Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039600/Gau-61472.inp" -scrdir="/home/scan-user-1/run/10039600/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 61473. 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 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.403699.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92879 -0.13932 0. C -2.08182 -0.55529 0.57576 C -3.06293 0.39335 1.09764 C -2.7624 1.81532 0.96523 C -1.51746 2.19751 0.30805 C -0.63719 1.27193 -0.14164 H -4.53679 -1.09614 1.5769 H -0.18961 -0.8485 -0.37299 H -2.31023 -1.61449 0.68712 C -4.27898 -0.04487 1.55706 C -3.69075 2.76539 1.30273 H -1.32022 3.26506 0.20354 H 0.29973 1.55352 -0.61695 H -3.58139 3.80495 1.01651 S -5.63192 0.83154 -0.15264 O -6.90275 0.34869 0.28395 O -5.10719 2.18653 -0.10253 H -4.51507 2.59215 1.9849 H -4.89471 0.53059 2.2405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928793 -0.139319 0.000000 2 6 0 -2.081816 -0.555292 0.575764 3 6 0 -3.062927 0.393352 1.097639 4 6 0 -2.762404 1.815322 0.965233 5 6 0 -1.517458 2.197512 0.308046 6 6 0 -0.637193 1.271933 -0.141636 7 1 0 -4.536786 -1.096137 1.576896 8 1 0 -0.189609 -0.848500 -0.372987 9 1 0 -2.310233 -1.614491 0.687119 10 6 0 -4.278984 -0.044875 1.557061 11 6 0 -3.690746 2.765386 1.302729 12 1 0 -1.320218 3.265064 0.203543 13 1 0 0.299725 1.553518 -0.616945 14 1 0 -3.581393 3.804952 1.016514 15 16 0 -5.631919 0.831535 -0.152640 16 8 0 -6.902754 0.348688 0.283954 17 8 0 -5.107194 2.186528 -0.102525 18 1 0 -4.515069 2.592147 1.984895 19 1 0 -4.894708 0.530587 2.240504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848583 2.496937 1.459399 0.000000 5 C 2.429444 2.822783 2.503383 1.458717 0.000000 6 C 1.448007 2.437283 2.862148 2.457021 1.354170 7 H 4.052125 2.705856 2.149541 3.463980 4.644830 8 H 1.090161 2.136948 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695557 2.459881 1.371826 2.471964 3.770194 11 C 4.214593 3.760856 2.462268 1.370527 2.456635 12 H 3.432851 3.913272 3.476086 2.182160 1.090638 13 H 2.180728 3.397259 3.948824 3.456655 2.138338 14 H 4.860747 4.631924 3.451725 2.152208 2.710280 15 S 4.804711 3.880347 2.890488 3.232892 4.359692 16 O 6.000583 4.913632 3.925347 4.444958 5.693869 17 O 4.783211 4.138909 2.972356 2.603064 3.613156 18 H 4.925656 4.220514 2.780403 2.171406 3.457345 19 H 4.604032 3.444249 2.163422 2.797066 4.233066 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179470 4.770882 0.000000 9 H 3.437636 2.453147 2.491508 0.000000 10 C 4.228735 1.082593 4.592808 2.663921 0.000000 11 C 3.693342 3.962614 5.303410 4.633370 2.882408 12 H 2.135004 5.590392 4.304889 5.002403 4.641336 13 H 1.087669 5.935103 2.463464 4.306825 5.314672 14 H 4.052877 5.024687 5.923641 5.576263 3.949683 15 S 5.014116 2.811855 5.699983 4.209731 2.349810 16 O 6.347501 3.058925 6.850631 5.010775 2.942764 17 O 4.562776 3.731181 5.785083 4.784796 2.901606 18 H 4.615520 3.710845 6.008932 4.923548 2.681914 19 H 4.934635 1.792963 5.556093 3.700524 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495357 0.000000 14 H 1.083778 2.462786 4.774958 0.000000 15 S 3.102585 4.963839 5.993433 3.796418 0.000000 16 O 4.146725 6.298922 7.357917 4.849108 1.427858 17 O 2.077532 3.949444 5.468099 2.489902 1.453910 18 H 1.083914 3.719288 5.570508 1.811190 2.985995 19 H 2.706155 4.939995 6.016106 3.734222 2.522140 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 3.691524 2.207365 0.000000 19 H 2.809524 2.876991 2.111751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111975 0.6907838 0.5919029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3097532285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776186305E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.48D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221117 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543365 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852232 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801921 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821442 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204440 4 C -0.142478 5 C -0.069813 6 C -0.221117 7 H 0.176671 8 H 0.141271 9 H 0.160579 10 C -0.543365 11 C -0.089284 12 H 0.143322 13 H 0.154480 14 H 0.147768 15 S 1.198079 16 O -0.633085 17 O -0.638719 18 H 0.147592 19 H 0.178558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099176 3 C 0.204440 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188136 11 C 0.206076 15 S 1.198079 16 O -0.633085 17 O -0.638719 APT charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204440 4 C -0.142478 5 C -0.069813 6 C -0.221117 7 H 0.176671 8 H 0.141271 9 H 0.160579 10 C -0.543365 11 C -0.089284 12 H 0.143322 13 H 0.154480 14 H 0.147768 15 S 1.198079 16 O -0.633085 17 O -0.638719 18 H 0.147592 19 H 0.178558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099176 3 C 0.204440 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188136 11 C 0.206076 15 S 1.198079 16 O -0.633085 17 O -0.638719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5584 Z= -0.3824 Tot= 2.8980 N-N= 3.373097532285D+02 E-N=-6.031366645154D+02 KE=-3.430460689815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.235 14.943 106.592 -18.836 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005705 -0.000006303 0.000002955 2 6 0.000008548 -0.000003648 -0.000008803 3 6 -0.000036669 -0.000013541 0.000007096 4 6 -0.000010314 0.000020922 0.000005588 5 6 0.000005251 -0.000001953 -0.000004847 6 6 -0.000001551 0.000007617 0.000000244 7 1 -0.000008338 0.000010094 -0.000011018 8 1 0.000000129 0.000000095 0.000000283 9 1 -0.000000152 0.000000348 0.000000238 10 6 0.000031851 0.000009961 0.000008639 11 6 0.000025889 -0.000004205 0.000009759 12 1 0.000000019 0.000000114 -0.000000002 13 1 0.000000078 -0.000000042 0.000000009 14 1 0.000001498 0.000000239 0.000000910 15 16 0.000015125 0.000001357 0.000027423 16 8 0.000005346 0.000002273 -0.000007670 17 8 -0.000021528 -0.000020794 -0.000011199 18 1 -0.000002352 -0.000001265 -0.000004178 19 1 -0.000007124 -0.000001267 -0.000015428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036669 RMS 0.000011234 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 0.2694 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 2.766837 -1.136957 -0.432396 2 6 0 1.612534 -1.553223 0.143918 3 6 0 0.632522 -0.604230 0.661457 4 6 0 0.931598 0.813281 0.528821 5 6 0 2.175019 1.198223 -0.124396 6 6 0 3.057732 0.272540 -0.573732 7 1 0 -0.849099 -2.091888 1.130090 8 1 0 3.505499 -1.847127 -0.804695 9 1 0 1.384804 -2.612449 0.255538 10 6 0 -0.594287 -1.039709 1.109728 11 6 0 -0.011830 1.761005 0.854085 12 1 0 2.372381 2.265724 -0.228534 13 1 0 3.994758 0.555969 -1.047567 14 1 0 0.093277 2.798804 0.558299 15 16 0 -1.930504 -0.169227 -0.579669 16 8 0 -3.206439 -0.647361 -0.148110 17 8 0 -1.399486 1.190591 -0.523046 18 1 0 -0.818555 1.591207 1.559129 19 1 0 -1.197391 -0.471283 1.810933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355667 0.000000 3 C 2.456748 1.459060 0.000000 4 C 2.845253 2.492421 1.454777 0.000000 5 C 2.428616 2.821141 2.499140 1.456355 0.000000 6 C 1.446124 2.436602 2.859381 2.455294 1.355719 7 H 4.053178 2.705980 2.151265 3.460117 4.641536 8 H 1.090215 2.137654 3.456644 3.934590 3.392217 9 H 2.135497 1.089165 2.182576 3.466367 3.910244 10 C 3.699292 2.463035 1.376826 2.469686 3.768350 11 C 4.215947 3.758590 2.458990 1.376239 2.460987 12 H 3.431529 3.911578 3.472150 2.181521 1.090575 13 H 2.179959 3.397546 3.946068 3.454585 2.139202 14 H 4.860002 4.628174 3.447038 2.155448 2.713223 15 S 4.798250 3.871968 2.880750 3.222684 4.351150 16 O 6.000046 4.912063 3.923631 4.440164 5.689186 17 O 4.773253 4.128634 2.958629 2.585100 3.596675 18 H 4.925859 4.219059 2.780537 2.174797 3.456903 19 H 4.603341 3.441687 2.165076 2.797590 4.231536 6 7 8 9 10 6 C 0.000000 7 H 4.874100 0.000000 8 H 2.178721 4.771355 0.000000 9 H 3.436501 2.454821 2.491417 0.000000 10 C 4.230045 1.082785 4.596214 2.668324 0.000000 11 C 3.698162 3.952465 5.304881 4.629896 2.872039 12 H 2.135802 5.586821 4.304818 5.000620 4.638744 13 H 1.087598 5.934331 2.464392 4.306834 5.315961 14 H 4.056045 5.013371 5.923317 5.571478 3.938401 15 S 5.007762 2.790939 5.693515 4.202162 2.323203 16 O 6.345645 3.045900 6.849865 5.010391 2.925650 17 O 4.551063 3.716242 5.776325 4.777193 2.878982 18 H 4.616664 3.708126 6.008931 4.921876 2.678428 19 H 4.934164 1.791986 5.554425 3.697509 1.085602 11 12 13 14 15 11 C 0.000000 12 H 2.666696 0.000000 13 H 4.595774 2.495232 0.000000 14 H 1.084235 2.469331 4.778145 0.000000 15 S 3.076159 4.956520 5.987784 3.768271 0.000000 16 O 4.124336 6.294105 7.356240 4.823193 1.429289 17 O 2.036529 3.933144 5.456715 2.446221 1.460921 18 H 1.084769 3.719245 5.570867 1.814219 2.984964 19 H 2.702632 4.939018 6.015370 3.732075 2.518664 16 17 18 19 16 O 0.000000 17 O 2.604558 0.000000 18 H 3.691591 2.198506 0.000000 19 H 2.811606 2.872303 2.112058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252032 0.6934273 0.5933128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6632335838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 6.982930 -1.887346 -0.818233 Rot= 1.000000 0.000041 0.000021 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392098414432E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.30D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.47D-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 0.000153813 0.000274249 0.000025791 2 6 -0.000257873 0.000146610 0.000250479 3 6 0.000408391 0.000327172 -0.000519848 4 6 0.000226900 -0.000728878 -0.000494299 5 6 -0.000475183 -0.000004070 0.000206143 6 6 0.000013619 -0.000244750 0.000087952 7 1 -0.000054978 0.000029856 -0.000097561 8 1 -0.000005067 0.000003400 0.000009093 9 1 -0.000004070 0.000009269 0.000010283 10 6 -0.001665518 0.000541845 -0.001624339 11 6 -0.002574850 -0.000549293 -0.001900056 12 1 -0.000025634 -0.000005541 0.000005941 13 1 -0.000005779 0.000011790 0.000018335 14 1 -0.000151785 -0.000074374 -0.000172598 15 16 0.001727752 -0.001071749 0.001881809 16 8 0.000133487 0.000379942 0.000174932 17 8 0.002262872 0.001015718 0.002061513 18 1 0.000184156 0.000056264 0.000048872 19 1 0.000109747 -0.000117458 0.000027558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574850 RMS 0.000801475 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 = 0.000003593 at pt 43 Maximum DWI gradient std dev = 0.070812175 at pt 42 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.767408 -1.135539 -0.431982 2 6 0 1.611457 -1.552098 0.145348 3 6 0 0.633602 -0.602524 0.658269 4 6 0 0.931264 0.809540 0.525622 5 6 0 2.172357 1.197743 -0.123239 6 6 0 3.057589 0.271558 -0.572929 7 1 0 -0.855137 -2.088652 1.119052 8 1 0 3.505015 -1.847084 -0.803914 9 1 0 1.384327 -2.611366 0.256706 10 6 0 -0.605225 -1.035130 1.096136 11 6 0 -0.029188 1.755387 0.838457 12 1 0 2.370057 2.265091 -0.227453 13 1 0 3.994336 0.557186 -1.045832 14 1 0 0.075400 2.792012 0.536577 15 16 0 -1.925023 -0.171550 -0.574084 16 8 0 -3.205839 -0.645290 -0.147061 17 8 0 -1.386637 1.195064 -0.510644 18 1 0 -0.815000 1.590577 1.568838 19 1 0 -1.193167 -0.475202 1.817230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357591 0.000000 3 C 2.454767 1.456358 0.000000 4 C 2.841084 2.486886 1.449180 0.000000 5 C 2.427677 2.819286 2.493890 1.453284 0.000000 6 C 1.443604 2.435763 2.855798 2.453058 1.357820 7 H 4.054252 2.705564 2.153425 3.455850 4.637823 8 H 1.090272 2.138616 3.454262 3.930586 3.392679 9 H 2.136649 1.089053 2.181808 3.461239 3.908281 10 C 3.704036 2.466766 1.383317 2.467609 3.766638 11 C 4.218106 3.756537 2.455912 1.383821 2.466298 12 H 3.429869 3.909653 3.467420 2.180797 1.090494 13 H 2.178872 3.397956 3.942515 3.451892 2.140350 14 H 4.859081 4.624265 3.442278 2.159356 2.715562 15 S 4.792533 3.863960 2.872454 3.214073 4.343586 16 O 6.000100 4.910616 3.923225 4.436739 5.685273 17 O 4.763821 4.118955 2.946022 2.568100 3.580017 18 H 4.926321 4.217870 2.781596 2.178935 3.455683 19 H 4.602299 3.438140 2.167138 2.798575 4.229765 6 7 8 9 10 6 C 0.000000 7 H 4.872660 0.000000 8 H 2.177657 4.771486 0.000000 9 H 3.435018 2.456028 2.491256 0.000000 10 C 4.231952 1.083000 4.600384 2.673477 0.000000 11 C 3.704315 3.941771 5.307143 4.626553 2.860980 12 H 2.136873 5.583013 4.304698 4.998590 4.636340 13 H 1.087527 5.933344 2.465456 4.306794 5.317843 14 H 4.059204 5.002605 5.922870 5.566697 3.927261 15 S 5.002276 2.772480 5.687315 4.194605 2.297231 16 O 6.344486 3.035150 6.849185 5.009801 2.908730 17 O 4.539591 3.704213 5.767923 4.770323 2.857641 18 H 4.617783 3.706838 6.009159 4.920880 2.676152 19 H 4.933501 1.790234 5.552060 3.693496 1.085897 11 12 13 14 15 11 C 0.000000 12 H 2.674386 0.000000 13 H 4.601627 2.494988 0.000000 14 H 1.084740 2.475245 4.780849 0.000000 15 S 3.050008 4.950261 5.982676 3.744057 0.000000 16 O 4.101904 6.290263 7.355016 4.800932 1.430828 17 O 1.994167 3.916364 5.445014 2.405092 1.470211 18 H 1.085412 3.718362 5.570826 1.817091 2.988203 19 H 2.699698 4.938269 6.014411 3.731491 2.519166 16 17 18 19 16 O 0.000000 17 O 2.613158 0.000000 18 H 3.695880 2.192588 0.000000 19 H 2.817484 2.871622 2.114746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384082 0.6958284 0.5945721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9815151084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000075 -0.000126 Rot= 1.000000 0.000030 0.000005 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463636908279E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.22D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.99D-09 Max=5.99D-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 0.000314906 0.000582731 0.000062344 2 6 -0.000513726 0.000376641 0.000569952 3 6 0.000794520 0.000660550 -0.001168431 4 6 0.000316082 -0.001518618 -0.001138447 5 6 -0.000998622 -0.000076485 0.000495826 6 6 0.000018733 -0.000511076 0.000221815 7 1 -0.000134679 0.000071909 -0.000245621 8 1 -0.000016045 0.000003497 0.000016224 9 1 -0.000012108 0.000025455 0.000025839 10 6 -0.003873154 0.001428198 -0.004101231 11 6 -0.006117138 -0.001611685 -0.004884786 12 1 -0.000059693 -0.000016051 0.000024118 13 1 -0.000012111 0.000030683 0.000039960 14 1 -0.000422945 -0.000159251 -0.000499935 15 16 0.004306014 -0.002398767 0.004550534 16 8 0.000241253 0.000818006 0.000453738 17 8 0.005657243 0.002428284 0.005256605 18 1 0.000294451 0.000064074 0.000183738 19 1 0.000217019 -0.000198096 0.000137761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117138 RMS 0.001959472 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 = 0.000005201 at pt 68 Maximum DWI gradient std dev = 0.039084645 at pt 20 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53838 # 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 2.768177 -1.133961 -0.431734 2 6 0 1.610264 -1.550925 0.146928 3 6 0 0.635370 -0.600696 0.654975 4 6 0 0.931588 0.805438 0.522378 5 6 0 2.169704 1.197307 -0.121807 6 6 0 3.057579 0.270246 -0.572224 7 1 0 -0.860005 -2.085697 1.109919 8 1 0 3.504391 -1.847130 -0.803467 9 1 0 1.383810 -2.610284 0.257628 10 6 0 -0.616363 -1.030531 1.083204 11 6 0 -0.047186 1.749908 0.822883 12 1 0 2.367920 2.264417 -0.226466 13 1 0 3.993827 0.558350 -1.044489 14 1 0 0.059445 2.785880 0.517255 15 16 0 -1.920010 -0.174197 -0.568907 16 8 0 -3.205502 -0.643596 -0.145972 17 8 0 -1.373530 1.200646 -0.498392 18 1 0 -0.809780 1.591080 1.579719 19 1 0 -1.187417 -0.479981 1.825176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359952 0.000000 3 C 2.452381 1.453088 0.000000 4 C 2.836309 2.480727 1.443100 0.000000 5 C 2.426733 2.817440 2.488048 1.449643 0.000000 6 C 1.440586 2.434864 2.851605 2.450391 1.360382 7 H 4.055391 2.704729 2.156003 3.451619 4.634048 8 H 1.090324 2.139791 3.451366 3.925976 3.393324 9 H 2.138042 1.088935 2.180938 3.455684 3.906322 10 C 3.709561 2.470888 1.391033 2.466062 3.765300 11 C 4.221022 3.754937 2.453449 1.392956 2.472328 12 H 3.428019 3.907723 3.462303 2.180009 1.090398 13 H 2.177522 3.398512 3.938375 3.448685 2.141736 14 H 4.858288 4.620612 3.437958 2.163981 2.717565 15 S 4.787386 3.856246 2.865267 3.206587 4.336667 16 O 6.000579 4.909240 3.923729 4.434175 5.681755 17 O 4.754847 4.109818 2.934411 2.551809 3.563191 18 H 4.926821 4.216835 2.783432 2.183476 3.453632 19 H 4.600875 3.433723 2.169446 2.799959 4.227801 6 7 8 9 10 6 C 0.000000 7 H 4.871092 0.000000 8 H 2.176327 4.771363 0.000000 9 H 3.433309 2.456887 2.491022 0.000000 10 C 4.234420 1.083259 4.605103 2.679158 0.000000 11 C 3.711507 3.931276 5.310122 4.623693 2.850012 12 H 2.138199 5.579330 4.304569 4.996552 4.634422 13 H 1.087473 5.932296 2.466571 4.306732 5.320289 14 H 4.062535 4.992885 5.922562 5.562368 3.916887 15 S 4.997393 2.756066 5.681360 4.187231 2.272064 16 O 6.343736 3.026264 6.848610 5.009245 2.892099 17 O 4.528335 3.694648 5.759872 4.764208 2.837763 18 H 4.618650 3.707011 6.009404 4.920490 2.675216 19 H 4.932582 1.788048 5.549047 3.688713 1.086154 11 12 13 14 15 11 C 0.000000 12 H 2.683019 0.000000 13 H 4.608326 2.494674 0.000000 14 H 1.085365 2.480747 4.783336 0.000000 15 S 3.024356 4.944740 5.977982 3.722908 0.000000 16 O 4.079523 6.286975 7.354070 4.781323 1.432375 17 O 1.951062 3.899230 5.433165 2.365992 1.481151 18 H 1.086083 3.716647 5.570246 1.819870 2.994229 19 H 2.697615 4.937751 6.013185 3.732448 2.522267 16 17 18 19 16 O 0.000000 17 O 2.623271 0.000000 18 H 3.702873 2.188331 0.000000 19 H 2.825750 2.873693 2.119470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507561 0.6980501 0.5957027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2701673169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000069 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609177745395E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=7.18D-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 0.000587409 0.001034505 0.000070409 2 6 -0.000863954 0.000707087 0.001035113 3 6 0.001416795 0.001083039 -0.002065305 4 6 0.000577505 -0.002594437 -0.002007954 5 6 -0.001673348 -0.000181175 0.000977239 6 6 0.000062315 -0.000959491 0.000375563 7 1 -0.000221704 0.000136268 -0.000413443 8 1 -0.000035609 0.000000374 0.000016381 9 1 -0.000025401 0.000049154 0.000039135 10 6 -0.006837534 0.002696802 -0.007291429 11 6 -0.011090252 -0.003085038 -0.009003781 12 1 -0.000102499 -0.000032805 0.000044789 13 1 -0.000024728 0.000055701 0.000055603 14 1 -0.000729562 -0.000276173 -0.000865170 15 16 0.007470243 -0.004544772 0.007871422 16 8 0.000234364 0.001234264 0.000854802 17 8 0.010408155 0.004894861 0.009563203 18 1 0.000464100 0.000104413 0.000411934 19 1 0.000383704 -0.000322579 0.000331488 ------------------------------------------------------------------- Cartesian Forces: Max 0.011090252 RMS 0.003541122 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016322430 at pt 11 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80760 # 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 2.769123 -1.132257 -0.431614 2 6 0 1.608952 -1.549732 0.148628 3 6 0 0.637647 -0.598905 0.651567 4 6 0 0.932448 0.801177 0.519068 5 6 0 2.167062 1.196938 -0.120142 6 6 0 3.057679 0.268656 -0.571595 7 1 0 -0.864182 -2.082934 1.101996 8 1 0 3.503658 -1.847250 -0.803270 9 1 0 1.383281 -2.609245 0.258331 10 6 0 -0.627613 -1.025946 1.070889 11 6 0 -0.065646 1.744577 0.807406 12 1 0 2.365948 2.263736 -0.225586 13 1 0 3.993241 0.559472 -1.043496 14 1 0 0.045186 2.780384 0.500126 15 16 0 -1.915364 -0.177133 -0.564042 16 8 0 -3.205363 -0.642187 -0.144863 17 8 0 -1.360277 1.207149 -0.486283 18 1 0 -0.803238 1.592585 1.591006 19 1 0 -1.180622 -0.485368 1.833982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362705 0.000000 3 C 2.449681 1.449294 0.000000 4 C 2.831137 2.474198 1.436904 0.000000 5 C 2.425828 2.815656 2.481874 1.445506 0.000000 6 C 1.437156 2.433941 2.846989 2.447393 1.363347 7 H 4.056680 2.703628 2.158869 3.447576 4.630294 8 H 1.090360 2.141154 3.448033 3.920952 3.394146 9 H 2.139644 1.088820 2.179924 3.449958 3.904431 10 C 3.715728 2.475306 1.399671 2.465092 3.764304 11 C 4.224601 3.753763 2.451696 1.403329 2.478959 12 H 3.426043 3.905845 3.457042 2.179108 1.090290 13 H 2.175962 3.399226 3.933839 3.445066 2.143332 14 H 4.857647 4.617231 3.434173 2.169067 2.719264 15 S 4.782700 3.848731 2.858926 3.200039 4.330280 16 O 6.001407 4.907892 3.924907 4.432334 5.678552 17 O 4.746341 4.101198 2.923736 2.536164 3.546306 18 H 4.927223 4.215836 2.785916 2.188147 3.450689 19 H 4.599117 3.428558 2.171888 2.801653 4.225605 6 7 8 9 10 6 C 0.000000 7 H 4.869484 0.000000 8 H 2.174770 4.771123 0.000000 9 H 3.431428 2.457613 2.490709 0.000000 10 C 4.237350 1.083584 4.610251 2.685290 0.000000 11 C 3.719563 3.921005 5.313701 4.621324 2.839195 12 H 2.139757 5.575819 4.304452 4.994572 4.632955 13 H 1.087446 5.931273 2.467734 4.306670 5.323201 14 H 4.066016 4.984080 5.922404 5.558513 3.907247 15 S 4.992989 2.740938 5.675590 4.180015 2.247618 16 O 6.343299 3.018532 6.848112 5.008746 2.875781 17 O 4.517343 3.686921 5.752190 4.758826 2.819272 18 H 4.619125 3.708407 6.009524 4.920596 2.675458 19 H 4.931384 1.785541 5.545475 3.683358 1.086441 11 12 13 14 15 11 C 0.000000 12 H 2.692442 0.000000 13 H 4.615720 2.494308 0.000000 14 H 1.086094 2.485864 4.785641 0.000000 15 S 2.999216 4.939841 5.973615 3.704473 0.000000 16 O 4.057251 6.284140 7.353328 4.764040 1.433905 17 O 1.907493 3.881892 5.421266 2.328819 1.493454 18 H 1.086818 3.714053 5.569033 1.822281 3.002159 19 H 2.696235 4.937362 6.011690 3.734556 2.526930 16 17 18 19 16 O 0.000000 17 O 2.634569 0.000000 18 H 3.711826 2.184945 0.000000 19 H 2.835489 2.877589 2.125875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623132 0.7001221 0.5967175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5348397929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.850058686473E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.80D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991135 0.001628373 0.000044283 2 6 -0.001323636 0.001100304 0.001646977 3 6 0.002299023 0.001481820 -0.003208460 4 6 0.001050457 -0.003852795 -0.003112710 5 6 -0.002472532 -0.000269556 0.001650790 6 6 0.000151100 -0.001609229 0.000545635 7 1 -0.000307100 0.000203699 -0.000582621 8 1 -0.000063221 -0.000006486 0.000009059 9 1 -0.000040635 0.000075395 0.000046538 10 6 -0.010438483 0.004216259 -0.010935786 11 6 -0.017306353 -0.004846988 -0.014032045 12 1 -0.000149858 -0.000052892 0.000063721 13 1 -0.000044108 0.000085884 0.000062488 14 1 -0.001034583 -0.000399517 -0.001220423 15 16 0.010968990 -0.007578542 0.011598225 16 8 0.000105807 0.001613298 0.001364523 17 8 0.016293991 0.008509074 0.014755023 18 1 0.000706372 0.000194060 0.000705025 19 1 0.000613633 -0.000492161 0.000599758 ------------------------------------------------------------------- Cartesian Forces: Max 0.017306353 RMS 0.005474656 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 = 0.000004002 at pt 69 Maximum DWI gradient std dev = 0.008411106 at pt 15 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07684 # 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 2.770216 -1.130475 -0.431578 2 6 0 1.607551 -1.548549 0.150421 3 6 0 0.640196 -0.597323 0.648064 4 6 0 0.933639 0.796994 0.515672 5 6 0 2.164448 1.196646 -0.118297 6 6 0 3.057860 0.266863 -0.571009 7 1 0 -0.867967 -2.080335 1.094776 8 1 0 3.502841 -1.847427 -0.803253 9 1 0 1.382779 -2.608279 0.258850 10 6 0 -0.638852 -1.021408 1.059099 11 6 0 -0.084416 1.739315 0.791981 12 1 0 2.364103 2.263074 -0.224811 13 1 0 3.992590 0.560579 -1.042783 14 1 0 0.032316 2.775405 0.484862 15 16 0 -1.910977 -0.180320 -0.559409 16 8 0 -3.205375 -0.640968 -0.143732 17 8 0 -1.346928 1.214422 -0.474259 18 1 0 -0.795656 1.594949 1.602099 19 1 0 -1.173140 -0.491179 1.843076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365759 0.000000 3 C 2.446807 1.445080 0.000000 4 C 2.825851 2.467618 1.430999 0.000000 5 C 2.424993 2.813972 2.475677 1.441016 0.000000 6 C 1.433435 2.433019 2.842192 2.444223 1.366612 7 H 4.058123 2.702368 2.161812 3.443860 4.626628 8 H 1.090368 2.142649 3.444390 3.915779 3.395121 9 H 2.141395 1.088717 2.178729 3.444353 3.902652 10 C 3.722332 2.479900 1.408816 2.464676 3.763577 11 C 4.228678 3.752919 2.450643 1.414479 2.486058 12 H 3.424012 3.904055 3.451903 2.178057 1.090173 13 H 2.174266 3.400083 3.929153 3.441199 2.145078 14 H 4.857145 4.614087 3.430954 2.174268 2.720710 15 S 4.778358 3.841348 2.853132 3.194180 4.324315 16 O 6.002512 4.906576 3.926481 4.431025 5.675602 17 O 4.738273 4.093065 2.913878 2.520951 3.529417 18 H 4.927395 4.214779 2.788891 2.192606 3.446828 19 H 4.597043 3.422770 2.174283 2.803553 4.223177 6 7 8 9 10 6 C 0.000000 7 H 4.867884 0.000000 8 H 2.173056 4.770820 0.000000 9 H 3.429432 2.458324 2.490305 0.000000 10 C 4.240587 1.084017 4.615657 2.691757 0.000000 11 C 3.728237 3.910929 5.317697 4.619357 2.828488 12 H 2.141497 5.572503 4.304363 4.992695 4.631845 13 H 1.087456 5.930312 2.468952 4.306625 5.326429 14 H 4.069590 4.976014 5.922361 5.555078 3.898205 15 S 4.988932 2.726583 5.669932 4.172932 2.223802 16 O 6.343093 3.011503 6.847676 5.008347 2.859820 17 O 4.506593 3.680583 5.744860 4.754134 2.802051 18 H 4.619069 3.710838 6.009389 4.921080 2.676707 19 H 4.929888 1.782835 5.541413 3.677582 1.086842 11 12 13 14 15 11 C 0.000000 12 H 2.702486 0.000000 13 H 4.623608 2.493900 0.000000 14 H 1.086937 2.490652 4.787789 0.000000 15 S 2.974488 4.935427 5.969479 3.688252 0.000000 16 O 4.035058 6.281649 7.352734 4.748619 1.435426 17 O 1.863549 3.864408 5.409360 2.293229 1.506886 18 H 1.087656 3.710535 5.567102 1.824071 3.011252 19 H 2.695408 4.937018 6.009920 3.737438 2.532384 16 17 18 19 16 O 0.000000 17 O 2.646799 0.000000 18 H 3.722095 2.181735 0.000000 19 H 2.846018 2.882589 2.133658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731809 0.7020813 0.5976345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7820803519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119961210896E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001477905 0.002267007 0.000006820 2 6 -0.001829568 0.001480705 0.002329327 3 6 0.003203959 0.001659164 -0.004479025 4 6 0.001578209 -0.004969516 -0.004370065 5 6 -0.003286628 -0.000306488 0.002432028 6 6 0.000268763 -0.002355658 0.000733652 7 1 -0.000398780 0.000268909 -0.000759233 8 1 -0.000094744 -0.000016768 -0.000003156 9 1 -0.000052219 0.000097584 0.000047716 10 6 -0.014175610 0.005777931 -0.014592671 11 6 -0.023996737 -0.006746690 -0.019419378 12 1 -0.000195615 -0.000071478 0.000079004 13 1 -0.000068674 0.000118882 0.000061282 14 1 -0.001306119 -0.000511406 -0.001522548 15 16 0.014516912 -0.011160732 0.015395398 16 8 -0.000088009 0.001979481 0.001927273 17 8 0.022591589 0.012845894 0.020288176 18 1 0.000989264 0.000324413 0.000978480 19 1 0.000866102 -0.000681233 0.000866919 ------------------------------------------------------------------- Cartesian Forces: Max 0.023996737 RMS 0.007542325 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 = 0.000001664 at pt 25 Maximum DWI gradient std dev = 0.005526986 at pt 12 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34610 # 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 2.771410 -1.128674 -0.431578 2 6 0 1.606113 -1.547406 0.152274 3 6 0 0.642752 -0.596086 0.644484 4 6 0 0.934924 0.793113 0.512171 5 6 0 2.161888 1.196431 -0.116327 6 6 0 3.058088 0.264962 -0.570428 7 1 0 -0.871663 -2.077845 1.087769 8 1 0 3.501962 -1.847654 -0.803350 9 1 0 1.382339 -2.607408 0.259233 10 6 0 -0.649961 -1.016915 1.047691 11 6 0 -0.103351 1.734006 0.776523 12 1 0 2.362352 2.262450 -0.224114 13 1 0 3.991883 0.561693 -1.042275 14 1 0 0.020497 2.770793 0.471081 15 16 0 -1.906729 -0.183714 -0.554908 16 8 0 -3.205479 -0.639840 -0.142575 17 8 0 -1.333523 1.222304 -0.462242 18 1 0 -0.787357 1.597999 