947 3.314946 4.244069 13 O 4.831720 4.408244 3.895963 3.895958 4.408235 14 C 4.218340 3.781250 2.487156 1.343880 2.441476 15 H 4.877586 4.664257 3.487610 2.137235 2.701340 16 H 4.923642 4.225975 2.777479 2.145224 3.454637 17 C 3.674648 2.441476 1.343880 2.487156 3.781250 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 O 6.105762 7.039483 5.640338 5.640329 7.039479 12 S 4.935435 5.823365 4.710528 4.710525 5.823364 13 O 4.831716 5.555068 4.861632 4.861617 5.555061 14 C 3.674648 5.305356 4.659437 2.637644 4.573077 15 H 4.043364 5.936630 5.614519 2.436788 4.764328 16 H 4.603563 6.007685 4.930866 3.718838 5.563446 17 C 4.218340 4.573077 2.637644 4.659437 5.305356 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 O 0.000000 12 S 1.406031 0.000000 13 O 2.638213 1.404208 0.000000 14 C 3.650867 3.244303 4.134383 0.000000 15 H 4.198657 3.854171 4.630452 1.080321 0.000000 16 H 3.141568 3.140236 4.307975 1.081293 1.798778 17 C 3.650874 3.244305 4.134392 2.942738 4.023022 18 H 3.141573 3.140238 4.307981 2.706071 3.729234 19 H 4.198668 3.854174 4.630466 4.023022 5.103277 16 17 18 19 16 H 0.000000 17 C 2.706071 0.000000 18 H 2.091123 1.081293 0.000000 19 H 3.729234 1.080321 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): 1.5532732 0.6048593 0.5970332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827550119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264221210E-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= 56 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031829 0.000005419 0.000067919 2 6 -0.000103220 -0.000008327 -0.000109338 3 6 -0.000222333 0.000005126 -0.000294347 4 6 -0.000222310 -0.000005123 -0.000294309 5 6 -0.000103216 0.000008329 -0.000109317 6 6 0.000031819 -0.000005420 0.000067897 7 1 0.000014586 -0.000001246 0.000015497 8 1 -0.000009314 -0.000000889 -0.000010772 9 1 -0.000009312 0.000000890 -0.000010767 10 1 0.000014582 0.000001246 0.000015491 11 8 0.000026848 -0.000000006 0.000154104 12 16 0.000575715 0.000000019 0.000993093 13 8 0.000775807 -0.000000022 0.000592728 14 6 -0.000336074 0.000008583 -0.000451950 15 1 -0.000028725 0.000000719 -0.000040606 16 1 -0.000035944 0.000000833 -0.000046393 17 6 -0.000336068 -0.000008582 -0.000451937 18 1 -0.000035932 -0.000000830 -0.000046373 19 1 -0.000028737 -0.000000718 -0.000040620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993093 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 = 0.004971779 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03824 # 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 -2.871843 0.729143 0.515917 2 6 0 -1.912682 1.416539 -0.133008 3 6 0 -0.831182 0.744188 -0.873534 4 6 0 -0.831180 -0.744180 -0.873538 5 6 0 -1.912677 -1.416539 -0.133015 6 6 0 -2.871840 -0.729150 0.515913 7 1 0 -3.671624 1.229074 1.060788 8 1 0 -1.898904 2.506702 -0.139280 9 1 0 -1.898895 -2.506702 -0.139293 10 1 0 -3.671620 -1.229087 1.060782 11 8 0 3.157133 -0.000001 -0.116965 12 16 0 2.010980 0.000001 0.697428 13 8 0 1.665390 -0.000015 2.058474 14 6 0 0.104160 -1.471283 -1.507885 15 1 0 0.113592 -2.551520 -1.512948 16 1 0 0.915479 -1.045102 -2.081730 17 6 0 0.104155 1.471299 -1.507875 18 1 0 0.915477 1.045123 -2.081722 19 1 0 0.113584 2.551536 -1.512932 --------------------------------------------------------------------- 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 O 6.105796 5.264017 4.127091 4.127087 5.264011 12 S 4.940299 4.253390 3.331610 3.331608 4.253388 13 O 4.847436 4.428523 3.922165 3.922160 4.428513 14 C 4.218322 3.781198 2.487082 1.343851 2.441494 15 H 4.877691 4.664281 3.487570 2.137269 2.701511 16 H 4.923365 4.225600 2.777071 2.145017 3.454551 17 C 3.674656 2.441494 1.343851 2.487082 3.781198 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 O 6.105793 7.037731 5.643366 5.643356 7.037727 12 S 4.940298 5.825345 4.719197 4.719193 5.825343 13 O 4.847431 5.566844 4.880363 4.880347 5.566837 14 C 3.674656 5.305333 4.659369 2.637682 4.573097 15 H 4.043528 5.936740 5.614510 2.437015 4.764530 16 H 4.603408 6.007397 4.930434 3.718876 5.563336 17 C 4.218322 4.573097 2.637682 4.659369 5.305333 18 H 4.923365 5.563336 3.718876 4.930434 6.007397 19 H 4.877691 4.764530 2.437015 5.614510 5.936739 11 12 13 14 15 11 O 0.000000 12 S 1.406024 0.000000 13 O 2.637770 1.404237 0.000000 14 C 3.663329 3.265585 4.161849 0.000000 15 H 4.209770 3.872481 4.655461 1.080290 0.000000 16 H 3.158726 3.164819 4.335420 1.081281 1.798842 17 C 3.663336 3.265587 4.161858 2.942582 4.022833 18 H 3.158730 3.164819 4.335424 2.705518 3.728588 19 H 4.209782 3.872484 4.655476 4.022833 5.103056 16 17 18 19 16 H 0.000000 17 C 2.705518 0.000000 18 H 2.090225 1.081281 0.000000 19 H 3.728588 1.080290 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441403 0.6032031 0.5940595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935435448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325132547E-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= 56 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 0.000028657 0.000005181 0.000061264 2 6 -0.000099839 -0.000008082 -0.000105682 3 6 -0.000214452 0.000005072 -0.000282260 4 6 -0.000214471 -0.000005069 -0.000282292 5 6 -0.000099840 0.000008083 -0.000105700 6 6 0.000028668 -0.000005178 0.000061287 7 1 0.000013804 -0.000001202 0.000014338 8 1 -0.000008948 -0.000000859 -0.000010302 9 1 -0.000008949 0.000000859 -0.000010306 10 1 0.000013807 0.000001202 0.000014344 11 8 0.000019599 -0.000000016 0.000145653 12 16 0.000558771 0.000000020 0.000960922 13 8 0.000757283 -0.000000013 0.000569857 14 6 -0.000324408 0.000008197 -0.000432422 15 1 -0.000027691 0.000000659 -0.000038701 16 1 -0.000034938 0.000000688 -0.000044421 17 6 -0.000324423 -0.000008191 -0.000432448 18 1 -0.000034951 -0.000000691 -0.000044441 19 1 -0.000027681 -0.000000659 -0.000038690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960922 RMS 0.000231514 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 = 0.005120597 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28254 # 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 -2.871318 0.729145 0.517535 2 6 0 -1.915108 1.416531 -0.135737 3 6 0 -0.836602 0.744178 -0.880633 4 6 0 -0.836599 -0.744169 -0.880638 5 6 0 -1.915103 -1.416531 -0.135746 6 6 0 -2.871315 -0.729152 0.517531 7 1 0 -3.668739 1.229067 1.065853 8 1 0 -1.901569 2.506692 -0.142388 9 1 0 -1.901561 -2.506692 -0.142404 10 1 0 -3.668735 -1.229080 1.065846 11 8 0 3.157730 -0.000002 -0.114476 12 16 0 2.016231 0.000002 0.706420 13 8 0 1.679661 -0.000015 2.069757 14 6 0 0.096077 -1.471211 -1.518908 15 1 0 0.105366 -2.551417 -1.524542 16 1 0 0.905622 -1.044687 -2.094979 17 6 0 0.096072 1.471226 -1.518899 18 1 0 0.905619 1.044708 -2.094973 19 1 0 0.105358 2.551433 -1.524525 --------------------------------------------------------------------- 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 O 6.105777 5.266944 4.134669 4.134665 5.266939 12 S 4.945246 4.262770 3.348312 3.348311 4.262769 13 O 4.863381 4.448951 3.948443 3.948437 4.448942 14 C 4.218305 3.781148 2.487013 1.343824 2.441511 15 H 4.877788 4.664301 3.487530 2.137301 2.701670 16 H 4.923107 4.225250 2.776692 2.144824 3.454469 17 C 3.674664 2.441511 1.343824 2.487013 3.781148 18 H 4.603262 3.454469 2.144824 2.776691 4.225250 19 H 4.043679 2.701670 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 O 6.105774 7.035941 5.646309 5.646299 7.035937 12 S 4.945246 5.827408 4.727910 4.727907 5.827406 13 O 4.863376 5.578875 4.899222 4.899207 5.578868 14 C 3.674664 5.305312 4.659304 2.637716 4.573116 15 H 4.043679 5.936840 5.614500 2.437224 4.764716 16 H 4.603262 6.007129 4.930033 3.718909 5.563232 17 C 4.218305 4.573116 2.637716 4.659304 5.305312 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 O 0.000000 12 S 1.406019 0.000000 13 O 2.637339 1.404267 0.000000 14 C 3.675677 3.286874 4.189352 0.000000 15 H 4.220774 3.890801 4.680495 1.080261 0.000000 16 H 3.175807 3.189461 4.362969 1.081269 1.798901 17 C 3.675685 3.286876 4.189362 2.942437 4.022658 18 H 3.175814 3.189463 4.362976 2.705006 3.727991 19 H 4.220786 3.890804 4.680510 4.022658 5.102850 16 17 18 19 16 H 0.000000 17 C 2.705006 0.000000 18 H 2.089395 1.081269 0.000000 19 H 3.727991 1.080261 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351926 0.6015203 0.5910931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062878313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348965515E-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=6.42D-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= 56 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 0.000025914 0.000004989 0.000055326 2 6 -0.000096713 -0.000007858 -0.000102365 3 6 -0.000207048 0.000005019 -0.000271003 4 6 -0.000207026 -0.000005017 -0.000270966 5 6 -0.000096709 0.000007861 -0.000102344 6 6 0.000025905 -0.000004990 0.000055307 7 1 0.000013108 -0.000001162 0.000013295 8 1 -0.000008621 -0.000000832 -0.000009897 9 1 -0.000008619 0.000000833 -0.000009892 10 1 0.000013106 0.000001162 0.000013290 11 8 0.000012783 -0.000000006 0.000138092 12 16 0.000542151 0.000000020 0.000930212 13 8 0.000739500 -0.000000023 0.000547918 14 6 -0.000313230 0.000007878 -0.000414033 15 1 -0.000026677 0.000000612 -0.000036902 16 1 -0.000033962 0.000000573 -0.000042561 17 6 -0.000313224 -0.000007879 -0.000414020 18 1 -0.000033950 -0.000000569 -0.000042542 19 1 -0.000026689 -0.000000611 -0.000036914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223833 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 = 0.005292833 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52685 # 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 -2.870837 0.729147 0.519056 2 6 0 -1.917547 1.416522 -0.138477 3 6 0 -0.842025 0.744167 -0.887692 4 6 0 -0.842023 -0.744159 -0.887696 5 6 0 -1.917541 -1.416522 -0.138484 6 6 0 -2.870834 -0.729154 0.519052 7 1 0 -3.665919 1.229060 1.070758 8 1 0 -1.904236 2.506681 -0.145486 9 1 0 -1.904227 -2.506681 -0.145499 10 1 0 -3.665915 -1.229073 1.070751 11 8 0 3.158227 -0.000002 -0.112056 12 16 0 2.021500 0.000002 0.715431 13 8 0 1.694090 -0.000016 2.081030 14 6 0 0.087998 -1.471143 -1.529843 15 1 0 0.097156 -2.551320 -1.535997 16 1 0 0.895737 -1.044300 -2.108189 17 6 0 0.087994 1.471158 -1.529833 18 1 0 0.895734 1.044321 -2.108181 19 1 0 0.097148 2.551336 -1.535982 --------------------------------------------------------------------- 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 O 6.105700 5.269793 4.142151 4.142148 5.269787 12 S 4.950271 4.272210 3.365050 3.365049 4.272208 13 O 4.879549 4.469532 3.974796 3.974790 4.469521 14 C 4.218290 3.781101 2.486946 1.343800 2.441527 15 H 4.877878 4.664318 3.487492 2.137331 2.701817 16 H 4.922866 4.224923 2.776336 2.144643 3.454391 17 C 3.674672 2.441527 1.343800 2.486946 3.781101 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 