1.612449 19 1 0 -1.165341 -0.497220 1.851914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368991 0.000000 3 C 2.443920 1.440605 0.000000 4 C 2.820746 2.461311 1.425744 0.000000 5 C 2.424255 2.812414 2.469763 1.436355 0.000000 6 C 1.429575 2.432120 2.837475 2.441064 1.370043 7 H 4.059720 2.701091 2.164616 3.440562 4.623112 8 H 1.090345 2.144204 3.440600 3.910746 3.396211 9 H 2.143220 1.088632 2.177343 3.439143 3.901017 10 C 3.729143 2.484565 1.418020 2.464720 3.763023 11 C 4.233048 3.752281 2.450190 1.425894 2.493486 12 H 3.422001 3.902380 3.447132 2.176837 1.090046 13 H 2.172520 3.401050 3.924574 3.437274 2.146893 14 H 4.856764 4.611144 3.428286 2.179238 2.721988 15 S 4.774217 3.834035 2.847534 3.188706 4.318658 16 O 6.003806 4.905306 3.928137 4.430010 5.672849 17 O 4.730593 4.085386 2.904660 2.505900 3.512581 18 H 4.927232 4.213595 2.792164 2.196521 3.442088 19 H 4.594679 3.416522 2.176433 2.805527 4.220531 6 7 8 9 10 6 C 0.000000 7 H 4.866344 0.000000 8 H 2.171272 4.770526 0.000000 9 H 3.427387 2.459154 2.489801 0.000000 10 C 4.243955 1.084587 4.621142 2.698440 0.000000 11 C 3.737254 3.900946 5.321895 4.617655 2.817780 12 H 2.143348 5.569385 4.304321 4.990949 4.630957 13 H 1.087502 5.929445 2.470235 4.306604 5.329791 14 H 4.073191 4.968454 5.922400 5.551985 3.889566 15 S 4.985074 2.712468 5.664307 4.165945 2.200459 16 O 6.343028 3.004714 6.847278 5.008079 2.844221 17 O 4.496049 3.675164 5.737849 4.750066 2.785903 18 H 4.618375 3.714057 6.008899 4.921811 2.678732 19 H 4.928084 1.780039 5.536950 3.671540 1.087416 11 12 13 14 15 11 C 0.000000 12 H 2.712972 0.000000 13 H 4.631768 2.493457 0.000000 14 H 1.087916 2.495194 4.789808 0.000000 15 S 2.950005 4.931349 5.965466 3.673685 0.000000 16 O 4.012865 6.279385 7.352221 4.734544 1.436948 17 O 1.819258 3.846830 5.397480 2.258823 1.521196 18 H 1.088639 3.706093 5.564406 1.825047 3.020750 19 H 2.694931 4.936627 6.007876 3.740697 2.537860 16 17 18 19 16 O 0.000000 17 O 2.659696 0.000000 18 H 3.733007 2.178023 0.000000 19 H 2.856657 2.887968 2.142465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835233 0.7039720 0.5984781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0198485612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165651556538E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001949351 0.002804659 -0.000000581 2 6 -0.002266954 0.001760882 0.002959431 3 6 0.003783000 0.001479946 -0.005694780 4 6 0.001886044 -0.005601978 -0.005628106 5 6 -0.003963632 -0.000283223 0.003181646 6 6 0.000381806 -0.003018672 0.000944168 7 1 -0.000503748 0.000328165 -0.000947920 8 1 -0.000124039 -0.000029142 -0.000015574 9 1 -0.000054779 0.000110041 0.000045271 10 6 -0.017406665 0.007163994 -0.017818253 11 6 -0.030082794 -0.008619623 -0.024450805 12 1 -0.000233275 -0.000083794 0.000091206 13 1 -0.000095070 0.000151276 0.000056003 14 1 -0.001516031 -0.000599820 -0.001739904 15 16 0.017846545 -0.014728395 0.018919278 16 8 -0.000261594 0.002373209 0.002468548 17 8 0.028323972 0.017176206 0.025437232 18 1 0.001255072 0.000467782 0.001143098 19 1 0.001082792 -0.000851512 0.001050042 ------------------------------------------------------------------- Cartesian Forces: Max 0.030082794 RMS 0.009451500 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 = 0.000004930 at pt 27 Maximum DWI gradient std dev = 0.004465758 at pt 25 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61538 # 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 2.772662 -1.126909 -0.431570 2 6 0 1.604687 -1.546331 0.154152 3 6 0 0.645086 -0.595267 0.640835 4 6 0 0.936080 0.789682 0.508546 5 6 0 2.159414 1.196286 -0.114279 6 6 0 3.058339 0.263040 -0.569814 7 1 0 -0.875524 -2.075399 1.080582 8 1 0 3.501048 -1.847922 -0.803502 9 1 0 1.381995 -2.606648 0.259533 10 6 0 -0.660859 -1.012455 1.036510 11 6 0 -0.122317 1.728544 0.760959 12 1 0 2.360673 2.261877 -0.223454 13 1 0 3.991125 0.562835 -1.041893 14 1 0 0.009462 2.766423 0.458451 15 16 0 -1.902503 -0.187279 -0.550438 16 8 0 -3.205621 -0.638713 -0.141391 17 8 0 -1.320111 1.230650 -0.450168 18 1 0 -0.778664 1.601547 1.621623 19 1 0 -1.157545 -0.503327 1.860059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372279 0.000000 3 C 2.441163 1.436042 0.000000 4 C 2.816057 2.455522 1.421359 0.000000 5 C 2.423630 2.811000 2.464355 1.431706 0.000000 6 C 1.425721 2.431266 2.833046 2.438072 1.373509 7 H 4.061465 2.699932 2.167123 3.437706 4.619790 8 H 1.090293 2.145750 3.436826 3.906084 3.397384 9 H 2.145042 1.088563 2.175794 3.434517 3.899541 10 C 3.735964 2.489233 1.426919 2.465089 3.762551 11 C 4.237528 3.751741 2.450190 1.437142 2.501127 12 H 3.420076 3.900839 3.442892 2.175465 1.089912 13 H 2.170802 3.402086 3.920299 3.433455 2.148695 14 H 4.856485 4.608382 3.426111 2.183720 2.723168 15 S 4.770137 3.826729 2.841795 3.183309 4.313195 16 O 6.005198 4.904098 3.929594 4.429043 5.670234 17 O 4.723264 4.078145 2.895904 2.490780 3.495868 18 H 4.926661 4.212240 2.795532 2.199639 3.436552 19 H 4.592052 3.409971 2.178174 2.807442 4.217690 6 7 8 9 10 6 C 0.000000 7 H 4.864913 0.000000 8 H 2.169508 4.770315 0.000000 9 H 3.425355 2.460231 2.489196 0.000000 10 C 4.247305 1.085298 4.626567 2.705253 0.000000 11 C 3.746362 3.890946 5.326108 4.616088 2.806961 12 H 2.145239 5.566457 4.304342 4.989351 4.630164 13 H 1.087577 5.928697 2.471590 4.306610 5.333128 14 H 4.076752 4.961198 5.922490 5.549171 3.881160 15 S 4.981277 2.698131 5.658635 4.159006 2.177384 16 O 6.343019 2.997771 6.846896 5.007966 2.828948 17 O 4.485689 3.670260 5.731146 4.746568 2.770622 18 H 4.616989 3.717800 6.007995 4.922666 2.681277 19 H 4.925980 1.777225 5.532177 3.665365 1.088182 11 12 13 14 15 11 C 0.000000 12 H 2.723739 0.000000 13 H 4.639995 2.492981 0.000000 14 H 1.089068 2.499551 4.791708 0.000000 15 S 2.925611 4.927470 5.961464 3.660303 0.000000 16 O 3.990602 6.277243 7.351719 4.721389 1.438481 17 O 1.774665 3.829230 5.385661 2.225298 1.536150 18 H 1.089799 3.700781 5.560946 1.825115 3.029978 19 H 2.694618 4.936116 6.005566 3.744019 2.542705 16 17 18 19 16 O 0.000000 17 O 2.673015 0.000000 18 H 3.743943 2.173258 0.000000 19 H 2.866835 2.893139 2.151953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935177 0.7058356 0.5992725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2556333053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220419562900E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313956 0.003131550 0.000057142 2 6 -0.002541647 0.001882098 0.003432481 3 6 0.003811306 0.000971288 -0.006715256 4 6 0.001773478 -0.005619271 -0.006746937 5 6 -0.004396863 -0.000212279 0.003777386 6 6 0.000460142 -0.003448420 0.001178901 7 1 -0.000621716 0.000378175 -0.001143328 8 1 -0.000145721 -0.000041511 -0.000023381 9 1 -0.000045754 0.000110187 0.000043401 10 6 -0.019684062 0.008219928 -0.020330834 11 6 -0.034652176 -0.010280019 -0.028491446 12 1 -0.000258553 -0.000087533 0.000102734 13 1 -0.000119352 0.000179805 0.000051925 14 1 -0.001644705 -0.000657452 -0.001857918 15 16 0.020771955 -0.017785580 0.021934349 16 8 -0.000335589 0.002828029 0.002926764 17 8 0.032646588 0.020810877 0.029549263 18 1 0.001450202 0.000593442 0.001152529 19 1 0.001218507 -0.000973313 0.001102225 ------------------------------------------------------------------- Cartesian Forces: Max 0.034652176 RMS 0.010958579 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 = 0.000006883 at pt 28 Maximum DWI gradient std dev = 0.003725713 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88466 # 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 2.773938 -1.125222 -0.431512 2 6 0 1.603313 -1.545348 0.156030 3 6 0 0.647036 -0.594869 0.637098 4 6 0 0.936937 0.786760 0.504770 5 6 0 2.157039 1.196202 -0.112188 6 6 0 3.058592 0.261169 -0.569137 7 1 0 -0.879742 -2.072943 1.072930 8 1 0 3.500123 -1.848228 -0.803661 9 1 0 1.381775 -2.606007 0.259803 10 6 0 -0.671522 -1.008010 1.025399 11 6 0 -0.141189 1.722875 0.745260 12 1 0 2.359051 2.261366 -0.222787 13 1 0 3.990320 0.564019 -1.041566 14 1 0 -0.000945 2.762233 0.446737 15 16 0 -1.898194 -0.190998 -0.545904 16 8 0 -3.205748 -0.637511 -0.140173 17 8 0 -1.306765 1.239340 -0.438016 18 1 0 -0.769858 1.605431 1.629338 19 1 0 -1.149995 -0.509395 1.867210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375526 0.000000 3 C 2.438630 1.431538 0.000000 4 C 2.811916 2.450388 1.417904 0.000000 5 C 2.423127 2.809742 2.459569 1.427210 0.000000 6 C 1.421988 2.430474 2.829029 2.435352 1.376912 7 H 4.063360 2.699005 2.169263 3.435263 4.616693 8 H 1.090219 2.147238 3.433191 3.901932 3.398612 9 H 2.146802 1.088507 2.174137 3.430562 3.898232 10 C 3.742662 2.493874 1.435290 2.465643 3.762102 11 C 4.241982 3.751234 2.450497 1.447931 2.508875 12 H 3.418285 3.899450 3.439255 2.173984 1.089777 13 H 2.169167 3.403155 3.916438 3.429856 2.150422 14 H 4.856295 4.605801 3.424361 2.187575 2.724287 15 S 4.765991 3.819362 2.835630 3.177718 4.307824 16 O 6.006611 4.902955 3.930637 4.427905 5.667695 17 O 4.716284 4.071355 2.887479 2.475455 3.479363 18 H 4.925653 4.210698 2.798829 2.201823 3.430322 19 H 4.589185 3.403240 2.179404 2.809190 4.214683 6 7 8 9 10 6 C 0.000000 7 H 4.863634 0.000000 8 H 2.167835 4.770253 0.000000 9 H 3.423384 2.461664 2.488491 0.000000 10 C 4.250542 1.086139 4.631852 2.712150 0.000000 11 C 3.755372 3.880858 5.330205 4.614575 2.795972 12 H 2.147115 5.563712 4.304442 4.987914 4.629379 13 H 1.087669 5.928083 2.473020 4.306639 5.336327 14 H 4.080206 4.954122 5.922611 5.546608 3.872887 15 S 4.977421 2.683204 5.652847 4.152063 2.154350 16 O 6.342995 2.990382 6.846514 5.008026 2.813917 17 O 4.475528 3.665587 5.724766 4.743616 2.756030 18 H 4.614906 3.721840 6.006661 4.923551 2.684117 19 H 4.923592 1.774429 5.527172 3.659153 1.089128 11 12 13 14 15 11 C 0.000000 12 H 2.734646 0.000000 13 H 4.648124 2.492473 0.000000 14 H 1.090436 2.503739 4.793473 0.000000 15 S 2.901220 4.923680 5.957375 3.647802 0.000000 16 O 3.968241 6.275133 7.351161 4.708873 1.440031 17 O 1.729889 3.811701 5.373959 2.192523 1.551546 18 H 1.091151 3.694683 5.556758 1.824271 3.038416 19 H 2.694344 4.935444 6.003002 3.747213 2.546428 16 17 18 19 16 O 0.000000 17 O 2.686525 0.000000 18 H 3.754399 2.167082 0.000000 19 H 2.876129 2.897709 2.161845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033187 0.7077066 0.6000380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4953120300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281576304259E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002524475 0.003214746 0.000194430 2 6 -0.002622526 0.001831920 0.003699728 3 6 0.003278090 0.000283625 -0.007491353 4 6 0.001212205 -0.005128979 -0.007649252 5 6 -0.004563880 -0.000115052 0.004157667 6 6 0.000488959 -0.003584828 0.001434679 7 1 -0.000744693 0.000415262 -0.001331391 8 1 -0.000156518 -0.000051696 -0.000023284 9 1 -0.000025796 0.000098696 0.000045926 10 6 -0.020880204 0.008875350 -0.022042316 11 6 -0.037195023 -0.011524125 -0.031109519 12 1 -0.000270147 -0.000083167 0.000116351 13 1 -0.000138390 0.000202164 0.000053407 14 1 -0.001681822 -0.000679009 -0.001876910 15 16 0.023194392 -0.020069663 0.024329322 16 8 -0.000265274 0.003355885 0.003272716 17 8 0.035044928 0.023314366 0.032179227 18 1 0.001545070 0.000680013 0.001016472 19 1 0.001256155 -0.001035509 0.001024099 ------------------------------------------------------------------- Cartesian Forces: Max 0.037195023 RMS 0.011928811 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003122857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15394 # 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 2.775213 -1.123638 -0.431370 2 6 0 1.602013 -1.544477 0.157894 3 6 0 0.648497 -0.594857 0.633226 4 6 0 0.937374 0.784330 0.500797 5 6 0 2.154763 1.196173 -0.110070 6 6 0 3.058832 0.259398 -0.568362 7 1 0 -0.884463 -2.070440 1.064604 8 1 0 3.499213 -1.848562 -0.803781 9 1 0 1.381707 -2.605497 0.260095 10 6 0 -0.681981 -1.003561 1.014194 11 6 0 -0.159835 1.717006 0.729455 12 1 0 2.357476 2.260922 -0.222059 13 1 0 3.989470 0.565256 -1.041227 14 1 0 -0.010774 2.758214 0.435789 15 16 0 -1.893700 -0.194877 -0.541212 16 8 0 -3.205813 -0.636160 -0.138908 17 8 0 -1.293589 1.248284 -0.425809 18 1 0 -0.761163 1.609516 1.635451 19 1 0 -1.142864 -0.515371 1.873182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378672 0.000000 3 C 2.436369 1.427204 0.000000 4 C 2.808368 2.445950 1.415325 0.000000 5 C 2.422749 2.808648 2.455426 1.422958 0.000000 6 C 1.418447 2.429760 2.825470 2.432949 1.380189 7 H 4.065416 2.698393 2.171036 3.433174 4.613840 8 H 1.090129 2.148640 3.429773 3.898341 3.399881 9 H 2.148462 1.088459 2.172440 3.427287 3.897093 10 C 3.749169 2.498494 1.443034 2.466261 3.761638 11 C 4.246326 3.750742 2.450994 1.458093 2.516632 12 H 3.416659 3.898223 3.436218 2.172448 1.089643 13 H 2.167650 3.404235 3.913024 3.426532 2.152036 14 H 4.856177 4.603418 3.422967 2.190759 2.725341 15 S 4.761661 3.811848 2.828791 3.171689 4.302437 16 O 6.007982 4.901870 3.931107 4.426399 5.665161 17 O 4.709692 4.065063 2.879310 2.459888 3.463170 18 H 4.924209 4.208973 2.801939 2.203043 3.423496 19 H 4.586096 3.396413 2.180088 2.810704 4.211534 6 7 8 9 10 6 C 0.000000 7 H 4.862540 0.000000 8 H 2.166299 4.770399 0.000000 9 H 3.421507 2.463543 2.487693 0.000000 10 C 4.253614 1.087093 4.636965 2.719131 0.000000 11 C 3.764143 3.870679 5.334109 4.613099 2.784815 12 H 2.148936 5.561148 4.304628 4.986645 4.628549 13 H 1.087768 5.927617 2.474520 4.306686 5.339326 14 H 4.083489 4.947185 5.922746 5.544300 3.864715 15 S 4.973397 2.667386 5.646869 4.145054 2.131084 16 O 6.342888 2.982327 6.846119 5.008276 2.798992 17 O 4.465624 3.660963 5.718765 4.741234 2.741985 18 H 4.612155 3.726010 6.004912 4.924412 2.687081 19 H 4.920940 1.771668 5.521993 3.652962 1.090231 11 12 13 14 15 11 C 0.000000 12 H 2.745556 0.000000 13 H 4.656027 2.491932 0.000000 14 H 1.092050 2.507722 4.795059 0.000000 15 S 2.876835 4.919888 5.953109 3.636026 0.000000 16 O 3.945811 6.272972 7.350488 4.696842 1.441603 17 O 1.685151 3.794368 5.362461 2.160521 1.567216 18 H 1.092693 3.687897 5.551901 1.822575 3.045708 19 H 2.694060 4.934594 6.000199 3.750211 2.548680 16 17 18 19 16 O 0.000000 17 O 2.700007 0.000000 18 H 3.764004 2.159342 0.000000 19 H 2.884243 2.901475 2.171948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130518 0.7096130 0.6007907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7430967775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000021 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345976939639E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002575576 0.003081101 0.000408191 2 6 -0.002532135 0.001633270 0.003761514 3 6 0.002315611 -0.000413069 -0.008043721 4 6 0.000310277 -0.004350022 -0.008314269 5 6 -0.004503054 -0.000012165 0.004315279 6 6 0.000467204 -0.003444774 0.001704719 7 1 -0.000860181 0.000436037 -0.001495419 8 1 -0.000155279 -0.000057888 -0.000013508 9 1 0.000002243 0.000078268 0.000055388 10 6 -0.021089134 0.009119484 -0.022982957 11 6 -0.037533137 -0.012148735 -0.032047009 12 1 -0.000268928 -0.000072774 0.000134239 13 1 -0.000150242 0.000217074 0.000063149 14 1 -0.001624913 -0.000660139 -0.001805268 15 16 0.025065171 -0.021529696 0.026059989 16 8 -0.000042787 0.003949268 0.003507087 17 8 0.035285788 0.024498316 0.033065570 18 1 0.001535800 0.000718820 0.000781298 19 1 0.001202120 -0.001042376 0.000845729 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533137 RMS 0.012315375 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 = 0.000007777 at pt 19 Maximum DWI gradient std dev = 0.002782928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42322 # 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 2.776477 -1.122166 -0.431105 2 6 0 1.600794 -1.543734 0.159741 3 6 0 0.649398 -0.595179 0.629130 4 6 0 0.937302 0.782333 0.496555 5 6 0 2.152567 1.196193 -0.107928 6 6 0 3.059050 0.257757 -0.567451 7 1 0 -0.889812 -2.067871 1.055411 8 1 0 3.498343 -1.848914 -0.803811 9 1 0 1.381817 -2.605125 0.260467 10 6 0 -0.692325 -0.999088 1.002703 11 6 0 -0.178103 1.711007 0.713631 12 1 0 2.355938 2.260548 -0.221208 13 1 0 3.988579 0.566558 -1.040805 14 1 0 -0.019998 2.754406 0.425520 15 16 0 -1.888913 -0.198954 -0.536264 16 8 0 -3.205769 -0.634578 -0.137575 17 8 0 -1.280735 1.257417 -0.413614 18 1 0 -0.752736 1.613709 1.639943 19 1 0 -1.136268 -0.521263 1.877865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381683 0.000000 3 C 2.434394 1.423108 0.000000 4 C 2.805393 2.442182 1.413508 0.000000 5 C 2.422497 2.807721 2.451894 1.418996 0.000000 6 C 1.415141 2.429133 2.822361 2.430864 1.383305 7 H 4.067648 2.698159 2.172489 3.431375 4.611241 8 H 1.090030 2.149944 3.426610 3.895298 3.401183 9 H 2.150004 1.088416 2.170768 3.424647 3.896125 10 C 3.755468 2.503122 1.450145 2.466847 3.761140 11 C 4.250509 3.750281 2.451610 1.467544 2.524285 12 H 3.415211 3.897169 3.433734 2.170905 1.089516 13 H 2.166268 3.405314 3.910044 3.423497 2.153518 14 H 4.856118 4.601262 3.421880 2.193294 2.726286 15 S 4.757019 3.804065 2.821021 3.164985 4.296913 16 O 6.009257 4.900818 3.930866 4.424342 5.662541 17 O 4.703582 4.059359 2.871383 2.444137 3.447428 18 H 4.922357 4.207083 2.804801 2.203350 3.416162 19 H 4.582794 3.389529 2.180231 2.811952 4.208262 6 7 8 9 10 6 C 0.000000 7 H 4.861660 0.000000 8 H 2.164927 4.770802 0.000000 9 H 3.419744 2.465944 2.486810 0.000000 10 C 4.256507 1.088153 4.641917 2.726231 0.000000 11 C 3.772567 3.860474 5.337783 4.611692 2.773553 12 H 2.150680 5.558764 4.304904 4.985549 4.627644 13 H 1.087864 5.927314 2.476087 4.306750 5.342101 14 H 4.086536 4.940414 5.922882 5.542283 3.856667 15 S 4.969093 2.650373 5.640609 4.137888 2.107239 16 O 6.342634 2.973416 6.845700 5.008737 2.783973 17 O 4.456088 3.656281 5.713242 4.739494 2.728369 18 H 4.608786 3.730214 6.002780 4.925224 2.690062 19 H 4.918042 1.768945 5.516671 3.646808 1.091471 11 12 13 14 15 11 C 0.000000 12 H 2.756317 0.000000 13 H 4.663588 2.491357 0.000000 14 H 1.093932 2.511418 4.796403 0.000000 15 S 2.852552 4.916012 5.948570 3.624942 0.000000 16 O 3.923402 6.270673 7.349640 4.685235 1.443202 17 O 1.640799 3.777391 5.351293 2.129456 1.583016 18 H 1.094406 3.680508 5.546441 1.820142 3.051642 19 H 2.693798 4.933567 5.997171 3.753049 2.549190 16 17 18 19 16 O 0.000000 17 O 2.713226 0.000000 18 H 3.772498 2.150076 0.000000 19 H 2.890964 2.904384 2.182157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228196 0.7115815 0.6015440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0018668393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410385452884E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484009 0.002783305 0.000687368 2 6 -0.002317333 0.001325164 0.003641868 3 6 0.001097410 -0.000994036 -0.008420727 4 6 -0.000766770 -0.003494421 -0.008747188 5 6 -0.004272263 0.000079530 0.004269786 6 6 0.000401033 -0.003083202 0.001980602 7 1 -0.000954709 0.000437236 -0.001620227 8 1 -0.000142056 -0.000058843 0.000006970 9 1 0.000034565 0.000052209 0.000073105 10 6 -0.020480799 0.008968060 -0.023216468 11 6 -0.035663157 -0.011972712 -0.031150232 12 1 -0.000256617 -0.000058723 0.000157840 13 1 -0.000153845 0.000223910 0.000082586 14 1 -0.001477342 -0.000598384 -0.001653961 15 16 0.026346361 -0.022230879 0.027089093 16 8 0.000315016 0.004590206 0.003648636 17 8 0.033295663 0.024326766 0.032059518 18 1 0.001435966 0.000710805 0.000505696 19 1 0.001074869 -0.001005992 0.000605734 ------------------------------------------------------------------- Cartesian Forces: Max 0.035663157 RMS 0.012118658 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= -0.0011220984 Current lowest Hessian eigenvalue = 0.0002110741 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002571524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69248 # 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 2.777723 -1.120808 -0.430665 2 6 0 1.599648 -1.543133 0.161577 3 6 0 0.649669 -0.595784 0.624667 4 6 0 0.936647 0.780682 0.491933 5 6 0 2.150416 1.196254 -0.105751 6 6 0 3.059233 0.256268 -0.566349 7 1 0 -0.895925 -2.065226 1.045120 8 1 0 3.497545 -1.849270 -0.803676 9 1 0 1.382135 -2.604906 0.260997 10 6 0 -0.702695 -0.994561 0.990678 11 6 0 -0.195777 1.705020 0.697954 12 1 0 2.354425 2.260246 -0.220145 13 1 0 3.987652 0.567945 -1.040210 14 1 0 -0.028518 2.750896 0.415898 15 16 0 -1.883691 -0.203310 -0.530934 16 8 0 -3.205562 -0.632658 -0.136133 17 8 0 -1.268432 1.266691 -0.401565 18 1 0 -0.744669 1.617953 1.642895 19 1 0 -1.130289 -0.527140 1.881178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384547 0.000000 3 C 2.432692 1.419290 0.000000 4 C 2.802929 2.439021 1.412314 0.000000 5 C 2.422367 2.806966 2.448909 1.415331 0.000000 6 C 1.412089 2.428603 2.819665 2.429062 1.386244 7 H 4.070081 2.698354 2.173684 3.429800 4.608900 8 H 1.089926 2.151150 3.423710 3.892743 3.402510 9 H 2.151421 1.088373 2.169178 3.422571 3.895328 10 C 3.761578 2.507813 1.456666 2.467322 3.760595 11 C 4.254502 3.749901 2.452315 1.476222 2.531681 12 H 3.413946 3.896293 3.431735 2.169392 1.089396 13 H 2.165030 3.406392 3.907456 3.420723 2.154859 14 H 4.856104 4.599380 3.421080 2.195238 2.727047 15 S 4.751909 3.795833 2.812002 3.157341 4.291105 16 O 6.010386 4.899759 3.929755 4.421526 5.659713 17 O 4.698124 4.054396 2.863751 2.428357 3.432344 18 H 4.920133 4.205067 2.807418 2.202853 3.408389 19 H 4.579260 3.382577 2.179858 2.812939 4.204879 6 7 8 9 10 6 C 0.000000 7 H 4.861013 0.000000 8 H 2.163731 4.771505 0.000000 9 H 3.418110 2.468939 2.485855 0.000000 10 C 4.259227 1.089323 4.646746 2.733525 0.000000 11 C 3.780534 3.850389 5.341208 4.610445 2.762317 12 H 2.152334 5.556562 4.305271 4.984631 4.626646 13 H 1.087956 5.927184 2.477717 4.306836 5.344650 14 H 4.089277 4.933898 5.923007 5.540627 3.848810 15 S 4.964369 2.631798 5.633939 4.130427 2.082338 16 O 6.342155 2.963450 6.845246 5.009434 2.768577 17 O 4.447110 3.651484 5.708366 4.738539 2.715080 18 H 4.604847 3.734437 6.000310 4.925999 2.693024 19 H 4.914897 1.766247 5.511200 3.640655 1.092845 11 12 13 14 15 11 C 0.000000 12 H 2.766715 0.000000 13 H 4.670678 2.490747 0.000000 14 H 1.096078 2.514698 4.797410 0.000000 15 S 2.828594 4.911957 5.943640 3.614622 0.000000 16 O 3.901185 6.268126 7.348546 4.674054 1.444836 17 O 1.597392 3.761004 5.340648 2.099641 1.598807 18 H 1.096256 3.672580 5.540436 1.817128 3.056125 19 H 2.693672 4.932374 5.993917 3.755857 2.547697 16 17 18 19 16 O 0.000000 17 O 2.725886 0.000000 18 H 3.779707 2.139516 0.000000 19 H 2.896106 2.906514 2.192465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327092 0.7136416 0.6023099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2734088854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471655069093E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002273237 0.002376180 0.001019562 2 6 -0.002028938 0.000948871 0.003368437 3 6 -0.000219538 -0.001394305 -0.008669113 4 6 -0.001850483 -0.002712788 -0.008952976 5 6 -0.003921558 0.000146729 0.004045397 6 6 0.000299742 -0.002564121 0.002252461 7 1 -0.001014975 0.000415623 -0.001692823 8 1 -0.000117315 -0.000053798 0.000039268 9 1 0.000067192 0.000023694 0.000099426 10 6 -0.019206349 0.008437686 -0.022784776 11 6 -0.031671074 -0.010861806 -0.028344214 12 1 -0.000234866 -0.000043056 0.000187964 13 1 -0.000148341 0.000222224 0.000112506 14 1 -0.001247173 -0.000493762 -0.001434449 15 16 0.026982900 -0.022271525 0.027346396 16 8 0.000777446 0.005256303 0.003724498 17 8 0.029095896 0.022845864 0.029097057 18 1 0.001267911 0.000662489 0.000245162 19 1 0.000896286 -0.000940502 0.000340218 ------------------------------------------------------------------- Cartesian Forces: Max 0.031671074 RMS 0.011366831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002595328 at pt 36 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96172 # 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 2.778954 -1.119559 -0.429972 2 6 0 1.598556 -1.542696 0.163414 3 6 0 0.649201 -0.596636 0.619604 4 6 0 0.935319 0.779272 0.486758 5 6 0 2.148265 1.196352 -0.103516 6 6 0 3.059370 0.254950 -0.564974 7 1 0 -0.902963 -2.062521 1.033414 8 1 0 3.496868 -1.849607 -0.803256 9 1 0 1.382700 -2.604859 0.261795 10 6 0 -0.713289 -0.989955 0.977779 11 6 0 -0.212508 1.699299 0.682726 12 1 0 2.352924 2.260019 -0.218734 13 1 0 3.986698 0.569441 -1.039305 14 1 0 -0.036138 2.747836 0.406952 15 16 0 -1.877836 -0.208087 -0.525059 16 8 0 -3.205115 -0.630238 -0.134508 17 8 0 -1.257058 1.276073 -0.389893 18 1 0 -0.736991 1.622229 1.644480 19 1 0 -1.124999 -0.533148 1.883016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387261 0.000000 3 C 2.431236 1.415774 0.000000 4 C 2.800882 2.436385 1.411607 0.000000 5 C 2.422351 2.806389 2.446405 1.411955 0.000000 6 C 1.409303 2.428180 2.817328 2.427477 1.388989 7 H 4.072737 2.699021 2.174688 3.428396 4.606826 8 H 1.089822 2.152263 3.421064 3.890588 3.403855 9 H 2.152715 1.088329 2.167719 3.420979 3.894707 10 C 3.767536 2.512636 1.462658 2.467625 3.760004 11 C 4.258275 3.749690 2.453129 1.484035 2.538579 12 H 3.412868 3.895606 3.430154 2.167933 1.089288 13 H 2.163944 3.407474 3.905201 3.418159 2.156050 14 H 4.856123 4.597848 3.420585 2.196667 2.727508 15 S 4.746106 3.786883 2.801275 3.148411 4.284815 16 O 6.011308 4.898632 3.927539 4.417679 5.656507 17 O 4.693618 4.050449 2.856561 2.412850 3.418273 18 H 4.917583 4.202985 2.809850 2.201708 3.400230 19 H 4.575439 3.375496 2.178997 2.813698 4.201397 6 7 8 9 10 6 C 0.000000 7 H 4.860616 0.000000 8 H 2.162717 4.772546 0.000000 9 H 3.416617 2.472606 2.484843 0.000000 10 C 4.261787 1.090628 4.651507 2.741116 0.000000 11 C 3.787886 3.840703 5.344375 4.609517 2.751349 12 H 2.153891 5.554549 4.305728 4.983901 4.625541 13 H 1.088040 5.927239 2.479404 4.306953 5.346982 14 H 4.091612 4.927816 5.923109 5.539451 3.841284 15 S 4.959032 2.611157 5.626671 4.122469 2.055727 16 O 6.341343 2.952182 6.844755 5.010412 2.752413 17 O 4.439019 3.646559 5.704433 4.738633 2.702053 18 H 4.600379 3.738760 5.997551 4.926781 2.696026 19 H 4.911486 1.763549 5.505523 3.634405 1.094364 11 12 13 14 15 11 C 0.000000 12 H 2.776415 0.000000 13 H 4.677104 2.490102 0.000000 14 H 1.098448 2.517353 4.797944 0.000000 15 S 2.805385 4.907617 5.938161 3.605271 0.000000 16 O 3.879473 6.265180 7.347112 4.663366 1.446517 17 O 1.555865 3.745586 5.330857 2.071641 1.614424 18 H 1.098177 3.664139 5.533922 1.813743 3.059164 19 H 2.693911 4.931032 5.990418 3.758889 2.543867 16 17 18 19 16 O 0.000000 17 O 2.737548 0.000000 18 H 3.785504 2.128137 0.000000 19 H 2.899434 2.908064 2.202975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427882 0.7158312 0.6031001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5581473932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526890764247E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-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 0.001966444 0.001907820 0.001393257 2 6 -0.001713832 0.000542618 0.002961664 3 6 -0.001505176 -0.001595489 -0.008818733 4 6 -0.002792066 -0.002086758 -0.008920627 5 6 -0.003483023 0.000179410 0.003660102 6 6 0.000175742 -0.001950074 0.002507232 7 1 -0.001027077 0.000367250 -0.001700578 8 1 -0.000081375 -0.000042518 0.000085220 9 1 0.000096116 -0.000004431 0.000133684 10 6 -0.017357421 0.007528182 -0.021674770 11 6 -0.025767621 -0.008771634 -0.023693006 12 1 -0.000204713 -0.000027378 0.000224628 13 1 -0.000132489 0.000211288 0.000153475 14 1 -0.000948750 -0.000351553 -0.001159411 15 16 0.026879385 -0.021727978 0.026699716 16 8 0.001304717 0.005921343 0.003765132 17 8 0.022845540 0.020176081 0.024258484 18 1 0.001057159 0.000583428 0.000044391 19 1 0.000688441 -0.000859607 0.000080139 ------------------------------------------------------------------- Cartesian Forces: Max 0.026879385 RMS 0.010127866 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 = 0.000007342 at pt 29 Maximum DWI gradient std dev = 0.002954944 at pt 36 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23088 # 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 2.780168 -1.118418 -0.428889 2 6 0 1.597483 -1.542459 0.165256 3 6 0 0.647810 -0.597717 0.613569 4 6 0 0.933188 0.777988 0.480775 5 6 0 2.146059 1.196475 -0.101200 6 6 0 3.059443 0.253833 -0.563190 7 1 0 -0.911102 -2.059830 1.019859 8 1 0 3.496408 -1.849886 -0.802319 9 1 0 1.383570 -2.605021 0.263041 10 6 0 -0.724323 -0.985282 0.963585 11 6 0 -0.227676 1.694282 0.668494 12 1 0 2.351432 2.259872 -0.216751 13 1 0 3.985753 0.571073 -1.037858 14 1 0 -0.042496 2.745483 0.398824 15 16 0 -1.871072 -0.213504 -0.518440 16 8 0 -3.204314 -0.627053 -0.132573 17 8 0 -1.247289 1.285505 -0.379018 18 1 0 -0.729685 1.626554 1.644971 19 1 0 -1.120497 -0.539545 1.883203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389807 0.000000 3 C 2.429979 1.412587 0.000000 4 C 2.799139 2.434197 1.411254 0.000000 5 C 2.422437 2.806011 2.444334 1.408859 0.000000 6 C 1.406806 2.427886 2.815293 2.426018 1.391502 7 H 4.075611 2.700188 2.175558 3.427132 4.605055 8 H 1.089722 2.153284 3.418651 3.888721 3.405190 9 H 2.153890 1.088282 2.166445 3.419796 3.894282 10 C 3.773350 2.517650 1.468151 2.467706 3.759378 11 C 4.261766 3.749793 2.454129 1.490784 2.544574 12 H 3.411987 3.895137 3.428931 2.166549 1.089194 13 H 2.163021 3.408569 3.903223 3.415730 2.157065 14 H 4.856158 4.596796 3.420471 2.197660 2.727494 15 S 4.739296 3.776828 2.788159 3.137732 4.277788 16 O 6.011928 4.897338 3.923831 4.412398 5.652675 17 O 4.690602 4.048005 2.850115 2.398186 3.405866 18 H 4.914757 4.200942 2.812235 2.200128 3.391753 19 H 4.571220 3.368174 2.177674 2.814306 4.197858 6 7 8 9 10 6 C 0.000000 7 H 4.860485 0.000000 8 H 2.161887 4.773945 0.000000 9 H 3.415297 2.476999 2.483809 0.000000 10 C 4.264192 1.092112 4.656236 2.749097 0.000000 11 C 3.794349 3.831956 5.347262 4.609177 2.741131 12 H 2.155340 5.552761 4.306270 4.983386 4.624336 13 H 1.088118 5.927482 2.481125 4.307119 5.349097 14 H 4.093387 4.922519 5.923174 5.538952 3.834377 15 S 4.952816 2.587823 5.618556 4.113728 2.026590 16 O 6.340035 2.939350 6.844235 5.011741 2.735003 17 O 4.432405 3.641585 5.701975 4.740238 2.689339 18 H 4.595414 3.743409 5.994558 4.927658 2.699260 19 H 4.907768 1.760817 5.499530 3.627874 1.096053 11 12 13 14 15 11 C 0.000000 12 H 2.784842 0.000000 13 H 4.682544 2.489430 0.000000 14 H 1.100926 2.519055 4.797802 0.000000 15 S 2.783740 4.902871 5.931927 3.597314 0.000000 16 O 3.858844 6.261608 7.345210 4.653329 1.448258 17 O 1.517891 3.731825 5.322520 2.046485 1.629592 18 H 1.100049 3.655185 5.526932 1.810279 3.060870 19 H 2.694927 4.929587 5.986640 3.762562 2.537233 16 17 18 19 16 O 0.000000 17 O 2.747463 0.000000 18 H 3.789749 2.116780 0.000000 19 H 2.900570 2.909386 2.213928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530626 0.7181970 0.6039244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8535826429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573791229695E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.001589425 0.001421232 0.001794296 2 6 -0.001416527 0.000143341 0.002432376 3 6 -0.002635205 -0.001608617 -0.008870634 4 6 -0.003467132 -0.001635335 -0.008618052 5 6 -0.002974143 0.000171975 0.003126331 6 6 0.000048496 -0.001307064 0.002724877 7 1 -0.000974887 0.000286793 -0.001628670 8 1 -0.000034398 -0.000025590 0.000147526 9 1 0.000116905 -0.000029393 0.000173257 10 6 -0.014960143 0.006212864 -0.019798866 11 6 -0.018482227 -0.005848271 -0.017594479 12 1 -0.000166558 -0.000013047 0.000266025 13 1 -0.000104257 0.000189765 0.000205721 14 1 -0.000609163 -0.000186657 -0.000848679 15 16 0.025879745 -0.020615324 0.024931401 16 8 0.001843742 0.006549379 0.003802668 17 8 0.015041337 0.016584135 0.017968002 18 1 0.000830316 0.000485789 -0.000068349 19 1 0.000474675 -0.000775974 -0.000144752 ------------------------------------------------------------------- Cartesian Forces: Max 0.025879745 RMS 0.008551694 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 = 0.000006472 at pt 29 Maximum DWI gradient std dev = 0.003680091 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49983 # 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 2.781350 -1.117399 -0.427186 2 6 0 1.596373 -1.542488 0.167057 3 6 0 0.645218 -0.599015 0.606031 4 6 0 0.930085 0.776714 0.473679 5 6 0 2.143762 1.196606 -0.098819 6 6 0 3.059437 0.252968 -0.560797 7 1 0 -0.920344 -2.057424 1.004092 8 1 0 3.496363 -1.850040 -0.800412 9 1 0 1.384805 -2.605452 0.265002 10 6 0 -0.735857 -0.980742 0.947784 11 6 0 -0.240223 1.690694 0.656191 12 1 0 2.349992 2.259819 -0.213847 13 1 0 3.984934 0.572836 -1.035458 14 1 0 -0.046986 2.744232 0.391855 15 16 0 -1.863092 -0.219831 -0.510937 16 8 0 -3.202986 -0.622688 -0.130117 17 8 0 -1.240284 1.294842 -0.369644 18 1 0 -0.722731 1.630965 1.644772 19 1 0 -1.116946 -0.546727 1.881507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392119 0.000000 3 C 2.428852 1.409799 0.000000 4 C 2.797571 2.432417 1.411133 0.000000 5 C 2.422594 2.805880 2.442684 1.406085 0.000000 6 C 1.404668 2.427755 2.813507 2.424581 1.393678 7 H 4.078571 2.701786 2.176326 3.426042 4.603680 8 H 1.089635 2.154194 3.416457 3.887021 3.406438 9 H 2.154939 1.088231 2.165428 3.418971 3.894101 10 C 3.778884 2.522774 1.473051 2.467548 3.758781 11 C 4.264856 3.750440 2.455461 1.496092 2.549029 12 H 3.411332 3.894941 3.428030 2.165278 1.089121 13 H 2.162291 3.409672 3.901464 3.413380 2.157845 14 H 4.856183 4.596426 3.420865 2.198293 2.726772 15 S 4.731119 3.765234 2.771826 3.124806 4.269780 16 O 6.012093 4.895731 3.918054 4.405130 5.647878 17 O 4.689964 4.047852 2.844952 2.385404 3.396287 18 H 4.911731 4.199129 2.814796 2.198409 3.383129 19 H 4.566447 3.360502 2.175958 2.814926 4.194415 6 7 8 9 10 6 C 0.000000 7 H 4.860602 0.000000 8 H 2.161242 4.775620 0.000000 9 H 3.414221 2.481995 2.482828 0.000000 10 C 4.266395 1.093823 4.660854 2.757368 0.000000 11 C 3.799457 3.825178 5.349820 4.609839 2.732628 12 H 2.156650 5.551312 4.306875 4.983146 4.623104 13 H 1.088192 5.927882 2.482796 4.307364 5.350956 14 H 4.094363 4.918688 5.923189 5.539426 3.828712 15 S 4.945434 2.561412 5.609380 4.103913 1.994370 16 O 6.337997 2.924952 6.843754 5.013511 2.716026 17 O 4.428278 3.636921 5.701901 4.744066 2.677377 18 H 4.590012 3.748831 5.991418 4.928763 2.703142 19 H 4.903727 1.758043 5.493081 3.620800 1.097923 11 12 13 14 15 11 C 0.000000 12 H 2.791072 0.000000 13 H 4.686494 2.488773 0.000000 14 H 1.103248 2.519332 4.796724 0.000000 15 S 2.765140 4.897653 5.924766 3.591510 0.000000 16 O 3.840310 6.257109 7.342691 4.644237 1.450046 17 O 1.486324 3.720959 5.316719 2.025974 1.643803 18 H 1.101669 3.645758 5.519545 1.807151 3.061527 19 H 2.697424 4.928171 5.982582 3.767531 2.527327 16 17 18 19 16 O 0.000000 17 O 2.754359 0.000000 18 H 3.792208 2.106824 0.000000 19 H 2.898959 2.911059 2.225711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633273 0.7207753 0.6047815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1498308142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611314170907E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001185849 0.000962327 0.002193242 2 6 -0.001182500 -0.000205537 0.001791043 3 6 -0.003449014 -0.001464840 -0.008776815 4 6 -0.003784780 -0.001319049 -0.008010802 5 6 -0.002417691 0.000127899 0.002469291 6 6 -0.000048277 -0.000720824 0.002874787 7 1 -0.000841784 0.000169518 -0.001461501 8 1 0.000022457 -0.000005556 0.000227967 9 1 0.000124202 -0.000047980 0.000210641 10 6 -0.012021447 0.004459573 -0.017022882 11 6 -0.011018626 -0.002612715 -0.011123923 12 1 -0.000121326 -0.000001711 0.000305580 13 1 -0.000061509 0.000156299 0.000267637 14 1 -0.000281199 -0.000030029 -0.000542076 15 16 0.023785949 -0.018868303 0.021773127 16 8 0.002314252 0.007082719 0.003866810 17 8 0.006894271 0.012633411 0.011348998 18 1 0.000616108 0.000386161 -0.000091874 19 1 0.000285065 -0.000701361 -0.000299250 ------------------------------------------------------------------- Cartesian Forces: Max 0.023785949 RMS 0.006904152 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 = 0.000004943 at pt 33 Maximum DWI gradient std dev = 0.004416765 at pt 36 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76833 # 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 2.782461 -1.116548 -0.424567 2 6 0 1.595146 -1.542863 0.168630 3 6 0 0.641218 -0.600480 0.596501 4 6 0 0.925915 0.775384 0.465315 5 6 0 2.141404 1.196718 -0.096497 6 6 0 3.059365 0.252413 -0.557582 7 1 0 -0.929987 -2.055990 0.986492 8 1 0 3.497094 -1.849985 -0.796777 9 1 0 1.386384 -2.606202 0.267936 10 6 0 -0.747329 -0.977011 0.930859 11 6 0 -0.248961 1.689378 0.646869 12 1 0 2.348746 2.259871 -0.209656 13 1 0 3.984523 0.574607 -1.031494 14 1 0 -0.048976 2.744493 0.386460 15 16 0 -1.853853 -0.227167 -0.502825 16 8 0 -3.200947 -0.616655 -0.126860 17 8 0 -1.237470 1.303801 -0.362528 18 1 0 -0.716157 1.635489 1.644372 19 1 0 -1.114446 -0.555168 1.877969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394039 0.000000 3 C 2.427721 1.407530 0.000000 4 C 2.796079 2.431083 1.411122 0.000000 5 C 2.422763 2.806064 2.441460 1.403769 0.000000 6 C 1.403005 2.427826 2.811898 2.423102 1.395336 7 H 4.081165 2.703423 2.176990 3.425299 4.602870 8 H 1.089574 2.154934 3.414457 3.885408 3.407445 9 H 2.155844 1.088178 2.164752 3.418496 3.894235 10 C 3.783658 2.527523 1.477035 2.467259 3.758369 11 C 4.267401 3.751910 2.457316 1.499560 2.551304 12 H 3.410938 3.895100 3.427411 2.164194 1.089078 13 H 2.161785 3.410732 3.899857 3.411133 2.158315 14 H 4.856175 4.596957 3.421889 2.198640 2.725183 15 S 4.721496 3.752000 2.751955 3.109584 4.260825 16 O 6.011630 4.893637 3.909698 4.395388 5.641804 17 O 4.692737 4.050844 2.841740 2.375875 3.391022 18 H 4.908619 4.197840 2.817810 2.196897 3.374730 19 H 4.560998 3.352503 2.174068 2.815854 4.191442 6 7 8 9 10 6 C 0.000000 7 H 4.860845 0.000000 8 H 2.160763 4.777188 0.000000 9 H 3.413506 2.486892 2.482050 0.000000 10 C 4.268238 1.095744 4.664969 2.765223 0.000000 11 C 3.802708 3.821900 5.352021 4.611936 2.727389 12 H 2.157757 5.550452 4.307473 4.983262 4.622106 13 H 1.088264 5.928297 2.484215 4.307712 5.352454 14 H 4.094320 4.917403 5.923165 5.541141 3.825396 15 S 4.936871 2.533019 5.599337 4.093045 1.960130 16 O 6.335006 2.910068 6.843510 5.015752 2.696083 17 O 4.427895 3.633537 5.705351 4.750812 2.667431 18 H 4.584328 3.755735 5.988256 4.930233 2.708363 19 H 4.899469 1.755342 5.486084 3.612907 1.099884 11 12 13 14 15 11 C 0.000000 12 H 2.794133 0.000000 13 H 4.688496 2.488231 0.000000 14 H 1.105022 2.517794 4.794592 0.000000 15 S 2.751476 4.892151 5.916837 3.588756 0.000000 16 O 3.825005 6.251428 7.339512 4.636349 1.451797 17 O 1.464480 3.714618 5.314927 2.012236 1.656343 18 H 1.102809 3.636056 5.511997 1.804816 3.061747 19 H 2.702344 4.927101 5.978365 3.774598 2.514456 16 17 18 19 16 O 0.000000 17 O 2.756616 0.000000 18 H 3.792571 2.099864 0.000000 19 H 2.894236 2.913885 2.238790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729331 0.7235284 0.6056366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4248229335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640264984406E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841508 0.000581621 0.002525749 2 6 -0.001041148 -0.000453173 0.001076221 3 6 -0.003742656 -0.001221040 -0.008419714 4 6 -0.003730311 -0.001053968 -0.007136803 5 6 -0.001878292 0.000067274 0.001765398 6 6 -0.000067485 -0.000298774 0.002926287 7 1 -0.000627061 0.000022788 -0.001200423 8 1 0.000083841 0.000011811 0.000320593 9 1 0.000113236 -0.000056732 0.000229594 10 6 -0.008688729 0.002344807 -0.013369001 11 6 -0.005244630 -0.000003909 -0.006024540 12 1 -0.000074079 0.000004241 0.000328132 13 1 -0.000006031 0.000112865 0.000332525 14 1 -0.000043205 0.000077003 -0.000306637 15 16 0.020539867 -0.016417965 0.017186942 16 8 0.002605882 0.007441470 0.003962700 17 8 0.000357873 0.009180198 0.006213116 18 1 0.000444038 0.000304874 -0.000063944 19 1 0.000157380 -0.000643391 -0.000346193 ------------------------------------------------------------------- Cartesian Forces: Max 0.020539867 RMS 0.005448258 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 = 0.000003014 at pt 33 Maximum DWI gradient std dev = 0.004161777 at pt 35 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03642 # 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 2.783524 -1.115915 -0.420799 2 6 0 1.593722 -1.543623 0.169635 3 6 0 0.636043 -0.602009 0.584956 4 6 0 0.920793 0.774050 0.455823 5 6 0 2.139053 1.196785 -0.094460 6 6 0 3.059324 0.252136 -0.553414 7 1 0 -0.938335 -2.056602 0.968678 8 1 0 3.499056 -1.849692 -0.790525 9 1 0 1.388093 -2.607255 0.271749 10 6 0 -0.757393 -0.975270 0.914526 11 6 0 -0.253959 1.690494 0.640458 12 1 0 2.347883 2.259998 -0.204136 13 1 0 3.984969 0.576136 -1.025302 14 1 0 -0.048645 2.746236 0.382412 15 16 0 -1.843857 -0.235190 -0.495036 16 8 0 -3.198141 -0.608574 -0.122538 17 8 0 -1.239376 1.312228 -0.357500 18 1 0 -0.709915 1.640220 1.644047 19 1 0 -1.112591 -0.565310 1.873450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395413 0.000000 3 C 2.426380 1.405801 0.000000 4 C 2.794674 2.430297 1.411132 0.000000 5 C 2.422896 2.806593 2.440554 1.402025 0.000000 6 C 1.401862 2.428073 2.810292 2.421625 1.396387 7 H 4.082619 2.704243 2.177556 3.425196 4.602728 8 H 1.089546 2.155432 3.412552 3.883922 3.408099 9 H 2.156605 1.088129 2.164415 3.418403 3.894711 10 C 3.786947 2.530934 1.479731 2.467152 3.758361 11 C 4.269485 3.754345 2.459827 1.501333 2.551540 12 H 3.410794 3.895638 3.426973 2.163371 1.089064 13 H 2.161465 3.411644 3.898238 3.409116 2.158489 14 H 4.856187 4.598427 3.423531 2.198800 2.722908 15 S 4.711034 3.737744 2.729623 3.092893 4.251421 16 O 6.010547 4.890974 3.898917 4.383123 5.634336 17 O 4.699321 4.057117 2.840725 2.370118 3.390619 18 H 4.905506 4.197319 2.821500 2.195754 3.366847 19 H 4.554829 3.344280 2.172392 2.817482 4.189372 6 7 8 9 10 6 C 0.000000 7 H 4.860897 0.000000 8 H 2.160387 4.777871 0.000000 9 H 3.413213 2.490221 2.481631 0.000000 10 C 4.269508 1.097703 4.667887 2.771218 0.000000 11 C 3.804214 3.823196 5.354041 4.615510 2.726693 12 H 2.158623 5.550474 4.307970 4.983755 4.621807 13 H 1.088335 5.928422 2.485131 4.308142 5.353483 14 H 4.093382 4.919605 5.923219 5.544036 3.825582 15 S 4.927685 2.505987 5.589334 4.081685 1.927430 16 O 6.331062 2.897285 6.843905 5.018340 2.677166 17 O 4.431816 3.632959 5.712967 4.760452 2.661392 18 H 4.578512 3.764943 5.985154 4.932128 2.715740 19 H 4.895177 1.752977 5.478475 3.603944 1.101712 11 12 13 14 15 11 C 0.000000 12 H 2.794146 0.000000 13 H 4.688822 2.487921 0.000000 14 H 1.106044 2.514720 4.791767 0.000000 15 S 2.743243 4.886847 5.908861 3.589095 0.000000 16 O 3.812622 6.244497 7.335911 4.629152 1.453360 17 O 1.452602 3.713517 5.318041 2.005414 1.666979 18 H 1.103455 3.626297 5.504510 1.803405 3.062460 19 H 2.710382 4.926825 5.974176 3.784378 2.500691 16 17 18 19 16 O 0.000000 17 O 2.753443 0.000000 18 H 3.790668 2.096210 0.000000 19 H 2.887102 2.918623 2.253694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810231 0.7263208 0.6064238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6552029379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000042 -0.000033 -0.000060 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662568278207E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000663574 0.000303323 0.002707569 2 6 -0.000950254 -0.000574736 0.000369415 3 6 -0.003420933 -0.000959900 -0.007658681 4 6 -0.003406517 -0.000780925 -0.006161503 5 6 -0.001448594 0.000017918 0.001127776 6 6 0.000018399 -0.000095637 0.002886119 7 1 -0.000370809 -0.000120269 -0.000889779 8 1 0.000139497 0.000020845 0.000404840 9 1 0.000085458 -0.000055031 0.000210549 10 6 -0.005393781 0.000203052 -0.009324840 11 6 -0.002217851 0.001303746 -0.003302274 12 1 -0.000036038 0.000003240 0.000315203 13 1 0.000051771 0.000068862 0.000389242 14 1 0.000059024 0.000117809 -0.000192778 15 16 0.016509458 -0.013401499 0.011821212 16 8 0.002639968 0.007570373 0.004034168 17 8 -0.003363626 0.006725205 0.003590239 18 1 0.000329059 0.000251725 -0.000039786 19 1 0.000112196 -0.000598102 -0.000286690 ------------------------------------------------------------------- Cartesian Forces: Max 0.016509458 RMS 0.004230265 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 = 0.000001747 at pt 33 Maximum DWI gradient std dev = 0.003464827 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30463 # 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 2.784775 -1.115529 -0.415798 2 6 0 1.592103 -1.544735 0.169706 3 6 0 0.630410 -0.603544 0.571928 4 6 0 0.914924 0.772826 0.445358 5 6 0 2.136684 1.196802 -0.092903 6 6 0 3.059522 0.251991 -0.548169 7 1 0 -0.943600 -2.060148 0.952495 8 1 0 3.502695 -1.849243 -0.781004 9 1 0 1.389597 -2.608538 0.275731 10 6 0 -0.764714 -0.976601 0.900707 11 6 0 -0.256875 1.693216 0.635474 12 1 0 2.347412 2.260125 -0.197804 13 1 0 3.986729 0.577259 -1.016271 14 1 0 -0.047246 2.748874 0.378430 15 16 0 -1.833852 -0.243343 -0.488661 16 8 0 -3.194681 -0.598159 -0.116946 17 8 0 -1.245311 1.320252 -0.353275 18 1 0 -0.703744 1.645362 1.643665 19 1 0 -1.110359 -0.577505 1.869341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396245 0.000000 3 C 2.424670 1.404449 0.000000 4 C 2.793532 2.430154 1.411156 0.000000 5 C 2.423048 2.807411 2.439694 1.400778 0.000000 6 C 1.401114 2.428351 2.808406 2.420262 1.396985 7 H 4.082318 2.703369 2.178081 3.425937 4.603122 8 H 1.089550 2.155675 3.410603 3.882753 3.408498 9 H 2.157270 1.088085 2.164279 3.418730 3.895465 10 C 3.788319 2.532139 1.481093 2.467594 3.758863 11 C 4.271518 3.757658 2.463010 1.502123 2.550703 12 H 3.410843 3.896475 3.426541 2.162808 1.089067 13 H 2.161202 3.412277 3.896351 3.407433 2.158497 14 H 4.856414 4.600664 3.425692 2.198867 2.720411 15 S 4.700823 3.723471 2.706876 3.075835 4.242146 16 O 6.009233 4.887891 3.886630 4.368597 5.625471 17 O 4.709409 4.066027 2.841710 2.367299 3.394249 18 H 4.902416 4.197641 2.825981 2.194845 3.359302 19 H 4.547901 3.335805 2.171229 2.820087 4.188300 6 7 8 9 10 6 C 0.000000 7 H 4.860347 0.000000 8 H 2.160046 4.776928 0.000000 9 H 3.413223 2.490492 2.481613 0.000000 10 C 4.270066 1.099435 4.669093 2.773963 0.000000 11 C 3.804817 3.828817 5.356286 4.620106 2.730599 12 H 2.159273 5.551460 4.308330 4.984529 4.622602 13 H 1.088408 5.927909 2.485469 4.308558 5.354017 14 H 4.092068 4.925414 5.923601 5.547696 3.829712 15 S 4.918740 2.484001 5.580601 4.070512 1.900280 16 O 6.326434 2.889374 6.845511 5.021098 2.661499 17 O 4.439679 3.636367 5.724701 4.772188 2.660634 18 H 4.572505 3.777043 5.982092 4.934470 2.725875 19 H 4.890841 1.751184 5.470092 3.593671 1.103178 11 12 13 14 15 11 C 0.000000 12 H 2.792499 0.000000 13 H 4.688475 2.487828 0.000000 14 H 1.106540 2.511037 4.788952 0.000000 15 S 2.738758 4.882102 5.901773 3.591264 0.000000 16 O 3.800952 6.236274 7.332329 4.621079 1.454621 17 O 1.446973 3.716879 5.325959 2.002927 1.676168 18 H 1.103826 3.616421 5.496967 1.802651 3.064502 19 H 2.721587 4.927617 5.969970 3.797081 2.489032 16 17 18 19 16 O 0.000000 17 O 2.745213 0.000000 18 H 3.786542 2.094460 0.000000 19 H 2.879264 2.925699 2.270992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872399 0.7289931 0.6070779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8328556590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679895787362E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 0.000698390 0.000109075 0.002695672 2 6 -0.000798590 -0.000595777 -0.000238015 3 6 -0.002650998 -0.000756598 -0.006470610 4 6 -0.002952602 -0.000532029 -0.005241642 5 6 -0.001157558 -0.000015097 0.000606866 6 6 0.000192420 -0.000046721 0.002800762 7 1 -0.000140181 -0.000217702 -0.000600987 8 1 0.000180641 0.000023043 0.000454182 9 1 0.000051489 -0.000047737 0.000147979 10 6 -0.002673387 -0.001469407 -0.005725437 11 6 -0.001188012 0.001516240 -0.002298311 12 1 -0.000017773 -0.000002499 0.000260239 13 1 0.000098944 0.000036731 0.000429251 14 1 0.000058317 0.000109185 -0.000178064 15 16 0.012378349 -0.010233421 0.006858489 16 8 0.002429295 0.007465487 0.003984518 17 8 -0.004890851 0.004991705 0.002735630 18 1 0.000258810 0.000214850 -0.000038282 19 1 0.000123298 -0.000549327 -0.000182240 ------------------------------------------------------------------- Cartesian Forces: Max 0.012378349 RMS 0.003232834 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 = 0.000001010 at pt 33 Maximum DWI gradient std dev = 0.003492662 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57288 # 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 2.786658 -1.115402 -0.409702 2 6 0 1.590550 -1.546127 0.168592 3 6 0 0.625252 -0.605128 0.558521 4 6 0 0.908594 0.771752 0.434128 5 6 0 2.134237 1.196755 -0.092014 6 6 0 3.060250 0.251851 -0.541743 7 1 0 -0.944943 -2.066646 0.939011 8 1 0 3.508306 -1.848730 -0.768333 9 1 0 1.390658 -2.609983 0.278613 10 6 0 -0.768666 -0.981226 0.890394 11 6 0 -0.259315 1.696413 0.630535 12 1 0 2.347020 2.260167 -0.191796 13 1 0 3.990117 0.578065 -1.004054 14 1 0 -0.046195 2.751585 0.373104 15 16 0 -1.824592 -0.251022 -0.484364 16 8 0 -3.190868 -0.585352 -0.110097 17 8 0 -1.254380 1.327728 -0.348736 18 1 0 -0.697455 1.650879 1.642973 19 1 0 -1.106934 -0.591520 1.866534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422707 1.403326 0.000000 4 C 2.792942 2.430666 1.411225 0.000000 5 C 2.423355 2.808365 2.438650 1.399876 0.000000 6 C 1.400595 2.428439 2.806101 2.419141 1.397355 7 H 4.080287 2.700594 2.178605 3.427391 4.603710 8 H 1.089569 2.155733 3.408678 3.882182 3.408878 9 H 2.157861 1.088049 2.164171 3.419459 3.896348 10 C 3.787953 2.531010 1.481418 2.468666 3.759730 11 C 4.273915 3.761576 2.466726 1.502526 2.549671 12 H 3.411046 3.897435 3.425985 2.162459 1.089072 13 H 2.160879 3.412508 3.894085 3.406122 2.158445 14 H 4.857101 4.603377 3.428227 2.198882 2.718108 15 S 4.692158 3.710369 2.686025 3.059411 4.233476 16 O 6.008456 4.884948 3.874302 4.352413 5.615423 17 O 4.722562 4.076800 2.844655 2.366525 3.400850 18 H 4.899472 4.198763 2.831105 2.193983 3.351848 19 H 4.540459 3.327266 2.170611 2.823589 4.187962 6 7 8 9 10 6 C 0.000000 7 H 4.858974 0.000000 8 H 2.159753 4.774300 0.000000 9 H 3.413299 2.487242 2.481942 0.000000 10 C 4.269905 1.100715 4.668665 2.773050 0.000000 11 C 3.805326 3.837428 5.359089 4.625073 2.738013 12 H 2.159744 5.553112 4.308597 4.985406 4.624420 13 H 1.088485 5.926619 2.485365 4.308836 5.354095 14 H 4.090919 4.933897 5.924546 5.551565 3.837112 15 S 4.910993 2.469061 5.574325 4.060130 1.880993 16 O 6.321685 2.887740 6.848966 5.024003 2.650426 17 O 4.450932 3.643599 5.740132 4.784909 2.665076 18 H 4.566247 3.791675 5.979137 4.937270 2.738507 19 H 4.886358 1.750010 5.461093 3.582408 1.104149 11 12 13 14 15 11 C 0.000000 12 H 2.790525 0.000000 13 H 4.688310 2.487769 0.000000 14 H 1.106832 2.507605 4.786707 0.000000 15 S 2.735982 4.877910 5.896465 3.593549 0.000000 16 O 3.788007 6.226705 7.329341 4.610596 1.455529 17 O 1.443972 3.723460 5.338181 2.002031 1.684040 18 H 1.104115 3.606444 5.489172 1.802293 3.068098 19 H 2.735103 4.929365 5.965579 3.812066 2.481470 16 17 18 19 16 O 0.000000 17 O 2.732547 0.000000 18 H 3.780356 2.093202 0.000000 19 H 2.872262 2.934736 2.290416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919008 0.7313445 0.6075280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9587359796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000211 -0.000131 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693575019474E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892468 -0.000013503 0.002520258 2 6 -0.000520866 -0.000560198 -0.000663260 3 6 -0.001762538 -0.000645626 -0.005068700 4 6 -0.002457530 -0.000379953 -0.004419415 5 6 -0.000962823 -0.000048871 0.000190203 6 6 0.000416509 -0.000040634 0.002700452 7 1 0.000012475 -0.000250008 -0.000391059 8 1 0.000203554 0.000024937 0.000454996 9 1 0.000026481 -0.000041987 0.000060784 10 6 -0.000885544 -0.002321745 -0.003260585 11 6 -0.000967614 0.001196898 -0.001983393 12 1 -0.000021096 -0.000007920 0.000175326 13 1 0.000128865 0.000022651 0.000449007 14 1 0.000018159 0.000075479 -0.000199349 15 16 0.008782762 -0.007440948 0.003315909 16 8 0.002042039 0.007137869 0.003762707 17 8 -0.005298059 0.003597550 0.002503390 18 1 0.000212593 0.000178143 -0.000048095 19 1 0.000140165 -0.000482132 -0.000099176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008782762 RMS 0.002498452 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 = 0.000000445 at pt 33 Maximum DWI gradient std dev = 0.003276382 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84115 # 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 2.789617 -1.115480 -0.402854 2 6 0 1.589545 -1.547696 0.166346 3 6 0 0.621285 -0.606881 0.545948 4 6 0 0.902224 0.770701 0.422562 5 6 0 2.131713 1.196600 -0.091970 6 6 0 3.061804 0.251726 -0.534169 7 1 0 -0.943005 -2.075036 0.928023 8 1 0 3.515862 -1.848125 -0.753557 9 1 0 1.391411 -2.611560 0.279234 10 6 0 -0.769704 -0.988173 0.883056 11 6 0 -0.261982 1.699173 0.625091 12 1 0 2.346161 2.260075 -0.187478 13 1 0 3.995192 0.578884 -0.988846 14 1 0 -0.046263 2.753648 0.365886 15 16 0 -1.816660 -0.257806 -0.482007 16 8 0 -3.187171 -0.570561 -0.102318 17 8 0 -1.265729 1.334192 -0.343566 18 1 0 -0.691083 1.656332 1.641822 19 1 0 -1.102399 -0.606312 1.864806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.420860 1.402411 0.000000 4 C 2.793071 2.431670 1.411341 0.000000 5 C 2.423881 2.809240 2.437391 1.399206 0.000000 6 C 1.400208 2.428206 2.803567 2.418358 1.397639 7 H 4.077308 2.696674 2.179096 3.429078 4.604114 8 H 1.089583 2.155731 3.407047 3.882345 3.409386 9 H 2.158351 1.088029 2.164016 3.420458 3.897168 10 C 3.786626 2.528398 1.481174 2.470027 3.760602 11 C 4.276821 3.765734 2.470690 1.502815 2.548829 12 H 3.411365 3.898304 3.425281 2.162253 1.089078 13 H 2.160478 3.412323 3.891642 3.405190 2.158360 14 H 4.858326 4.606218 3.430918 2.198845 2.716175 15 S 4.686113 3.699515 2.668730 3.044405 4.225763 16 O 6.009098 4.883031 3.863407 4.335624 5.604774 17 O 4.738169 4.088750 2.849530 2.367381 3.409523 18 H 4.896827 4.200487 2.836439 2.193072 3.344483 19 H 4.533136 3.319267 2.170363 2.827498 4.187952 6 7 8 9 10 6 C 0.000000 7 H 4.856986 0.000000 8 H 2.159554 4.770816 0.000000 9 H 3.413245 2.481589 2.482495 0.000000 10 C 4.269230 1.101510 4.667343 2.769549 0.000000 11 C 3.806119 3.847104 5.362471 4.629875 2.747027 12 H 2.160048 5.554830 4.308822 4.986200 4.626637 13 H 1.088567 5.924818 2.485053 4.308901 5.353869 14 H 4.090207 4.943312 5.926061 5.555166 3.846044 15 S 4.905278 2.460443 5.571233 4.051094 1.868943 16 O 6.317621 2.891597 6.854702 5.027393 2.643768 17 O 4.464931 3.652933 5.758372 4.797628 2.672830 18 H 4.559826 3.807372 5.976407 4.940479 2.752329 19 H 4.881792 1.749319 5.452179 3.571294 1.104689 11 12 13 14 15 11 C 0.000000 12 H 2.788779 0.000000 13 H 4.688643 2.487549 0.000000 14 H 1.107086 2.504699 4.785212 0.000000 15 S 2.733579 4.873967 5.893604 3.594730 0.000000 16 O 3.773267 6.215909 7.327585 4.597270 1.456119 17 O 1.441879 3.731940 5.353893 2.001319 1.690310 18 H 1.104402 3.596622 5.481102 1.802195 3.072702 19 H 2.749265 4.931593 5.960995 3.827730 2.477732 16 17 18 19 16 O 0.000000 17 O 2.716289 0.000000 18 H 3.772471 2.091831 0.000000 19 H 2.866554 2.944340 2.310512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959318 0.7331731 0.6077077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0403645591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 -0.000171 