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305648 2.493009 0.000000 11 O 6.105698 7.034104 5.649169 5.649159 7.034100 12 S 4.950269 5.829544 4.736668 4.736664 5.829542 13 O 4.879544 5.591152 4.918217 4.918199 5.591145 14 C 3.674672 5.305292 4.659241 2.637747 4.573134 15 H 4.043821 5.936934 5.614488 2.437419 4.764890 16 H 4.603126 6.006877 4.929657 3.718939 5.563135 17 C 4.218290 4.573134 2.637747 4.659241 5.305292 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 O 0.000000 12 S 1.406016 0.000000 13 O 2.636916 1.404301 0.000000 14 C 3.687910 3.308164 4.216889 0.000000 15 H 4.231665 3.909127 4.705554 1.080234 0.000000 16 H 3.192800 3.214146 4.390610 1.081259 1.798957 17 C 3.687918 3.308165 4.216899 2.942301 4.022494 18 H 3.192804 3.214146 4.390615 2.704528 3.727433 19 H 4.231678 3.909130 4.705571 4.022494 5.102656 16 17 18 19 16 H 0.000000 17 C 2.704528 0.000000 18 H 2.088621 1.081259 0.000000 19 H 3.727433 1.080234 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): 1.5264292 0.5998120 0.5881353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210652177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337401942E-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= 56 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 0.000023478 0.000004843 0.000049886 2 6 -0.000093755 -0.000007657 -0.000099225 3 6 -0.000199912 0.000004964 -0.000260257 4 6 -0.000199932 -0.000004960 -0.000260289 5 6 -0.000093755 0.000007658 -0.000099241 6 6 0.000023487 -0.000004840 0.000049905 7 1 0.000012468 -0.000001127 0.000012324 8 1 -0.000008320 -0.000000809 -0.000009525 9 1 -0.000008321 0.000000809 -0.000009529 10 1 0.000012470 0.000001127 0.000012328 11 8 0.000006253 -0.000000017 0.000131190 12 16 0.000525687 0.000000022 0.000900576 13 8 0.000722188 -0.000000014 0.000526641 14 6 -0.000302337 0.000007606 -0.000396430 15 1 -0.000025711 0.000000574 -0.000035222 16 1 -0.000032960 0.000000474 -0.000040723 17 6 -0.000302353 -0.000007600 -0.000396457 18 1 -0.000032972 -0.000000478 -0.000040742 19 1 -0.000025700 -0.000000574 -0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 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 = 0.005492554 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77115 # 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 -2.870397 0.729148 0.520486 2 6 0 -1.919998 1.416513 -0.141228 3 6 0 -0.847453 0.744156 -0.894712 4 6 0 -0.847450 -0.744147 -0.894717 5 6 0 -1.919994 -1.416513 -0.141236 6 6 0 -2.870395 -0.729155 0.520482 7 1 0 -3.663159 1.229053 1.075514 8 1 0 -1.906907 2.506670 -0.148575 9 1 0 -1.906898 -2.506669 -0.148590 10 1 0 -3.663155 -1.229066 1.075507 11 8 0 3.158622 -0.000002 -0.109701 12 16 0 2.026783 0.000002 0.724459 13 8 0 1.708679 -0.000016 2.092293 14 6 0 0.079928 -1.471078 -1.540688 15 1 0 0.088964 -2.551228 -1.547321 16 1 0 0.885835 -1.043936 -2.121344 17 6 0 0.079923 1.471094 -1.540679 18 1 0 0.885832 1.043958 -2.121338 19 1 0 0.088956 2.551243 -1.547305 --------------------------------------------------------------------- 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 O 6.105560 5.272560 4.149536 4.149532 5.272555 12 S 4.955364 4.281705 3.381821 3.381820 4.281703 13 O 4.895936 4.490264 4.001225 4.001220 4.490254 14 C 4.218276 3.781055 2.486881 1.343777 2.441542 15 H 4.877962 4.664332 3.487453 2.137359 2.701956 16 H 4.922639 4.224615 2.776002 2.144473 3.454318 17 C 3.674680 2.441542 1.343777 2.486881 3.781055 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 O 6.105558 7.032213 5.651946 5.651937 7.032208 12 S 4.955363 5.831745 4.745470 4.745467 5.831743 13 O 4.895932 5.603668 4.937350 4.937334 5.603661 14 C 3.674680 5.305273 4.659181 2.637776 4.573151 15 H 4.043954 5.937021 5.614474 2.437602 4.765054 16 H 4.602998 6.006641 4.929303 3.718966 5.563042 17 C 4.218276 4.573151 2.637776 4.659181 5.305273 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 O 0.000000 12 S 1.406017 0.000000 13 O 2.636497 1.404336 0.000000 14 C 3.700020 3.329446 4.244456 0.000000 15 H 4.242440 3.927454 4.730639 1.080208 0.000000 16 H 3.209682 3.238852 4.418323 1.081249 1.799009 17 C 3.700028 3.329448 4.244467 2.942172 4.022337 18 H 3.209690 3.238854 4.418331 2.704079 3.726909 19 H 4.242453 3.927457 4.730656 4.022337 5.102471 16 17 18 19 16 H 0.000000 17 C 2.704079 0.000000 18 H 2.087894 1.081249 0.000000 19 H 3.726909 1.080208 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178492 0.5980791 0.5851871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379491257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291631622E-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=6.44D-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= 56 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 0.000021304 0.000004676 0.000044915 2 6 -0.000090924 -0.000007459 -0.000096290 3 6 -0.000193008 0.000004897 -0.000249970 4 6 -0.000192989 -0.000004896 -0.000249937 5 6 -0.000090919 0.000007461 -0.000096269 6 6 0.000021295 -0.000004677 0.000044897 7 1 0.000011881 -0.000001094 0.000011429 8 1 -0.000008039 -0.000000788 -0.000009190 9 1 -0.000008036 0.000000788 -0.000009184 10 1 0.000011879 0.000001094 0.000011426 11 8 -0.000000138 -0.000000007 0.000124773 12 16 0.000509283 0.000000023 0.000871711 13 8 0.000705119 -0.000000023 0.000505764 14 6 -0.000291634 0.000007369 -0.000379478 15 1 -0.000024754 0.000000542 -0.000033606 16 1 -0.000031967 0.000000394 -0.000038964 17 6 -0.000291629 -0.000007370 -0.000379465 18 1 -0.000031957 -0.000000389 -0.000038947 19 1 -0.000024766 -0.000000541 -0.000033618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871711 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718161 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01546 # 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 -2.869996 0.729150 0.521828 2 6 0 -1.922464 1.416504 -0.143995 3 6 0 -0.852884 0.744144 -0.901696 4 6 0 -0.852881 -0.744135 -0.901700 5 6 0 -1.922459 -1.416503 -0.144002 6 6 0 -2.869993 -0.729157 0.521824 7 1 0 -3.660456 1.229047 1.080127 8 1 0 -1.909586 2.506658 -0.151666 9 1 0 -1.909576 -2.506658 -0.151679 10 1 0 -3.660451 -1.229060 1.080120 11 8 0 3.158909 -0.000002 -0.107412 12 16 0 2.032075 0.000002 0.733505 13 8 0 1.723428 -0.000017 2.103544 14 6 0 0.071867 -1.471016 -1.551442 15 1 0 0.080794 -2.551139 -1.558517 16 1 0 0.875924 -1.043593 -2.134436 17 6 0 0.071863 1.471031 -1.551433 18 1 0 0.875922 1.043615 -2.134428 19 1 0 0.080785 2.551155 -1.558502 --------------------------------------------------------------------- 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 O 6.105350 5.275242 4.156816 4.156812 5.275235 12 S 4.960521 4.291254 3.398620 3.398619 4.291252 13 O 4.912541 4.511152 4.027732 4.027726 4.511141 14 C 4.218262 3.781010 2.486819 1.343756 2.441556 15 H 4.878042 4.664344 3.487414 2.137386 2.702087 16 H 4.922426 4.224324 2.775685 2.144314 3.454249 17 C 3.674688 2.441556 1.343756 2.486819 3.781010 18 H 4.602878 3.454249 2.144314 2.775685 4.224324 19 H 4.044080 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 O 6.105347 7.030259 5.654639 5.654628 7.030255 12 S 4.960520 5.834004 4.754318 4.754315 5.834003 13 O 4.912535 5.616421 4.956630 4.956612 5.616414 14 C 3.674688 5.305255 4.659122 2.637804 4.573168 15 H 4.044080 5.937103 5.614459 2.437774 4.765209 16 H 4.602878 6.006417 4.928968 3.718991 5.562955 17 C 4.218262 4.573168 2.637804 4.659122 5.305255 18 H 4.922426 5.562955 3.718991 4.928968 6.006417 19 H 4.878042 4.765209 2.437774 5.614459 5.937103 11 12 13 14 15 11 O 0.000000 12 S 1.406021 0.000000 13 O 2.636082 1.404375 0.000000 14 C 3.711998 3.350715 4.272051 0.000000 15 H 4.253092 3.945781 4.755750 1.080184 0.000000 16 H 3.226441 3.263566 4.446098 1.081240 1.799058 17 C 3.712006 3.350717 4.272061 2.942047 4.022187 18 H 3.226447 3.263565 4.446104 2.703653 3.726413 19 H 4.253106 3.945783 4.755768 4.022187 5.102294 16 17 18 19 16 H 0.000000 17 C 2.703653 0.000000 18 H 2.087207 1.081240 0.000000 19 H 3.726413 1.080184 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): 1.5094521 0.5963224 0.5822494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570134905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212445176E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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= 56 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 0.000019301 0.000004537 0.000040250 2 6 -0.000088165 -0.000007270 -0.000093412 3 6 -0.000186180 0.000004811 -0.000239904 4 6 -0.000186194 -0.000004807 -0.000239929 5 6 -0.000088167 0.000007271 -0.000093430 6 6 0.000019310 -0.000004535 0.000040269 7 1 0.000011323 -0.000001065 0.000010577 8 1 -0.000007767 -0.000000768 -0.000008868 9 1 -0.000007770 0.000000767 -0.000008874 10 1 0.000011325 0.000001065 0.000010580 11 8 -0.000006410 -0.000000016 0.000118660 12 16 0.000492788 0.000000023 0.000843298 13 8 0.000688104 -0.000000015 0.000485193 14 6 -0.000280987 0.000007148 -0.000362922 15 1 -0.000023824 0.000000515 -0.000032067 16 1 -0.000030930 0.000000320 -0.000037200 17 6 -0.000281003 -0.000007142 -0.000362947 18 1 -0.000030941 -0.000000324 -0.000037217 19 1 -0.000023814 -0.000000515 -0.000032058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843298 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 = 0.005962888 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25976 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869632 0.729151 0.523084 2 6 0 -1.924944 1.416494 -0.146778 3 6 0 -0.858317 0.744132 -0.908643 4 6 0 -0.858314 -0.744123 -0.908647 5 6 0 -1.924939 -1.416494 -0.146786 6 6 0 -2.869630 -0.729157 0.523079 7 1 0 -3.657807 1.229040 1.084601 8 1 0 -1.912273 2.506646 -0.154760 9 1 0 -1.912264 -2.506646 -0.154775 10 1 0 -3.657802 -1.229053 1.084594 11 8 0 3.159080 -0.000003 -0.105187 12 16 0 2.037374 0.000002 0.742568 13 8 0 1.738343 -0.000017 2.114780 14 6 0 0.063822 -1.470955 -1.562105 15 1 0 0.072648 -2.551053 -1.569588 16 1 0 0.866016 -1.043267 -2.147451 17 6 0 0.063817 1.470971 -1.562096 18 1 0 0.866012 1.043288 -2.147445 19 1 0 0.072640 2.551069 -1.569573 --------------------------------------------------------------------- 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 O 6.105061 5.277831 4.163983 4.163979 5.277825 12 S 4.965737 4.300855 3.415443 3.415442 4.300854 13 O 4.929363 4.532199 4.054317 4.054311 4.532188 14 C 4.218250 3.780966 2.486757 1.343736 2.441570 15 H 4.878117 4.664354 3.487376 2.137412 2.702211 16 H 4.922224 4.224047 2.775385 2.144163 3.454184 17 C 3.674697 2.441570 1.343736 2.486757 3.780966 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 O 6.105058 7.028235 5.657241 5.657230 7.028231 12 S 4.965736 5.836318 4.763211 4.763209 5.836317 13 O 4.929358 5.629413 4.976060 4.976043 5.629405 14 C 3.674697 5.305238 4.659064 2.637831 4.573185 15 H 4.044201 5.937181 5.614443 2.437938 4.765357 16 H 4.602765 