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704708968028E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-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 0.001129513 -0.000058836 0.002268958 2 6 -0.000167790 -0.000500417 -0.000870664 3 6 -0.001022785 -0.000609646 -0.003796963 4 6 -0.001972484 -0.000339826 -0.003688412 5 6 -0.000809436 -0.000090600 -0.000129437 6 6 0.000645346 -0.000009595 0.002576897 7 1 0.000081105 -0.000233393 -0.000269645 8 1 0.000210741 0.000029252 0.000418844 9 1 0.000019755 -0.000039901 -0.000018162 10 6 0.000019093 -0.002432224 -0.001980145 11 6 -0.000907686 0.000754036 -0.001823610 12 1 -0.000036838 -0.000009667 0.000085123 13 1 0.000142572 0.000023058 0.000448245 14 1 -0.000017845 0.000037261 -0.000212616 15 16 0.005967553 -0.005326598 0.001371984 16 8 0.001559830 0.006613929 0.003412243 17 8 -0.005156830 0.002455627 0.002326099 18 1 0.000178482 0.000138298 -0.000059007 19 1 0.000137706 -0.000400758 -0.000059732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613929 RMS 0.001990302 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003178017 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 = 0.26858 NET REACTION COORDINATE UP TO THIS POINT = 5.10974 # 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 2.793911 -1.115608 -0.395510 2 6 0 1.589516 -1.549353 0.163292 3 6 0 0.618681 -0.608938 0.534668 4 6 0 0.896179 0.769456 0.411033 5 6 0 2.129181 1.196295 -0.092825 6 6 0 3.064396 0.251742 -0.525582 7 1 0 -0.939206 -2.084045 0.918425 8 1 0 3.525155 -1.847292 -0.737734 9 1 0 1.392371 -2.613276 0.277338 10 6 0 -0.768895 -0.996102 0.877255 11 6 0 -0.264916 1.701035 0.619101 12 1 0 2.344405 2.259865 -0.185668 13 1 0 4.001839 0.580091 -0.971162 14 1 0 -0.047424 2.754704 0.357050 15 16 0 -1.810330 -0.263638 -0.480913 16 8 0 -3.184052 -0.554387 -0.093963 17 8 0 -1.278511 1.339360 -0.337917 18 1 0 -0.684671 1.661262 1.640177 19 1 0 -1.097286 -0.620854 1.863326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.419416 1.401720 0.000000 4 C 2.793808 2.432892 1.411475 0.000000 5 C 2.424537 2.809878 2.436027 1.398699 0.000000 6 C 1.399902 2.427707 2.801147 2.417942 1.397886 7 H 4.074367 2.692686 2.179500 3.430532 4.604157 8 H 1.089585 2.155762 3.405894 3.883110 3.409995 9 H 2.158715 1.088028 2.163835 3.421543 3.897787 10 C 3.785208 2.525457 1.480753 2.471240 3.761184 11 C 4.280109 3.769841 2.474641 1.503088 2.548196 12 H 3.411730 3.898945 3.424477 2.162113 1.089092 13 H 2.160060 3.411864 3.889354 3.404621 2.158247 14 H 4.859922 4.608906 3.433560 2.198752 2.714523 15 S 4.683181 3.691479 2.655321 3.031178 4.219214 16 O 6.011818 4.882939 3.854729 4.319244 5.594224 17 O 4.755503 4.101396 2.855978 2.369598 3.419489 18 H 4.894442 4.202519 2.841599 2.192077 3.337253 19 H 4.526427 3.312270 2.170258 2.831258 4.187918 6 7 8 9 10 6 C 0.000000 7 H 4.854883 0.000000 8 H 2.159456 4.767539 0.000000 9 H 3.413016 2.475344 2.483117 0.000000 10 C 4.268394 1.101963 4.666002 2.765180 0.000000 11 C 3.807239 3.856305 5.366214 4.634294 2.755936 12 H 2.160205 5.556139 4.309023 4.986807 4.628581 13 H 1.088647 5.923013 2.484734 4.308790 5.353590 14 H 4.089900 4.952162 5.927920 5.558288 3.854825 15 S 4.902098 2.455786 5.571473 4.043889 1.861642 16 O 6.315002 2.898986 6.862908 5.031952 2.640334 17 O 4.480957 3.662407 5.778391 4.809935 2.681554 18 H 4.553325 3.822700 5.973863 4.943997 2.765994 19 H 4.877285 1.748930 5.443953 3.561390 1.104983 11 12 13 14 15 11 C 0.000000 12 H 2.787203 0.000000 13 H 4.689419 2.487113 0.000000 14 H 1.107336 2.502050 4.784310 0.000000 15 S 2.730984 4.870017 5.893516 3.594497 0.000000 16 O 3.757226 6.204214 7.327588 4.581696 1.456495 17 O 1.440162 3.741127 5.372112 2.000438 1.694958 18 H 1.104705 3.587108 5.472787 1.802253 3.077559 19 H 2.762626 4.933778 5.956314 3.842587 2.476184 16 17 18 19 16 O 0.000000 17 O 2.697569 0.000000 18 H 3.763409 2.090245 0.000000 19 H 2.861816 2.953092 2.329828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003737 0.7343714 0.6075749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0891659975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000190 0.000112 Rot= 1.000000 -0.000024 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713996314267E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 0.001318178 -0.000037065 0.002023577 2 6 0.000168465 -0.000430785 -0.000898056 3 6 -0.000511545 -0.000607215 -0.002854751 4 6 -0.001528962 -0.000363017 -0.003057714 5 6 -0.000661080 -0.000126686 -0.000345370 6 6 0.000832941 0.000054209 0.002412054 7 1 0.000095794 -0.000197077 -0.000208340 8 1 0.000208238 0.000034776 0.000370260 9 1 0.000028867 -0.000037881 -0.000067628 10 6 0.000366679 -0.002161190 -0.001444956 11 6 -0.000814670 0.000369115 -0.001665334 12 1 -0.000052186 -0.000008881 0.000011810 13 1 0.000143788 0.000030050 0.000429513 14 1 -0.000036124 0.000005642 -0.000207612 15 16 0.003793085 -0.003829216 0.000515977 16 8 0.001054099 0.005939825 0.003017792 17 8 -0.004681062 0.001586929 0.002085574 18 1 0.000152377 0.000100360 -0.000066663 19 1 0.000123118 -0.000321894 -0.000050134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939825 RMS 0.001618402 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003643185 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.37858 # 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 2.799623 -1.115591 -0.387700 2 6 0 1.590697 -1.551031 0.159814 3 6 0 0.617253 -0.611384 0.524398 4 6 0 0.890689 0.767853 0.399676 5 6 0 2.126768 1.195851 -0.094493 6 6 0 3.068116 0.252048 -0.516149 7 1 0 -0.934688 -2.092934 0.909125 8 1 0 3.536047 -1.846074 -0.721252 9 1 0 1.394140 -2.615117 0.273483 10 6 0 -0.767140 -1.004162 0.871764 11 6 0 -0.267886 1.701893 0.612682 12 1 0 2.341687 2.259595 -0.186394 13 1 0 4.009869 0.581939 -0.951562 14 1 0 -0.049256 2.754706 0.347137 15 16 0 -1.805768 -0.268621 -0.480441 16 8 0 -3.181881 -0.537400 -0.085217 17 8 0 -1.291901 1.343236 -0.332044 18 1 0 -0.678150 1.665404 1.638070 19 1 0 -1.091907 -0.634710 1.861440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418447 1.401231 0.000000 4 C 2.794880 2.434084 1.411601 0.000000 5 C 2.425174 2.810232 2.434699 1.398312 0.000000 6 C 1.399652 2.427095 2.799104 2.417846 1.398104 7 H 4.072104 2.689367 2.179800 3.431565 4.603897 8 H 1.089579 2.155857 3.405211 3.884200 3.410601 9 H 2.158963 1.088041 2.163667 3.422553 3.898156 10 C 3.784239 2.522961 1.480366 2.472104 3.761437 11 C 4.283525 3.773715 2.478410 1.503362 2.547654 12 H 3.412054 3.899322 3.423656 2.161983 1.089123 13 H 2.159686 3.411321 3.887457 3.404364 2.158130 14 H 4.861614 4.611280 3.436017 2.198599 2.712958 15 S 4.683544 3.686526 2.645415 3.019894 4.214080 16 O 6.016992 4.885180 3.848445 4.304025 5.584443 17 O 4.773835 4.114374 2.863373 2.372800 3.430081 18 H 4.892094 4.204564 2.846419 2.190998 3.330138 19 H 4.520385 3.306287 2.170128 2.834541 4.187659 6 7 8 9 10 6 C 0.000000 7 H 4.853122 0.000000 8 H 2.159431 4.765139 0.000000 9 H 3.412675 2.469850 2.483685 0.000000 10 C 4.267734 1.102222 4.665184 2.761204 0.000000 11 C 3.808571 3.864351 5.370042 4.638314 2.763894 12 H 2.160250 5.556915 4.309186 4.987198 4.629969 13 H 1.088720 5.921634 2.484511 4.308589 5.353508 14 H 4.089812 4.959781 5.929842 5.560918 3.862600 15 S 4.901746 2.453119 5.575063 4.039041 1.856940 16 O 6.314380 2.908312 6.873698 5.038407 2.639063 17 O 4.498259 3.670881 5.799333 4.821829 2.689759 18 H 4.546729 3.836962 5.971293 4.947660 2.778799 19 H 4.872890 1.748724 5.436512 3.553033 1.105182 11 12 13 14 15 11 C 0.000000 12 H 2.785575 0.000000 13 H 4.690452 2.486532 0.000000 14 H 1.107578 2.499280 4.783726 0.000000 15 S 2.728173 4.866182 5.896358 3.593150 0.000000 16 O 3.740704 6.192191 7.329717 4.564892 1.456754 17 O 1.438663 3.750186 5.391859 1.999426 1.698283 18 H 1.105020 3.577870 5.464212 1.802386 3.082218 19 H 2.774549 4.935605 5.951582 3.855953 2.475485 16 17 18 19 16 O 0.000000 17 O 2.677637 0.000000 18 H 3.753763 2.088500 0.000000 19 H 2.857785 2.960345 2.347683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058732 0.7349021 0.6070975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128203221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721816054863E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426474 0.000021806 0.001821540 2 6 0.000434394 -0.000356865 -0.000815517 3 6 -0.000196486 -0.000604908 -0.002238217 4 6 -0.001143102 -0.000397511 -0.002539028 5 6 -0.000504072 -0.000143293 -0.000459162 6 6 0.000951281 0.000131786 0.002203912 7 1 0.000087415 -0.000159802 -0.000178385 8 1 0.000200319 0.000040477 0.000326774 9 1 0.000045490 -0.000033699 -0.000086406 10 6 0.000446952 -0.001799314 -0.001250934 11 6 -0.000668578 0.000090782 -0.001485731 12 1 -0.000059308 -0.000007883 -0.000034575 13 1 0.000135804 0.000037593 0.000397027 14 1 -0.000039326 -0.000016059 -0.000189239 15 16 0.002065528 -0.002748665 0.000213600 16 8 0.000577539 0.005167751 0.002644560 17 8 -0.004000728 0.000967057 0.001792338 18 1 0.000132618 0.000068036 -0.000070000 19 1 0.000107788 -0.000257292 -0.000052557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167751 RMS 0.001325823 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421298 at pt 72 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.64752 # 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 2.806734 -1.115270 -0.379304 2 6 0 1.593163 -1.552668 0.156239 3 6 0 0.616718 -0.614229 0.514586 4 6 0 0.885891 0.765829 0.388460 5 6 0 2.124646 1.195327 -0.096782 6 6 0 3.072942 0.252759 -0.506059 7 1 0 -0.930049 -2.101474 0.899301 8 1 0 3.548499 -1.844350 -0.703945 9 1 0 1.397184 -2.617025 0.268527 10 6 0 -0.764973 -1.012039 0.865827 11 6 0 -0.270600 1.701818 0.605980 12 1 0 2.338269 2.259338 -0.189122 13 1 0 4.019053 0.584533 -0.930603 14 1 0 -0.051287 2.753773 0.336671 15 16 0 -1.803168 -0.272818 -0.480181 16 8 0 -3.180937 -0.520164 -0.076097 17 8 0 -1.305128 1.345946 -0.326221 18 1 0 -0.671394 1.668638 1.635558 19 1 0 -1.086285 -0.647969 1.858816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417901 1.400901 0.000000 4 C 2.796002 2.435074 1.411708 0.000000 5 C 2.425679 2.810332 2.433538 1.398014 0.000000 6 C 1.399442 2.426510 2.797574 2.417974 1.398287 7 H 4.070746 2.686993 2.179999 3.432204 4.603503 8 H 1.089572 2.156000 3.404901 3.885340 3.411106 9 H 2.159117 1.088059 2.163531 3.423376 3.898292 10 C 3.783926 2.521230 1.480100 2.472660 3.761513 11 C 4.286812 3.777243 2.481887 1.503617 2.547080 12 H 3.412272 3.899467 3.422912 2.161845 1.089165 13 H 2.159393 3.410835 3.886063 3.404336 2.158033 14 H 4.863167 4.613264 3.438214 2.198387 2.711332 15 S 4.687334 3.684849 2.638555 3.010708 4.210721 16 O 6.024805 4.889997 3.844468 4.290533 5.576069 17 O 4.792474 4.127326 2.871016 2.376524 3.440738 18 H 4.889496 4.206353 2.850840 2.189852 3.323080 19 H 4.514770 3.301014 2.169865 2.837296 4.187145 6 7 8 9 10 6 C 0.000000 7 H 4.851947 0.000000 8 H 2.159440 4.763812 0.000000 9 H 3.412303 2.465701 2.484127 0.000000 10 C 4.267480 1.102379 4.665080 2.758200 0.000000 11 C 3.809945 3.871168 5.373708 4.641960 2.770731 12 H 2.160220 5.557270 4.309287 4.987384 4.630868 13 H 1.088778 5.920878 2.484405 4.308374 5.353794 14 H 4.089752 4.966105 5.931617 5.563109 3.869198 15 S 4.904422 2.451386 5.582126 4.037094 1.853654 16 O 6.316112 2.918636 6.887159 5.047255 2.639326 17 O 4.516071 3.677947 5.820512 4.833358 2.696820 18 H 4.539965 3.850028 5.968404 4.951231 2.790568 19 H 4.868585 1.748644 5.429576 3.545958 1.105358 11 12 13 14 15 11 C 0.000000 12 H 2.783741 0.000000 13 H 4.691540 2.485921 0.000000 14 H 1.107806 2.496178 4.783227 0.000000 15 S 2.725381 4.862924 5.902220 3.591182 0.000000 16 O 3.724579 6.180617 7.334193 4.547938 1.456952 17 O 1.437321 3.758646 5.412202 1.998379 1.700631 18 H 1.105335 3.568816 5.455342 1.802541 3.086505 19 H 2.785039 4.937009 5.946798 3.867815 2.474988 16 17 18 19 16 O 0.000000 17 O 2.657741 0.000000 18 H 3.744118 2.086702 0.000000 19 H 2.854433 2.966138 2.364032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126646 0.7347560 0.6062475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139146877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000393 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728411764894E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457480 0.000087473 0.001664214 2 6 0.000616305 -0.000282389 -0.000683623 3 6 -0.000018422 -0.000586165 -0.001854215 4 6 -0.000819109 -0.000415107 -0.002122950 5 6 -0.000342197 -0.000139782 -0.000486992 6 6 0.000998811 0.000202281 0.001967925 7 1 0.000073041 -0.000128446 -0.000164787 8 1 0.000188415 0.000045714 0.000293658 9 1 0.000061966 -0.000027921 -0.000084058 10 6 0.000420794 -0.001473574 -0.001191112 11 6 -0.000495075 -0.000087797 -0.001295558 12 1 -0.000057022 -0.000007433 -0.000055548 13 1 0.000121999 0.000042812 0.000355828 14 1 -0.000033978 -0.000028459 -0.000164326 15 16 0.000683398 -0.001925111 0.000150290 16 8 0.000166603 0.004349945 0.002330832 17 8 -0.003235615 0.000542172 0.001468173 18 1 0.000117074 0.000042067 -0.000069657 19 1 0.000095530 -0.000210280 -0.000058096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349945 RMS 0.001091284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005363170 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91646 # 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 2.815140 -1.114551 -0.370186 2 6 0 1.596876 -1.554201 0.152812 3 6 0 0.616822 -0.617409 0.504745 4 6 0 0.881887 0.763412 0.377342 5 6 0 2.123013 1.194799 -0.099441 6 6 0 3.078777 0.253926 -0.495514 7 1 0 -0.925532 -2.109682 0.888259 8 1 0 3.562439 -1.842075 -0.685481 9 1 0 1.401724 -2.618921 0.263259 10 6 0 -0.762679 -1.019687 0.858982 11 6 0 -0.272805 1.700950 0.599136 12 1 0 2.334583 2.259154 -0.193078 13 1 0 4.029126 0.587852 -0.908862 14 1 0 -0.053146 2.752092 0.326103 15 16 0 -1.802727 -0.276201 -0.479900 16 8 0 -3.181388 -0.503297 -0.066492 17 8 0 -1.317495 1.347642 -0.320767 18 1 0 -0.664343 1.670895 1.632686 19 1 0 -1.080375 -0.661002 1.855292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417696 1.400694 0.000000 4 C 2.796965 2.435765 1.411792 0.000000 5 C 2.425993 2.810241 2.432642 1.397788 0.000000 6 C 1.399265 2.426042 2.796599 2.418219 1.398428 7 H 4.070208 2.685513 2.180096 3.432559 4.603126 8 H 1.089568 2.156164 3.404865 3.886324 3.411450 9 H 2.159195 1.088077 2.163432 3.423948 3.898239 10 C 3.784262 2.520294 1.479978 2.473057 3.761614 11 C 4.289760 3.780334 2.484982 1.503823 2.546398 12 H 3.412358 3.899427 3.422320 2.161702 1.089212 13 H 2.159192 3.410481 3.885197 3.404447 2.157965 14 H 4.864443 4.614841 3.440102 2.198126 2.709597 15 S 4.694631 3.686585 2.634419 3.003799 4.209516 16 O 6.035247 4.897377 3.842621 4.279222 5.569676 17 O 4.810770 4.139871 2.878277 2.380328 3.451006 18 H 4.886410 4.207658 2.854815 2.188662 3.316064 19 H 4.509268 3.296046 2.169414 2.839676 4.186487 6 7 8 9 10 6 C 0.000000 7 H 4.851387 0.000000 8 H 2.159453 4.763418 0.000000 9 H 3.411964 2.462939 2.484409 0.000000 10 C 4.267732 1.102483 4.665655 2.756280 0.000000 11 C 3.811199 3.876927 5.377022 4.645229 2.776574 12 H 2.160146 5.557371 4.309312 4.987393 4.631486 13 H 1.088819 5.920724 2.484400 4.308190 5.354517 14 H 4.089600 4.971310 5.933138 5.564924 3.874753 15 S 4.910230 2.450099 5.592784 4.038457 1.851236 16 O 6.320373 2.929320 6.903237 5.058609 2.640703 17 O 4.533648 3.683541 5.841324 4.844468 2.702568 18 H 4.532988 3.862015 5.964943 4.954441 2.801342 19 H 4.864353 1.748658 5.422747 3.539609 1.105540 11 12 13 14 15 11 C 0.000000 12 H 2.781667 0.000000 13 H 4.692511 2.485372 0.000000 14 H 1.108014 2.492747 4.782679 0.000000 15 S 2.722885 4.860826 5.911100 3.589043 0.000000 16 O 3.709666 6.170340 7.341097 4.531841 1.457115 17 O 1.436114 3.766276 5.432264 1.997373 1.702245 18 H 1.105636 3.559918 5.446200 1.802694 3.090327 19 H 2.794444 4.938124 5.941985 3.878508 2.474466 16 17 18 19 16 O 0.000000 17 O 2.639077 0.000000 18 H 3.734948 2.084965 0.000000 19 H 2.851733 2.970877 2.379155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207200 0.7339459 0.6050093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926379824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733988843137E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425221 0.000139827 0.001536480 2 6 0.000720042 -0.000211590 -0.000542858 3 6 0.000075596 -0.000547689 -0.001607614 4 6 -0.000555711 -0.000407826 -0.001785476 5 6 -0.000188012 -0.000124133 -0.000453154 6 6 0.000990980 0.000251848 0.001728487 7 1 0.000059349 -0.000103525 -0.000160994 8 1 0.000172757 0.000049804 0.000268638 9 1 0.000073666 -0.000021737 -0.000071430 10 6 0.000360582 -0.001212797 -0.001183138 11 6 -0.000326113 -0.000190125 -0.001111991 12 1 -0.000048058 -0.000007193 -0.000058527 13 1 0.000106037 0.000044940 0.000311363 14 1 -0.000025474 -0.000033645 -0.000138106 15 16 -0.000385672 -0.001272796 0.000170321 16 8 -0.000154964 0.003540122 0.002097106 17 8 -0.002489117 0.000263581 0.001131902 18 1 0.000103224 0.000021982 -0.000066692 19 1 0.000085666 -0.000179049 -0.000064317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540122 RMS 0.000909422 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376576 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18535 # 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 2.824621 -1.113429 -0.360314 2 6 0 1.601681 -1.555573 0.149701 3 6 0 0.617372 -0.620797 0.494604 4 6 0 0.878746 0.760707 0.366382 5 6 0 2.122042 1.194329 -0.102178 6 6 0 3.085455 0.255522 -0.484719 7 1 0 -0.921218 -2.117617 0.875398 8 1 0 3.577614 -1.839294 -0.665729 9 1 0 1.407701 -2.620719 0.258242 10 6 0 -0.760414 -1.027115 0.850942 11 6 0 -0.274346 1.699453 0.592277 12 1 0 2.331093 2.259080 -0.197477 13 1 0 4.039792 0.591762 -0.886913 14 1 0 -0.054597 2.749876 0.315823 15 16 0 -1.804532 -0.278693 -0.479500 16 8 0 -3.183243 -0.487466 -0.056202 17 8 0 -1.328443 1.348496 -0.316053 18 1 0 -0.657107 1.672145 1.629476 19 1 0 -1.074216 -0.674233 1.850767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417751 1.400581 0.000000 4 C 2.797660 2.436132 1.411846 0.000000 5 C 2.426107 2.810014 2.432049 1.397628 0.000000 6 C 1.399120 2.425725 2.796148 2.418502 1.398521 7 H 4.070220 2.684688 2.180076 3.432741 4.602833 8 H 1.089567 2.156324 3.405016 3.887048 3.411619 9 H 2.159212 1.088092 2.163371 3.424255 3.898047 10 C 3.785111 2.520020 1.479988 2.473449 3.761889 11 C 4.292240 3.782928 2.487622 1.503959 2.545603 12 H 3.412316 3.899250 3.421916 2.161567 1.089256 13 H 2.159079 3.410278 3.884822 3.404629 2.157929 14 H 4.865407 4.616032 3.441649 2.197836 2.707806 15 S 4.705321 3.691693 2.632780 2.999308 4.210718 16 O 6.048036 4.907010 3.842634 4.270394 5.565662 17 O 4.828143 4.151646 2.884696 2.383882 3.460543 18 H 4.882737 4.208328 2.858289 2.187458 3.309170 19 H 4.503632 3.291020 2.168756 2.841920 4.185879 6 7 8 9 10 6 C 0.000000 7 H 4.851303 0.000000 8 H 2.159453 4.763614 0.000000 9 H 3.411687 2.461272 2.484525 0.000000 10 C 4.268473 1.102565 4.666734 2.755284 0.000000 11 C 3.812233 3.881833 5.379860 4.648090 2.781608 12 H 2.160050 5.557343 4.309262 4.987260 4.632027 13 H 1.088841 5.920987 2.484465 4.308052 5.355640 14 H 4.089328 4.975605 5.934381 5.566410 3.879458 15 S 4.919084 2.449006 5.606928 4.043240 1.849431 16 O 6.327103 2.939732 6.921571 5.072121 2.642770 17 O 4.550334 3.687726 5.861200 4.854993 2.707039 18 H 4.525861 3.873072 5.960791 4.957056 2.811191 19 H 4.860227 1.748745 5.415684 3.533391 1.105734 11 12 13 14 15 11 C 0.000000 12 H 2.779425 0.000000 13 H 4.693268 2.484939 0.000000 14 H 1.108199 2.489151 4.782055 0.000000 15 S 2.720889 4.860372 5.922820 3.587067 0.000000 16 O 3.696596 6.162091 7.350309 4.517435 1.457262 17 O 1.435045 3.772986 5.451281 1.996451 1.703268 18 H 1.105909 3.551280 5.436938 1.802834 3.093564 19 H 2.803208 4.939206 5.937230 3.888471 2.473855 16 17 18 19 16 O 0.000000 17 O 2.622702 0.000000 18 H 3.726499 2.083393 0.000000 19 H 2.849458 2.975092 2.393416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298325 0.7325238 0.6033987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0494774377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738746378371E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346064 0.000170379 0.001421451 2 6 0.000758846 -0.000149095 -0.000417230 3 6 0.000122586 -0.000494270 -0.001431743 4 6 -0.000350734 -0.000379374 -0.001504989 5 6 -0.000055128 -0.000104591 -0.000381994 6 6 0.000947291 0.000275612 0.001509103 7 1 0.000048205 -0.000083459 -0.000162726 8 1 0.000154119 0.000052117 0.000247428 9 1 0.000078962 -0.000015966 -0.000056486 10 6 0.000296345 -0.001011140 -0.001192922 11 6 -0.000185692 -0.000239798 -0.000949146 12 1 -0.000036141 -0.000006738 -0.000051430 13 1 0.000091015 0.000044300 0.000268735 14 1 -0.000017090 -0.000033900 -0.000113892 15 16 -0.001154186 -0.000757125 0.000198235 16 8 -0.000374676 0.002792566 0.001948377 17 8 -0.001835777 0.000092903 0.000802121 18 1 0.000089240 0.000007108 -0.000061963 19 1 0.000076750 -0.000159531 -0.000070928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792566 RMS 0.000776808 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007330809 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45419 # 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 2.834826 -1.111972 -0.349822 2 6 0 1.607308 -1.556744 0.146984 3 6 0 0.618229 -0.624231 0.484134 4 6 0 0.876473 0.757867 0.355745 5 6 0 2.121827 1.193950 -0.104703 6 6 0 3.092747 0.257449 -0.473852 7 1 0 -0.917137 -2.125294 0.860350 8 1 0 3.593542 -1.836139 -0.644930 9 1 0 1.414790 -2.622346 0.253759 10 6 0 -0.758266 -1.034312 0.841592 11 6 0 -0.275209 1.697504 0.585511 12 1 0 2.328171 2.259119 -0.201650 13 1 0 4.050744 0.596050 -0.865233 14 1 0 -0.055555 2.747344 0.306137 15 16 0 -1.808459 -0.280249 -0.478989 16 8 0 -3.186293 -0.473251 -0.044996 17 8 0 -1.337627 1.348704 -0.312445 18 1 0 -0.649976 1.672415 1.625931 19 1 0 -1.067974 -0.687965 1.845197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417991 1.400546 0.000000 4 C 2.798083 2.436211 1.411867 0.000000 5 C 2.426052 2.809697 2.431732 1.397529 0.000000 6 C 1.399007 2.425543 2.796129 2.418784 1.398567 7 H 4.070450 2.684206 2.179925 3.432824 4.602609 8 H 1.089567 2.156459 3.405290 3.887503 3.411632 9 H 2.159176 1.088104 2.163341 3.424328 3.897757 10 C 3.786266 2.520189 1.480095 2.473929 3.762388 11 C 4.294220 3.785011 2.489772 1.504022 2.544748 12 H 3.412171 3.898974 3.421683 2.161452 1.089294 13 H 2.159038 3.410203 3.884847 3.404844 2.157918 14 H 4.866098 4.616884 3.442846 2.197535 2.706070 15 S 4.718956 3.699830 2.633390 2.997219 4.214321 16 O 6.062571 4.918275 3.844107 4.264073 5.564105 17 O 4.844140 4.162372 2.890049 2.387008 3.469139 18 H 4.878551 4.208335 2.861229 2.186280 3.302562 19 H 4.497748 3.285702 2.167910 2.844253 4.185516 6 7 8 9 10 6 C 0.000000 7 H 4.851466 0.000000 8 H 2.159439 4.764000 0.000000 9 H 3.411477 2.460263 2.484496 0.000000 10 C 4.269583 1.102648 4.668073 2.754918 0.000000 11 C 3.813021 3.886051 5.382179 4.650512 2.785991 12 H 2.159943 5.557242 4.309153 4.987019 4.632617 13 H 1.088847 5.921417 2.484575 4.307954 5.357043 14 H 4.088981 4.979164 5.935382 5.567605 3.883483 15 S 4.930614 2.447953 5.624050 4.051132 1.848094 16 O 6.335943 2.949232 6.941437 5.087026 2.645023 17 O 4.565643 3.690653 5.879643 4.864733 2.710393 18 H 4.518760 3.883309 5.956023 4.958941 2.820158 19 H 4.856274 1.748883 5.408213 3.526843 1.105938 11 12 13 14 15 11 C 0.000000 12 H 2.777161 0.000000 13 H 4.693796 2.484632 0.000000 14 H 1.108360 2.485632 4.781408 0.000000 15 S 2.719471 4.861791 5.936947 3.585444 0.000000 16 O 3.685665 6.156274 7.361446 4.505225 1.457405 17 O 1.434126 3.778784 5.468692 1.995632 1.703792 18 H 1.106144 3.543111 5.427820 1.802960 3.096073 19 H 2.811717 4.940516 5.932655 3.898083 2.473134 16 17 18 19 16 O 0.000000 17 O 2.609333 0.000000 18 H 3.718708 2.082055 0.000000 19 H 2.847140 2.979288 2.407114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396650 0.7305974 0.6014760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9870073782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742872777694E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237049 0.000180410 0.001308506 2 6 0.000748651 -0.000098513 -0.000318761 3 6 0.000143982 -0.000434056 -0.001290093 4 6 -0.000200682 -0.000338489 -0.001269265 5 6 0.000047266 -0.000085746 -0.000293117 6 6 0.000884029 0.000276807 0.001324656 7 1 0.000039738 -0.000066679 -0.000166138 8 1 0.000134336 0.000052261 0.000226898 9 1 0.000078441 -0.000011100 -0.000043680 10 6 0.000239338 -0.000856539 -0.001201692 11 6 -0.000085014 -0.000255771 -0.000815017 12 1 -0.000024300 -0.000005894 -0.000039985 13 1 0.000078528 0.000041709 0.000231626 14 1 -0.000010346 -0.000031286 -0.000093384 15 16 -0.001648149 -0.000365564 0.000204194 16 8 -0.000492995 0.002152616 0.001872438 17 8 -0.001312555 -0.000003620 0.000496681 18 1 0.000074636 -0.000003280 -0.000056303 19 1 0.000068049 -0.000147264 -0.000077562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152616 RMS 0.000684915 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008109738 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72305 # 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 2.845340 -1.110296 -0.338970 2 6 0 1.613419 -1.557705 0.144639 3 6 0 0.619285 -0.627563 0.473466 4 6 0 0.874980 0.755044 0.345622 5 6 0 2.122348 1.193673 -0.106760 6 6 0 3.100387 0.259579 -0.463020 7 1 0 -0.913294 -2.132693 0.843090 8 1 0 3.609637 -1.832777 -0.623614 9 1 0 1.422516 -2.623766 0.249825 10 6 0 -0.756278 -1.041253 0.831001 11 6 0 -0.275517 1.695276 0.578891 12 1 0 2.326029 2.259257 -0.205099 13 1 0 4.061706 0.600493 -0.844097 14 1 0 -0.056068 2.744685 0.297212 15 16 0 -1.814157 -0.280910 -0.478438 16 8 0 -3.190151 -0.460952 -0.032682 17 8 0 -1.344977 1.348460 -0.310215 18 1 0 -0.643323 1.671814 1.622038 19 1 0 -1.061879 -0.702302 1.838616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418347 1.400569 0.000000 4 C 2.798299 2.436082 1.411852 0.000000 5 C 2.425883 2.809322 2.431616 1.397487 0.000000 6 C 1.398926 2.425457 2.796407 2.419054 1.398575 7 H 4.070614 2.683790 2.179642 3.432845 4.602396 8 H 1.089565 2.156562 3.405632 3.887748 3.411534 9 H 2.159097 1.088115 2.163336 3.424227 3.897404 10 C 3.787513 2.520572 1.480252 2.474526 3.763080 11 C 4.295748 3.786627 2.491459 1.504026 2.543910 12 H 3.411963 3.898632 3.421572 2.161364 1.089324 13 H 2.159050 3.410209 3.885145 3.405076 2.157925 14 H 4.866597 4.617470 3.443722 2.197240 2.704501 15 S 4.734790 3.710351 2.635892 2.997288 4.220024 16 O 6.078043 4.930375 3.846524 4.259935 5.564702 17 O 4.858504 4.171905 2.894330 2.389660 3.476736 18 H 4.874060 4.207778 2.863657 2.185166 3.296407 19 H 4.491626 3.280015 2.166919 2.846808 4.185512 6 7 8 9 10 6 C 0.000000 7 H 4.851652 0.000000 8 H 2.159417 4.764250 0.000000 9 H 3.411316 2.459497 2.484362 0.000000 10 C 4.270892 1.102743 4.669436 2.754861 0.000000 11 C 3.813598 3.889719 5.384014 4.652497 2.789853 12 H 2.159830 5.557081 4.309008 4.986703 4.633302 13 H 1.088842 5.921785 2.484710 4.307881 5.358569 14 H 4.088632 4.982132 5.936200 5.568548 3.886972 15 S 4.944199 2.446853 5.643306 4.061452 1.847122 16 O 6.346276 2.957325 6.961912 5.102379 2.646967 17 O 4.579330 3.692545 5.896328 4.873525 2.712871 18 H 4.511900 3.892803 5.950864 4.960108 2.828291 19 H 4.852546 1.749047 5.400335 3.519731 1.106150 11 12 13 14 15 11 C 0.000000 12 H 2.775024 0.000000 13 H 4.694141 2.484430 0.000000 14 H 1.108494 2.482407 4.780817 0.000000 15 S 2.718579 4.865008 5.952843 3.584235 0.000000 16 O 3.676742 6.152846 7.373906 4.495266 1.457557 17 O 1.433366 3.783766 5.484224 1.994919 1.703900 18 H 1.106339 3.535615 5.419120 1.803076 3.097738 19 H 2.820223 4.942219 5.928352 3.907596 2.472293 16 17 18 19 16 O 0.000000 17 O 2.599166 0.000000 18 H 3.711215 2.080980 0.000000 