6.006206 4.928649 3.719015 5.562873 17 C 4.218250 4.573185 2.637831 4.659064 5.305238 18 H 4.922223 5.562873 3.719016 4.928649 6.006206 19 H 4.878117 4.765357 2.437939 5.614443 5.937181 11 12 13 14 15 11 O 0.000000 12 S 1.406028 0.000000 13 O 2.635668 1.404416 0.000000 14 C 3.723833 3.371964 4.299670 0.000000 15 H 4.263612 3.964101 4.780888 1.080161 0.000000 16 H 3.243051 3.288267 4.473917 1.081232 1.799105 17 C 3.723842 3.371966 4.299682 2.941925 4.022041 18 H 3.243060 3.288269 4.473926 2.703248 3.725941 19 H 4.263626 3.964104 4.780906 4.022041 5.102123 16 17 18 19 16 H 0.000000 17 C 2.703248 0.000000 18 H 2.086555 1.081232 0.000000 19 H 3.725941 1.080160 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 0.5945429 0.5793232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783283290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100319667E-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= 56 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 0.000017449 0.000004426 0.000035882 2 6 -0.000085455 -0.000007094 -0.000090624 3 6 -0.000179419 0.000004741 -0.000230078 4 6 -0.000179405 -0.000004740 -0.000230050 5 6 -0.000085450 0.000007096 -0.000090602 6 6 0.000017441 -0.000004426 0.000035864 7 1 0.000010794 -0.000001036 0.000009772 8 1 -0.000007514 -0.000000748 -0.000008572 9 1 -0.000007510 0.000000748 -0.000008565 10 1 0.000010793 0.000001036 0.000009770 11 8 -0.000012676 -0.000000013 0.000112742 12 16 0.000476185 0.000000035 0.000815170 13 8 0.000671004 -0.000000029 0.000464738 14 6 -0.000270356 0.000006937 -0.000346691 15 1 -0.000022874 0.000000494 -0.000030549 16 1 -0.000029889 0.000000264 -0.000035491 17 6 -0.000270351 -0.000006939 -0.000346679 18 1 -0.000029880 -0.000000258 -0.000035476 19 1 -0.000022886 -0.000000494 -0.000030558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815170 RMS 0.000195095 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 = 0.006243121 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50406 # 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 -2.869306 0.729151 0.524253 2 6 0 -1.927440 1.416484 -0.149581 3 6 0 -0.863750 0.744119 -0.915553 4 6 0 -0.863747 -0.744111 -0.915557 5 6 0 -1.927435 -1.416484 -0.149589 6 6 0 -2.869303 -0.729158 0.524250 7 1 0 -3.655213 1.229034 1.088936 8 1 0 -1.914974 2.506634 -0.157866 9 1 0 -1.914963 -2.506634 -0.157879 10 1 0 -3.655208 -1.229047 1.088930 11 8 0 3.159128 -0.000003 -0.103031 12 16 0 2.042677 0.000003 0.751650 13 8 0 1.753429 -0.000018 2.126001 14 6 0 0.055796 -1.470895 -1.572673 15 1 0 0.064531 -2.550970 -1.580534 16 1 0 0.856117 -1.042955 -2.160380 17 6 0 0.055791 1.470911 -1.572664 18 1 0 0.856114 1.042977 -2.160373 19 1 0 0.064521 2.550986 -1.580519 --------------------------------------------------------------------- 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 2.832968 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 O 6.104685 5.280321 4.171027 4.171022 5.280313 12 S 4.971011 4.310507 3.432287 3.432286 4.310505 13 O 4.946410 4.553411 4.080983 4.080976 4.553399 14 C 4.218238 3.780923 2.486697 1.343718 2.441585 15 H 4.878189 4.664362 3.487337 2.137437 2.702330 16 H 4.922032 4.223783 2.775098 2.144021 3.454123 17 C 3.674706 2.441585 1.343718 2.486697 3.780923 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 O 6.104681 7.026134 5.659748 5.659736 7.026130 12 S 4.971010 5.838684 4.772150 4.772147 5.838683 13 O 4.946404 5.642648 4.995651 4.995632 5.642640 14 C 3.674706 5.305221 4.659008 2.637857 4.573202 15 H 4.044316 5.937255 5.614426 2.438096 4.765498 16 H 4.602658 6.006004 4.928345 3.719039 5.562796 17 C 4.218238 4.573202 2.637857 4.659008 5.305221 18 H 4.922032 5.562796 3.719039 4.928345 6.006004 19 H 4.878189 4.765498 2.438095 5.614426 5.937255 11 12 13 14 15 11 O 0.000000 12 S 1.406037 0.000000 13 O 2.635256 1.404460 0.000000 14 C 3.735511 3.393187 4.327313 0.000000 15 H 4.273989 3.982412 4.806053 1.080139 0.000000 16 H 3.259493 3.312945 4.501772 1.081224 1.799150 17 C 3.735521 3.393188 4.327324 2.941806 4.021898 18 H 3.259500 3.312944 4.501779 2.702860 3.725489 19 H 4.274004 3.982415 4.806072 4.021898 5.101956 16 17 18 19 16 H 0.000000 17 C 2.702860 0.000000 18 H 2.085931 1.081224 0.000000 19 H 3.725489 1.080139 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932053 0.5927411 0.5764093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019655700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955496336E-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= 56 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 0.000015667 0.000004314 0.000031695 2 6 -0.000082759 -0.000006916 -0.000087827 3 6 -0.000172618 0.000004644 -0.000220284 4 6 -0.000172630 -0.000004639 -0.000220308 5 6 -0.000082760 0.000006917 -0.000087844 6 6 0.000015677 -0.000004313 0.000031714 7 1 0.000010274 -0.000001009 0.000008991 8 1 -0.000007258 -0.000000731 -0.000008275 9 1 -0.000007261 0.000000730 -0.000008281 10 1 0.000010275 0.000001009 0.000008993 11 8 -0.000018972 -0.000000024 0.000106945 12 16 0.000459429 0.000000037 0.000787154 13 8 0.000653717 -0.000000021 0.000444297 14 6 -0.000259638 0.000006729 -0.000330619 15 1 -0.000021949 0.000000473 -0.000029084 16 1 -0.000028794 0.000000206 -0.000033764 17 6 -0.000259654 -0.000006723 -0.000330644 18 1 -0.000028804 -0.000000213 -0.000033779 19 1 -0.000021939 -0.000000474 -0.000029079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 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 = 0.006553377 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74837 # 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 -2.869018 0.729152 0.525337 2 6 0 -1.929952 1.416475 -0.152405 3 6 0 -0.869182 0.744107 -0.922425 4 6 0 -0.869179 -0.744098 -0.922430 5 6 0 -1.929947 -1.416474 -0.152413 6 6 0 -2.869015 -0.729159 0.525333 7 1 0 -3.652675 1.229028 1.093135 8 1 0 -1.917686 2.506622 -0.160982 9 1 0 -1.917677 -2.506621 -0.160997 10 1 0 -3.652670 -1.229041 1.093128 11 8 0 3.159043 -0.000004 -0.100947 12 16 0 2.047982 0.000003 0.760749 13 8 0 1.768693 -0.000018 2.137207 14 6 0 0.047794 -1.470837 -1.583143 15 1 0 0.056445 -2.550889 -1.591356 16 1 0 0.846240 -1.042656 -2.173209 17 6 0 0.047789 1.470852 -1.583135 18 1 0 0.846235 1.042678 -2.173204 19 1 0 0.056435 2.550905 -1.591342 --------------------------------------------------------------------- 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 O 6.104213 5.282701 4.177933 4.177928 5.282694 12 S 4.976341 4.320208 3.449146 3.449146 4.320207 13 O 4.963686 4.574794 4.107731 4.107724 4.574783 14 C 4.218226 3.780881 2.486638 1.343701 2.441599 15 H 4.878257 4.664368 3.487298 2.137460 2.702444 16 H 4.921849 4.223531 2.774825 2.143886 3.454066 17 C 3.674716 2.441599 1.343701 2.486638 3.780881 18 H 4.602557 3.454066 2.143886 2.774824 4.223531 19 H 4.044427 2.702445 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 O 6.104210 7.023948 5.662151 5.662139 7.023943 12 S 4.976340 5.841101 4.781135 4.781134 5.841101 13 O 4.963680 5.656135 5.015407 5.015389 5.656127 14 C 3.674716 5.305205 4.658952 2.637883 4.573219 15 H 4.044427 5.937325 5.614408 2.438246 4.765634 16 H 4.602557 6.005812 4.928054 3.719063 5.562723 17 C 4.218226 4.573219 2.637883 4.658952 5.305205 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 O 0.000000 12 S 1.406050 0.000000 13 O 2.634844 1.404506 0.000000 14 C 3.747015 3.414375 4.354975 0.000000 15 H 4.284209 4.000709 4.831244 1.080118 0.000000 16 H 3.275737 3.337579 4.529647 1.081218 1.799193 17 C 3.747026 3.414376 4.354988 2.941689 4.021759 18 H 3.275746 3.337581 4.529656 2.702487 3.725055 19 H 4.284225 4.000711 4.831264 4.021759 5.101793 16 17 18 19 16 H 0.000000 17 C 2.702487 0.000000 18 H 2.085334 1.081218 0.000000 19 H 3.725055 1.080118 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853559 0.5909175 0.5735086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279980864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778049836E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000013952 0.000004207 0.000027715 2 6 -0.000080071 -0.000006740 -0.000085070 3 6 -0.000165797 0.000004554 -0.000210596 4 6 -0.000165782 -0.000004556 -0.000210565 5 6 -0.000080067 0.000006741 -0.000085049 6 6 0.000013943 -0.000004206 0.000027699 7 1 0.000009762 -0.000000982 0.000008240 8 1 -0.000007013 -0.000000711 -0.000007994 9 1 -0.000007009 0.000000711 -0.000007986 10 1 0.000009761 0.000000981 0.000008240 11 8 -0.000025333 -0.000000015 0.000101224 12 16 0.000442520 0.000000040 0.000759138 13 8 0.000636171 -0.000000032 0.000423789 14 6 -0.000248832 0.000006516 -0.000314696 15 1 -0.000020997 0.000000456 -0.000027627 16 1 -0.000027691 0.000000166 -0.000032079 17 6 -0.000248828 -0.000006519 -0.000314684 18 1 -0.000027682 -0.000000159 -0.000032065 19 1 -0.000021008 -0.000000455 -0.000027633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759138 RMS 0.000181073 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 = 0.006905445 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99267 # 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 -2.868771 0.729152 0.526332 2 6 0 -1.932482 1.416465 -0.155252 3 6 0 -0.874610 0.744094 -0.929259 4 6 0 -0.874607 -0.744085 -0.929263 5 6 0 -1.932476 -1.416465 -0.155259 6 6 0 -2.868768 -0.729159 0.526328 7 1 0 -3.650197 1.229022 1.097191 8 1 0 -1.920416 2.506610 -0.164117 9 1 0 -1.920405 -2.506609 -0.164129 10 1 0 -3.650192 -1.229035 1.097185 11 8 0 3.158811 -0.000004 -0.098941 12 16 0 2.053286 0.000004 0.769869 13 8 0 1.784142 -0.000019 2.148395 14 6 0 0.039821 -1.470779 -1.593512 15 1 0 0.048395 -2.550809 -1.602053 16 1 0 0.836391 -1.042368 -2.185930 17 6 0 0.039816 1.470795 -1.593503 18 1 0 0.836388 1.042390 -2.185923 19 1 0 0.048385 2.550825 -1.602039 --------------------------------------------------------------------- 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 O 6.103637 5.284962 4.184686 4.184681 5.284954 12 S 4.981728 4.329960 3.466017 3.466017 4.329958 13 O 4.981202 4.596358 4.134564 4.134557 4.596345 14 C 4.218215 3.780839 2.486579 1.343685 2.441614 15 H 4.878322 4.664373 3.487259 2.137483 2.702555 16 H 4.921674 4.223289 2.774562 2.143759 3.454012 17 C 3.674726 2.441613 1.343685 2.486579 3.780839 18 H 4.602461 3.454012 2.143759 2.774562 4.223289 19 H 4.044534 2.702554 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 O 6.103633 7.021669 5.664442 5.664429 7.021664 12 S 4.981727 5.843573 4.790168 4.790165 5.843572 13 O 4.981196 5.669886 5.035340 5.035319 5.669877 14 C 3.674726 5.305190 4.658897 2.637909 4.573236 15 H 4.044534 5.937392 5.614389 2.438391 4.765766 16 H 4.602461 6.005628 4.927774 3.719087 5.562654 17 C 4.218215 4.573236 2.637909 4.658897 5.305190 18 H 4.921674 5.562654 3.719086 4.927774 6.005628 19 H 4.878322 4.765765 2.438391 5.614389 5.937392 11 12 13 14 15 11 O 0.000000 12 S 1.406064 0.000000 13 O 2.634433 1.404555 0.000000 14 C 3.758327 3.435522 4.382654 0.000000 15 H 4.294257 4.018986 4.856461 1.080098 0.000000 16 H 3.291759 3.362159 4.557532 1.081212 1.799234 17 C 3.758337 3.435522 4.382667 2.941573 4.021622 18 H 3.291767 3.362159 4.557540 2.702127 3.724637 19 H 4.294273 4.018988 4.856482 4.021622 5.101634 16 17 18 19 16 H 0.000000 17 C 2.702127 0.000000 18 H 2.084758 1.081212 0.000000 19 H 3.724637 1.080098 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): 1.4776902 0.5890728 0.5706218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565014644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567949081E-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= 56 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 0.000012231 0.000004087 0.000023844 2 6 -0.000077362 -0.000006553 -0.000082250 3 6 -0.000158880 0.000004444 -0.000200858 4 6 -0.000158890 -0.000004437 -0.000200882 5 6 -0.000077362 0.000006555 -0.000082265 6 6 0.000012240 -0.000004086 0.000023862 7 1 0.000009248 -0.000000953 0.000007506 8 1 -0.000006763 -0.000000692 -0.000007703 9 1 -0.000006766 0.000000692 -0.000007711 10 1 0.000009249 0.000000954 0.000007505 11 8 -0.000031776 -0.000000026 0.000095551 12 16 0.000425488 0.000000042 0.000731056 13 8 0.000618318 -0.000000023 0.000403159 14 6 -0.000237884 0.000006298 -0.000298815 15 1 -0.000020059 0.000000439 -0.000026199 16 1 -0.000026537 0.000000117 -0.000030375 17 6 -0.000237900 -0.000006292 -0.000298840 18 1 -0.000026547 -0.000000125 -0.000030390 19 1 -0.000020048 -0.000000439 -0.000026195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731056 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 = 0.007302320 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23698 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868567 0.729152 0.527236 2 6 0 -1.935029 1.416455 -0.158122 3 6 0 -0.880032 0.744080 -0.936050 4 6 0 -0.880029 -0.744072 -0.936054 5 6 0 -1.935024 -1.416455 -0.158130 6 6 0 -2.868565 -0.729159 0.527232 7 1 0 -3.647784 1.229015 1.101103 8 1 0 -1.923160 2.506598 -0.167267 9 1 0 -1.923151 -2.506597 -0.167282 10 1 0 -3.647780 -1.229028 1.101096 11 8 0 3.158421 -0.000005 -0.097022 12 16 0 2.058587 0.000005 0.779009 13 8 0 1.799786 -0.000020 2.159566 14 6 0 0.031883 -1.470722 -1.603772 15 1 0 0.040386 -2.550731 -1.612621 16 1 0 0.826585 -1.042091 -2.198525 17 6 0 0.031877 1.470737 -1.603765 18 1 0 0.826580 1.042113 -2.198521 19 1 0 0.040377 2.550747 -1.612608 --------------------------------------------------------------------- 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 O 6.102947 5.287091 4.191269 4.191263 5.287084 12 S 4.987173 4.339760 3.482895 3.482894 4.339760 13 O 4.998972 4.618108 4.161484 4.161476 4.618096 14 C 4.218205 3.780798 2.486521 1.343670 2.441628 15 H 4.878385 4.664376 3.487220 2.137505 2.702661 16 H 4.921507 4.223057 2.774309 2.143637 3.453961 17 C 3.674736 2.441628 1.343670 2.486521 3.780798 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 O 6.102944 7.019290 5.666610 5.666597 7.019285 12 S 4.987173 5.846100 4.799246 4.799246 5.846100 13 O 4.998966 5.683916 5.055454 5.055434 5.683907 14 C 3.674736 5.305174 4.658842 2.637935 4.573253 15 H 4.044638 5.937456 5.614369 2.438531 4.765892 16 H 4.602370 6.005452 4.927505 3.719110 5.562588 17 C 4.218205 4.573253 2.637935 4.658842 5.305175 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 O 0.000000 12 S 1.406082 0.000000 13 O 2.634024 1.404606 0.000000 14 C 3.769423 3.456618 4.410347 0.000000 15 H 4.304113 4.037237 4.881702 1.080080 0.000000 16 H 3.307525 3.386665 4.585411 1.081207 1.799274 17 C 3.769435 3.456620 4.410362 2.941459 4.021488 18 H 3.307536 3.386667 4.585422 2.701779 3.724233 19 H 4.304131 4.037238 4.881724 4.021488 5.101479 16 17 18 19 16 H 0.000000 17 C 2.701779 0.000000 18 H 2.084204 1.081207 0.000000 19 H 3.724233 1.080080 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702096 0.5872073 0.5677497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875553462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325109898E-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= 56 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 0.000010523 0.000003973 0.000020130 2 6 -0.000074644 -0.000006362 -0.000079443 3 6 -0.000151903 0.000004332 -0.000191157 4 6 -0.000151892 -0.000004335 -0.000191131 5 6 -0.000074643 0.000006363 -0.000079426 6 6 0.000010515 -0.000003972 0.000020115 7 1 0.000008730 -0.000000926 0.000006791 8 1 -0.000006518 -0.000000673 -0.000007428 9 1 -0.000006515 0.000000673 -0.000007419 10 1 0.000008731 0.000000926 0.000006793 11 8 -0.000038292 -0.000000017 0.000089927 12 16 0.000408346 0.000000045 0.000702861 13 8 0.000600148 -0.000000034 0.000382385 14 6 -0.000226828 0.000006068 -0.000283028 15 1 -0.000019094 0.000000421 -0.000024775 16 1 -0.000025371 0.000000086 -0.000028704 17 6 -0.000226825 -0.000006072 -0.000283019 18 1 -0.000025363 -0.000000078 -0.000028691 19 1 -0.000019106 -0.000000421 -0.000024780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702861 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 = 0.007754202 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48128 # 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 -2.868412 0.729152 0.528045 2 6 0 -1.937597 1.416446 -0.161018 3 6 0 -0.885444 0.744067 -0.942796 4 6 0 -0.885441 -0.744058 -0.942800 5 6 0 -1.937591 -1.416445 -0.161025 6 6 0 -2.868409 -0.729159 0.528041 7 1 0 -3.645445 1.229009 1.104861 8 1 0 -1.925925 2.506586 -0.170439 9 1 0 -1.925914 -2.506585 -0.170452 10 1 0 -3.645440 -1.229022 1.104855 11 8 0 3.157859 -0.000005 -0.095198 12 16 0 2.063885 0.000005 0.788171 13 8 0 1.815636 -0.000021 2.170719 14 6 0 0.023985 -1.470665 -1.613919 15 1 0 0.032425 -2.550655 -1.623056 16 1 0 0.816829 -1.041823 -2.210987 17 6 0 0.023979 1.470681 -1.613911 18 1 0 0.816825 1.041845 -2.210980 19 1 0 0.032414 2.550671 -1.623043 --------------------------------------------------------------------- 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 O 6.102134 5.289077 4.197661 4.197656 5.289068 12 S 4.992682 4.349612 3.499773 3.499773 4.349611 13 O 5.017009 4.640058 4.188493 4.188485 4.640044 14 C 4.218194 3.780758 2.486464 1.343656 2.441643 15 H 4.878445 4.664379 3.487181 2.137526 2.702763 16 H 4.921346 4.222833 2.774066 2.143522 3.453913 17 C 3.674747 2.441643 1.343656 2.486464 3.780758 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 O 6.102130 7.016805 5.668643 5.668629 7.016800 12 S 4.992682 5.848691 4.808374 4.808373 5.848691 13 O 5.017003 5.698243 5.075764 5.075741 5.698233 14 C 3.674747 5.305160 4.658788 2.637960 4.573270 15 H 4.044738 5.937518 5.614349 2.438667 4.766015 16 H 4.602283 6.005282 4.927245 3.719133 5.562526 17 C 4.218194 4.573270 2.637960 4.658788 5.305160 18 H 4.921346 5.562526 3.719133 4.927245 6.005282 19 H 4.878445 4.766015 2.438667 5.614349 5.937518 11 12 13 14 15 11 O 0.000000 12 S 1.406101 0.000000 13 O 2.633617 1.404659 0.000000 14 C 3.780281 3.477657 4.438050 0.000000 15 H 4.313757 4.055455 4.906965 1.080062 0.000000 16 H 3.323006 3.411085 4.613275 1.081202 1.799313 17 C 3.780292 3.477657 4.438065 2.941346 4.021355 18 H 3.323014 3.411084 4.613285 2.701442 3.723842 19 H 4.313776 4.055456 4.906988 4.021355 5.101326 16 17 18 19 16 H 0.000000 17 C 2.701442 0.000000 18 H 2.083668 1.081202 0.000000 19 H 3.723842 1.080062 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): 1.4629159 0.5853211 0.5648930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212462293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049436599E-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= 56 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 0.000008773 0.000003853 0.000016501 2 6 -0.000071906 -0.000006164 -0.000076568 3 6 -0.000144835 0.000004215 -0.000181403 4 6 -0.000144843 -0.000004207 -0.000181425 5 6 -0.000071904 0.000006165 -0.000076580 6 6 0.000008779 -0.000003853 0.000016515 7 1 0.000008206 -0.000000895 0.000006096 8 1 -0.000006268 -0.000000652 -0.000007135 9 1 -0.000006271 0.000000652 -0.000007143 10 1 0.000008205 0.000000895 0.000006094 11 8 -0.000044879 -0.000000026 0.000084362 12 16 0.000391168 0.000000046 0.000674562 13 8 0.000581652 -0.000000026 0.000361448 14 6 -0.000215628 0.000005832 -0.000267253 15 1 -0.000018144 0.000000405 -0.000023372 16 1 -0.000024160 0.000000043 -0.000027019 17 6 -0.000215643 -0.000005826 -0.000267277 18 1 -0.000024170 -0.000000052 -0.000027033 19 1 -0.000018133 -0.000000405 -0.000023370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674562 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 = 0.008271571 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 = 11.72558 # 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 -2.868310 0.729152 0.528753 2 6 0 -1.940185 1.416436 -0.163940 3 6 0 -0.890843 0.744054 -0.949493 4 6 0 -0.890840 -0.744045 -0.949497 5 6 0 -1.940180 -1.416436 -0.163949 6 6 0 -2.868308 -0.729159 0.528749 7 1 0 -3.643186 1.229003 1.108459 8 1 0 -1.928708 2.506574 -0.173631 9 1 0 -1.928699 -2.506573 -0.173646 10 1 0 -3.643181 -1.229016 1.108452 11 8 0 3.157107 -0.000006 -0.093478 12 16 0 2.069177 0.000006 0.797356 13 8 0 1.831705 -0.000021 2.181850 14 6 0 0.016135 -1.470610 -1.623943 15 1 0 0.024516 -2.550581 -1.633352 16 1 0 0.807139 -1.041565 -2.223295 17 6 0 0.016128 1.470626 -1.623936 18 1 0 0.807133 1.041587 -2.223292 19 1 0 0.024506 2.550597 -1.633340 --------------------------------------------------------------------- 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 O 6.101188 5.290904 4.203842 4.203836 5.290896 12 S 4.998258 4.359513 3.516647 3.516647 4.359514 13 O 5.035332 4.662214 4.215593 4.215585 4.662201 14 C 4.218184 3.780718 2.486408 1.343643 2.441657 15 H 4.878503 4.664381 3.487142 2.137547 2.702862 16 H 4.921192 4.222618 2.773832 2.143411 3.453867 17 C 3.674757 2.441657 1.343643 2.486408 3.780718 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 O 6.101185 7.014207 5.670528 5.670514 7.014202 12 S 4.998258 5.851351 4.817550 4.817551 5.851352 13 O 5.035325 5.712888 5.096275 5.096254 5.712879 14 C 3.674757 5.305145 4.658735 2.637985 4.573286 15 H 4.044835 5.937577 5.614328 2.438797 4.766134 16 H 4.602201 6.005119 4.926994 3.719157 5.562466 17 C 4.218184 4.573286 2.637985 4.658735 5.305145 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 O 0.000000 12 S 1.406121 0.000000 13 O 2.633213 1.404713 0.000000 14 C 3.790871 3.498626 4.465757 0.000000 15 H 4.323167 4.073631 4.932246 1.080045 0.000000 16 H 3.338161 3.435396 4.641105 1.081198 1.799350 17 C 3.790885 3.498627 4.465774 2.941235 4.021226 18 H 3.338173 3.435398 4.641117 2.701116 3.723464 19 H 4.323187 4.073632 4.932271 4.021226 5.101177 16 17 18 19 16 H 0.000000 17 C 2.701116 0.000000 18 H 2.083151 1.081198 0.000000 19 H 3.723464 1.080045 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558116 0.5834147 