19 H 2.844212 2.983831 2.420439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498393 0.7283201 0.5993396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9102173911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746526636350E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.94D-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 0.001114061 0.000176638 0.001194671 2 6 0.000706038 -0.000060939 -0.000250516 3 6 0.000150385 -0.000374735 -0.001167250 4 6 -0.000098406 -0.000293959 -0.001072093 5 6 0.000117172 -0.000068944 -0.000200009 6 6 0.000812319 0.000263580 0.001178708 7 1 0.000033522 -0.000052339 -0.000168314 8 1 0.000115472 0.000050308 0.000205932 9 1 0.000073863 -0.000007365 -0.000034711 10 6 0.000192552 -0.000738106 -0.001198476 11 6 -0.000023156 -0.000251997 -0.000710997 12 1 -0.000014282 -0.000004713 -0.000027439 13 1 0.000068575 0.000038107 0.000201620 14 1 -0.000005624 -0.000027481 -0.000077057 15 16 -0.001917787 -0.000087844 0.000187645 16 8 -0.000524444 0.001644166 0.001843908 17 8 -0.000919817 -0.000055701 0.000228459 18 1 0.000059962 -0.000009986 -0.000050701 19 1 0.000059597 -0.000138690 -0.000083380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917787 RMS 0.000621101 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008699750 at pt 36 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.99200 # 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 2.855792 -1.108503 -0.328048 2 6 0 1.619694 -1.558476 0.142554 3 6 0 0.620455 -0.630699 0.462765 4 6 0 0.874108 0.752348 0.336149 5 6 0 2.123492 1.193493 -0.108171 6 6 0 3.108133 0.261804 -0.452255 7 1 0 -0.909680 -2.139794 0.823896 8 1 0 3.625384 -1.829346 -0.602369 9 1 0 1.430417 -2.624981 0.246260 10 6 0 -0.754461 -1.047926 0.819374 11 6 0 -0.275461 1.692911 0.572416 12 1 0 2.324705 2.259478 -0.207503 13 1 0 4.072476 0.604929 -0.823550 14 1 0 -0.056256 2.742034 0.289052 15 16 0 -1.821159 -0.280819 -0.477921 16 8 0 -3.194371 -0.450523 -0.019163 17 8 0 -1.350639 1.347908 -0.309493 18 1 0 -0.637474 1.670513 1.617778 19 1 0 -1.056119 -0.717194 1.831138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418762 1.400637 0.000000 4 C 2.798391 2.435833 1.411803 0.000000 5 C 2.425654 2.808916 2.431618 1.397494 0.000000 6 C 1.398872 2.425421 2.796849 2.419315 1.398556 7 H 4.070542 2.683261 2.179242 3.432824 4.602139 8 H 1.089559 2.156635 3.406004 3.887863 3.411374 9 H 2.158988 1.088124 2.163348 3.424019 3.897014 10 C 3.788690 2.520983 1.480420 2.475223 3.763896 11 C 4.296918 3.787863 2.492760 1.503992 2.543146 12 H 3.411727 3.898250 3.421528 2.161303 1.089347 13 H 2.159095 3.410252 3.885593 3.405319 2.157942 14 H 4.866978 4.617863 3.444335 2.196963 2.703158 15 S 4.751988 3.722481 2.639846 2.999101 4.227361 16 O 6.093670 4.942564 3.849366 4.257425 5.566901 17 O 4.871176 4.180226 2.897667 2.391870 3.483383 18 H 4.869505 4.206835 2.865662 2.184143 3.290803 19 H 4.485338 3.273996 2.165832 2.849618 4.185878 6 7 8 9 10 6 C 0.000000 7 H 4.851706 0.000000 8 H 2.159396 4.764181 0.000000 9 H 3.411184 2.458684 2.484167 0.000000 10 C 4.272243 1.102854 4.670654 2.754860 0.000000 11 C 3.814018 3.892955 5.385444 4.654094 2.793316 12 H 2.159715 5.556854 4.308848 4.986341 4.634076 13 H 1.088831 5.921948 2.484855 4.307817 5.360079 14 H 4.088330 4.984640 5.936887 5.569280 3.890056 15 S 4.959135 2.445671 5.663767 4.073362 1.846421 16 O 6.357401 2.963815 6.982145 5.117361 2.648244 17 O 4.591367 3.693654 5.911135 4.881289 2.714736 18 H 4.505449 3.901639 5.945589 4.960696 2.835674 19 H 4.849053 1.749220 5.392153 3.512030 1.106368 11 12 13 14 15 11 C 0.000000 12 H 2.773110 0.000000 13 H 4.694357 2.484301 0.000000 14 H 1.108606 2.479597 4.780328 0.000000 15 S 2.718087 4.869746 5.969837 3.583403 0.000000 16 O 3.669375 6.151405 7.387022 4.487225 1.457728 17 O 1.432758 3.788075 5.497859 1.994310 1.703675 18 H 1.106497 3.528886 5.411025 1.803187 3.098509 19 H 2.828854 4.944351 5.924345 3.917144 2.471328 16 17 18 19 16 O 0.000000 17 O 2.591910 0.000000 18 H 3.703524 2.080156 0.000000 19 H 2.840220 2.988928 2.433502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600387 0.7258524 0.5970973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8252707290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749824745880E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989385 0.000166280 0.001081622 2 6 0.000646101 -0.000034853 -0.000209603 3 6 0.000147269 -0.000321094 -0.001058123 4 6 -0.000033444 -0.000251822 -0.000908299 5 6 0.000158909 -0.000054091 -0.000110756 6 6 0.000738952 0.000244542 0.001066497 7 1 0.000029014 -0.000040207 -0.000167836 8 1 0.000098775 0.000046843 0.000184817 9 1 0.000067149 -0.000004711 -0.000029600 10 6 0.000155503 -0.000646982 -0.001178910 11 6 0.000008134 -0.000238097 -0.000633340 12 1 -0.000006666 -0.000003365 -0.000015329 13 1 0.000060377 0.000034282 0.000178434 14 1 -0.000002716 -0.000023604 -0.000064608 15 16 -0.002026080 0.000091823 0.000160997 16 8 -0.000493560 0.001266145 0.001835180 17 8 -0.000634949 -0.000085583 0.000002429 18 1 0.000046056 -0.000013867 -0.000045985 19 1 0.000051789 -0.000131638 -0.000087585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026080 RMS 0.000573808 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009186076 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26103 # 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 2.865920 -1.106663 -0.317297 2 6 0 1.625889 -1.559087 0.140580 3 6 0 0.621669 -0.633605 0.452161 4 6 0 0.873682 0.749831 0.327381 5 6 0 2.125110 1.193410 -0.108830 6 6 0 3.115804 0.264060 -0.441528 7 1 0 -0.906265 -2.146599 0.803189 8 1 0 3.640444 -1.825925 -0.581672 9 1 0 1.438149 -2.626017 0.242797 10 6 0 -0.752803 -1.054353 0.806967 11 6 0 -0.275232 1.690504 0.566039 12 1 0 2.324119 2.259777 -0.208685 13 1 0 4.082930 0.609283 -0.803483 14 1 0 -0.056256 2.739465 0.281545 15 16 0 -1.829021 -0.280170 -0.477478 16 8 0 -3.198579 -0.441665 -0.004451 17 8 0 -1.354852 1.347123 -0.310290 18 1 0 -0.632642 1.668704 1.613129 19 1 0 -1.050788 -0.732523 1.822926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419197 1.400735 0.000000 4 C 2.798427 2.435532 1.411728 0.000000 5 C 2.425406 2.808499 2.431672 1.397538 0.000000 6 C 1.398842 2.425400 2.797355 2.419568 1.398519 7 H 4.070177 2.682541 2.178750 3.432770 4.601811 8 H 1.089550 2.156684 3.406383 3.887914 3.411188 9 H 2.158859 1.088133 2.163371 3.423759 3.896611 10 C 3.789705 2.521310 1.480570 2.475992 3.764771 11 C 4.297821 3.788815 2.493769 1.503937 2.542477 12 H 3.411490 3.897850 3.421508 2.161266 1.089365 13 H 2.159158 3.410299 3.886096 3.405567 2.157964 14 H 4.867282 4.618121 3.444749 2.196709 2.702044 15 S 4.769824 3.735509 2.644811 3.002216 4.235857 16 O 6.108866 4.954307 3.852224 4.255947 5.570101 17 O 4.882216 4.187381 2.900216 2.393689 3.489176 18 H 4.865094 4.205710 2.867363 2.183228 3.285764 19 H 4.478966 3.267735 2.164693 2.852650 4.186553 6 7 8 9 10 6 C 0.000000 7 H 4.851561 0.000000 8 H 2.159381 4.763742 0.000000 9 H 3.411066 2.457673 2.483949 0.000000 10 C 4.273532 1.102980 4.671645 2.754757 0.000000 11 C 3.814323 3.895870 5.386561 4.655374 2.796491 12 H 2.159599 5.556566 4.308689 4.985956 4.634917 13 H 1.088817 5.921854 2.485001 4.307753 5.361488 14 H 4.088085 4.986807 5.937469 5.569842 3.892853 15 S 4.974814 2.444410 5.684652 4.086097 1.845915 16 O 6.368714 2.968801 7.001542 5.131449 2.648699 17 O 4.601850 3.694206 5.924093 4.888006 2.716213 18 H 4.499499 3.909911 5.940442 4.960908 2.842424 19 H 4.845764 1.749388 5.383798 3.503845 1.106590 11 12 13 14 15 11 C 0.000000 12 H 2.771442 0.000000 13 H 4.694487 2.484217 0.000000 14 H 1.108696 2.477219 4.779941 0.000000 15 S 2.717857 4.875670 5.987368 3.582877 0.000000 16 O 3.662999 6.151398 7.400224 4.480577 1.457918 17 O 1.432287 3.791846 5.509730 1.993800 1.703194 18 H 1.106623 3.522898 5.403611 1.803293 3.098398 19 H 2.837660 4.946848 5.920602 3.926786 2.470248 16 17 18 19 16 O 0.000000 17 O 2.587011 0.000000 18 H 3.695166 2.079554 0.000000 19 H 2.834944 2.994661 2.446375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700557 0.7233268 0.5948407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7378383962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752845245750E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870901 0.000154469 0.000972133 2 6 0.000580198 -0.000017331 -0.000190096 3 6 0.000138295 -0.000275056 -0.000960958 4 6 0.000005388 -0.000214870 -0.000772212 5 6 0.000179455 -0.000040730 -0.000029420 6 6 0.000667913 0.000225441 0.000979948 7 1 0.000025733 -0.000030215 -0.000164554 8 1 0.000084550 0.000042655 0.000164284 9 1 0.000059780 -0.000002907 -0.000027595 10 6 0.000126557 -0.000576076 -0.001143598 11 6 0.000018838 -0.000220221 -0.000575962 12 1 -0.000001318 -0.000002034 -0.000004276 13 1 0.000053236 0.000030725 0.000160783 14 1 -0.000001199 -0.000020209 -0.000055356 15 16 -0.002030959 0.000193777 0.000136366 16 8 -0.000426519 0.001000306 0.001825874 17 8 -0.000429337 -0.000106901 -0.000183041 18 1 0.000033509 -0.000015741 -0.000042471 19 1 0.000044978 -0.000125081 -0.000089849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030959 RMS 0.000535527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009665062 at pt 36 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.53015 # 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 2.875575 -1.104806 -0.306889 2 6 0 1.631850 -1.559570 0.138567 3 6 0 0.622877 -0.636287 0.441732 4 6 0 0.873552 0.747507 0.319322 5 6 0 2.127058 1.193422 -0.108689 6 6 0 3.123284 0.266328 -0.430795 7 1 0 -0.903011 -2.153129 0.781404 8 1 0 3.654640 -1.822544 -0.561852 9 1 0 1.445504 -2.626906 0.239165 10 6 0 -0.751285 -1.060570 0.794033 11 6 0 -0.274976 1.688112 0.559704 12 1 0 2.324143 2.260159 -0.208563 13 1 0 4.093006 0.613546 -0.783739 14 1 0 -0.056186 2.737004 0.274535 15 16 0 -1.837392 -0.279161 -0.477109 16 8 0 -3.202515 -0.433972 0.011356 17 8 0 -1.357856 1.346122 -0.312551 18 1 0 -0.628932 1.666556 1.608076 19 1 0 -1.045898 -0.748165 1.814155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419626 1.400853 0.000000 4 C 2.798446 2.435220 1.411633 0.000000 5 C 2.425163 2.808083 2.431740 1.397609 0.000000 6 C 1.398829 2.425377 2.797866 2.419815 1.398471 7 H 4.069529 2.681617 2.178192 3.432694 4.601411 8 H 1.089539 2.156715 3.406754 3.887941 3.410999 9 H 2.158718 1.088141 2.163403 3.423481 3.896207 10 C 3.790527 2.521502 1.480693 2.476810 3.765666 11 C 4.298528 3.789562 2.494571 1.503873 2.541895 12 H 3.411266 3.897448 3.421489 2.161248 1.089378 13 H 2.159226 3.410333 3.886600 3.405815 2.157985 14 H 4.867523 4.618279 3.445021 2.196478 2.701122 15 S 4.787768 3.748886 2.650421 3.006255 4.245126 16 O 6.123273 4.965304 3.854839 4.255004 5.573793 17 O 4.891730 4.193436 2.902102 2.395159 3.494210 18 H 4.860978 4.204579 2.868879 2.182428 3.281252 19 H 4.472579 3.261335 2.163532 2.855844 4.187450 6 7 8 9 10 6 C 0.000000 7 H 4.851211 0.000000 8 H 2.159375 4.762961 0.000000 9 H 3.410952 2.456422 2.483729 0.000000 10 C 4.274710 1.103117 4.672387 2.754481 0.000000 11 C 3.814541 3.898552 5.387436 4.656412 2.799470 12 H 2.159484 5.556228 4.308538 4.985566 4.635806 13 H 1.088802 5.921515 2.485142 4.307682 5.362759 14 H 4.087879 4.988730 5.937950 5.570265 3.895460 15 S 4.990792 2.443088 5.705403 4.099068 1.845543 16 O 6.379785 2.972574 7.019778 5.144409 2.648346 17 O 4.610916 3.694372 5.935294 4.893687 2.717466 18 H 4.494080 3.917716 5.935604 4.960949 2.848658 19 H 4.842631 1.749547 5.375384 3.495331 1.106816 11 12 13 14 15 11 C 0.000000 12 H 2.769998 0.000000 13 H 4.694549 2.484157 0.000000 14 H 1.108767 2.475224 4.779625 0.000000 15 S 2.717773 4.882483 6.005045 3.582585 0.000000 16 O 3.657105 6.152289 7.413103 4.474789 1.458124 17 O 1.431927 3.795181 5.520017 1.993381 1.702522 18 H 1.106722 3.517555 5.396879 1.803393 3.097449 19 H 2.846650 4.949604 5.917064 3.936542 2.469073 16 17 18 19 16 O 0.000000 17 O 2.583877 0.000000 18 H 3.685792 2.079138 0.000000 19 H 2.828392 3.001039 2.459107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797810 0.7208343 0.5926342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521713772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755638887807E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762629 0.000143827 0.000868392 2 6 0.000515546 -0.000005568 -0.000185482 3 6 0.000126242 -0.000236502 -0.000874490 4 6 0.000027296 -0.000183729 -0.000658315 5 6 0.000185651 -0.000028572 0.000042434 6 6 0.000601410 0.000208953 0.000911334 7 1 0.000023299 -0.000022179 -0.000158982 8 1 0.000072605 0.000038370 0.000144927 9 1 0.000052660 -0.000001661 -0.000027742 10 6 0.000103969 -0.000519896 -0.001095851 11 6 0.000017316 -0.000201965 -0.000532840 12 1 0.000002184 -0.000000837 0.000005521 13 1 0.000046767 0.000027639 0.000147181 14 1 -0.000000647 -0.000017451 -0.000048541 15 16 -0.001975792 0.000238979 0.000120223 16 8 -0.000344233 0.000822020 0.001805417 17 8 -0.000278746 -0.000126468 -0.000332801 18 1 0.000022553 -0.000016303 -0.000040074 19 1 0.000039289 -0.000118657 -0.000090313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975792 RMS 0.000502374 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010197866 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79931 # 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 2.884686 -1.102936 -0.296936 2 6 0 1.637497 -1.559947 0.136391 3 6 0 0.624047 -0.638766 0.431521 4 6 0 0.873605 0.745367 0.311949 5 6 0 2.129220 1.193536 -0.107736 6 6 0 3.130503 0.268614 -0.420016 7 1 0 -0.899874 -2.159415 0.758921 8 1 0 3.667908 -1.819199 -0.543108 9 1 0 1.452385 -2.627678 0.235143 10 6 0 -0.749885 -1.066617 0.780785 11 6 0 -0.274794 1.685758 0.553361 12 1 0 2.324643 2.260634 -0.207116 13 1 0 4.102676 0.617746 -0.764176 14 1 0 -0.056133 2.734649 0.267871 15 16 0 -1.846028 -0.277966 -0.476789 16 8 0 -3.206033 -0.427043 0.028114 17 8 0 -1.359846 1.344888 -0.316188 18 1 0 -0.626374 1.664203 1.602612 19 1 0 -1.041409 -0.764012 1.804989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420040 1.400984 0.000000 4 C 2.798466 2.434918 1.411525 0.000000 5 C 2.424935 2.807678 2.431805 1.397698 0.000000 6 C 1.398830 2.425343 2.798353 2.420053 1.398416 7 H 4.068646 2.680515 2.177590 3.432604 4.600955 8 H 1.089527 2.156733 3.407112 3.887962 3.410818 9 H 2.158571 1.088149 2.163441 3.423203 3.895811 10 C 3.791162 2.521549 1.480787 2.477663 3.766564 11 C 4.299086 3.790161 2.495230 1.503807 2.541381 12 H 3.411059 3.897051 3.421463 2.161244 1.089388 13 H 2.159296 3.410348 3.887078 3.406058 2.158003 14 H 4.867697 4.618357 3.445193 2.196269 2.700347 15 S 4.805474 3.762235 2.656402 3.010934 4.254893 16 O 6.136722 4.975438 3.857081 4.254240 5.577603 17 O 4.899823 4.198447 2.903408 2.396306 3.498562 18 H 4.857251 4.203577 2.870309 2.181744 3.277212 19 H 4.466227 3.254884 2.162370 2.859139 4.188484 6 7 8 9 10 6 C 0.000000 7 H 4.850687 0.000000 8 H 2.159379 4.761897 0.000000 9 H 3.410838 2.454941 2.483516 0.000000 10 C 4.275766 1.103259 4.672897 2.754020 0.000000 11 C 3.814684 3.901069 5.388123 4.657267 2.802321 12 H 2.159371 5.555860 4.308397 4.985180 4.636731 13 H 1.088788 5.920976 2.485275 4.307604 5.363892 14 H 4.087684 4.990480 5.938324 5.570569 3.897948 15 S 5.006779 2.441728 5.725669 4.111876 1.845262 16 O 6.390341 2.975493 7.036722 5.156211 2.647307 17 O 4.618699 3.694262 5.944850 4.898355 2.718595 18 H 4.489190 3.925133 5.931194 4.960993 2.854476 19 H 4.839609 1.749697 5.366996 3.486642 1.107046 11 12 13 14 15 11 C 0.000000 12 H 2.768733 0.000000 13 H 4.694550 2.484110 0.000000 14 H 1.108823 2.473539 4.779340 0.000000 15 S 2.717756 4.889961 6.022622 3.582470 0.000000 16 O 3.651298 6.153643 7.425399 4.469413 1.458343 17 O 1.431658 3.798150 5.528885 1.993045 1.701711 18 H 1.106798 3.512741 5.390796 1.803487 3.095721 19 H 2.855809 4.952511 5.913669 3.946407 2.467825 16 17 18 19 16 O 0.000000 17 O 2.581994 0.000000 18 H 3.675187 2.078879 0.000000 19 H 2.820714 3.008031 2.471728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891696 0.7184293 0.5905181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710177609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758239844237E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-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 0.000666146 0.000135342 0.000771762 2 6 0.000455796 0.000002563 -0.000189994 3 6 0.000113092 -0.000204582 -0.000797462 4 6 0.000038877 -0.000157861 -0.000562091 5 6 0.000182650 -0.000017468 0.000104612 6 6 0.000540484 0.000195461 0.000854715 7 1 0.000021436 -0.000015810 -0.000151834 8 1 0.000062613 0.000034346 0.000127075 9 1 0.000046229 -0.000000734 -0.000029187 10 6 0.000086196 -0.000474365 -0.001039831 11 6 0.000009296 -0.000185131 -0.000499240 12 1 0.000004292 0.000000156 0.000014035 13 1 0.000040835 0.000025033 0.000136375 14 1 -0.000000716 -0.000015294 -0.000043479 15 16 -0.001889086 0.000245972 0.000113850 16 8 -0.000260042 0.000707494 0.001770811 17 8 -0.000165955 -0.000146747 -0.000452242 18 1 0.000013188 -0.000016079 -0.000038539 19 1 0.000034667 -0.000112297 -0.000089337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889086 RMS 0.000472616 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010796689 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06851 # 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 2.893233 -1.101047 -0.287509 2 6 0 1.642796 -1.560232 0.133963 3 6 0 0.625158 -0.641070 0.421548 4 6 0 0.873765 0.743393 0.305232 5 6 0 2.131508 1.193753 -0.105983 6 6 0 3.137428 0.270931 -0.409168 7 1 0 -0.896821 -2.165483 0.736050 8 1 0 3.680249 -1.815876 -0.525557 9 1 0 1.458763 -2.628354 0.230572 10 6 0 -0.748583 -1.072531 0.767396 11 6 0 -0.274752 1.683450 0.546975 12 1 0 2.325499 2.261214 -0.204358 13 1 0 4.111934 0.621918 -0.744694 14 1 0 -0.056158 2.732385 0.261429 15 16 0 -1.854767 -0.276721 -0.476481 16 8 0 -3.209061 -0.420539 0.045660 17 8 0 -1.360972 1.343387 -0.321105 18 1 0 -0.624953 1.661741 1.596742 19 1 0 -1.037264 -0.779975 1.795567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420435 1.401125 0.000000 4 C 2.798491 2.434631 1.411407 0.000000 5 C 2.424723 2.807285 2.431862 1.397798 0.000000 6 C 1.398841 2.425300 2.798810 2.420281 1.398356 7 H 4.067580 2.679271 2.176963 3.432512 4.600463 8 H 1.089514 2.156742 3.407456 3.887983 3.410646 9 H 2.158420 1.088156 2.163485 3.422933 3.895427 10 C 3.791631 2.521465 1.480856 2.478545 3.767460 11 C 4.299525 3.790652 2.495789 1.503741 2.540913 12 H 3.410870 3.896665 3.421428 2.161249 1.089396 13 H 2.159364 3.410346 3.887526 3.406294 2.158016 14 H 4.867796 4.618360 3.445290 2.196079 2.699678 15 S 4.822730 3.775313 2.662562 3.016056 4.264967 16 O 6.149153 4.984697 3.858907 4.253420 5.581272 17 O 4.906592 4.202465 2.904190 2.397153 3.502296 18 H 4.853971 4.202799 2.871724 2.181174 3.273586 19 H 4.459945 3.248454 2.161220 2.862478 4.189583 6 7 8 9 10 6 C 0.000000 7 H 4.850032 0.000000 8 H 2.159389 4.760614 0.000000 9 H 3.410724 2.453270 2.483314 0.000000 10 C 4.276714 1.103405 4.673205 2.753388 0.000000 11 C 3.814760 3.903461 5.388658 4.657986 2.805090 12 H 2.159259 5.555481 4.308268 4.984803 4.637687 13 H 1.088774 5.920290 2.485399 4.307519 5.364904 14 H 4.087475 4.992103 5.938582 5.570768 3.900363 15 S 5.022595 2.440351 5.745242 4.124267 1.845044 16 O 6.400228 2.977906 7.052364 5.166935 2.645741 17 O 4.625313 3.693939 5.952869 4.902038 2.719654 18 H 4.484813 3.932219 5.927287 4.961170 2.859955 19 H 4.836664 1.749839 5.358697 3.477912 1.107276 11 12 13 14 15 11 C 0.000000 12 H 2.767602 0.000000 13 H 4.694493 2.484070 0.000000 14 H 1.108866 2.472095 4.779052 0.000000 15 S 2.717753 4.897937 6.039950 3.582488 0.000000 16 O 3.645306 6.155133 7.436957 4.464110 1.458570 17 O 1.431461 3.800803 5.536482 1.992786 1.700802 18 H 1.106853 3.508348 5.385318 1.803571 3.093272 19 H 2.865112 4.955473 5.910369 3.956364 2.466532 16 17 18 19 16 O 0.000000 17 O 2.580966 0.000000 18 H 3.663244 2.078753 0.000000 19 H 2.812129 3.015586 2.484252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982102 0.7161402 0.5885149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4959523207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760672902032E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581323 0.000128846 0.000683005 2 6 0.000402595 0.000008342 -0.000199214 3 6 0.000100011 -0.000177957 -0.000728672 4 6 0.000044102 -0.000136596 -0.000480092 5 6 0.000174242 -0.000007509 0.000157371 6 6 0.000485304 0.000184634 0.000806037 7 1 0.000019954 -0.000010800 -0.000143790 8 1 0.000054266 0.000030729 0.000110869 9 1 0.000040647 0.000000046 -0.000031240 10 6 0.000071994 -0.000436587 -0.000979464 11 6 -0.000001669 -0.000170383 -0.000471889 12 1 0.000005394 0.000000923 0.000021324 13 1 0.000035388 0.000022821 0.000127452 14 1 -0.000001151 -0.000013641 -0.000039647 15 16 -0.001787969 0.000229461 0.000115494 16 8 -0.000180864 0.000637003 0.001723357 17 8 -0.000079811 -0.000167852 -0.000545961 18 1 0.000005302 -0.000015427 -0.000037626 19 1 0.000030940 -0.000106054 -0.000087315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787969 RMS 0.000445516 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 15 Maximum DWI gradient std dev = 0.011447014 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33773 # 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 2.901223 -1.099129 -0.278648 2 6 0 1.647742 -1.560438 0.131228 3 6 0 0.626201 -0.643224 0.411826 4 6 0 0.873978 0.741563 0.299137 5 6 0 2.133854 1.194075 -0.103458 6 6 0 3.144042 0.273294 -0.398245 7 1 0 -0.893823 -2.171358 0.713026 8 1 0 3.691698 -1.812559 -0.509254 9 1 0 1.464651 -2.628950 0.225357 10 6 0 -0.747365 -1.078337 0.753998 11 6 0 -0.274884 1.681184 0.540527 12 1 0 2.326612 2.261903 -0.200331 13 1 0 4.120776 0.626093 -0.725236 14 1 0 -0.056305 2.730192 0.255118 15 16 0 -1.863500 -0.275523 -0.476153 16 8 0 -3.211569 -0.414194 0.063834 17 8 0 -1.361353 1.341591 -0.327197 18 1 0 -0.624625 1.659235 1.590482 19 1 0 -1.033404 -0.795982 1.786002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420812 1.401271 0.000000 4 C 2.798518 2.434360 1.411285 0.000000 5 C 2.424527 2.806906 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799239 2.420497 1.398291 7 H 4.066383 2.677922 2.176325 3.432424 4.599958 8 H 1.089501 2.156742 3.407785 3.888004 3.410483 9 H 2.158267 1.088164 2.163533 3.422673 3.895057 10 C 3.791964 2.521270 1.480909 2.479454 3.768357 11 C 4.299866 3.791059 2.496276 1.503677 2.540475 12 H 3.410696 3.896291 3.421388 2.161260 1.089402 13 H 2.159430 3.410329 3.887947 3.406518 2.158025 14 H 4.867810 4.618293 3.445331 2.195908 2.699079 15 S 4.839414 3.787973 2.668768 3.021478 4.275215 16 O 6.160573 4.993127 3.860315 4.252392 5.584627 17 O 4.912131 4.205542 2.904483 2.397715 3.505466 18 H 4.851168 4.202305 2.873172 2.180713 3.270324 19 H 4.453759 3.242100 2.160089 2.865819 4.190694 6 7 8 9 10 6 C 0.000000 7 H 4.849288 0.000000 8 H 2.159405 4.759171 0.000000 9 H 3.410608 2.451451 2.483120 0.000000 10 C 4.277572 1.103550 4.673347 2.752612 0.000000 11 C 3.814774 3.905755 5.389068 4.658602 2.807805 12 H 2.159150 5.555108 4.308147 4.984439 4.638673 13 H 1.088761 5.919505 2.485514 4.307428 5.365819 14 H 4.087231 4.993627 5.938719 5.570870 3.902735 15 S 5.038129 2.438978 5.764009 4.136100 1.844869 16 O 6.409363 2.980104 7.066749 5.176704 2.643806 17 O 4.630863 3.693435 5.959457 4.904774 2.720665 18 H 4.480929 3.939015 5.923926 4.961570 2.865148 19 H 4.833771 1.749976 5.350534 3.469245 1.107508 11 12 13 14 15 11 C 0.000000 12 H 2.766566 0.000000 13 H 4.694380 2.484034 0.000000 14 H 1.108897 2.470834 4.778738 0.000000 15 S 2.717728 4.906287 6.056940 3.582602 0.000000 16 O 3.638950 6.156518 7.447691 4.458636 1.458802 17 O 1.431322 3.803177 5.542934 1.992600 1.699823 18 H 1.106890 3.504286 5.380406 1.803644 3.090160 19 H 2.874528 4.958416 5.907130 3.966388 2.465215 16 17 18 19 16 O 0.000000 17 O 2.580500 0.000000 18 H 3.649937 2.078740 0.000000 19 H 2.802860 3.023637 2.496682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069052 0.7139797 0.5866362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277578344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762957408253E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507509 0.000123998 0.000602492 2 6 0.000356042 0.000012598 -0.000209940 3 6 0.000087677 -0.000155720 -0.000667113 4 6 0.000045506 -0.000119048 -0.000409942 5 6 0.000162635 0.000001223 0.000201266 6 6 0.000435637 0.000175541 0.000762707 7 1 0.000018719 -0.000006862 -0.000135391 8 1 0.000047283 0.000027559 0.000096343 9 1 0.000035901 0.000000769 -0.000033430 10 6 0.000060439 -0.000404571 -0.000917939 11 6 -0.000013537 -0.000157740 -0.000448685 12 1 0.000005779 0.000001441 0.000027437 13 1 0.000030422 0.000020905 0.000119794 14 1 -0.000001784 -0.000012387 -0.000036676 15 16 -0.001682252 0.000200386 0.000122524 16 8 -0.000109384 0.000595364 0.001665941 17 8 -0.000013286 -0.000188891 -0.000617636 18 1 -0.000001232 -0.000014560 -0.000037143 19 1 0.000027926 -0.000100005 -0.000084609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682252 RMS 0.000420714 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012126964 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60696 # 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 2.908679 -1.097175 -0.270368 2 6 0 1.652348 -1.560571 0.128162 3 6 0 0.627170 -0.645251 0.402358 4 6 0 0.874209 0.739858 0.293627 5 6 0 2.136208 1.194499 -0.100205 6 6 0 3.150337 0.275710 -0.387251 7 1 0 -0.890863 -2.177057 0.690022 8 1 0 3.702307 -1.809237 -0.494210 9 1 0 1.470080 -2.629476 0.219459 10 6 0 -0.746219 -1.084058 0.740687 11 6 0 -0.275210 1.678956 0.534007 12 1 0 2.327896 2.262702 -0.195100 13 1 0 4.129206 0.630293 -0.705779 14 1 0 -0.056600 2.728053 0.248870 15 16 0 -1.872159 -0.274437 -0.475779 16 8 0 -3.213552 -0.407818 0.082491 17 8 0 -1.361091 1.339479 -0.334351 18 1 0 -0.625325 1.656735 1.583855 19 1 0 -1.029779 -0.811981 1.776377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421173 1.401422 0.000000 4 C 2.798544 2.434102 1.411162 0.000000 5 C 2.424342 2.806543 2.431964 1.398015 0.000000 6 C 1.398883 2.425190 2.799647 2.420700 1.398222 7 H 4.065097 2.676502 2.175685 3.432346 4.599458 8 H 1.089488 2.156736 3.408102 3.888022 3.410328 9 H 2.158111 1.088171 2.163585 3.422423 3.894702 10 C 3.792187 2.520987 1.480951 2.480386 3.769259 11 C 4.300124 3.791401 2.496710 1.503613 2.540052 12 H 3.410534 3.895931 3.421347 2.161276 1.089406 13 H 2.159494 3.410303 3.888346 3.406732 2.158028 14 H 4.867736 4.618156 3.445328 2.195752 2.698527 15 S 4.855461 3.800136 2.674934 3.027097 4.285538 16 O 6.171015 5.000790 3.861325 4.251061 5.587551 17 O 4.916534 4.207733 2.904320 2.398013 3.508126 18 H 4.848849 4.202129 2.874686 2.180356 3.267382 19 H 4.447690 3.235862 2.158982 2.869132 4.191777 6 7 8 9 10 6 C 0.000000 7 H 4.848493 0.000000 8 H 2.159425 4.757615 0.000000 9 H 3.410494 2.449524 2.482932 0.000000 10 C 4.278360 1.103692 4.673354 2.751723 0.000000 11 C 3.814733 3.907967 5.389375 4.659138 2.810482 12 H 2.159043 5.554756 4.308034 4.984086 4.639686 13 H 1.088748 5.918662 2.485621 4.307332 5.366659 14 H 4.086940 4.995069 5.938733 5.570883 3.905080 15 S 5.053312 2.437622 5.781922 4.147304 1.844727 16 O 6.417706 2.982312 7.079947 5.185647 2.641638 17 O 4.635448 3.692760 5.964726 4.906612 2.721636 18 H 4.477511 3.945555 5.921124 4.962248 2.870103 19 H 4.830914 1.750113 5.342538 3.460719 1.107739 11 12 13 14 15 11 C 0.000000 12 H 2.765596 0.000000 13 H 4.694214 2.484002 0.000000 14 H 1.108918 2.469713 4.778381 0.000000 15 S 2.717656 4.914907 6.073534 3.582780 0.000000 16 O 3.632126 6.157628 7.457555 4.452832 1.459038 17 O 1.431232 3.805306 5.548356 1.992481 1.698798 18 H 1.106912 3.500484 5.376017 1.803706 3.086440 19 H 2.884029 4.961288 5.903929 3.976455 2.463892 16 17 18 19 16 O 0.000000 17 O 2.580390 0.000000 18 H 3.635298 2.078826 0.000000 19 H 2.793110 3.032115 2.509025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152610 0.7119518 0.5848864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3667140016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765109143221E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 0.000443620 0.000120251 0.000530337 2 6 0.000315756 0.000015793 -0.000220102 3 6 0.000076393 -0.000137015 -0.000611919 4 6 0.000044489 -0.000104560 -0.000349924 5 6 0.000149327 0.000008593 0.000236815 6 6 0.000391010 0.000167476 0.000723138 7 1 0.000017648 -0.000003750 -0.000127034 8 1 0.000041422 0.000024823 0.000083475 9 1 0.000031909 0.000001480 -0.000035444 10 6 0.000050842 -0.000376956 -0.000857610 11 6 -0.000025130 -0.000146925 -0.000428335 12 1 0.000005663 0.000001714 0.000032441 13 1 0.000025920 0.000019199 0.000113008 14 1 -0.000002497 -0.000011432 -0.000034325 15 16 -0.001577309 0.000166278 0.000132500 16 8 -0.000045995 0.000571559 0.001601551 17 8 0.000038022 -0.000208710 -0.000670115 18 1 -0.000006545 -0.000013597 -0.000036946 19 1 0.000025457 -0.000094221 -0.000081510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601551 RMS 0.000397943 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012820545 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87619 # 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 2.915630 -1.095182 -0.262662 2 6 0 1.656635 -1.560637 0.124763 3 6 0 0.628063 -0.647171 0.393145 4 6 0 0.874429 0.738260 0.288660 5 6 0 2.138531 1.195018 -0.096277 6 6 0 3.156313 0.278182 -0.376202 7 1 0 -0.887929 -2.182596 0.667153 8 1 0 3.712138 -1.805903 -0.480396 9 1 0 1.475096 -2.629941 0.212882 10 6 0 -0.745136 -1.089708 0.727526 11 6 0 -0.275735 1.676760 0.527411 12 1 0 2.329283 2.263604 -0.188748 13 1 0 4.137227 0.634527 -0.686321 14 1 0 -0.057057 2.725952 0.242631 15 16 0 -1.880695 -0.273498 -0.475341 16 8 0 -3.215014 -0.401285 0.101501 17 8 0 -1.360274 1.337043 -0.342447 18 1 0 -0.626969 1.654275 1.576889 19 1 0 -1.026347 -0.827936 1.766751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421520 1.401574 0.000000 4 C 2.798566 2.433852 1.411039 0.000000 5 C 2.424167 2.806193 2.432017 1.398127 0.000000 6 C 1.398910 2.425131 2.800040 2.420890 1.398151 7 H 4.063753 2.675038 2.175050 3.432282 4.598974 8 H 1.089475 2.156725 3.408409 3.888034 3.410178 9 H 2.157954 1.088178 2.163639 3.422180 3.894359 10 C 3.792323 2.520635 1.480988 2.481343 3.770167 11 C 4.300313 3.791691 2.497105 1.503550 2.539635 12 H 3.410383 3.895583 3.421310 2.161295 1.089410 13 H 2.159555 3.410270 3.888731 3.406934 2.158028 14 H 4.867572 4.617952 3.445287 2.195610 2.698004 15 S 4.870846 3.811766 2.681001 3.032831 4.295860 16 O 6.180526 5.007754 3.861963 4.249368 5.589968 17 O 4.919902 4.209106 2.903736 2.398069 3.510329 18 H 4.847007 4.202283 2.876284 2.180095 3.264719 19 H 4.441748 3.229763 2.157903 2.872398 4.192812 6 7 8 9 10 6 C 0.000000 7 H 4.847671 0.000000 8 H 2.159446 4.755984 0.000000 9 H 3.410380 2.447522 2.482746 0.000000 10 C 4.279094 1.103829 4.673254 2.750746 0.000000 11 C 3.814642 3.910107 5.389596 4.659615 2.813135 12 H 2.158939 5.554432 4.307927 4.983746 4.640723 13 H 1.088736 5.917792 2.485720 4.307233 5.367440 14 H 4.086597 4.996440 5.938628 5.570813 3.907408 15 S 5.068100 2.436295 5.798972 4.157861 1.844610 16 O 6.425238 2.984686 7.092037 5.193885 2.639343 17 O 4.639169 3.691918 5.968794 4.907613 2.722565 18 H 4.474530 3.951873 5.918877 4.963235 2.874861 19 H 4.828084 1.750252 5.334729 3.452383 1.107968 11 12 13 14 15 11 C 0.000000 12 H 2.764668 0.000000 13 H 4.693999 2.483975 0.000000 14 H 1.108929 2.468698 4.777973 0.000000 15 S 2.717520 4.923712 6.089697 3.582993 0.000000 16 O 3.624780 6.158336 7.466526 4.446597 1.459275 17 O 1.431183 3.807226 5.552863 1.992425 1.697746 18 H 1.106921 3.496882 5.372110 1.803756 3.082172 19 H 2.893593 4.964056 5.900750 3.986551 2.462578 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 3.619402 2.078995 0.000000 19 H 2.783047 3.040947 2.521294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232840 0.7100550 0.5832653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3127841394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767141096771E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388514 0.000117163 0.000466428 2 6 0.000281053 0.000018200 -0.000228408 3 6 0.000066243 -0.000121232 -0.000562443 4 6 0.000041909 -0.000092531 -0.000298776 5 6 0.000135225 0.000014515 0.000264605 6 6 0.000350920 0.000159868 0.000686331 7 1 0.000016680 -0.000001255 -0.000118979 8 1 0.000036479 0.000022487 0.000072206 9 1 0.000028571 0.000002195 -0.000037088 10 6 0.000042767 -0.000352790 -0.000799952 11 6 -0.000035733 -0.000137558 -0.000410026 12 1 0.000005204 0.000001758 0.000036391 13 1 0.000021852 0.000017634 0.000106844 14 1 -0.000003208 -0.000010702 -0.000032435 15 16 -0.001475731 0.000132003 0.000143434 16 8 0.000009654 0.000557883 0.001532735 17 8 0.000076949 -0.000226278 -0.000705703 18 1 -0.000010753 -0.000012591 -0.000036914 19 1 0.000023404 -0.000088771 -0.000078250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532735 RMS 0.000376914 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013522035 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14544 # 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 2.922115 -1.093151 -0.255507 2 6 0 1.660629 -1.560644 0.121047 3 6 0 0.628880 -0.648999 0.384179 4 6 0 0.874619 0.736752 0.284189 5 6 0 2.140791 1.195620 -0.091736 6 6 0 3.161977 0.280707 -0.365111 7 1 0 -0.885016 -2.187989 0.644483 8 1 0 3.721260 -1.802553 -0.467748 9 1 0 1.479745 -2.630348 0.205662 10 6 0 -0.744110 -1.095301 0.714552 11 6 0 -0.276455 1.674593 0.520739 12 1 0 2.330714 2.264598 -0.181376 13 1 0 4.144847 0.638796 -0.666870 14 1 0 -0.057678 2.723876 0.236357 15 16 0 -1.889080 -0.272721 -0.474829 16 8 0 -3.215963 -0.394518 0.120757 17 8 0 -1.358988 1.334288 -0.351361 18 1 0 -0.629465 1.651887 1.569613 19 1 0 -1.023077 -0.843827 1.757162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421857 1.401728 0.000000 4 C 2.798582 2.433610 1.410919 0.000000 5 C 2.423997 2.805855 2.432075 1.398239 0.000000 6 C 1.398940 2.425071 2.800422 2.421069 1.398077 7 H 4.062376 2.673548 2.174426 3.432235 4.598515 8 H 1.089463 2.156710 3.408706 3.888039 3.410031 9 H 2.157796 1.088185 2.163696 3.421945 3.894029 10 C 3.792390 2.520231 1.481025 2.482320 3.771084 11 C 4.300444 3.791940 2.497471 1.503487 2.539217 12 H 3.410239 3.895247 3.421277 2.161314 1.089413 13 H 2.159615 3.410233 3.889105 3.407125 2.158025 14 H 4.867319 4.617682 3.445215 2.195479 2.697495 15 S 4.885571 3.822858 2.686932 3.038614 4.306117 16 O 6.189157 5.014081 3.862250 4.247275 5.591825 17 O 4.922346 4.209737 2.902769 2.397910 3.512134 18 H 4.845618 4.202765 2.877979 2.179921 3.262296 19 H 4.435937 3.223814 2.156851 2.875610 4.193785 6 7 8 9 10 6 C 0.000000 7 H 4.846843 0.000000 8 H 2.159469 4.754303 0.000000 9 H 3.410268 2.445473 2.482562 0.000000 10 C 4.279788 1.103961 4.673068 2.749703 0.000000 11 C 3.814507 3.912186 5.389748 4.660046 2.815773 12 H 2.158837 5.554142 4.307823 4.983417 4.641784 13 H 1.088724 5.916915 2.485812 4.307132 5.368177 14 H 4.086198 4.997747 5.938409 5.570667 3.909728 15 S 5.082469 2.435006 5.815182 4.167787 1.844511 16 O 6.431961 2.987330 7.103096 5.201521 2.636996 17 O 4.642127 3.690906 5.971787 4.907853 2.723444 18 H 4.471948 3.958007 5.917162 4.964541 2.879465 19 H 4.825277 1.750396 5.327111 3.444260 1.108196 11 12 13 14 15 11 C 0.000000 12 H 2.763767 0.000000 13 H 4.693741 2.483951 0.000000 14 H 1.108933 2.467764 4.777509 0.000000 15 S 2.717305 4.932622 6.105408 3.583212 0.000000 16 O 3.616893 6.158556 7.474598 4.439877 1.459513 17 O 1.431168 3.808973 5.556568 1.992429 1.696679 18 H 1.106918 3.493428 5.368637 1.803794 3.077416 19 H 2.903210 4.966705 5.897588 3.996668 2.461282 16 17 18 19 16 O 0.000000 17 O 2.580702 0.000000 18 H 3.602351 2.079234 0.000000 19 H 2.772806 3.050064 2.533515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309801 0.7082851 0.5817699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657174557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769063773893E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341066 0.000114362 0.000410468 2 6 0.000251238 0.000020006 -0.000234195 3 6 0.000057220 -0.000107876 -0.000518041 4 6 0.000038333 -0.000082504 -0.000255509 5 6 0.000120933 0.000018967 0.000285213 6 6 0.000314871 0.000152367 0.000651655 7 1 0.000015786 0.000000803 -0.000111376 8 1 0.000032277 0.000020507 0.000062447 9 1 0.000025780 0.000002909 -0.000038264 10 6 0.000035870 -0.000331386 -0.000745839 11 6 -0.000044946 -0.000129266 -0.000393227 12 1 0.000004515 0.000001604 0.000039350 13 1 0.000018181 0.000016165 0.000101145 14 1 -0.000003860 -0.000010132 -0.000030907 15 16 -0.001379061 0.000100397 0.000154273 16 8 0.000058611 0.000549183 0.001461140 17 8 0.000105476 -0.000240854 -0.000726381 18 1 -0.000013967 -0.000011564 -0.000036943 19 1 0.000021676 -0.000083685 -0.000075008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461140 RMS 0.000357330 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014245509 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41470 # 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 2.928173 -1.091085 -0.248862 2 6 0 1.664361 -1.560596 0.117041 3 6 0 0.629624 -0.650751 0.375447 4 6 0 0.874763 0.735319 0.280160 5 6 0 2.142964 1.196293 -0.086650 6 6 0 3.167336 0.283278 -0.353992 7 1 0 -0.882121 -2.193248 0.622039 8 1 0 3.729745 -1.799187 -0.456177 9 1 0 1.484077 -2.630702 0.197857 10 6 0 -0.743136 -1.100850 0.701778 11 6 0 -0.277360 1.672454 0.513991 12 1 0 2.332142 2.265668 -0.173095 13 1 0 4.152079 0.643096 -0.647434 14 1 0 -0.058460 2.721816 0.230008 15 16 0 -1.897294 -0.272105 -0.474237 16 8 0 -3.216411 -0.387478 0.140170 17 8 0 -1.357315 1.331230 -0.360966 18 1 0 -0.632705 1.649598 1.562059 19 1 0 -1.019942 -0.859654 1.747627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422186 1.401881 0.000000 4 C 2.798591 2.433372 1.410802 0.000000 5 C 2.423832 2.805528 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800799 2.421236 1.398001 7 H 4.060982 2.672048 2.173816 3.432204 4.598083 8 H 1.089452 2.156691 3.408996 3.888037 3.409886 9 H 2.157636 1.088191 2.163755 3.421715 3.893709 10 C 3.792403 2.519786 1.481064 2.483319 3.772010 11 C 4.300527 3.792158 2.497818 1.503425 2.538792 12 H 3.410100 3.894921 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889474 3.407306 2.158019 14 H 4.866982 4.617351 3.445116 2.195357 2.696991 15 S 4.899659 3.833432 2.692704 3.044391 4.316260 16 O 6.196961 5.019828 3.862208 4.244758 5.593091 17 O 4.923980 4.209711 2.901462 2.397566 3.513604 18 H 4.844650 4.203562 2.879779 2.179823 3.260071 19 H 4.430253 3.218013 2.155826 2.878768 4.194695 6 7 8 9 10 6 C 0.000000 7 H 4.846021 0.000000 8 H 2.159492 4.752593 0.000000 9 H 3.410158 2.443397 2.482378 0.000000 10 C 4.280450 1.104087 4.672815 2.748611 0.000000 11 C 3.814333 3.914212 5.389843 4.660446 2.818408 12 H 2.158737 5.553886 4.307723 4.983098 4.642863 13 H 1.088712 5.916044 2.485898 4.307030 5.368877 14 H 4.085742 4.998996 5.938082 5.570450 3.912049 15 S 5.096410 2.433760 5.830598 4.177124 1.844427 16 O 6.437883 2.990303 7.113201 5.208644 2.634652 17 O 4.644429 3.689722 5.973839 4.907412 2.724271 18 H 4.469720 3.964002 5.915941 4.966164 2.883963 19 H 4.822489 1.750546 5.319680 3.436351 1.108421 11 12 13 14 15 11 C 0.000000 12 H 2.762877 0.000000 13 H 4.693443 2.483930 0.000000 14 H 1.108930 2.466889 4.776989 0.000000 15 S 2.717000 4.941570 6.120662 3.583412 0.000000 16 O 3.608473 6.158226 7.481780 4.432655 1.459752 17 O 1.431183 3.810586 5.559587 1.992487 1.695609 18 H 1.106905 3.490074 5.365543 1.803820 3.072236 19 H 2.912878 4.969233 5.894435 4.006813 2.460009 16 17 18 19 16 O 0.000000 17 O 2.580955 0.000000 18 H 3.584269 2.079529 0.000000 19 H 2.762489 3.059405 2.545729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383556 0.7066359 0.5803946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2251252209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770885387666E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300187 0.000111524 0.000361981 2 6 0.000225679 0.000021350 -0.000237192 3 6 0.000049268 -0.000096505 -0.000478143 4 6 0.000034174 -0.000074163 -0.000219235 5 6 0.000106868 0.000021995 0.000299194 6 6 0.000282389 0.000144818 0.000618678 7 1 0.000014945 0.000002573 -0.000104293 8 1 0.000028670 0.000018832 0.000054093 9 1 0.000023444 0.000003601 -0.000038940 10 6 0.000029889 -0.000312203 -0.000695620 11 6 -0.000052558 -0.000121725 -0.000377553 12 1 0.000003683 0.000001282 0.000041402 13 1 0.000014870 0.000014767 0.000095808 14 1 -0.000004418 -0.000009667 -0.000029663 15 16 -0.001287563 0.000072891 0.000164255 16 8 0.000101430 0.000542060 0.001388010 17 8 0.000125127 -0.000251940 -0.000733947 18 1 -0.000016290 -0.000010523 -0.000036929 19 1 0.000020204 -0.000078966 -0.000071907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388010 RMS 0.000338868 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.014998410 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68397 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933849 -1.088986 -0.242677 2 6 0 1.667859 -1.560500 0.112780 3 6 0 0.630298 -0.652439 0.366930 4 6 0 0.874849 0.733945 0.276516 5 6 0 2.145032 1.197022 -0.081090 6 6 0 3.172406 0.285884 -0.342856 7 1 0 -0.879242 -2.198385 0.599812 8 1 0 3.737666 -1.795805 -0.445572 9 1 0 1.488141 -2.631007 0.189536 10 6 0 -0.742209 -1.106367 0.689199 11 6 0 -0.278435 1.670342 0.507163 12 1 0 2.333526 2.266798 -0.164018 13 1 0 4.158938 0.647417 -0.628017 14 1 0 -0.059391 2.719765 0.223548 15 16 0 -1.905331 -0.271641 -0.473565 16 8 0 -3.216367 -0.380149 0.159669 17 8 0 -1.355334 1.327891 -0.371138 18 1 0 -0.636581 1.647432 1.554255 19 1 0 -1.016918 -0.875430 1.738148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422507 1.402035 0.000000 4 C 2.798593 2.433137 1.410689 0.000000 5 C 2.423670 2.805211 2.432211 1.398459 0.000000 6 C 1.399004 2.424953 2.801171 2.421394 1.397924 7 H 4.059583 2.670547 2.173222 3.432188 4.597678 8 H 1.089441 2.156670 3.409279 3.888029 3.409743 9 H 2.157477 1.088198 2.163815 3.421491 3.893398 10 C 3.792373 2.519310 1.481108 2.484337 3.772944 11 C 4.300571 3.792353 2.498154 1.503362 2.538358 12 H 3.409965 3.894604 3.421233 2.161353 1.089416 13 H 2.159729 3.410155 3.889839 3.407479 2.158012 14 H 4.866563 4.616961 3.444995 2.195242 2.696484 15 S 4.913148 3.843520 2.698306 3.050118 4.326250 16 O 6.203989 5.025047 3.861856 4.241804 5.593749 17 O 4.924925 4.209119 2.899860 2.397070 3.514800 18 H 4.844060 4.204655 2.881689 2.179792 3.258004 19 H 4.424684 3.212347 2.154828 2.881881 4.195546 6 7 8 9 10 6 C 0.000000 7 H 4.845210 0.000000 8 H 2.159514 4.750867 0.000000 9 H 3.410050 2.441309 2.482194 0.000000 10 C 4.281087 1.104206 4.672505 2.747480 0.000000 11 C 3.814126 3.916197 5.389893 4.660824 2.821052 12 H 2.158639 5.553663 4.307624 4.982787 4.643960 13 H 1.088701 5.915185 2.485979 4.306927 5.369549 14 H 4.085230 5.000192 5.937654 5.570168 3.914378 15 S 5.109924 2.432558 5.845278 4.185924 1.844354 16 O 6.443023 2.993636 7.122427 5.215328 2.632347 17 O 4.646182 3.688363 5.975087 4.906381 2.725041 18 H 4.467798 3.969906 5.915169 4.968093 2.888406 19 H 4.819716 1.750706 5.312419 3.428640 1.108644 11 12 13 14 15 11 C 0.000000 12 H 2.761989 0.000000 13 H 4.693110 2.483912 0.000000 14 H 1.108921 2.466057 4.776410 0.000000 15 S 2.716600 4.950495 6.135461 3.583569 0.000000 16 O 3.599543 6.157306 7.488088 4.424934 1.459992 17 O 1.431223 3.812104 5.562035 1.992595 1.694546 18 H 1.106886 3.486776 5.362774 1.803836 3.066696 19 H 2.922607 4.971650 5.891289 4.017000 2.458762 16 17 18 19 16 O 0.000000 17 O 2.581201 0.000000 18 H 3.565284 2.079869 0.000000 19 H 2.752176 3.068914 2.557989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454170 0.7051000 0.5791323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1905232703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772612081301E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000264935 0.000108508 0.000320355 2 6 0.000203718 0.000022326 -0.000237363 3 6 0.000042310 -0.000086832 -0.000442219 4 6 0.000029776 -0.000067145 -0.000189163 5 6 0.000093237 0.000023705 0.000307201 6 6 0.000253090 0.000137082 0.000587055 7 1 0.000014147 0.000004177 -0.000097733 8 1 0.000025542 0.000017408 0.000047014 9 1 0.000021485 0.000004259 -0.000039116 10 6 0.000024656 -0.000294806 -0.000649270 11 6 -0.000058460 -0.000114687 -0.000362675 12 1 0.000002769 0.000000834 0.000042618 13 1 0.000011868 0.000013416 0.000090757 14 1 -0.000004857 -0.000009268 -0.000028640 15 16 -0.001201312 0.000050029 0.000173102 16 8 0.000138824 0.000534391 0.001314014 17 8 0.000137154 -0.000259327 -0.000730111 18 1 -0.000017827 -0.000009472 -0.000036793 19 1 0.000018944 -0.000074600 -0.000069035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314014 RMS 0.000321242 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015807968 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.95324 # 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 2.939184 -1.086861 -0.236892 2 6 0 1.671156 -1.560362 0.108300 3 6 0 0.630905 -0.654076 0.358604 4 6 0 0.874867 0.732619 0.273196 5 6 0 2.146981 1.197792 -0.075125 6 6 0 3.177201 0.288515 -0.331707 7 1 0 -0.876379 -2.203411 0.577769 8 1 0 3.745095 -1.792410 -0.435811 9 1 0 1.491982 -2.631265 0.180771 10 6 0 -0.741324 -1.111865 0.676795 11 6 0 -0.279661 1.668258 0.500252 12 1 0 2.334835 2.267969 -0.154261 13 1 0 4.165444 0.651749 -0.608620 14 1 0 -0.060456 2.717715 0.216940 15 16 0 -1.913189 -0.271310 -0.472812 16 8 0 -3.215844 -0.372536 0.179203 17 8 0 -1.353121 1.324299 -0.381761 18 1 0 -0.640981 1.645412 1.546228 19 1 0 -1.013986 -0.891177 1.728714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422823 1.402187 0.000000 4 C 2.798589 2.432905 1.410580 0.000000 5 C 2.423509 2.804901 2.432288 1.398566 0.000000 6 C 1.399036 2.424897 2.801541 2.421545 1.397846 7 H 4.058186 2.669054 2.172643 3.432186 4.597299 8 H 1.089431 2.156646 3.409557 3.888016 3.409600 9 H 2.157317 1.088204 2.163875 3.421270 3.893095 10 C 3.792306 2.518809 1.481158 2.485375 3.773885 11 C 4.300584 3.792533 2.498486 1.503300 2.537910 12 H 3.409832 3.894294 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890202 3.407644 2.158003 14 H 4.866067 4.616517 3.444855 2.195131 2.695968 15 S 4.926084 3.853164 2.703734 3.055758 4.336058 16 O 6.210294 5.029784 3.861208 4.238410 5.593791 17 O 4.925298 4.208050 2.898011 2.396453 3.515785 18 H 4.843802 4.206020 2.883712 2.179816 3.256053 19 H 4.419214 3.206796 2.153854 2.884963 4.196349 6 7 8 9 10 6 C 0.000000 7 H 4.844415 0.000000 8 H 2.159535 4.749135 0.000000 9 H 3.409943 2.439221 2.482009 0.000000 10 C 4.281703 1.104318 4.672150 2.746320 0.000000 11 C 3.813888 3.918151 5.389907 4.661189 2.823719 12 H 2.158543 5.553468 4.307526 4.982484 4.645072 13 H 1.088689 5.914342 2.486056 4.306823 5.370196 14 H 4.084661 5.001341 5.937131 5.569826 3.916725 15 S 5.123025 2.431401 5.859291 4.194252 1.844288 16 O 6.447406 2.997341 7.130845 5.221636 2.630105 17 O 4.647491 3.686831 5.975668 4.904849 2.725753 18 H 4.466131 3.975772 5.914792 4.970309 2.892846 19 H 4.816956 1.750877 5.305303 3.421098 1.108865 11 12 13 14 15 11 C 0.000000 12 H 2.761092 0.000000 13 H 4.692744 2.483896 0.000000 14 H 1.108908 2.465255 4.775772 0.000000 15 S 2.716099 4.959347 6.149819 3.583664 0.000000 16 O 3.590137 6.155770 7.493547 4.416735 1.460233 17 O 1.431283 3.813567 5.564023 1.992745 1.693498 18 H 1.106860 3.483493 5.360267 1.803843 3.060859 19 H 2.932416 4.973973 5.888146 4.027255 2.457543 16 17 18 19 16 O 0.000000 17 O 2.581408 0.000000 18 H 3.545531 2.080240 0.000000 19 H 2.741925 3.078547 2.570353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521716 0.7036692 0.5779750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1613735321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774248220532E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 0.000234416 0.000105157 0.000284908 2 6 0.000184842 0.000023002 -0.000234856 3 6 0.000036237 -0.000078535 -0.000409743 4 6 0.000025385 -0.000061206 -0.000164510 5 6 0.000080224 0.000024238 0.000309858 6 6 0.000226599 0.000129164 0.000556500 7 1 0.000013383 0.000005712 -0.000091663 8 1 0.000022799 0.000016181 0.000041073 9 1 0.000019833 0.000004867 -0.000038820 10 6 0.000020034 -0.000278813 -0.000606540 11 6 -0.000062647 -0.000107969 -0.000348296 12 1 0.000001820 0.000000298 0.000043084 13 1 0.000009131 0.000012098 0.000085937 14 1 -0.000005166 -0.000008905 -0.000027777 15 16 -0.001120061 0.000031805 0.000180727 16 8 0.000171303 0.000524875 0.001239561 17 8 0.000142685 -0.000262998 -0.000716529 18 1 -0.000018681 -0.000008415 -0.000036470 19 1 0.000017865 -0.000070556 -0.000066445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239561 RMS 0.000304206 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016700272 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22252 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944220 -1.084716 -0.231447 2 6 0 1.674280 -1.560187 0.103638 3 6 0 0.631449 -0.655672 0.350440 4 6 0 0.874811 0.731327 0.270142 5 6 0 2.148802 1.198590 -0.068822 6 6 0 3.181741 0.291161 -0.320547 7 1 0 -0.873530 -2.208337 0.555860 8 1 0 3.752100 -1.789004 -0.426764 9 1 0 1.495644 -2.631479 0.171637 10 6 0 -0.740478 -1.117356 0.664539 11 6 0 -0.281020 1.666205 0.493254 12 1 0 2.336044 2.269165 -0.143934 13 1 0 4.171619 0.656082 -0.589236 14 1 0 -0.061637 2.715663 0.210151 15 16 0 -1.920874 -0.271093 -0.471979 16 8 0 -3.214853 -0.364654 0.198729 17 8 0 -1.350745 1.320486 -0.392726 18 1 0 -0.645801 1.643556 1.538002 19 1 0 -1.011128 -0.906929 1.719307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423134 1.402339 0.000000 4 C 2.798581 2.432675 1.410475 0.000000 5 C 2.423349 2.804597 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801911 2.421690 1.397767 7 H 4.056796 2.667572 2.172079 3.432194 4.596941 8 H 1.089422 2.156622 3.409831 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421052 3.892796 10 C 3.792210 2.518287 1.481214 2.486431 3.774833 11 C 4.300573 3.792704 2.498822 1.503238 2.537446 12 H 3.409699 3.893990 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890565 3.407805 2.157993 14 H 4.865498 4.616021 3.444699 2.195023 2.695437 15 S 4.938520 3.862412 2.708990 3.061282 4.345661 16 O 6.215925 5.034080 3.860278 4.234575 5.593220 17 O 4.925214 4.206594 2.895961 2.395747 3.516618 18 H 4.843828 4.207630 2.885849 2.179884 3.254180 19 H 4.413822 3.201336 2.152902 2.888032 4.197115 6 7 8 9 10 6 C 0.000000 7 H 4.843635 0.000000 8 H 2.159555 4.747404 0.000000 9 H 3.409838 2.437142 2.481822 0.000000 10 C 4.282302 1.104425 4.671757 2.745134 0.000000 11 C 3.813624 3.920085 5.389894 4.661551 2.826420 12 H 2.158447 5.553296 4.307428 4.982185 4.646196 13 H 1.088678 5.913516 2.486129 4.306719 5.370822 14 H 4.084036 5.002446 5.936520 5.569429 3.919098 15 S 5.135731 2.430287 5.872710 4.202172 1.844225 16 O 6.451058 3.001417 7.138518 5.227620 2.627940 17 O 4.648456 3.685124 5.975710 4.902903 2.726409 18 H 4.464667 3.981651 5.914753 4.972793 2.897333 19 H 4.814205 1.751059 5.298303 3.413687 1.109084 11 12 13 14 15 11 C 0.000000 12 H 2.760180 0.000000 13 H 4.692348 2.483881 0.000000 14 H 1.108891 2.464470 4.775076 0.000000 15 S 2.715496 4.968086 6.163755 3.583682 0.000000 16 O 3.580294 6.153607 7.498184 4.408090 1.460475 17 O 1.431360 3.815010 5.565658 1.992932 1.692470 18 H 1.106832 3.480186 5.357964 1.803843 3.054786 19 H 2.942326 4.976223 5.885001 4.037606 2.456351 16 17 18 19 16 O 0.000000 17 O 2.581553 0.000000 18 H 3.525136 2.080632 0.000000 19 H 2.731780 3.088268 2.582888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586268 0.7023354 0.5769140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371151653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775796730155E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000207857 0.000101413 0.000254898 2 6 0.000168551 0.000023425 -0.000229888 3 6 0.000030958 -0.000071367 -0.000380208 4 6 0.000021206 -0.000056111 -0.000144517 5 6 0.000067918 0.000023760 0.000307807 6 6 0.000202591 0.000121061 0.000526758 7 1 0.000012647 0.000007251 -0.000086026 8 1 0.000020367 0.000015101 0.000036128 9 1 0.000018432 0.000005414 -0.000038092 10 6 0.000015904 -0.000263897 -0.000567052 11 6 -0.000065181 -0.000101442 -0.000334148 12 1 0.000000869 -0.000000292 0.000042882 13 1 0.000006615 0.000010806 0.000081297 14 1 -0.000005345 -0.000008558 -0.000027021 15 16 -0.001043416 0.000017902 0.000187138 16 8 0.000199268 0.000512772 0.001164906 17 8 0.000142773 -0.000263089 -0.000694781 18 1 -0.000018953 -0.000007362 -0.000035918 19 1 0.000016936 -0.000066789 -0.000064163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164906 RMS 0.000287564 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017701937 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49181 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948997 -1.082555 -0.226279 2 6 0 1.677259 -1.559980 0.098828 3 6 0 0.631936 -0.657237 0.342410 4 6 0 0.874677 0.730058 0.267294 5 6 0 2.150490 1.199400 -0.062243 6 6 0 3.186041 0.293811 -0.309374 7 1 0 -0.870694 -2.213171 0.534022 8 1 0 3.758744 -1.785588 -0.418303 9 1 0 1.499164 -2.631652 0.162204 10 6 0 -0.739667 -1.122852 0.652394 11 6 0 -0.282493 1.664184 0.486162 12 1 0 2.337133 2.270368 -0.133140 13 1 0 4.177483 0.660404 -0.569853 14 1 0 -0.062915 2.713606 0.203153 15 16 0 -1.928394 -0.270970 -0.471068 16 8 0 -3.213406 -0.356524 0.218222 17 8 0 -1.348270 1.316484 -0.403937 18 1 0 -0.650940 1.641883 1.529599 19 1 0 -1.008325 -0.922723 1.709901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423443 1.402490 0.000000 4 C 2.798569 2.432447 1.410374 0.000000 5 C 2.423188 2.804296 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802280 2.421831 1.397688 7 H 4.055416 2.666105 2.171530 3.432210 4.596600 8 H 1.089413 2.156596 3.410102 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420837 3.892501 10 C 3.792089 2.517746 1.481277 2.487506 3.775787 11 C 4.300544 3.792874 2.499168 1.503175 2.536963 12 H 3.409567 3.893689 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890926 3.407961 2.157982 14 H 4.864860 4.615477 3.444531 2.194915 2.694887 15 S 4.950508 3.871312 2.714081 3.066666 4.355045 16 O 6.220925 5.037972 3.859080 4.230306 5.592043 17 O 4.924779 4.204835 2.893755 2.394981 3.517355 18 H 4.844091 4.209458 2.888103 2.179987 3.252347 19 H 4.408485 3.195937 2.151969 2.891107 4.197859 6 7 8 9 10 6 C 0.000000 7 H 4.842869 0.000000 8 H 2.159573 4.745677 0.000000 9 H 3.409732 2.435078 2.481635 0.000000 10 C 4.282887 1.104526 4.671329 2.743926 0.000000 11 C 3.813336 3.922009 5.389860 4.661916 2.829171 12 H 2.158351 5.553142 4.307329 4.981889 4.647333 13 H 1.088667 5.912704 2.486199 4.306615 5.371429 14 H 4.083357 5.003511 5.935827 5.568981 3.921508 15 S 5.148064 2.429214 5.885609 4.209751 1.844164 16 O 6.454008 3.005855 7.145507 5.233322 2.625861 17 O 4.649169 3.683247 5.975337 4.900630 2.727011 18 H 4.463355 3.987594 5.914997 4.975522 2.901916 19 H 4.811459 1.751254 5.291384 3.406363 1.109301 11 12 13 14 15 11 C 0.000000 12 H 2.759245 0.000000 13 H 4.691922 2.483867 0.000000 14 H 1.108871 2.463693 4.774322 0.000000 15 S 2.714793 4.976677 6.177293 3.583613 0.000000 16 O 3.570056 6.150813 7.502029 4.399036 1.460718 17 O 1.431451 3.816467 5.567038 1.993150 1.691467 18 H 1.106802 3.476819 5.355807 1.803836 3.048534 19 H 2.952365 4.978426 5.881852 4.048084 2.455185 16 17 18 19 16 O 0.000000 17 O 2.581621 