0.5620525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576653605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740868088E-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=6.51D-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= 56 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 0.000007002 0.000003729 0.000013010 2 6 -0.000069157 -0.000005951 -0.000073688 3 6 -0.000137712 0.000004077 -0.000171686 4 6 -0.000137701 -0.000004083 -0.000171656 5 6 -0.000069157 0.000005951 -0.000073672 6 6 0.000006996 -0.000003726 0.000012997 7 1 0.000007668 -0.000000864 0.000005414 8 1 -0.000006022 -0.000000630 -0.000006857 9 1 -0.000006019 0.000000631 -0.000006849 10 1 0.000007668 0.000000864 0.000005416 11 8 -0.000051515 -0.000000018 0.000078889 12 16 0.000374007 0.000000049 0.000646170 13 8 0.000562855 -0.000000036 0.000340357 14 6 -0.000204347 0.000005575 -0.000251585 15 1 -0.000017166 0.000000388 -0.000021975 16 1 -0.000022942 0.000000020 -0.000025371 17 6 -0.000204346 -0.000005579 -0.000251577 18 1 -0.000022933 -0.000000010 -0.000025358 19 1 -0.000017178 -0.000000387 -0.000021978 ------------------------------------------------------------------- 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 = 0.008865139 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 = 11.96989 # 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 -2.868269 0.729152 0.529355 2 6 0 -1.942798 1.416427 -0.166892 3 6 0 -0.896225 0.744040 -0.956137 4 6 0 -0.896222 -0.744031 -0.956140 5 6 0 -1.942792 -1.416426 -0.166899 6 6 0 -2.868266 -0.729159 0.529351 7 1 0 -3.641019 1.228997 1.111886 8 1 0 -1.931515 2.506562 -0.176848 9 1 0 -1.931504 -2.506561 -0.176860 10 1 0 -3.641014 -1.229010 1.111880 11 8 0 3.156150 -0.000007 -0.091874 12 16 0 2.074463 0.000007 0.806565 13 8 0 1.848004 -0.000023 2.192960 14 6 0 0.008340 -1.470555 -1.633838 15 1 0 0.016668 -2.550508 -1.643502 16 1 0 0.797524 -1.041314 -2.235440 17 6 0 0.008334 1.470571 -1.633831 18 1 0 0.797520 1.041337 -2.235434 19 1 0 0.016657 2.550524 -1.643490 --------------------------------------------------------------------- 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 3.499355 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 O 6.100100 5.292559 4.209786 4.209780 5.292550 12 S 5.003908 4.369468 3.533510 3.533510 4.369468 13 O 5.053960 4.684593 4.242786 4.242777 4.684577 14 C 4.218174 3.780679 2.486353 1.343631 2.441671 15 H 4.878559 4.664382 3.487104 2.137567 2.702958 16 H 4.921045 4.222410 2.773607 2.143306 3.453825 17 C 3.674768 2.441671 1.343631 2.486353 3.780679 18 H 4.602122 3.453825 2.143306 2.773607 4.222410 19 H 4.044928 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 O 6.100096 7.011491 5.672252 5.672237 7.011484 12 S 5.003908 5.854091 4.826778 4.826777 5.854091 13 O 5.053953 5.727878 5.117003 5.116978 5.727868 14 C 3.674768 5.305130 4.658682 2.638009 4.573303 15 H 4.044929 5.937634 5.614307 2.438924 4.766249 16 H 4.602122 6.004962 4.926752 3.719180 5.562410 17 C 4.218174 4.573303 2.638009 4.658682 5.305130 18 H 4.921045 5.562410 3.719179 4.926752 6.004962 19 H 4.878559 4.766249 2.438923 5.614307 5.937634 11 12 13 14 15 11 O 0.000000 12 S 1.406143 0.000000 13 O 2.632814 1.404768 0.000000 14 C 3.801167 3.519514 4.493463 0.000000 15 H 4.332315 4.091757 4.957541 1.080028 0.000000 16 H 3.352956 3.459583 4.668889 1.081195 1.799386 17 C 3.801181 3.519514 4.493480 2.941126 4.021100 18 H 3.352966 3.459583 4.668900 2.700801 3.723099 19 H 4.332336 4.091757 4.957567 4.021100 5.101032 16 17 18 19 16 H 0.000000 17 C 2.700801 0.000000 18 H 2.082652 1.081195 0.000000 19 H 3.723099 1.080028 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): 1.4489001 0.5814879 0.5592288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969143471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399398404E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005170 0.000003596 0.000009597 2 6 -0.000066398 -0.000005726 -0.000070747 3 6 -0.000130526 0.000003946 -0.000161925 4 6 -0.000130531 -0.000003935 -0.000161945 5 6 -0.000066396 0.000005727 -0.000070760 6 6 0.000005179 -0.000003597 0.000009614 7 1 0.000007119 -0.000000829 0.000004755 8 1 -0.000005771 -0.000000608 -0.000006561 9 1 -0.000005774 0.000000607 -0.000006569 10 1 0.000007119 0.000000829 0.000004753 11 8 -0.000058168 -0.000000022 0.000073567 12 16 0.000356916 0.000000051 0.000617711 13 8 0.000543807 -0.000000034 0.000319124 14 6 -0.000192970 0.000005316 -0.000235978 15 1 -0.000016209 0.000000369 -0.000020597 16 1 -0.000021686 -0.000000020 -0.000023713 17 6 -0.000192986 -0.000005310 -0.000236001 18 1 -0.000021696 0.000000009 -0.000023727 19 1 -0.000016198 -0.000000370 -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 = 0.009551635 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 = 12.21419 # 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 -2.868295 0.729152 0.529843 2 6 0 -1.945434 1.416417 -0.169871 3 6 0 -0.901586 0.744027 -0.962721 4 6 0 -0.901583 -0.744017 -0.962725 5 6 0 -1.945429 -1.416417 -0.169879 6 6 0 -2.868292 -0.729158 0.529839 7 1 0 -3.638956 1.228991 1.115130 8 1 0 -1.934344 2.506550 -0.180086 9 1 0 -1.934335 -2.506549 -0.180101 10 1 0 -3.638952 -1.229003 1.115123 11 8 0 3.154969 -0.000007 -0.090397 12 16 0 2.079742 0.000007 0.815799 13 8 0 1.864551 -0.000024 2.204044 14 6 0 0.000611 -1.470502 -1.643591 15 1 0 0.008889 -2.550437 -1.653497 16 1 0 0.788003 -1.041073 -2.247399 17 6 0 0.000604 1.470518 -1.643585 18 1 0 0.787996 1.041096 -2.247396 19 1 0 0.008877 2.550454 -1.653485 --------------------------------------------------------------------- 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 O 6.098859 5.294024 4.215469 4.215463 5.294015 12 S 5.009639 4.379475 3.550354 3.550354 4.379477 13 O 5.072915 4.707203 4.270073 4.270064 4.707189 14 C 4.218165 3.780641 2.486299 1.343620 2.441685 15 H 4.878613 4.664382 3.487066 2.137587 2.703051 16 H 4.920903 4.222211 2.773390 2.143206 3.453784 17 C 3.674778 2.441685 1.343620 2.486299 3.780641 18 H 4.602047 3.453784 2.143206 2.773390 4.222210 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 O 6.098855 7.008649 5.673798 5.673783 7.008643 12 S 5.009640 5.856919 4.836055 4.836057 5.856920 13 O 5.072908 5.743239 5.137956 5.137932 5.743229 14 C 3.674778 5.305116 4.658630 2.638032 4.573318 15 H 4.045019 5.937688 5.614286 2.439045 4.766359 16 H 4.602047 6.004811 4.926518 3.719202 5.562355 17 C 4.218165 4.573319 2.638032 4.658630 5.305116 18 H 4.920902 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 O 0.000000 12 S 1.406167 0.000000 13 O 2.632421 1.404825 0.000000 14 C 3.811134 3.540308 4.521159 0.000000 15 H 4.341175 4.109820 4.982842 1.080012 0.000000 16 H 3.367344 3.483621 4.696604 1.081193 1.799422 17 C 3.811150 3.540308 4.521177 2.941020 4.020976 18 H 3.367358 3.483624 4.696618 2.700496 3.722746 19 H 4.341197 4.109820 4.982870 4.020976 5.100891 16 17 18 19 16 H 0.000000 17 C 2.700496 0.000000 18 H 2.082169 1.081193 0.000000 19 H 3.722746 1.080012 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): 1.4421853 0.5795411 0.5564229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391047461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025103647E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003302 0.000003444 0.000006337 2 6 -0.000063640 -0.000005483 -0.000067815 3 6 -0.000123329 0.000003787 -0.000152253 4 6 -0.000123322 -0.000003796 -0.000152225 5 6 -0.000063637 0.000005484 -0.000067798 6 6 0.000003295 -0.000003442 0.000006322 7 1 0.000006559 -0.000000792 0.000004114 8 1 -0.000005526 -0.000000583 -0.000006279 9 1 -0.000005524 0.000000583 -0.000006272 10 1 0.000006559 0.000000792 0.000004115 11 8 -0.000064813 -0.000000021 0.000068428 12 16 0.000340000 0.000000055 0.000589266 13 8 0.000524533 -0.000000039 0.000297768 14 6 -0.000181569 0.000005035 -0.000220532 15 1 -0.000015226 0.000000351 -0.000019233 16 1 -0.000020429 -0.000000035 -0.000022096 17 6 -0.000181570 -0.000005038 -0.000220527 18 1 -0.000020421 0.000000048 -0.000022086 19 1 -0.000015240 -0.000000350 -0.000019234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589266 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347855 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 = 12.45849 # 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 -2.868398 0.729151 0.530210 2 6 0 -1.948100 1.416408 -0.172881 3 6 0 -0.906922 0.744013 -0.969240 4 6 0 -0.906919 -0.744004 -0.969243 5 6 0 -1.948093 -1.416407 -0.172888 6 6 0 -2.868395 -0.729158 0.530206 7 1 0 -3.637013 1.228984 1.118177 8 1 0 -1.937201 2.506538 -0.183352 9 1 0 -1.937189 -2.506537 -0.183364 10 1 0 -3.637007 -1.228997 1.118171 11 8 0 3.153545 -0.000008 -0.089059 12 16 0 2.085012 0.000008 0.825058 13 8 0 1.881359 -0.000025 2.215100 14 6 0 -0.007045 -1.470450 -1.653192 15 1 0 0.001187 -2.550369 -1.663325 16 1 0 0.778587 -1.040840 -2.259157 17 6 0 -0.007052 1.470467 -1.653186 18 1 0 0.778582 1.040863 -2.259153 19 1 0 0.001175 2.550385 -1.663314 --------------------------------------------------------------------- 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 3.499303 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 O 6.097456 5.295285 4.220863 4.220856 5.295274 12 S 5.015461 4.389539 3.567172 3.567172 4.389540 13 O 5.092224 4.730062 4.297456 4.297446 4.730045 14 C 4.218155 3.780604 2.486246 1.343609 2.441698 15 H 4.878665 4.664382 3.487029 2.137606 2.703140 16 H 4.920766 4.222018 2.773180 2.143110 3.453745 17 C 3.674788 2.441698 1.343609 2.486246 3.780604 18 H 4.601975 3.453745 2.143110 2.773181 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 O 6.097451 7.005677 5.675153 5.675135 7.005671 12 S 5.015462 5.859852 4.845387 4.845388 5.859852 13 O 5.092216 5.759004 5.159150 5.159122 5.758992 14 C 3.674788 5.305101 4.658580 2.638054 4.573334 15 H 4.045107 5.937741 5.614265 2.439162 4.766467 16 H 4.601975 6.004666 4.926293 3.719224 5.562304 17 C 4.218155 4.573334 2.638054 4.658580 5.305101 18 H 4.920766 5.562304 3.719224 4.926293 6.004666 19 H 4.878665 4.766466 2.439162 5.614265 5.937740 11 12 13 14 15 11 O 0.000000 12 S 1.406191 0.000000 13 O 2.632035 1.404882 0.000000 14 C 3.820738 3.560993 4.548835 0.000000 15 H 4.349714 4.127808 5.008141 1.079997 0.000000 16 H 3.381285 3.507491 4.724233 1.081192 1.799456 17 C 3.820754 3.560992 4.548854 2.940917 4.020857 18 H 3.381297 3.507491 4.724246 2.700203 3.722405 19 H 4.349738 4.127807 5.008171 4.020857 5.100754 16 17 18 19 16 H 0.000000 17 C 2.700203 0.000000 18 H 2.081704 1.081192 0.000000 19 H 3.722405 1.079997 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): 1.4356722 0.5775740 0.5536354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843622735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618158180E-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=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000001368 