0.000000 18 H 3.504222 2.081036 0.000000 19 H 2.721777 3.098051 2.595657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647897 0.7010905 0.5759407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171908969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777259437634E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 0.000184575 0.000097234 0.000229577 2 6 0.000154418 0.000023637 -0.000222727 3 6 0.000026376 -0.000065105 -0.000353133 4 6 0.000017394 -0.000051662 -0.000128451 5 6 0.000056382 0.000022443 0.000301676 6 6 0.000180766 0.000112816 0.000497605 7 1 0.000011936 0.000008850 -0.000080755 8 1 0.000018187 0.000014126 0.000032036 9 1 0.000017233 0.000005892 -0.000036982 10 6 0.000012171 -0.000249774 -0.000530361 11 6 -0.000066179 -0.000095020 -0.000319991 12 1 -0.000000058 -0.000000906 0.000042098 13 1 0.000004288 0.000009534 0.000076794 14 1 -0.000005398 -0.000008213 -0.000026317 15 16 -0.000970936 0.000007849 0.000192391 16 8 0.000223031 0.000497705 0.001090217 17 8 0.000138421 -0.000259832 -0.000666367 18 1 -0.000018743 -0.000006324 -0.000035119 19 1 0.000016137 -0.000063250 -0.000062191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090217 RMS 0.000271175 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018843584 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76110 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953551 -1.080384 -0.221327 2 6 0 1.680117 -1.559747 0.093906 3 6 0 0.632369 -0.658778 0.334486 4 6 0 0.874460 0.728805 0.264600 5 6 0 2.152041 1.200213 -0.055444 6 6 0 3.190121 0.296456 -0.298183 7 1 0 -0.867870 -2.217919 0.512188 8 1 0 3.765085 -1.782168 -0.410304 9 1 0 1.502578 -2.631787 0.152538 10 6 0 -0.738887 -1.128363 0.640324 11 6 0 -0.284061 1.662198 0.478972 12 1 0 2.338086 2.271565 -0.121973 13 1 0 4.183058 0.664705 -0.550459 14 1 0 -0.064270 2.711542 0.195920 15 16 0 -1.935759 -0.270919 -0.470079 16 8 0 -3.211512 -0.348174 0.237660 17 8 0 -1.345752 1.312324 -0.415309 18 1 0 -0.656307 1.640404 1.521038 19 1 0 -1.005564 -0.938600 1.700466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423750 1.402640 0.000000 4 C 2.798555 2.432219 1.410277 0.000000 5 C 2.423026 2.803996 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802649 2.421969 1.397608 7 H 4.054046 2.664656 2.170994 3.432230 4.596270 8 H 1.089404 2.156569 3.410371 3.887955 3.409169 9 H 2.156838 1.088222 2.164055 3.420624 3.892207 10 C 3.791944 2.517189 1.481347 2.488600 3.776747 11 C 4.300501 3.793046 2.499530 1.503113 2.536459 12 H 3.409433 3.893389 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891288 3.408115 2.157971 14 H 4.864158 4.614889 3.444352 2.194807 2.694315 15 S 4.962103 3.879912 2.719014 3.071894 4.364201 16 O 6.225336 5.041489 3.857625 4.225610 5.590270 17 O 4.924093 4.202853 2.891435 2.394183 3.518043 18 H 4.844543 4.211479 2.890473 2.180115 3.250521 19 H 4.403178 3.190570 2.151052 2.894209 4.198596 6 7 8 9 10 6 C 0.000000 7 H 4.842115 0.000000 8 H 2.159591 4.743959 0.000000 9 H 3.409627 2.433035 2.481447 0.000000 10 C 4.283457 1.104621 4.670872 2.742696 0.000000 11 C 3.813025 3.923933 5.389810 4.662290 2.831984 12 H 2.158256 5.552998 4.307228 4.981595 4.648481 13 H 1.088656 5.911904 2.486268 4.306510 5.372019 14 H 4.082626 5.004537 5.935056 5.568488 3.923961 15 S 5.160049 2.428178 5.898056 4.217050 1.844101 16 O 6.456283 3.010643 7.151860 5.238777 2.623873 17 O 4.649715 3.681201 5.974660 4.898106 2.727563 18 H 4.462149 3.993645 5.915471 4.978473 2.906639 19 H 4.808714 1.751462 5.284510 3.399079 1.109517 11 12 13 14 15 11 C 0.000000 12 H 2.758282 0.000000 13 H 4.691468 2.483852 0.000000 14 H 1.108851 2.462915 4.773511 0.000000 15 S 2.713991 4.985093 6.190458 3.583448 0.000000 16 O 3.559466 6.147391 7.505113 4.389618 1.460962 17 O 1.431551 3.817965 5.568250 1.993391 1.690493 18 H 1.106771 3.473362 5.353741 1.803825 3.042154 19 H 2.962561 4.980607 5.878694 4.058723 2.454043 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 3.482898 2.081444 0.000000 19 H 2.711939 3.107876 2.608724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706658 0.6999267 0.5750469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010649158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778637391787E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163992 0.000092629 0.000208204 2 6 0.000142048 0.000023669 -0.000213653 3 6 0.000022407 -0.000059569 -0.000328072 4 6 0.000014063 -0.000047691 -0.000115607 5 6 0.000045644 0.000020464 0.000292071 6 6 0.000160859 0.000104465 0.000468853 7 1 0.000011244 0.000010549 -0.000075774 8 1 0.000016207 0.000013220 0.000028662 9 1 0.000016191 0.000006299 -0.000035540 10 6 0.000008749 -0.000236205 -0.000496011 11 6 -0.000065805 -0.000088651 -0.000305627 12 1 -0.000000944 -0.000001521 0.000040811 13 1 0.000002119 0.000008279 0.000072389 14 1 -0.000005338 -0.000007863 -0.000025617 15 16 -0.000902183 0.000001098 0.000196547 16 8 0.000242862 0.000479567 0.001015629 17 8 0.000130578 -0.000253535 -0.000632669 18 1 -0.000018142 -0.000005316 -0.000034070 19 1 0.000015447 -0.000059889 -0.000060524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015629 RMS 0.000254945 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020159423 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03039 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957913 -1.078209 -0.216532 2 6 0 1.682877 -1.559491 0.088902 3 6 0 0.632753 -0.660302 0.326639 4 6 0 0.874161 0.727559 0.262009 5 6 0 2.153452 1.201016 -0.048479 6 6 0 3.193996 0.299087 -0.286971 7 1 0 -0.865057 -2.222585 0.490289 8 1 0 3.771173 -1.778746 -0.402650 9 1 0 1.505915 -2.631886 0.142700 10 6 0 -0.738134 -1.133899 0.628289 11 6 0 -0.285706 1.660250 0.471679 12 1 0 2.338893 2.272743 -0.110523 13 1 0 4.188361 0.668975 -0.531041 14 1 0 -0.065682 2.709470 0.188432 15 16 0 -1.942981 -0.270920 -0.469014 16 8 0 -3.209182 -0.339634 0.257032 17 8 0 -1.343242 1.308040 -0.426769 18 1 0 -0.661822 1.639133 1.512338 19 1 0 -1.002830 -0.954601 1.690971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424057 1.402790 0.000000 4 C 2.798540 2.431992 1.410182 0.000000 5 C 2.422863 2.803696 2.432642 1.398982 0.000000 6 C 1.399157 2.424680 2.803018 2.422107 1.397528 7 H 4.052689 2.663225 2.170470 3.432249 4.595945 8 H 1.089396 2.156543 3.410639 3.887932 3.409023 9 H 2.156678 1.088228 2.164114 3.420412 3.891913 10 C 3.791779 2.516616 1.481424 2.489715 3.777713 11 C 4.300449 3.793227 2.499913 1.503052 2.535933 12 H 3.409297 3.893090 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891650 3.408267 2.157959 14 H 4.863397 4.614259 3.444165 2.194695 2.693718 15 S 4.973352 3.888255 2.723800 3.076953 4.373123 16 O 6.229191 5.044656 3.855922 4.220499 5.587914 17 O 4.923243 4.200719 2.889040 2.393376 3.518725 18 H 4.845144 4.213665 2.892958 2.180259 3.248671 19 H 4.397878 3.185206 2.150149 2.897358 4.199343 6 7 8 9 10 6 C 0.000000 7 H 4.841370 0.000000 8 H 2.159608 4.742252 0.000000 9 H 3.409521 2.431019 2.481258 0.000000 10 C 4.284016 1.104713 4.670386 2.741444 0.000000 11 C 3.812695 3.925863 5.389751 4.662678 2.834870 12 H 2.158160 5.552859 4.307125 4.981301 4.649640 13 H 1.088646 5.911113 2.486336 4.306405 5.372593 14 H 4.081844 5.005525 5.934215 5.567952 3.926468 15 S 5.171709 2.427175 5.910118 4.224126 1.844035 16 O 6.457909 3.015764 7.157623 5.244009 2.621978 17 O 4.650167 3.678990 5.973782 4.895407 2.728071 18 H 4.461005 3.999844 5.916123 4.981625 2.911541 19 H 4.805968 1.751686 5.277647 3.391788 1.109731 11 12 13 14 15 11 C 0.000000 12 H 2.757287 0.000000 13 H 4.690987 2.483836 0.000000 14 H 1.108829 2.462130 4.772645 0.000000 15 S 2.713094 4.993314 6.203274 3.583184 0.000000 16 O 3.548566 6.143350 7.507463 4.379878 1.461208 17 O 1.431657 3.819526 5.569373 1.993649 1.689552 18 H 1.106743 3.469788 5.351717 1.803810 3.035691 19 H 2.972941 4.982794 5.875525 4.069555 2.452924 16 17 18 19 16 O 0.000000 17 O 2.581501 0.000000 18 H 3.461265 2.081848 0.000000 19 H 2.702287 3.117731 2.622146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762596 0.6988372 0.5742249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882369157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779931137778E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145579 0.000087595 0.000190099 2 6 0.000131141 0.000023545 -0.000202955 3 6 0.000018961 -0.000054575 -0.000304611 4 6 0.000011250 -0.000044072 -0.000105338 5 6 0.000035755 0.000017983 0.000279555 6 6 0.000142630 0.000096087 0.000440331 7 1 0.000010570 0.000012374 -0.000071012 8 1 0.000014386 0.000012356 0.000025871 9 1 0.000015272 0.000006634 -0.000033820 10 6 0.000005587 -0.000222993 -0.000463545 11 6 -0.000064228 -0.000082313 -0.000290896 12 1 -0.000001770 -0.000002117 0.000039116 13 1 0.000000089 0.000007042 0.000068048 14 1 -0.000005178 -0.000007505 -0.000024881 15 16 -0.000836717 -0.000002913 0.000199640 16 8 0.000258946 0.000458434 0.000941284 17 8 0.000120116 -0.000244555 -0.000594957 18 1 -0.000017235 -0.000004349 -0.000032785 19 1 0.000014845 -0.000056658 -0.000059145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941284 RMS 0.000238820 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021686022 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29969 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962111 -1.076036 -0.211843 2 6 0 1.685557 -1.559217 0.083845 3 6 0 0.633092 -0.661815 0.318846 4 6 0 0.873778 0.726314 0.259478 5 6 0 2.154725 1.201800 -0.041393 6 6 0 3.197680 0.301696 -0.275732 7 1 0 -0.862252 -2.227168 0.468254 8 1 0 3.777049 -1.775328 -0.395233 9 1 0 1.509201 -2.631952 0.132749 10 6 0 -0.737405 -1.139468 0.616252 11 6 0 -0.287412 1.658342 0.464280 12 1 0 2.339544 2.273891 -0.098867 13 1 0 4.193411 0.673204 -0.511587 14 1 0 -0.067132 2.707389 0.180676 15 16 0 -1.950071 -0.270954 -0.467872 16 8 0 -3.206422 -0.330935 0.276328 17 8 0 -1.340783 1.303661 -0.438256 18 1 0 -0.667412 1.638076 1.503515 19 1 0 -1.000112 -0.970764 1.681382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424363 1.402939 0.000000 4 C 2.798525 2.431766 1.410090 0.000000 5 C 2.422697 2.803394 2.432734 1.399084 0.000000 6 C 1.399185 2.424625 2.803388 2.422245 1.397447 7 H 4.051344 2.661815 2.169956 3.432265 4.595619 8 H 1.089388 2.156516 3.410907 3.887910 3.408875 9 H 2.156517 1.088234 2.164172 3.420201 3.891617 10 C 3.791594 2.516027 1.481508 2.490851 3.778683 11 C 4.300391 3.793419 2.500321 1.502991 2.535383 12 H 3.409159 3.892788 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892013 3.408420 2.157947 14 H 4.862581 4.613591 3.443971 2.194580 2.693095 15 S 4.984300 3.896383 2.728448 3.081834 4.381808 16 O 6.232519 5.047493 3.853980 4.214984 5.584991 17 O 4.922308 4.198499 2.886604 2.392580 3.519439 18 H 4.845853 4.215995 2.895557 2.180414 3.246773 19 H 4.392561 3.179814 2.149258 2.900576 4.200117 6 7 8 9 10 6 C 0.000000 7 H 4.840632 0.000000 8 H 2.159624 4.740557 0.000000 9 H 3.409414 2.429034 2.481069 0.000000 10 C 4.284563 1.104800 4.669873 2.740169 0.000000 11 C 3.812345 3.927804 5.389684 4.663085 2.837839 12 H 2.158062 5.552717 4.307021 4.981005 4.650810 13 H 1.088635 5.910328 2.486404 4.306299 5.373151 14 H 4.081013 5.006473 5.933309 5.567378 3.929033 15 S 5.183067 2.426202 5.921851 4.231031 1.843963 16 O 6.458910 3.021204 7.162830 5.249038 2.620175 17 O 4.650590 3.676616 5.972790 4.892597 2.728540 18 H 4.459884 4.006226 5.916909 4.984957 2.916657 19 H 4.803218 1.751924 5.270761 3.384444 1.109945 11 12 13 14 15 11 C 0.000000 12 H 2.756254 0.000000 13 H 4.690478 2.483819 0.000000 14 H 1.108808 2.461332 4.771725 0.000000 15 S 2.712107 5.001320 6.215764 3.582820 0.000000 16 O 3.537396 6.138700 7.509104 4.369863 1.461455 17 O 1.431768 3.821170 5.570471 1.993919 1.688645 18 H 1.106716 3.466075 5.349693 1.803793 3.029188 19 H 2.983534 4.985015 5.872344 4.080610 2.451825 16 17 18 19 16 O 0.000000 17 O 2.581307 0.000000 18 H 3.439414 2.082244 0.000000 19 H 2.692836 3.127608 2.635977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815732 0.6978158 0.5734677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782492254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781140940064E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128941 0.000082187 0.000174596 2 6 0.000121372 0.000023294 -0.000190929 3 6 0.000015972 -0.000050018 -0.000282399 4 6 0.000009024 -0.000040682 -0.000097059 5 6 0.000026687 0.000015153 0.000264699 6 6 0.000125883 0.000087722 0.000411910 7 1 0.000009912 0.000014347 -0.000066401 8 1 0.000012691 0.000011517 0.000023559 9 1 0.000014446 0.000006896 -0.000031863 10 6 0.000002641 -0.000209995 -0.000432525 11 6 -0.000061645 -0.000076003 -0.000275681 12 1 -0.000002525 -0.000002679 0.000037075 13 1 -0.000001816 0.000005829 0.000063751 14 1 -0.000004937 -0.000007138 -0.000024077 15 16 -0.000774139 -0.000004711 0.000201666 16 8 0.000271440 0.000434510 0.000867345 17 8 0.000107840 -0.000233281 -0.000554346 18 1 -0.000016102 -0.000003435 -0.000031287 19 1 0.000014315 -0.000053511 -0.000058034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867345 RMS 0.000222781 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023469779 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56899 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966168 -1.073870 -0.207210 2 6 0 1.688174 -1.558929 0.078763 3 6 0 0.633391 -0.663319 0.311084 4 6 0 0.873312 0.725065 0.256968 5 6 0 2.155859 1.202558 -0.034227 6 6 0 3.201186 0.304274 -0.264463 7 1 0 -0.859455 -2.231669 0.446016 8 1 0 3.782751 -1.771918 -0.387956 9 1 0 1.512457 -2.631989 0.122736 10 6 0 -0.736699 -1.145075 0.604175 11 6 0 -0.289164 1.656478 0.456771 12 1 0 2.340035 2.274999 -0.087075 13 1 0 4.198221 0.677385 -0.492088 14 1 0 -0.068604 2.705302 0.172639 15 16 0 -1.957040 -0.271004 -0.466654 16 8 0 -3.203241 -0.322110 0.295545 17 8 0 -1.338411 1.299216 -0.449717 18 1 0 -0.673016 1.637243 1.494586 19 1 0 -0.997401 -0.987129 1.671666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424671 1.403089 0.000000 4 C 2.798513 2.431540 1.410000 0.000000 5 C 2.422529 2.803089 2.432826 1.399186 0.000000 6 C 1.399211 2.424569 2.803758 2.422386 1.397366 7 H 4.050012 2.660426 2.169451 3.432272 4.595287 8 H 1.089380 2.156489 3.411175 3.887890 3.408726 9 H 2.156357 1.088240 2.164231 3.419991 3.891318 10 C 3.791390 2.515421 1.481600 2.492009 3.779660 11 C 4.300332 3.793626 2.500758 1.502931 2.534809 12 H 3.409017 3.892484 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892375 3.408574 2.157935 14 H 4.861714 4.612889 3.443772 2.194460 2.692446 15 S 4.994986 3.904333 2.732969 3.086531 4.390252 16 O 6.235344 5.050015 3.851806 4.209079 5.581515 17 O 4.921357 4.196249 2.884158 2.391814 3.520213 18 H 4.846638 4.218446 2.898268 2.180572 3.244803 19 H 4.387206 3.174367 2.148376 2.903884 4.200934 6 7 8 9 10 6 C 0.000000 7 H 4.839896 0.000000 8 H 2.159640 4.738877 0.000000 9 H 3.409306 2.427084 2.480879 0.000000 10 C 4.285100 1.104884 4.669334 2.738868 0.000000 11 C 3.811978 3.929762 5.389616 4.663515 2.840901 12 H 2.157963 5.552565 4.306913 4.980707 4.651992 13 H 1.088625 5.909545 2.486473 4.306192 5.373694 14 H 4.080137 5.007380 5.932343 5.566769 3.931663 15 S 5.194143 2.425255 5.933307 4.237811 1.843884 16 O 6.459307 3.026943 7.167510 5.253876 2.618464 17 O 4.651040 3.674083 5.971766 4.889737 2.728976 18 H 4.458755 4.012821 5.917786 4.988447 2.922016 19 H 4.800463 1.752177 5.263819 3.377001 1.110157 11 12 13 14 15 11 C 0.000000 12 H 2.755181 0.000000 13 H 4.689944 2.483799 0.000000 14 H 1.108787 2.460519 4.770754 0.000000 15 S 2.711036 5.009099 6.227947 3.582358 0.000000 16 O 3.525996 6.133456 7.510059 4.359619 1.461703 17 O 1.431879 3.822908 5.571603 1.994196 1.687774 18 H 1.106694 3.462204 5.347629 1.803776 3.022679 19 H 2.994365 4.987297 5.869150 4.091917 2.450745 16 17 18 19 16 O 0.000000 17 O 2.581027 0.000000 18 H 3.417426 2.082625 0.000000 19 H 2.683596 3.137503 2.650266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866070 0.6968571 0.5727691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706902282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782266954666E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 0.000113723 0.000076446 0.000161111 2 6 0.000112516 0.000022934 -0.000177845 3 6 0.000013365 -0.000045785 -0.000261128 4 6 0.000007380 -0.000037441 -0.000090233 5 6 0.000018465 0.000012107 0.000247992 6 6 0.000110445 0.000079450 0.000383518 7 1 0.000009267 0.000016475 -0.000061877 8 1 0.000011090 0.000010694 0.000021617 9 1 0.000013683 0.000007089 -0.000029728 10 6 -0.000000138 -0.000197087 -0.000402587 11 6 -0.000058241 -0.000069734 -0.000259918 12 1 -0.000003202 -0.000003196 0.000034766 13 1 -0.000003607 0.000004641 0.000059470 14 1 -0.000004631 -0.000006766 -0.000023181 15 16 -0.000714131 -0.000004827 0.000202696 16 8 0.000280528 0.000408116 0.000793935 17 8 0.000094452 -0.000220123 -0.000511833 18 1 -0.000014807 -0.000002585 -0.000029608 19 1 0.000013842 -0.000050407 -0.000057168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793935 RMS 0.000206834 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025574440 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83829 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970103 -1.071717 -0.202590 2 6 0 1.690741 -1.558630 0.073681 3 6 0 0.633652 -0.664818 0.303334 4 6 0 0.872764 0.723809 0.254446 5 6 0 2.156855 1.203283 -0.027019 6 6 0 3.204523 0.306815 -0.253160 7 1 0 -0.856665 -2.236080 0.423512 8 1 0 3.788306 -1.768524 -0.380733 9 1 0 1.515700 -2.631998 0.112709 10 6 0 -0.736012 -1.150726 0.592026 11 6 0 -0.290948 1.654662 0.449153 12 1 0 2.340360 2.276061 -0.075212 13 1 0 4.202802 0.681509 -0.472537 14 1 0 -0.070080 2.703209 0.164317 15 16 0 -1.963898 -0.271055 -0.465360 16 8 0 -3.199643 -0.313192 0.314678 17 8 0 -1.336159 1.294732 -0.461110 18 1 0 -0.678581 1.636636 1.485564 19 1 0 -0.994690 -1.003730 1.661790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424980 1.403239 0.000000 4 C 2.798504 2.431315 1.409911 0.000000 5 C 2.422359 2.802779 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804128 2.422529 1.397285 7 H 4.048691 2.659060 2.168952 3.432266 4.594943 8 H 1.089372 2.156462 3.411445 3.887873 3.408575 9 H 2.156196 1.088247 2.164288 3.419780 3.891014 10 C 3.791167 2.514796 1.481698 2.493191 3.780642 11 C 4.300275 3.793853 2.501226 1.502872 2.534210 12 H 3.408873 3.892176 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892737 3.408730 2.157923 14 H 4.860802 4.612156 3.443569 2.194334 2.691770 15 S 5.005445 3.912136 2.737372 3.091040 4.398457 16 O 6.237683 5.052233 3.849405 4.202796 5.577501 17 O 4.920448 4.194020 2.881730 2.391091 3.521071 18 H 4.847467 4.220999 2.901088 2.180728 3.242745 19 H 4.381794 3.168840 2.147501 2.907300 4.201811 6 7 8 9 10 6 C 0.000000 7 H 4.839159 0.000000 8 H 2.159655 4.737212 0.000000 9 H 3.409195 2.425173 2.480688 0.000000 10 C 4.285625 1.104965 4.668767 2.737539 0.000000 11 C 3.811595 3.931738 5.389548 4.663971 2.844063 12 H 2.157863 5.552397 4.306803 4.980404 4.653186 13 H 1.088614 5.908759 2.486543 4.306084 5.374221 14 H 4.079218 5.008241 5.931325 5.566130 3.934363 15 S 5.204954 2.424331 5.944530 4.244505 1.843798 16 O 6.459117 3.032967 7.171682 5.258528 2.616842 17 O 4.651561 3.671391 5.970774 4.886879 2.729384 18 H 4.457587 4.019651 5.918721 4.992077 2.927643 19 H 4.797703 1.752446 5.256792 3.369416 1.110368 11 12 13 14 15 11 C 0.000000 12 H 2.754066 0.000000 13 H 4.689384 2.483777 0.000000 14 H 1.108768 2.459685 4.769735 0.000000 15 S 2.709886 5.016638 6.239841 3.581800 0.000000 16 O 3.514404 6.127632 7.510348 4.349189 1.461951 17 O 1.431990 3.824750 5.572814 1.994473 1.686940 18 H 1.106676 3.458163 5.345495 1.803758 3.016195 19 H 3.005459 4.989665 5.865944 4.103501 2.449682 16 17 18 19 16 O 0.000000 17 O 2.580667 0.000000 18 H 3.395372 2.082990 0.000000 19 H 2.674578 3.147417 2.665054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913596 0.6959568 0.5721237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651973543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783309357294E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099680 0.000070460 0.000149130 2 6 0.000104320 0.000022499 -0.000163974 3 6 0.000011086 -0.000041835 -0.000240537 4 6 0.000006316 -0.000034265 -0.000084428 5 6 0.000011070 0.000008967 0.000229933 6 6 0.000096186 0.000071306 0.000355094 7 1 0.000008633 0.000018764 -0.000057381 8 1 0.000009560 0.000009877 0.000019951 9 1 0.000012963 0.000007217 -0.000027457 10 6 -0.000002774 -0.000184174 -0.000373401 11 6 -0.000054207 -0.000063537 -0.000243588 12 1 -0.000003794 -0.000003660 0.000032250 13 1 -0.000005292 0.000003489 0.000055189 14 1 -0.000004277 -0.000006389 -0.000022177 15 16 -0.000656376 -0.000003753 0.000202726 16 8 0.000286321 0.000379634 0.000721231 17 8 0.000080577 -0.000205473 -0.000468259 18 1 -0.000013407 -0.000001808 -0.000027781 19 1 0.000013416 -0.000047320 -0.000056523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721231 RMS 0.000191000 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028080838 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10759 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973931 -1.069583 -0.197946 2 6 0 1.693269 -1.558324 0.068623 3 6 0 0.633879 -0.666313 0.295581 4 6 0 0.872137 0.722543 0.251884 5 6 0 2.157715 1.203970 -0.019802 6 6 0 3.207701 0.309313 -0.241824 7 1 0 -0.853881 -2.240396 0.400685 8 1 0 3.793739 -1.765150 -0.373489 9 1 0 1.518942 -2.631983 0.102714 10 6 0 -0.735343 -1.156422 0.579771 11 6 0 -0.292752 1.652896 0.441426 12 1 0 2.340519 2.277069 -0.063332 13 1 0 4.207163 0.685567 -0.452933 14 1 0 -0.071545 2.701114 0.155707 15 16 0 -1.970653 -0.271093 -0.463990 16 8 0 -3.195633 -0.304212 0.333728 17 8 0 -1.334051 1.290235 -0.472400 18 1 0 -0.684063 1.636261 1.476463 19 1 0 -0.991974 -1.020599 1.651722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425291 1.403389 0.000000 4 C 2.798499 2.431090 1.409822 0.000000 5 C 2.422187 2.802463 2.433003 1.399391 0.000000 6 C 1.399260 2.424448 2.804499 2.422677 1.397203 7 H 4.047383 2.657718 2.168459 3.432243 4.594582 8 H 1.089364 2.156435 3.411717 3.887861 3.408423 9 H 2.156034 1.088254 2.164346 3.419570 3.890705 10 C 3.790923 2.514152 1.481803 2.494396 3.781630 11 C 4.300221 3.794101 2.501729 1.502814 2.533585 12 H 3.408726 3.891862 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893098 3.408890 2.157911 14 H 4.859850 4.611395 3.443363 2.194203 2.691067 15 S 5.015703 3.919818 2.741666 3.095359 4.406420 16 O 6.239550 5.054152 3.846783 4.196151 5.572965 17 O 4.919631 4.191857 2.879344 2.390424 3.522033 18 H 4.848315 4.223636 2.904015 2.180879 3.240584 19 H 4.376308 3.163208 2.146633 2.910842 4.202766 6 7 8 9 10 6 C 0.000000 7 H 4.838418 0.000000 8 H 2.159670 4.735565 0.000000 9 H 3.409082 2.423308 2.480497 0.000000 10 C 4.286140 1.105044 4.668173 2.736178 0.000000 11 C 3.811196 3.933732 5.389484 4.664456 2.847331 12 H 2.157760 5.552206 4.306691 4.980096 4.654393 13 H 1.088604 5.907968 2.486614 4.305975 5.374734 14 H 4.078259 5.009050 5.930260 5.565463 3.937136 15 S 5.215514 2.423427 5.955553 4.251145 1.843702 16 O 6.458356 3.039259 7.175362 5.262994 2.615306 17 O 4.652191 3.668541 5.969874 4.884068 2.729770 18 H 4.456358 4.026737 5.919682 4.995831 2.933558 19 H 4.794941 1.752732 5.249656 3.361649 1.110579 11 12 13 14 15 11 C 0.000000 12 H 2.752905 0.000000 13 H 4.688799 2.483752 0.000000 14 H 1.108750 2.458830 4.768669 0.000000 15 S 2.708665 5.023929 6.251459 3.581152 0.000000 16 O 3.502655 6.121246 7.509986 4.338618 1.462199 17 O 1.432098 3.826701 5.574141 1.994747 1.686143 18 H 1.106663 3.453940 5.343264 1.803742 3.009763 19 H 3.016837 4.992148 5.862730 4.115385 2.448634 16 17 18 19 16 O 0.000000 17 O 2.580231 0.000000 18 H 3.373317 2.083335 0.000000 19 H 2.665789 3.157351 2.680379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958275 0.6951110 0.5715271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614557304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784268432974E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086556 0.000064266 0.000138187 2 6 0.000096673 0.000021993 -0.000149584 3 6 0.000009093 -0.000038064 -0.000220450 4 6 0.000005787 -0.000031135 -0.000079250 5 6 0.000004526 0.000005818 0.000210934 6 6 0.000082974 0.000063408 0.000326634 7 1 0.000008018 0.000021212 -0.000052870 8 1 0.000008088 0.000009065 0.000018485 9 1 0.000012268 0.000007282 -0.000025088 10 6 -0.000005327 -0.000171249 -0.000344675 11 6 -0.000049683 -0.000057432 -0.000226670 12 1 -0.000004296 -0.000004066 0.000029583 13 1 -0.000006865 0.000002377 0.000050915 14 1 -0.000003896 -0.000006012 -0.000021059 15 16 -0.000600691 -0.000001865 0.000201848 16 8 0.000288999 0.000349486 0.000649353 17 8 0.000066712 -0.000189771 -0.000424383 18 1 -0.000011961 -0.000001111 -0.000025837 19 1 0.000013026 -0.000044203 -0.000056073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649353 RMS 0.000175319 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031093060 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37689 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977662 -1.067473 -0.193244 2 6 0 1.695766 -1.558014 0.063610 3 6 0 0.634073 -0.667806 0.287813 4 6 0 0.871433 0.721267 0.249259 5 6 0 2.158441 1.204615 -0.012603 6 6 0 3.210725 0.311762 -0.230454 7 1 0 -0.851103 -2.244606 0.377479 8 1 0 3.799065 -1.761805 -0.366157 9 1 0 1.522194 -2.631947 0.092792 10 6 0 -0.734692 -1.162165 0.567385 11 6 0 -0.294566 1.651186 0.433590 12 1 0 2.340509 2.278020 -0.051487 13 1 0 4.211311 0.689554 -0.433276 14 1 0 -0.072986 2.699018 0.146809 15 16 0 -1.977313 -0.271105 -0.462544 16 8 0 -3.191217 -0.295203 0.352692 17 8 0 -1.332108 1.285747 -0.483557 18 1 0 -0.689426 1.636121 1.467295 19 1 0 -0.989251 -1.037766 1.641431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425605 1.403542 0.000000 4 C 2.798500 2.430866 1.409734 0.000000 5 C 2.422011 2.802141 2.433086 1.399495 0.000000 6 C 1.399283 2.424383 2.804869 2.422830 1.397121 7 H 4.046086 2.656401 2.167969 3.432197 4.594197 8 H 1.089357 2.156408 3.411991 3.887854 3.408269 9 H 2.155871 1.088261 2.164403 3.419359 3.890389 10 C 3.790659 2.513486 1.481914 2.495628 3.782625 11 C 4.300175 3.794373 2.502268 1.502758 2.532935 12 H 3.408575 3.891541 3.421248 2.161507 1.089431 13 H 2.160242 3.409753 3.893459 3.409053 2.157898 14 H 4.858863 4.610610 3.443155 2.194066 2.690339 15 S 5.025784 3.927401 2.745859 3.099487 4.414143 16 O 6.240955 5.055775 3.843942 4.189157 5.567920 17 O 4.918948 4.189796 2.877021 2.389823 3.523112 18 H 4.849159 4.226342 2.907045 2.181021 3.238309 19 H 4.370734 3.157450 2.145771 2.914530 4.203816 6 7 8 9 10 6 C 0.000000 7 H 4.837670 0.000000 8 H 2.159686 4.733937 0.000000 9 H 3.408966 2.421491 2.480306 0.000000 10 C 4.286645 1.105122 4.667550 2.734782 0.000000 11 C 3.810784 3.935743 5.389426 4.664974 2.850711 12 H 2.157655 5.551986 4.306575 4.979782 4.655614 13 H 1.088593 5.907169 2.486687 4.305863 5.375233 14 H 4.077263 5.009800 5.929153 5.564774 3.939984 15 S 5.225833 2.422538 5.966407 4.257760 1.843596 16 O 6.457037 3.045804 7.178559 5.267273 2.613854 17 O 4.652960 3.665534 5.969112 4.881346 2.730139 18 H 4.455048 4.034090 5.920642 4.999693 2.939778 19 H 4.792178 1.753032 5.242386 3.353663 1.110788 11 12 13 14 15 11 C 0.000000 12 H 2.751698 0.000000 13 H 4.688189 2.483724 0.000000 14 H 1.108735 2.457951 4.767562 0.000000 15 S 2.707378 5.030963 6.262809 3.580419 0.000000 16 O 3.490782 6.114314 7.508988 4.327945 1.462448 17 O 1.432201 3.828761 5.575613 1.995015 1.685383 18 H 1.106656 3.449528 5.340915 1.803727 3.003405 19 H 3.028519 4.994768 5.859512 4.127589 2.447600 16 17 18 19 16 O 0.000000 17 O 2.579728 0.000000 18 H 3.351315 2.083657 0.000000 19 H 2.657236 3.167308 