0.000003289 0.000003166 2 6 -0.000060888 -0.000005227 -0.000064844 3 6 -0.000116130 0.000003632 -0.000142584 4 6 -0.000116132 -0.000003618 -0.000142604 5 6 -0.000060886 0.000005227 -0.000064855 6 6 0.000001375 -0.000003291 0.000003179 7 1 0.000005987 -0.000000754 0.000003501 8 1 -0.000005277 -0.000000556 -0.000005981 9 1 -0.000005279 0.000000555 -0.000005988 10 1 0.000005987 0.000000754 0.000003499 11 8 -0.000071422 -0.000000020 0.000063546 12 16 0.000323339 0.000000058 0.000560893 13 8 0.000505095 -0.000000043 0.000276313 14 6 -0.000170145 0.000004747 -0.000205230 15 1 -0.000014274 0.000000331 -0.000017890 16 1 -0.000019142 -0.000000069 -0.000020483 17 6 -0.000170162 -0.000004739 -0.000205252 18 1 -0.000019153 0.000000056 -0.000020495 19 1 -0.000014260 -0.000000332 -0.000017892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 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 = 0.011280319 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 = 12.70279 # 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 -2.868588 0.729151 0.530447 2 6 0 -1.950795 1.416399 -0.175922 3 6 0 -0.912228 0.743999 -0.975686 4 6 0 -0.912224 -0.743990 -0.975689 5 6 0 -1.950789 -1.416398 -0.175930 6 6 0 -2.868585 -0.729157 0.530443 7 1 0 -3.635203 1.228978 1.121013 8 1 0 -1.940084 2.506526 -0.186641 9 1 0 -1.940075 -2.506525 -0.186656 10 1 0 -3.635199 -1.228991 1.121006 11 8 0 3.151857 -0.000009 -0.087874 12 16 0 2.090273 0.000009 0.834341 13 8 0 1.898446 -0.000027 2.226122 14 6 0 -0.014615 -1.470401 -1.662626 15 1 0 -0.006426 -2.550303 -1.672975 16 1 0 0.769297 -1.040616 -2.270689 17 6 0 -0.014623 1.470417 -1.662621 18 1 0 0.769290 1.040639 -2.270688 19 1 0 -0.006438 2.550319 -1.672965 --------------------------------------------------------------------- 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 O 6.095880 5.296321 4.225937 4.225929 5.296311 12 S 5.021384 4.399661 3.583954 3.583955 4.399663 13 O 5.111911 4.753181 4.324932 4.324922 4.753165 14 C 4.218146 3.780567 2.486195 1.343598 2.441711 15 H 4.878714 4.664382 3.486992 2.137625 2.703226 16 H 4.920635 4.221833 2.772979 2.143018 3.453708 17 C 3.674798 2.441711 1.343598 2.486194 3.780567 18 H 4.601906 3.453708 2.143018 2.772979 4.221833 19 H 4.045192 2.703227 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 O 6.095875 7.002571 5.676295 5.676279 7.002565 12 S 5.021385 5.862902 4.854771 4.854776 5.862904 13 O 5.111903 5.775205 5.180593 5.180567 5.775194 14 C 3.674798 5.305087 4.658530 2.638074 4.573348 15 H 4.045192 5.937790 5.614244 2.439274 4.766569 16 H 4.601906 6.004526 4.926076 3.719245 5.562254 17 C 4.218146 4.573348 2.638075 4.658530 5.305087 18 H 4.920635 5.562254 3.719245 4.926075 6.004525 19 H 4.878715 4.766570 2.439275 5.614244 5.937790 11 12 13 14 15 11 O 0.000000 12 S 1.406216 0.000000 13 O 2.631657 1.404939 0.000000 14 C 3.829940 3.581550 4.576480 0.000000 15 H 4.357900 4.145705 5.033428 1.079983 0.000000 16 H 3.394722 3.531160 4.751749 1.081191 1.799489 17 C 3.829957 3.581550 4.576501 2.940818 4.020741 18 H 3.394738 3.531162 4.751766 2.699919 3.722077 19 H 4.357925 4.145704 5.033461 4.020741 5.100622 16 17 18 19 16 H 0.000000 17 C 2.699920 0.000000 18 H 2.081255 1.081191 0.000000 19 H 3.722077 1.079983 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): 1.4293665 0.5755866 0.5508673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328265397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178848059E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-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= 57 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 -0.000000604 0.000003107 0.000000160 2 6 -0.000058152 -0.000004948 -0.000061896 3 6 -0.000108976 0.000003448 -0.000133057 4 6 -0.000108968 -0.000003455 -0.000133030 5 6 -0.000058151 0.000004950 -0.000061884 6 6 -0.000000610 -0.000003105 0.000000148 7 1 0.000005402 -0.000000712 0.000002907 8 1 -0.000005037 -0.000000529 -0.000005700 9 1 -0.000005035 0.000000529 -0.000005693 10 1 0.000005403 0.000000711 0.000002909 11 8 -0.000077956 -0.000000022 0.000058981 12 16 0.000307013 0.000000063 0.000532685 13 8 0.000485558 -0.000000045 0.000254778 14 6 -0.000158779 0.000004433 -0.000190172 15 1 -0.000013294 0.000000311 -0.000016563 16 1 -0.000017867 -0.000000073 -0.000018925 17 6 -0.000158779 -0.000004440 -0.000190170 18 1 -0.000017860 0.000000086 -0.000018916 19 1 -0.000013309 -0.000000310 -0.000016563 ------------------------------------------------------------------- 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 = 0.012375907 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 = 12.94709 # 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 -2.868878 0.729150 0.530542 2 6 0 -1.953525 1.416389 -0.178997 3 6 0 -0.917497 0.743986 -0.982051 4 6 0 -0.917493 -0.743977 -0.982055 5 6 0 -1.953518 -1.416388 -0.179004 6 6 0 -2.868875 -0.729157 0.530539 7 1 0 -3.633549 1.228971 1.123618 8 1 0 -1.943001 2.506513 -0.189960 9 1 0 -1.942989 -2.506513 -0.189972 10 1 0 -3.633543 -1.228984 1.123612 11 8 0 3.149882 -0.000010 -0.086857 12 16 0 2.095524 0.000011 0.843649 13 8 0 1.915831 -0.000028 2.237106 14 6 0 -0.022087 -1.470353 -1.671878 15 1 0 -0.013937 -2.550239 -1.682430 16 1 0 0.760151 -1.040400 -2.281975 17 6 0 -0.022095 1.470369 -1.671873 18 1 0 0.760145 1.040423 -2.281972 19 1 0 -0.013951 2.550256 -1.682420 --------------------------------------------------------------------- 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 O 6.094123 5.297116 4.230659 4.230651 5.297105 12 S 5.027421 4.409844 3.600691 3.600692 4.409846 13 O 5.132007 4.776579 4.352503 4.352491 4.776560 14 C 4.218137 3.780532 2.486145 1.343589 2.441723 15 H 4.878762 4.664381 3.486957 2.137644 2.703309 16 H 4.920509 4.221654 2.772785 2.142930 3.453673 17 C 3.674807 2.441723 1.343589 2.486145 3.780532 18 H 4.601840 3.453673 2.142930 2.772785 4.221654 19 H 4.045273 2.703309 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 O 6.094118 6.999327 5.677213 5.677194 6.999320 12 S 5.027422 5.866089 4.864215 4.864218 5.866090 13 O 5.131998 5.791883 5.202306 5.202275 5.791870 14 C 3.674807 5.305073 4.658482 2.638094 4.573362 15 H 4.045274 5.937838 5.614223 2.439382 4.766669 16 H 4.601840 6.004391 4.925866 3.719265 5.562206 17 C 4.218137 4.573361 2.638093 4.658482 5.305073 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 O 0.000000 12 S 1.406241 0.000000 13 O 2.631290 1.404995 0.000000 14 C 3.838697 3.601961 4.604078 0.000000 15 H 4.365693 4.163493 5.058689 1.079968 0.000000 16 H 3.407605 3.554603 4.779128 1.081191 1.799522 17 C 3.838715 3.601959 4.604100 2.940722 4.020630 18 H 3.407620 3.554602 4.779143 2.699648 3.721761 19 H 4.365720 4.163491 5.058724 4.020630 5.100494 16 17 18 19 16 H 0.000000 17 C 2.699648 0.000000 18 H 2.080823 1.081191 0.000000 19 H 3.721761 1.079968 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): 1.4232755 0.5735787 0.5481195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846574659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707578037E-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=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000002626 0.000002926 -0.000002739 2 6 -0.000055471 -0.000004651 -0.000058926 3 6 -0.000101864 0.000003258 -0.000123606 4 6 -0.000101868 -0.000003247 -0.000123626 5 6 -0.000055470 0.000004650 -0.000058936 6 6 -0.000002618 -0.000002927 -0.000002724 7 1 0.000004809 -0.000000666 0.000002346 8 1 -0.000004794 -0.000000497 -0.000005402 9 1 -0.000004796 0.000000497 -0.000005408 10 1 0.000004808 0.000000667 0.000002344 11 8 -0.000084364 -0.000000025 0.000054802 12 16 0.000291098 0.000000064 0.000504677 13 8 0.000465982 -0.000000044 0.000233241 14 6 -0.000147475 0.000004129 -0.000175362 15 1 -0.000012360 0.000000288 -0.000015269 16 1 -0.000016569 -0.000000103 -0.000017373 17 6 -0.000147495 -0.000004120 -0.000175383 18 1 -0.000016578 0.000000091 -0.000017383 19 1 -0.000012349 -0.000000289 -0.000015272 ------------------------------------------------------------------- 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 = 0.013656818 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 = 13.19139 # 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 -2.869280 0.729149 0.530487 2 6 0 -1.956292 1.416380 -0.182105 3 6 0 -0.922724 0.743973 -0.988326 4 6 0 -0.922720 -0.743963 -0.988329 5 6 0 -1.956286 -1.416379 -0.182112 6 6 0 -2.869277 -0.729156 0.530482 7 1 0 -3.632068 1.228965 1.125975 8 1 0 -1.945951 2.506501 -0.193304 9 1 0 -1.945941 -2.506500 -0.193318 10 1 0 -3.632063 -1.228978 1.125968 11 8 0 3.147599 -0.000011 -0.086021 12 16 0 2.100764 0.000012 0.852978 13 8 0 1.933533 -0.000030 2.248042 14 6 0 -0.029448 -1.470307 -1.680929 15 1 0 -0.021335 -2.550178 -1.691673 16 1 0 0.751173 -1.040193 -2.292983 17 6 0 -0.029457 1.470324 -1.680925 18 1 0 0.751164 1.040216 -2.292982 19 1 0 -0.021349 2.550194 -1.691665 --------------------------------------------------------------------- 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 O 6.092174 5.297650 4.234997 4.234988 5.297639 12 S 5.033585 4.420090 3.617369 3.617371 4.420095 13 O 5.152544 4.800268 4.380163 4.380151 4.800249 14 C 4.218129 3.780498 2.486097 1.343579 2.441734 15 H 4.878808 4.664380 3.486922 2.137662 2.703389 16 H 4.920389 4.221483 2.772599 2.142847 3.453639 17 C 3.674816 2.441734 1.343579 2.486097 3.780498 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 2.129646 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 O 6.092169 6.995942 5.677884 5.677865 6.995935 12 S 5.033587 5.869431 4.873715 4.873722 5.869434 13 O 5.152535 5.809077 5.224296 5.224266 5.809064 14 C 3.674816 5.305059 4.658435 2.638111 4.573374 15 H 4.045352 5.937883 5.614202 2.439485 4.766763 16 H 4.601777 6.004261 4.925664 3.719284 5.562160 17 C 4.218129 4.573374 2.638111 4.658435 5.305059 18 H 4.920389 5.562160 3.719284 4.925664 6.004261 19 H 4.878809 4.766764 2.439485 5.614202 5.937883 11 12 13 14 15 11 O 0.000000 12 S 1.406266 0.000000 13 O 2.630933 1.405052 0.000000 14 C 3.846964 3.622199 4.631611 0.000000 15 H 4.373055 4.181151 5.083908 1.079955 0.000000 16 H 3.419871 3.577778 4.806332 1.081192 1.799554 17 C 3.846984 3.622198 4.631636 2.940631 4.020524 18 H 3.419890 3.577780 4.806351 2.699387 3.721458 19 H 4.373084 4.181148 5.083946 4.020524 5.100372 16 17 18 19 16 H 0.000000 17 C 2.699387 0.000000 18 H 2.080409 1.081192 0.000000 19 H 3.721459 1.079955 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): 1.4174074 0.5715502 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 321.5400326541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204874699E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004678 0.000002734 -0.000005464 2 6 -0.000052832 -0.000004332 -0.000055996 3 6 -0.000094860 0.000003042 -0.000114363 4 6 -0.000094852 -0.000003048 -0.000114335 5 6 -0.000052830 0.000004334 -0.000055983 6 6 -0.000004684 -0.000002732 -0.000005475 7 1 0.000004205 -0.000000620 0.000001811 8 1 -0.000004562 -0.000000463 -0.000005121 9 1 -0.000004558 0.000000464 -0.000005114 10 1 0.000004205 0.000000619 0.000001812 11 8 -0.000090626 -0.000000027 0.000051075 12 16 0.000275691 0.000000067 0.000476981 13 8 0.000446434 -0.000000045 0.000211705 14 6 -0.000136321 0.000003795 -0.000160882 15 1 -0.000011408 0.000000267 -0.000014003 16 1 -0.000015291 -0.000000101 -0.000015885 17 6 -0.000136324 -0.000003802 -0.000160883 18 1 -0.000015285 0.000000113 -0.000015876 19 1 -0.000011422 -0.000000266 -0.000014003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476981 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 = 0.015170238 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 = 13.43569 # 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 -2.869810 0.729148 0.530265 2 6 0 -1.959104 1.416370 -0.185249 3 6 0 -0.927903 0.743959 -0.994499 4 6 0 -0.927898 -0.743950 -0.994502 5 6 0 -1.959097 -1.416369 -0.185255 6 6 0 -2.869807 -0.729155 0.530262 7 1 0 -3.630788 1.228958 1.128060 8 1 0 -1.948942 2.506489 -0.196680 9 1 0 -1.948930 -2.506488 -0.196691 10 1 0 -3.630782 -1.228971 1.128054 11 8 0 3.144983 -0.000012 -0.085383 12 16 0 2.105993 0.000014 0.862327 13 8 0 1.951572 -0.000032 2.258923 14 6 0 -0.036681 -1.470264 -1.689759 15 1 0 -0.028601 -2.550119 -1.700685 16 1 0 0.742384 -1.039994 -2.303685 17 6 0 -0.036690 1.470281 -1.689754 18 1 0 0.742377 1.040017 -2.303683 19 1 0 -0.028617 2.550136 -1.700677 --------------------------------------------------------------------- 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 O 6.090027 5.297906 4.238912 4.238903 5.297893 12 S 5.039893 4.430406 3.633976 3.633978 4.430409 13 O 5.173557 4.824268 4.407908 4.407895 4.824246 14 C 4.218121 3.780465 2.486050 1.343571 2.441745 15 H 4.878853 4.664378 3.486889 2.137681 2.703466 16 H 4.920273 4.221319 2.772420 2.142766 3.453607 17 C 3.674825 2.441745 1.343571 2.486050 3.780465 18 H 4.601717 3.453607 2.142766 2.772420 4.221319 19 H 4.045428 2.703466 2.137680 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 O 6.090022 6.992415 5.678292 5.678271 6.992407 12 S 5.039895 5.872953 4.883279 4.883285 5.872955 13 O 5.173547 5.826836 5.246585 5.246549 5.826821 14 C 3.674825 5.305045 4.658389 2.638126 4.573385 15 H 4.045428 5.937927 5.614181 2.439583 4.766855 16 H 4.601717 6.004136 4.925470 3.719302 5.562116 17 C 4.218121 4.573385 2.638126 4.658389 5.305045 18 H 4.920273 5.562116 3.719301 4.925470 6.004136 19 H 4.878853 4.766854 2.439583 5.614181 5.937927 11 12 13 14 15 11 O 0.000000 12 S 1.406291 0.000000 13 O 2.630589 1.405107 0.000000 14 C 3.854691 3.642240 4.659058 0.000000 15 H 4.379941 4.198655 5.109063 1.079941 0.000000 16 H 3.431458 3.600650 4.833327 1.081194 1.799585 17 C 3.854712 3.642238 4.659084 2.940544 4.020423 18 H 3.431477 3.600650 4.833346 2.699138 3.721169 19 H 4.379973 4.198652 5.109104 4.020423 5.100256 16 17 18 19 16 H 0.000000 17 C 2.699138 0.000000 18 H 2.080011 1.081194 0.000000 19 H 3.721169 1.079941 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): 1.4117719 0.5695007 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 321.2991565075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671387203E-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= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006781 0.000002511 -0.000008050 2 6 -0.000050249 -0.000003992 -0.000053095 3 6 -0.000087995 0.000002820 -0.000105260 4 6 -0.000087998 -0.000002810 -0.000105277 5 6 -0.000050245 0.000003991 -0.000053100 6 6 -0.000006775 -0.000002512 -0.000008039 7 1 0.000003596 -0.000000567 0.000001313 8 1 -0.000004328 -0.000000429 -0.000004829 9 1 -0.000004330 0.000000429 -0.000004834 10 1 0.000003595 0.000000569 0.000001311 11 8 -0.000096707 -0.000000034 0.000047862 12 16 0.000260880 0.000000082 0.000449684 13 8 0.000426974 -0.000000053 0.000190204 14 6 -0.000125309 0.000003465 -0.000146738 15 1 -0.000010499 0.000000242 -0.000012768 16 1 -0.000014003 -0.000000119 -0.000014421 17 6 -0.000125328 -0.000003456 -0.000146758 18 1 -0.000014012 0.000000107 -0.000014433 19 1 -0.000010488 -0.000000244 -0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449684 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958597 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 = 13.67998 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870486 0.729147 0.529866 2 6 0 -1.961963 1.416361 -0.188429 3 6 0 -0.933025 0.743946 -1.000558 4 6 0 -0.933020 -0.743937 -1.000560 5 6 0 -1.961957 -1.416360 -0.188436 6 6 0 -2.870483 -0.729154 0.529862 7 1 0 -3.629733 1.228952 1.129850 8 1 0 -1.951976 2.506477 -0.200082 9 1 0 -1.951966 -2.506476 -0.200095 10 1 0 -3.629729 -1.228965 1.129843 11 8 0 3.142008 -0.000014 -0.084959 12 16 0 2.111210 0.000016 0.871691 13 8 0 1.969971 -0.000035 2.269736 14 6 0 -0.043768 -1.470223 -1.698341 15 1 0 -0.035720 -2.550064 -1.709440 16 1 0 0.733817 -1.039804 -2.314042 17 6 0 -0.043778 1.470240 -1.698339 18 1 0 0.733807 1.039826 -2.314044 19 1 0 -0.035736 2.550081 -1.709434 --------------------------------------------------------------------- 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 O 6.087674 5.297861 4.242368 4.242358 5.297848 12 S 5.046363 4.440791 3.650495 3.650497 4.440797 13 O 5.195082 4.848593 4.435732 4.435718 4.848571 14 C 4.218113 3.780433 2.486006 1.343563 2.441754 15 H 4.878895 4.664377 3.486857 2.137698 2.703539 16 H 4.920163 4.221161 2.772249 2.142689 3.453576 17 C 3.674833 2.441754 1.343563 2.486006 3.780433 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 O 6.087668 6.988747 5.678417 5.678396 6.988739 12 S 5.046366 5.876679 4.892906 4.892916 5.876684 13 O 5.195072 5.845206 5.269182 5.269146 5.845191 14 C 3.674833 5.305031 4.658345 2.638139 4.573395 15 H 4.045500 5.937967 5.614161 2.439676 4.766941 16 H 4.601660 6.004016 4.925283 3.719318 5.562073 17 C 4.218113 4.573396 2.638140 4.658345 5.305031 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 O 0.000000 12 S 1.406315 0.000000 13 O 2.630259 1.405162 0.000000 14 C 3.861824 3.662048 4.686389 0.000000 15 H 4.386303 4.215976 5.134130 1.079928 0.000000 16 H 3.442290 3.623166 4.860064 1.081197 1.799616 17 C 3.861848 3.662047 4.686418 2.940463 4.020327 18 H 3.442313 3.623168 4.860088 2.698900 3.720891 19 H 4.386337 4.215971 5.134175 4.020327 5.100145 16 17 18 19 16 H 0.000000 17 C 2.698900 0.000000 18 H 2.079630 1.081197 0.000000 19 H 3.720892 1.079928 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): 1.4063807 0.5674298 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 321.0622623316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107884570E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008902 0.000002286 -0.000010466 2 6 -0.000047734 -0.000003629 -0.000050228 3 6 -0.000081284 0.000002569 -0.000096413 4 6 -0.000081280 -0.000002570 -0.000096396 5 6 -0.000047736 0.000003631 -0.000050220 6 6 -0.000008907 -0.000002283 -0.000010475 7 1 0.000002977 -0.000000514 0.000000841 8 1 -0.000004113 -0.000000390 -0.000004562 9 1 -0.000004112 0.000000391 -0.000004559 10 1 0.000002977 0.000000513 0.000000842 11 8 -0.000102576 -0.000000038 0.000045226 12 16 0.000246741 0.000000085 0.000422862 13 8 0.000407670 -0.000000053 0.000168773 14 6 -0.000114525 0.000003111 -0.000133012 15 1 -0.000009587 0.000000219 -0.000011572 16 1 -0.000012740 -0.000000108 -0.000013024 17 6 -0.000114538 -0.000003117 -0.000133025 18 1 -0.000012737 0.000000115 -0.000013019 19 1 -0.000009596 -0.000000218 -0.000011573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422862 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 = 0.019079427 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92428 # 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 -2.871329 0.729146 0.529271 2 6 0 -1.964878 1.416351 -0.191648 3 6 0 -0.938082 0.743933 -1.006488 4 6 0 -0.938078 -0.743924 -1.006490 5 6 0 -1.964871 -1.416350 -0.191655 6 6 0 -2.871325 -0.729153 0.529268 7 1 0 -3.628938 1.228945 1.131315 8 1 0 -1.955062 2.506464 -0.203518 9 1 0 -1.955051 -2.506463 -0.203530 10 1 0 -3.628932 -1.228958 1.131308 11 8 0 3.138648 -0.000016 -0.084766 12 16 0 2.116415 0.000018 0.881064 13 8 0 1.988751 -0.000038 2.280468 14 6 0 -0.050689 -1.470185 -1.706651 15 1 0 -0.042670 -2.550012 -1.717911 16 1 0 0.725500 -1.039621 -2.324016 17 6 0 -0.050700 1.470202 -1.706649 18 1 0 0.725490 1.039644 -2.324017 19 1 0 -0.042687 2.550028 -1.717907 --------------------------------------------------------------------- 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 O 6.085108 5.297499 4.245323 4.245312 5.297484 12 S 5.053016 4.451254 3.666908 3.666910 4.451260 13 O 5.217161 4.873263 4.463622 4.463606 4.873239 14 C 4.218105 3.780402 2.485963 1.343555 2.441762 15 H 4.878936 4.664375 3.486827 2.137716 2.703610 16 H 4.920057 4.221010 2.772085 2.142616 3.453547 17 C 3.674840 2.441762 1.343555 2.485963 3.780402 18 H 4.601605 3.453547 2.142616 2.772084 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 O 6.085102 6.984942 5.678242 5.678218 6.984933 12 S 5.053019 5.880643 4.902603 4.902614 5.880648 13 O 5.217150 5.864245 5.292107 5.292068 5.864229 14 C 3.674840 5.305018 4.658303 2.638151 4.573405 15 H 4.045570 5.938006 5.614141 2.439764 4.767024 16 H 4.601605 6.003901 4.925104 3.719333 5.562032 17 C 4.218105 4.573405 2.638151 4.658303 5.305018 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 O 0.000000 12 S 1.406339 0.000000 13 O 2.629943 1.405215 0.000000 14 C 3.868304 3.681589 4.713572 0.000000 15 H 4.392087 4.233080 5.159077 1.079915 0.000000 16 H 3.452290 3.645275 4.886492 1.081200 1.799646 17 C 3.868331 3.681587 4.713604 2.940386 4.020237 18 H 3.452314 3.645277 4.886518 2.698673 3.720627 19 H 4.392126 4.233075 5.159126 4.020237 5.100040 16 17 18 19 16 H 0.000000 17 C 2.698674 0.000000 18 H 2.079266 1.081200 0.000000 19 H 3.720627 1.079915 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): 1.4012474 0.5653371 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 320.8296178553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515252039E-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= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011052 0.000002044 -0.000012724 2 6 -0.000045325 -0.000003248 -0.000047446 3 6 -0.000074760 0.000002308 -0.000087783 4 6 -0.000074756 -0.000002306 -0.000087779 5 6 -0.000045321 0.000003248 -0.000047443 6 6 -0.000011049 -0.000002043 -0.000012719 7 1 0.000002358 -0.000000456 0.000000412 8 1 -0.000003897 -0.000000352 -0.000004283 9 1 -0.000003897 0.000000352 -0.000004284 10 1 0.000002358 0.000000456 0.000000412 11 8 -0.000108206 -0.000000039 0.000043233 12 16 0.000233357 0.000000090 0.000396599 13 8 0.000388578 -0.000000056 0.000147426 14 6 -0.000103991 0.000002758 -0.000119723 15 1 -0.000008710 0.000000194 -0.000010409 16 1 -0.000011485 -0.000000110 -0.000011669 17 6 -0.000104006 -0.000002756 -0.000119739 18 1 -0.000011488 0.000000108 -0.000011672 19 1 -0.000008709 -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 = 0.021601636 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 = 14.16857 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872359 0.729145 0.528465 2 6 0 -1.967855 1.416342 -0.194907 3 6 0 -0.943066 0.743920 -1.012272 4 6 0 -0.943062 -0.743911 -1.012273 5 6 0 -1.967849 -1.416341 -0.194913 6 6 0 -2.872356 -0.729151 0.528461 7 1 0 -3.628435 1.228938 1.132425 8 1 0 -1.958205 2.506452 -0.206985 9 1 0 -1.958194 -2.506451 -0.206997 10 1 0 -3.628430 -1.228951 1.132419 11 8 0 3.134879 -0.000018 -0.084823 12 16 0 2.121606 0.000020 0.890438 13 8 0 2.007933 -0.000041 2.291100 14 6 0 -0.057420 -1.470149 -1.714653 15 1 0 -0.049427 -2.549962 -1.726067 16 1 0 0.717472 -1.039447 -2.333557 17 6 0 -0.057432 1.470166 -1.714652 18 1 0 0.717460 1.039470 -2.333560 19 1 0 -0.049446 2.549979 -1.726064 --------------------------------------------------------------------- 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 O 6.082327 5.296799 4.247733 4.247721 5.296783 12 S 5.059875 4.461797 3.683193 3.683196 4.461805 13 O 5.239834 4.898292 4.491564 4.491547 4.898266 14 C 4.218098 3.780373 2.485923 1.343547 2.441770 15 H 4.878975 4.664374 3.486797 2.137734 2.703677 16 H 4.919957 4.220865 2.771927 2.142546 3.453519 17 C 3.674847 2.441770 1.343547 2.485923 3.780373 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 O 6.082320 6.981005 5.677747 5.677721 6.980995 12 S 5.059879 5.884876 4.912372 4.912385 5.884882 13 O 5.239821 5.884009 5.315373 5.315331 5.883991 14 C 3.674847 5.305004 4.658262 2.638160 4.573412 15 H 4.045637 5.938043 5.614122 2.439848 4.767103 16 H 4.601553 6.003791 4.924932 3.719347 5.561992 17 C 4.218098 4.573412 2.638160 4.658262 5.305004 18 H 4.919956 5.561992 3.719347 4.924932 6.003791 19 H 4.878976 4.767103 2.439848 5.614122 5.938043 11 12 13 14 15 11 O 0.000000 12 S 1.406363 0.000000 13 O 2.629642 1.405267 0.000000 14 C 3.874068 3.700818 4.740566 0.000000 15 H 4.397238 4.249929 5.183866 1.079903 0.000000 16 H 3.461369 3.666911 4.912547 1.081205 1.799676 17 C 3.874097 3.700815 4.740601 2.940315 4.020152 18 H 3.461397 3.666913 4.912575 2.698458 3.720375 19 H 4.397280 4.249922 5.183919 4.020152 5.099941 16 17 18 19 16 H 0.000000 17 C 2.698459 0.000000 18 H 2.078918 1.081205 0.000000 19 H 3.720375 1.079903 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): 1.3963878 0.5632221 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 320.6015287967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894485019E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013214 0.000001788 -0.000014812 2 6 -0.000043007 -0.000002847 -0.000044721 3 6 -0.000068454 0.000002024 -0.000079439 4 6 -0.000068450 -0.000002022 -0.000079431 5 6 -0.000043003 0.000002848 -0.000044715 6 6 -0.000013214 -0.000001787 -0.000014811 7 1 0.000001739 -0.000000396 0.000000014 8 1 -0.000003694 -0.000000311 -0.000004018 9 1 -0.000003693 0.000000311 -0.000004016 10 1 0.000001739 0.000000396 0.000000015 11 8 -0.000113573 -0.000000042 0.000041929 12 16 0.000220803 0.000000096 0.000370969 13 8 0.000369751 -0.000000059 0.000126196 14 6 -0.000093746 0.000002392 -0.000106907 15 1 -0.000007855 0.000000168 -0.000009291 16 1 -0.000010255 -0.000000100 -0.000010373 17 6 -0.000093761 -0.000002392 -0.000106922 18 1 -0.000010256 0.000000101 -0.000010374 19 1 -0.000007858 -0.000000168 -0.000009293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086392 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 = 0.024599418 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 = 14.41286 # 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 -14.41286 2 -0.01735 -14.16857 3 -0.01731 -13.92428 4 -0.01727 -13.67998 5 -0.01722 -13.43569 6 -0.01717 -13.19139 7 -0.01712 -12.94709 8 -0.01706 -12.70279 9 -0.01700 -12.45849 10 -0.01694 -12.21419 11 -0.01688 -11.96989 12 -0.01681 -11.72558 13 -0.01673 -11.48128 14 -0.01666 -11.23698 15 -0.01658 -10.99267 16 -0.01650 -10.74837 17 -0.01641 -10.50406 18 -0.01632 -10.25976 19 -0.01623 -10.01546 20 -0.01614 -9.77115 21 -0.01604 -9.52685 22 -0.01593 -9.28254 23 -0.01583 -9.03824 24 -0.01572 -8.79393 25 -0.01560 -8.54963 26 -0.01549 -8.30533 27 -0.01536 -8.06102 28 -0.01523 -7.81672 29 -0.01510 -7.57242 30 -0.01495 -7.32812 31 -0.01480 -7.08382 32 -0.01464 -6.83951 33 -0.01447 -6.59521 34 -0.01429 -6.35091 35 -0.01409 -6.10661 36 -0.01388 -5.86230 37 -0.01366 -5.61800 38 -0.01341 -5.37370 39 -0.01315 -5.12940 40 -0.01286 -4.88511 41 -0.01255 -4.64083 42 -0.01221 -4.39656 43 -0.01184 -4.15229 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41954 47 -0.00995 -3.17530 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95407 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 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 0.97701 65 -0.01051 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03852 2.44265 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17546 74 -0.06082 3.41972 75 -0.06548 3.66396 76 -0.06964 3.90817 77 -0.07324 4.15230 78 -0.07630 4.39632 79 -0.07884 4.64019 80 -0.08093 4.88396 81 -0.08267 5.12780 82 -0.08414 5.37177 83 -0.08540 5.61582 84 -0.08648 5.85986 85 -0.08740 6.10384 86 -0.08822 6.34779 87 -0.08895 6.59176 88 -0.08963 6.83581 89 -0.09026 7.07995 90 -0.09087 7.32415 91 -0.09145 7.56841 92 -0.09202 7.81268 93 -0.09257 8.05697 94 -0.09310 8.30127 95 -0.09362 8.54557 96 -0.09413 8.78987 97 -0.09462 9.03417 98 -0.09510 9.27847 99 -0.09556 9.52277 100 -0.09601 9.76708 101 -0.09645 10.01138 102 -0.09687 10.25568 103 -0.09728 10.49998 104 -0.09768 10.74429 105 -0.09807 10.98859 106 -0.09845 11.23289 107 -0.09881 11.47720 108 -0.09916 11.72150 109 -0.09950 11.96580 110 -0.09983 12.21011 111 -0.10014 12.45441 112 -0.10045 12.69872 113 -0.10075 12.94302 114 -0.10103 13.18732 115 -0.10130 13.43163 116 -0.10157 13.67593 117 -0.10182 13.92023 118 -0.10207 14.16454 119 -0.10230 14.40884 120 -0.10252 14.65315 121 -0.10274 14.89745 122 -0.10295 15.14175 123 -0.10314 15.38606 124 -0.10333 15.63036 125 -0.10351 15.87466 126 -0.10369 16.11896 127 -0.10385 16.36327 128 -0.10400 16.60757 129 -0.10415 16.85187 130 -0.10429 17.09618 131 -0.10442 17.34048 132 -0.10455 17.58478 133 -0.10467 17.82909 134 -0.10478 18.07339 135 -0.10488 18.31769 136 -0.10498 18.56200 137 -0.10507 18.80630 138 -0.10515 19.05061 139 -0.10523 19.29491 140 -0.10529 19.53922 141 -0.10536 19.78352 142 -0.10541 20.02783 143 -0.10546 20.27213 144 -0.10551 20.51644 145 -0.10555 20.76075 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872359 0.729145 0.528465 2 6 0 -1.967855 1.416342 -0.194907 3 6 0 -0.943066 0.743920 -1.012272 4 6 0 -0.943062 -0.743911 -1.012273 5 6 0 -1.967849 -1.416341 -0.194913 6 6 0 -2.872356 -0.729151 0.528461 7 1 0 -3.628435 1.228938 1.132425 8 1 0 -1.958205 2.506452 -0.206985 9 1 0 -1.958194 -2.506451 -0.206997 10 1 0 -3.628430 -1.228951 1.132419 11 8 0 3.134879 -0.000018 -0.084823 12 16 0 2.121606 0.000020 0.890438 13 8 0 2.007933 -0.000041 2.291100 14 6 0 -0.057420 -1.470149 -1.714653 15 1 0 -0.049427 -2.549962 -1.726067 16 1 0 0.717472 -1.039447 -2.333557 17 6 0 -0.057432 1.470166 -1.714652 18 1 0 0.717460 1.039470 -2.333560 19 1 0 -0.049446 2.549979 -1.726064 --------------------------------------------------------------------- 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 O 6.082327 5.296799 4.247733 4.247721 5.296783 12 S 5.059875 4.461797 3.683193 3.683196 4.461805 13 O 5.239834 4.898292 4.491564 4.491547 4.898266 14 C 4.218098 3.780373 2.485923 1.343547 2.441770 15 H 4.878975 4.664374 3.486797 2.137734 2.703677 16 H 4.919957 4.220865 2.771927 2.142546 3.453519 17 C 3.674847 2.441770 1.343547 2.485923 3.780373 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 O 6.082320 6.981005 5.677747 5.677721 6.980995 12 S 5.059879 5.884876 4.912372 4.912385 5.884882 13 O 5.239821 5.884009 5.315373 5.315331 5.883991 14 C 3.674847 5.305004 4.658262 2.638160 4.573412 15 H 4.045637 5.938043 5.614122 2.439848 4.767103 16 H 4.601553 6.003791 4.924932 3.719347 5.561992 17 C 4.218098 4.573412 2.638160 4.658262 5.305004 18 H 4.919956 5.561992 3.719347 4.924932 6.003791 19 H 4.878976 4.767103 2.439848 5.614122 5.938043 11 12 13 14 15 11 O 0.000000 12 S 1.406363 0.000000 13 O 2.629642 1.405267 0.000000 14 C 3.874068 3.700818 4.740566 0.000000 15 H 4.397238 4.249929 5.183866 1.079903 0.000000 16 H 3.461369 3.666911 4.912547 1.081205 1.799676 17 C 3.874097 3.700815 4.740601 2.940315 4.020152 18 H 3.461397 3.666913 4.912575 2.698458 3.720375 19 H 4.397280 4.249922 5.183919 4.020152 5.099941 16 17 18 19 16 H 0.000000 17 C 2.698459 0.000000 18 H 2.078918 1.081205 0.000000 19 H 3.720375 1.079903 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): 1.3963878 0.5632221 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 3.946354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946356 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133032 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851642 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 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.856726 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.567730 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369078 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369079 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841572 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053646 4 C 0.053644 5 C -0.174328 6 C -0.133032 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 O -0.576386 12 S 1.143274 13 O -0.567730 14 C -0.369078 15 H 0.158428 16 H 0.163994 17 C -0.369079 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 0.015328 2 C -0.021895 3 C 0.053646 4 C 0.053644 5 C -0.021894 6 C 0.015327 11 O -0.576386 12 S 1.143274 13 O -0.567730 14 C -0.046656 17 C -0.046657 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053646 4 C 0.053644 5 C -0.174328 6 C -0.133032 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 O -0.576386 12 S 1.143274 13 O -0.567730 14 C -0.369078 15 H 0.158428 16 H 0.163994 17 C -0.369079 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 0.015328 2 C -0.021895 3 C 0.053646 4 C 0.053644 5 C -0.021894 6 C 0.015327 11 O -0.576386 12 S 1.143274 13 O -0.567730 14 C -0.046656 17 C -0.046657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0002 Z= -0.6505 Tot= 2.5798 N-N= 3.206015287967D+02 E-N=-5.697957767037D+02 KE=-3.403485717672D+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 -0.001 77.915 This type of calculation cannot be archived. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 13 minutes 43.9 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 3 14:39:59 2017.