2.696274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000065 0.6943168 0.5709753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591960427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785144637015E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074204 0.000057958 0.000127896 2 6 0.000089412 0.000021440 -0.000134896 3 6 0.000007343 -0.000034471 -0.000200698 4 6 0.000005751 -0.000028002 -0.000074369 5 6 -0.000001193 0.000002748 0.000191355 6 6 0.000070743 0.000055775 0.000298174 7 1 0.000007414 0.000023823 -0.000048289 8 1 0.000006654 0.000008264 0.000017138 9 1 0.000011586 0.000007297 -0.000022668 10 6 -0.000007769 -0.000158272 -0.000316183 11 6 -0.000044841 -0.000051465 -0.000209247 12 1 -0.000004707 -0.000004411 0.000026838 13 1 -0.000008335 0.000001313 0.000046641 14 1 -0.000003499 -0.000005643 -0.000019820 15 16 -0.000546915 0.000000384 0.000200022 16 8 0.000288686 0.000318135 0.000578501 17 8 0.000053298 -0.000173333 -0.000380773 18 1 -0.000010501 -0.000000502 -0.000023815 19 1 0.000012669 -0.000041038 -0.000055807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578501 RMS 0.000159839 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034754166 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64619 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981306 -1.065393 -0.188457 2 6 0 1.698238 -1.557701 0.058662 3 6 0 0.634238 -0.669295 0.280021 4 6 0 0.870655 0.719980 0.246554 5 6 0 2.159036 1.205214 -0.005448 6 6 0 3.213600 0.314157 -0.219052 7 1 0 -0.848330 -2.248698 0.353849 8 1 0 3.804297 -1.758496 -0.358684 9 1 0 1.525462 -2.631891 0.082979 10 6 0 -0.734057 -1.167955 0.554843 11 6 0 -0.296380 1.649534 0.425650 12 1 0 2.340333 2.278910 -0.039718 13 1 0 4.215249 0.693462 -0.413572 14 1 0 -0.074392 2.696925 0.137625 15 16 0 -1.983881 -0.271082 -0.461021 16 8 0 -3.186397 -0.286194 0.371569 17 8 0 -1.330347 1.281287 -0.494560 18 1 0 -0.694639 1.636218 1.458073 19 1 0 -0.986517 -1.055255 1.630889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425922 1.403695 0.000000 4 C 2.798507 2.430643 1.409644 0.000000 5 C 2.421834 2.801811 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805238 2.422988 1.397038 7 H 4.044802 2.655112 2.167481 3.432123 4.593784 8 H 1.089349 2.156382 3.412268 3.887854 3.408113 9 H 2.155708 1.088268 2.164461 3.419147 3.890066 10 C 3.790374 2.512798 1.482032 2.496886 3.783628 11 C 4.300138 3.794672 2.502843 1.502703 2.532258 12 H 3.408421 3.891214 3.421243 2.161520 1.089434 13 H 2.160292 3.409705 3.893818 3.409220 2.157886 14 H 4.857845 4.609804 3.442945 2.193922 2.689586 15 S 5.035703 3.934902 2.749957 3.103424 4.421624 16 O 6.241902 5.057103 3.840885 4.181828 5.562382 17 O 4.918431 4.187867 2.874776 2.389293 3.524316 18 H 4.849984 4.229105 2.910174 2.181151 3.235910 19 H 4.365060 3.151548 2.144914 2.918378 4.204976 6 7 8 9 10 6 C 0.000000 7 H 4.836912 0.000000 8 H 2.159702 4.732329 0.000000 9 H 3.408846 2.419731 2.480115 0.000000 10 C 4.287139 1.105198 4.666896 2.733348 0.000000 11 C 3.810358 3.937768 5.389378 4.665526 2.854207 12 H 2.157547 5.551730 4.306457 4.979461 4.656850 13 H 1.088582 5.906359 2.486763 4.305751 5.375717 14 H 4.076235 5.010482 5.928012 5.564064 3.942909 15 S 5.235920 2.421664 5.977113 4.264370 1.843481 16 O 6.455169 3.052588 7.181277 5.271356 2.612482 17 O 4.653890 3.662368 5.968527 4.878746 2.730494 18 H 4.453642 4.041721 5.921580 5.003648 2.946314 19 H 4.789421 1.753349 5.234964 3.345422 1.110997 11 12 13 14 15 11 C 0.000000 12 H 2.750443 0.000000 13 H 4.687555 2.483692 0.000000 14 H 1.108722 2.457048 4.766415 0.000000 15 S 2.706032 5.037736 6.273899 3.579608 0.000000 16 O 3.478817 6.106854 7.507366 4.317210 1.462696 17 O 1.432298 3.830930 5.577251 1.995272 1.684661 18 H 1.106655 3.444922 5.338431 1.803715 2.997142 19 H 3.040522 4.997551 5.856296 4.140129 2.446579 16 17 18 19 16 O 0.000000 17 O 2.579167 0.000000 18 H 3.329417 2.083957 0.000000 19 H 2.648927 3.177292 2.712764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038908 0.6935719 0.5704653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581934348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785938633027E-01 A.U. after 14 cycles NFock= 13 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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062518 0.000051608 0.000117961 2 6 0.000082434 0.000020862 -0.000120162 3 6 0.000005782 -0.000031028 -0.000181190 4 6 0.000006177 -0.000024862 -0.000069563 5 6 -0.000006101 -0.000000170 0.000171558 6 6 0.000059417 0.000048464 0.000269749 7 1 0.000006827 0.000026579 -0.000043609 8 1 0.000005252 0.000007479 0.000015862 9 1 0.000010902 0.000007257 -0.000020236 10 6 -0.000010111 -0.000145256 -0.000287718 11 6 -0.000039822 -0.000045677 -0.000191366 12 1 -0.000005025 -0.000004697 0.000024063 13 1 -0.000009694 0.000000303 0.000042368 14 1 -0.000003101 -0.000005283 -0.000018466 15 16 -0.000494888 0.000002691 0.000197253 16 8 0.000285474 0.000286028 0.000508874 17 8 0.000040682 -0.000156514 -0.000337938 18 1 -0.000009060 0.000000019 -0.000021744 19 1 0.000012335 -0.000037804 -0.000055696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508874 RMS 0.000144612 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039244721 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91549 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984868 -1.063347 -0.183563 2 6 0 1.700687 -1.557388 0.053799 3 6 0 0.634374 -0.670780 0.272199 4 6 0 0.869804 0.718682 0.243753 5 6 0 2.159500 1.205765 0.001643 6 6 0 3.216328 0.316494 -0.207622 7 1 0 -0.845562 -2.252659 0.329754 8 1 0 3.809442 -1.755229 -0.351024 9 1 0 1.528750 -2.631819 0.073311 10 6 0 -0.733437 -1.173790 0.542123 11 6 0 -0.298187 1.647945 0.417607 12 1 0 2.339992 2.279737 -0.028063 13 1 0 4.218982 0.697285 -0.393827 14 1 0 -0.075751 2.694839 0.128161 15 16 0 -1.990363 -0.271015 -0.459421 16 8 0 -3.181177 -0.277215 0.390358 17 8 0 -1.328779 1.276876 -0.505391 18 1 0 -0.699679 1.636556 1.448806 19 1 0 -0.983774 -1.073087 1.620067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426241 1.403851 0.000000 4 C 2.798521 2.430421 1.409554 0.000000 5 C 2.421653 2.801472 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805606 2.423153 1.396954 7 H 4.043532 2.653854 2.166994 3.432017 4.593338 8 H 1.089342 2.156355 3.412549 3.887861 3.407957 9 H 2.155543 1.088276 2.164518 3.418935 3.889735 10 C 3.790067 2.512085 1.482156 2.498171 3.784639 11 C 4.300111 3.794999 2.503458 1.502650 2.531556 12 H 3.408263 3.890879 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894176 3.409393 2.157873 14 H 4.856802 4.608981 3.442734 2.193772 2.688810 15 S 5.045474 3.942335 2.753965 3.107171 4.428863 16 O 6.242395 5.058134 3.837615 4.174177 5.556362 17 O 4.918106 4.186098 2.872626 2.388842 3.525653 18 H 4.850772 4.231912 2.913400 2.181266 3.233383 19 H 4.359277 3.145485 2.144063 2.922401 4.206262 6 7 8 9 10 6 C 0.000000 7 H 4.836142 0.000000 8 H 2.159718 4.730746 0.000000 9 H 3.408723 2.418033 2.479924 0.000000 10 C 4.287623 1.105274 4.666212 2.731872 0.000000 11 C 3.809920 3.939803 5.389341 4.666114 2.857821 12 H 2.157436 5.551432 4.306337 4.979134 4.658103 13 H 1.088572 5.905535 2.486841 4.305636 5.376187 14 H 4.075177 5.011086 5.926841 5.563337 3.945910 15 S 5.245779 2.420801 5.987685 4.270990 1.843354 16 O 6.452762 3.059600 7.183518 5.275234 2.611189 17 O 4.654997 3.659041 5.968149 4.876296 2.730839 18 H 4.452127 4.049636 5.922480 5.007685 2.953178 19 H 4.786674 1.753682 5.227374 3.336897 1.111204 11 12 13 14 15 11 C 0.000000 12 H 2.749140 0.000000 13 H 4.686896 2.483655 0.000000 14 H 1.108713 2.456121 4.765232 0.000000 15 S 2.704634 5.044242 6.284733 3.578726 0.000000 16 O 3.466787 6.098883 7.505128 4.306451 1.462942 17 O 1.432388 3.833203 5.579070 1.995516 1.683975 18 H 1.106661 3.440120 5.335799 1.803705 2.990990 19 H 3.052861 5.000518 5.853090 4.153018 2.445570 16 17 18 19 16 O 0.000000 17 O 2.578554 0.000000 18 H 3.307667 2.084232 0.000000 19 H 2.640867 3.187307 2.729873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074744 0.6928748 0.5699946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582623811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786651315038E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051418 0.000045292 0.000108111 2 6 0.000075664 0.000020275 -0.000105586 3 6 0.000004387 -0.000027737 -0.000161870 4 6 0.000007008 -0.000021701 -0.000064643 5 6 -0.000010226 -0.000002891 0.000151844 6 6 0.000048957 0.000041524 0.000241445 7 1 0.000006256 0.000029471 -0.000038799 8 1 0.000003878 0.000006712 0.000014613 9 1 0.000010213 0.000007175 -0.000017823 10 6 -0.000012363 -0.000132228 -0.000259157 11 6 -0.000034732 -0.000040111 -0.000173114 12 1 -0.000005253 -0.000004923 0.000021296 13 1 -0.000010940 -0.000000645 0.000038111 14 1 -0.000002713 -0.000004938 -0.000017002 15 16 -0.000444561 0.000004778 0.000193596 16 8 0.000279527 0.000253611 0.000440635 17 8 0.000029124 -0.000139628 -0.000296281 18 1 -0.000007667 0.000000447 -0.000019655 19 1 0.000012023 -0.000034484 -0.000055722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444561 RMS 0.000129699 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044837343 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18479 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988349 -1.061341 -0.178542 2 6 0 1.703117 -1.557078 0.049036 3 6 0 0.634484 -0.672260 0.264344 4 6 0 0.868885 0.717375 0.240848 5 6 0 2.159838 1.206267 0.008652 6 6 0 3.218913 0.318768 -0.196169 7 1 0 -0.842798 -2.256471 0.305160 8 1 0 3.814503 -1.752012 -0.343143 9 1 0 1.532059 -2.631733 0.063817 10 6 0 -0.732833 -1.179668 0.529208 11 6 0 -0.299979 1.646423 0.409466 12 1 0 2.339488 2.280500 -0.016554 13 1 0 4.222511 0.701018 -0.374052 14 1 0 -0.077055 2.692763 0.118422 15 16 0 -1.996760 -0.270898 -0.457744 16 8 0 -3.175560 -0.268290 0.409056 17 8 0 -1.327413 1.272528 -0.516036 18 1 0 -0.704527 1.637135 1.439504 19 1 0 -0.981023 -1.091279 1.608940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426565 1.404008 0.000000 4 C 2.798544 2.430200 1.409461 0.000000 5 C 2.421471 2.801125 2.433300 1.399818 0.000000 6 C 1.399347 2.424163 2.805973 2.423325 1.396870 7 H 4.042276 2.652628 2.166507 3.431874 4.592853 8 H 1.089335 2.156329 3.412833 3.887876 3.407799 9 H 2.155377 1.088284 2.164576 3.418722 3.889396 10 C 3.789738 2.511346 1.482286 2.499485 3.785659 11 C 4.300098 3.795356 2.504111 1.502600 2.530828 12 H 3.408102 3.890536 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894532 3.409571 2.157860 14 H 4.855737 4.608142 3.442522 2.193615 2.688012 15 S 5.055103 3.949706 2.757888 3.110729 4.435859 16 O 6.242434 5.058861 3.834132 4.166217 5.549875 17 O 4.917993 4.184506 2.870581 2.388471 3.527125 18 H 4.851513 4.234755 2.916720 2.181367 3.230723 19 H 4.353379 3.139248 2.143216 2.926614 4.207690 6 7 8 9 10 6 C 0.000000 7 H 4.835358 0.000000 8 H 2.159736 4.729190 0.000000 9 H 3.408596 2.416405 2.479734 0.000000 10 C 4.288098 1.105349 4.665495 2.730352 0.000000 11 C 3.809470 3.941842 5.389318 4.666740 2.861554 12 H 2.157322 5.551086 4.306214 4.978798 4.659375 13 H 1.088561 5.904695 2.486922 4.305519 5.376643 14 H 4.074092 5.011602 5.925647 5.562597 3.948988 15 S 5.255414 2.419948 5.998134 4.277631 1.843216 16 O 6.449823 3.066828 7.185278 5.278894 2.609973 17 O 4.656292 3.655551 5.968001 4.874020 2.731177 18 H 4.450495 4.057835 5.923325 5.011793 2.960375 19 H 4.783944 1.754030 5.219604 3.328060 1.111410 11 12 13 14 15 11 C 0.000000 12 H 2.747787 0.000000 13 H 4.686214 2.483615 0.000000 14 H 1.108705 2.455170 4.764015 0.000000 15 S 2.703190 5.050478 6.295312 3.577781 0.000000 16 O 3.454720 6.090421 7.502284 4.295699 1.463188 17 O 1.432470 3.835577 5.581079 1.995745 1.683326 18 H 1.106673 3.435120 5.333011 1.803699 2.984963 19 H 3.065547 5.003690 5.849902 4.166266 2.444571 16 17 18 19 16 O 0.000000 17 O 2.577899 0.000000 18 H 3.286103 2.084482 0.000000 19 H 2.633064 3.197358 2.747618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107506 0.6922240 0.5695613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592550876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787283814412E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 0.000040851 0.000039071 0.000098162 2 6 0.000069072 0.000019687 -0.000091359 3 6 0.000003123 -0.000024579 -0.000142714 4 6 0.000008186 -0.000018543 -0.000059468 5 6 -0.000013579 -0.000005379 0.000132454 6 6 0.000039321 0.000035004 0.000213365 7 1 0.000005703 0.000032483 -0.000033839 8 1 0.000002533 0.000005971 0.000013353 9 1 0.000009514 0.000007053 -0.000015466 10 6 -0.000014521 -0.000119229 -0.000230413 11 6 -0.000029670 -0.000034811 -0.000154582 12 1 -0.000005394 -0.000005094 0.000018574 13 1 -0.000012068 -0.000001527 0.000033882 14 1 -0.000002344 -0.000004612 -0.000015440 15 16 -0.000395910 0.000006429 0.000189078 16 8 0.000270986 0.000221302 0.000373977 17 8 0.000018808 -0.000122945 -0.000256124 18 1 -0.000006342 0.000000783 -0.000017573 19 1 0.000011731 -0.000031065 -0.000055867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395910 RMS 0.000115170 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051917569 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45409 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991750 -1.059379 -0.173382 2 6 0 1.705527 -1.556772 0.044390 3 6 0 0.634566 -0.673732 0.256456 4 6 0 0.867900 0.716060 0.237831 5 6 0 2.160051 1.206719 0.015564 6 6 0 3.221354 0.320978 -0.184698 7 1 0 -0.840040 -2.260118 0.280038 8 1 0 3.819481 -1.748851 -0.335012 9 1 0 1.535387 -2.631635 0.054526 10 6 0 -0.732246 -1.185583 0.516085 11 6 0 -0.301752 1.644972 0.401230 12 1 0 2.338825 2.281198 -0.005216 13 1 0 4.225835 0.704657 -0.354260 14 1 0 -0.078296 2.690699 0.108413 15 16 0 -2.003074 -0.270725 -0.455988 16 8 0 -3.169550 -0.259446 0.427662 17 8 0 -1.326256 1.268258 -0.526487 18 1 0 -0.709170 1.637958 1.430175 19 1 0 -0.978266 -1.109844 1.597484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426891 1.404168 0.000000 4 C 2.798575 2.429981 1.409367 0.000000 5 C 2.421286 2.800770 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806339 2.423504 1.396785 7 H 4.041037 2.651440 2.166019 3.431687 4.592325 8 H 1.089327 2.156303 3.413121 3.887900 3.407640 9 H 2.155210 1.088293 2.164633 3.418509 3.889048 10 C 3.789385 2.510580 1.482422 2.500828 3.786689 11 C 4.300099 3.795743 2.504803 1.502552 2.530074 12 H 3.407938 3.890185 3.421196 2.161562 1.089447 13 H 2.160440 3.409536 3.894886 3.409755 2.157846 14 H 4.854655 4.607292 3.442308 2.193453 2.687195 15 S 5.064594 3.957021 2.761728 3.114101 4.442614 16 O 6.242016 5.059281 3.830437 4.157962 5.542933 17 O 4.918105 4.183109 2.868649 2.388184 3.528731 18 H 4.852199 4.237625 2.920129 2.181451 3.227928 19 H 4.347360 3.132824 2.142377 2.931026 4.209272 6 7 8 9 10 6 C 0.000000 7 H 4.834558 0.000000 8 H 2.159755 4.727664 0.000000 9 H 3.408466 2.414856 2.479543 0.000000 10 C 4.288563 1.105424 4.664745 2.728783 0.000000 11 C 3.809009 3.943877 5.389308 4.667403 2.865408 12 H 2.157205 5.550684 4.306089 4.978455 4.660665 13 H 1.088550 5.903838 2.487005 4.305399 5.377087 14 H 4.072983 5.012015 5.924432 5.561845 3.952140 15 S 5.264823 2.419104 6.008464 4.284300 1.843067 16 O 6.446358 3.074264 7.186553 5.282323 2.608831 17 O 4.657781 3.651893 5.968100 4.871934 2.731509 18 H 4.448739 4.066317 5.924107 5.015962 2.967908 19 H 4.781238 1.754394 5.211645 3.318888 1.111614 11 12 13 14 15 11 C 0.000000 12 H 2.746384 0.000000 13 H 4.685509 2.483570 0.000000 14 H 1.108701 2.454196 4.762770 0.000000 15 S 2.701707 5.056441 6.305634 3.576780 0.000000 16 O 3.442640 6.081484 7.498840 4.284988 1.463431 17 O 1.432544 3.838045 5.583281 1.995956 1.682712 18 H 1.106692 3.429924 5.330059 1.803696 2.979073 19 H 3.078589 5.007086 5.846741 4.179881 2.443584 16 17 18 19 16 O 0.000000 17 O 2.577209 0.000000 18 H 3.264758 2.084706 0.000000 19 H 2.625526 3.207447 2.766012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137129 0.6916190 0.5691641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610576832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787837505853E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 0.000030810 0.000033017 0.000087970 2 6 0.000062617 0.000019113 -0.000077646 3 6 0.000001975 -0.000021575 -0.000123734 4 6 0.000009662 -0.000015387 -0.000053966 5 6 -0.000016210 -0.000007610 0.000113609 6 6 0.000030499 0.000028921 0.000185620 7 1 0.000005169 0.000035594 -0.000028715 8 1 0.000001219 0.000005263 0.000012060 9 1 0.000008804 0.000006900 -0.000013191 10 6 -0.000016582 -0.000106317 -0.000201445 11 6 -0.000024716 -0.000029813 -0.000135880 12 1 -0.000005451 -0.000005211 0.000015929 13 1 -0.000013076 -0.000002340 0.000029701 14 1 -0.000002003 -0.000004310 -0.000013791 15 16 -0.000348957 0.000007484 0.000183741 16 8 0.000260025 0.000189484 0.000309078 17 8 0.000009856 -0.000106698 -0.000217706 18 1 -0.000005099 0.000001025 -0.000015523 19 1 0.000011457 -0.000027540 -0.000056113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348957 RMS 0.000101106 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061064364 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72340 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995071 -1.057465 -0.168071 2 6 0 1.707915 -1.556472 0.039872 3 6 0 0.634623 -0.675195 0.248536 4 6 0 0.866852 0.714740 0.234699 5 6 0 2.160143 1.207122 0.022368 6 6 0 3.223653 0.323118 -0.173216 7 1 0 -0.837285 -2.263579 0.254368 8 1 0 3.824371 -1.745754 -0.326613 9 1 0 1.538730 -2.631528 0.045460 10 6 0 -0.731674 -1.191532 0.502743 11 6 0 -0.303499 1.643596 0.392905 12 1 0 2.338008 2.281831 0.005928 13 1 0 4.228955 0.708197 -0.334464 14 1 0 -0.079468 2.688652 0.098143 15 16 0 -2.009305 -0.270494 -0.454155 16 8 0 -3.163149 -0.250703 0.446170 17 8 0 -1.325310 1.264076 -0.536736 18 1 0 -0.713598 1.639026 1.420827 19 1 0 -0.975506 -1.128791 1.585676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427221 1.404330 0.000000 4 C 2.798615 2.429763 1.409269 0.000000 5 C 2.421099 2.800404 2.433408 1.400045 0.000000 6 C 1.399388 2.423990 2.806702 2.423690 1.396699 7 H 4.039817 2.650293 2.165528 3.431451 4.591749 8 H 1.089320 2.156276 3.413412 3.887933 3.407480 9 H 2.155041 1.088302 2.164692 3.418296 3.888691 10 C 3.789009 2.509785 1.482563 2.502200 3.787730 11 C 4.300114 3.796162 2.505535 1.502506 2.529296 12 H 3.407771 3.889825 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895238 3.409945 2.157832 14 H 4.853560 4.606431 3.442093 2.193284 2.686360 15 S 5.073947 3.964281 2.765486 3.117288 4.449126 16 O 6.241140 5.059385 3.826530 4.149423 5.535549 17 O 4.918450 4.181915 2.866838 2.387982 3.530471 18 H 4.852822 4.240515 2.923625 2.181519 3.224998 19 H 4.341220 3.126206 2.141544 2.935648 4.211023 6 7 8 9 10 6 C 0.000000 7 H 4.833741 0.000000 8 H 2.159775 4.726174 0.000000 9 H 3.408331 2.413396 2.479353 0.000000 10 C 4.289020 1.105499 4.663962 2.727165 0.000000 11 C 3.808537 3.945901 5.389315 4.668106 2.869381 12 H 2.157085 5.550222 4.305961 4.978103 4.661977 13 H 1.088539 5.902962 2.487092 4.305278 5.377520 14 H 4.071854 5.012313 5.923203 5.561084 3.955363 15 S 5.274007 2.418268 6.018674 4.290996 1.842906 16 O 6.442372 3.081899 7.187337 5.285505 2.607764 17 O 4.659465 3.648062 5.968454 4.870052 2.731836 18 H 4.446856 4.075077 5.924816 5.020184 2.975780 19 H 4.778564 1.754773 5.203490 3.309360 1.111816 11 12 13 14 15 11 C 0.000000 12 H 2.744933 0.000000 13 H 4.684781 2.483520 0.000000 14 H 1.108700 2.453202 4.761497 0.000000 15 S 2.700190 5.062132 6.315698 3.575730 0.000000 16 O 3.430569 6.072090 7.494804 4.274344 1.463671 17 O 1.432608 3.840601 5.585676 1.996149 1.682134 18 H 1.106718 3.424534 5.326942 1.803698 2.973329 19 H 3.091994 5.010721 5.843618 4.193865 2.442606 16 17 18 19 16 O 0.000000 17 O 2.576492 0.000000 18 H 3.243661 2.084906 0.000000 19 H 2.618262 3.217578 2.785065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163553 0.6910593 0.5688021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635868551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788314002877E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 0.000021303 0.000027198 0.000077459 2 6 0.000056289 0.000018561 -0.000064586 3 6 0.000000927 -0.000018742 -0.000104975 4 6 0.000011393 -0.000012243 -0.000048098 5 6 -0.000018162 -0.000009566 0.000095483 6 6 0.000022476 0.000023286 0.000158327 7 1 0.000004655 0.000038785 -0.000023419 8 1 -0.000000058 0.000004591 0.000010718 9 1 0.000008086 0.000006721 -0.000011020 10 6 -0.000018539 -0.000093560 -0.000172258 11 6 -0.000019938 -0.000025158 -0.000117114 12 1 -0.000005430 -0.000005281 0.000013387 13 1 -0.000013960 -0.000003081 0.000025586 14 1 -0.000001696 -0.000004036 -0.000012068 15 16 -0.000303755 0.000007840 0.000177634 16 8 0.000246818 0.000158494 0.000246123 17 8 0.000002335 -0.000091077 -0.000181212 18 1 -0.000003946 0.000001175 -0.000013523 19 1 0.000011201 -0.000023906 -0.000056444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303755 RMS 0.000087603 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073174307 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99270 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998306 -1.055602 -0.162603 2 6 0 1.710278 -1.556178 0.035494 3 6 0 0.634655 -0.676645 0.240586 4 6 0 0.865744 0.713417 0.231452 5 6 0 2.160116 1.207474 0.029055 6 6 0 3.225808 0.325189 -0.161730 7 1 0 -0.834536 -2.266834 0.228133 8 1 0 3.829170 -1.742726 -0.317933 9 1 0 1.542084 -2.631414 0.036641 10 6 0 -0.731119 -1.197508 0.489173 11 6 0 -0.305218 1.642297 0.384494 12 1 0 2.337042 2.282402 0.016864 13 1 0 4.231869 0.711636 -0.314679 14 1 0 -0.080566 2.686623 0.087618 15 16 0 -2.015452 -0.270203 -0.452243 16 8 0 -3.156363 -0.242082 0.464578 17 8 0 -1.324576 1.259991 -0.546781 18 1 0 -0.717805 1.640342 1.411464 19 1 0 -0.972747 -1.148125 1.573496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427554 1.404496 0.000000 4 C 2.798666 2.429547 1.409169 0.000000 5 C 2.420911 2.800030 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807064 2.423884 1.396612 7 H 4.038618 2.649192 2.165035 3.431160 4.591120 8 H 1.089312 2.156250 3.413708 3.887976 3.407319 9 H 2.154870 1.088312 2.164750 3.418081 3.888326 10 C 3.788609 2.508962 1.482710 2.503602 3.788784 11 C 4.300145 3.796613 2.506305 1.502463 2.528494 12 H 3.407602 3.889457 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895587 3.410141 2.157817 14 H 4.852454 4.605562 3.441876 2.193110 2.685510 15 S 5.083160 3.971484 2.769164 3.120294 4.455395 16 O 6.239802 5.059166 3.822412 4.140612 5.527733 17 O 4.919032 4.180932 2.865151 2.387863 3.532339 18 H 4.853378 4.243421 2.927205 2.181570 3.221933 19 H 4.334958 3.119388 2.140719 2.940488 4.212953 6 7 8 9 10 6 C 0.000000 7 H 4.832905 0.000000 8 H 2.159796 4.724726 0.000000 9 H 3.408193 2.412035 2.479164 0.000000 10 C 4.289469 1.105574 4.663145 2.725495 0.000000 11 C 3.808055 3.947902 5.389337 4.668847 2.873472 12 H 2.156961 5.549693 4.305832 4.977744 4.663310 13 H 1.088528 5.902066 2.487181 4.305154 5.377942 14 H 4.070707 5.012479 5.921963 5.560316 3.958653 15 S 5.282963 2.417438 6.028762 4.297719 1.842734 16 O 6.437869 3.089726 7.187623 5.288425 2.606771 17 O 4.661342 3.644053 5.969068 4.868383 2.732159 18 H 4.444845 4.084106 5.925449 5.024454 2.983989 19 H 4.775932 1.755167 5.195138 3.299461 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743433 0.000000 13 H 4.684030 2.483465 0.000000 14 H 1.108702 2.452189 4.760202 0.000000 15 S 2.698645 5.067549 6.325500 3.574640 0.000000 16 O 3.418526 6.062257 7.490180 4.263793 1.463909 17 O 1.432662 3.843236 5.588260 1.996322 1.681589 18 H 1.106751 3.418953 5.323659 1.803703 2.967739 19 H 3.105765 5.014611 5.840543 4.208219 2.441638 16 17 18 19 16 O 0.000000 17 O 2.575755 0.000000 18 H 3.222837 2.085081 0.000000 19 H 2.611281 3.227752 2.804782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186722 0.6905448 0.5684746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667859775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788715150958E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012337 0.000021656 0.000066603 2 6 0.000050111 0.000018036 -0.000052298 3 6 -0.000000029 -0.000016087 -0.000086480 4 6 0.000013318 -0.000009144 -0.000041859 5 6 -0.000019473 -0.000011247 0.000078201 6 6 0.000015249 0.000018117 0.000131598 7 1 0.000004158 0.000042030 -0.000017950 8 1 -0.000001293 0.000003962 0.000009311 9 1 0.000007360 0.000006521 -0.000008977 10 6 -0.000020403 -0.000081019 -0.000142913 11 6 -0.000015391 -0.000020879 -0.000098410 12 1 -0.000005340 -0.000005306 0.000010959 13 1 -0.000014722 -0.000003749 0.000021579 14 1 -0.000001426 -0.000003792 -0.000010284 15 16 -0.000260304 0.000007477 0.000170793 16 8 0.000231524 0.000128625 0.000185317 17 8 -0.000003757 -0.000076273 -0.000146756 18 1 -0.000002889 0.000001229 -0.000011588 19 1 0.000010970 -0.000020160 -0.000056847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260304 RMS 0.000074783 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089717590 at pt 380 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26200 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001352 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 2.766154 -1.139436 -0.433810 2 6 0 1.614412 -1.555116 0.141405 3 6 0 0.632202 -0.606821 0.667616 4 6 0 0.934172 0.819608 0.535440 5 6 0 2.180642 1.199046 -0.125718 6 6 0 3.058460 0.273571 -0.575745 7 1 0 -0.833896 -2.098141 1.157496 8 1 0 3.505861 -1.847628 -0.807484 9 1 0 1.385308 -2.614288 0.252494 10 6 0 -0.573103 -1.047796 1.138189 11 6 0 0.020915 1.772012 0.885167 12 1 0 2.377761 2.266649 -0.230585 13 1 0 3.995270 0.553312 -1.052528 14 1 0 0.134514 2.813345 0.608524 15 16 0 -1.942757 -0.165458 -0.591817 16 8 0 -3.208491 -0.653018 -0.150188 17 8 0 -1.424324 1.184710 -0.548209 18 1 0 -0.821005 1.595332 1.544456 19 1 0 -1.201448 -0.465298 1.803869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352838 0.000000 3 C 2.459791 1.463182 0.000000 4 C 2.851922 2.501461 1.464020 0.000000 5 C 2.430276 2.824426 2.507629 1.461093 0.000000 6 C 1.449889 2.437965 2.864920 2.458758 1.352624 7 H 4.051139 2.705832 2.147897 3.467892 4.648174 8 H 1.090107 2.136242 3.460266 3.940962 3.391642 9 H 2.133762 1.089346 2.183900 3.474943 3.913709 10 C 3.691912 2.456863 1.366989 2.474345 3.772118 11 C 4.213380 3.763270 2.465734 1.365071 2.452468 12 H 3.434176 3.914967 3.480025 2.182813 1.090701 13 H 2.181498 3.396973 3.951586 3.458739 2.137481 14 H 4.861735 4.635919 3.456691 2.149367 2.707713 15 S 4.811179 3.888729 2.900238 3.243113 4.368242 16 O 6.001119 4.915201 3.927067 4.449761 5.698553 17 O 4.793209 4.149233 2.986153 2.621087 3.629668 18 H 4.925465 4.221982 2.780311 2.168065 3.457804 19 H 4.604729 3.446818 2.161798 2.796564 4.234605 6 7 8 9 10 6 C 0.000000 7 H 4.876431 0.000000 8 H 2.180220 4.770471 0.000000 9 H 3.438772 2.451591 2.491599 0.000000 10 C 4.227509 1.082409 4.589479 2.659648 0.000000 11 C 3.688667 3.972776 5.302048 4.636968 2.892784 12 H 2.134209 5.594006 4.304962 5.004186 4.643995 13 H 1.087745 5.935929 2.462536 4.306817 5.313456 14 H 4.049988 5.036058 5.924164 5.581258 3.961019 15 S 5.020475 2.832831 5.706456 4.217303 2.376424 16 O 6.349358 3.071990 6.851398 5.011160 2.959904 17 O 4.574526 3.746351 5.793878 4.792447 2.924483 18 H 4.614385 3.713710 6.008940 4.925229 2.685634 19 H 4.935109 1.794176 5.557765 3.703542 1.085012 11 12 13 14 15 11 C 0.000000 12 H 2.654108 0.000000 13 H 4.586435 2.495486 0.000000 14 H 1.083425 2.456651 4.772031 0.000000 15 S 3.129103 4.971168 5.999087 3.824806 0.000000 16 O 4.169149 6.303740 7.359594 4.875141 1.426476 17 O 2.118540 3.965770 5.479507 2.533863 1.446937 18 H 1.083839 3.719347 5.570156 1.809017 2.987033 19 H 2.709934 4.940979 6.016847 3.736729 2.525620 16 17 18 19 16 O 0.000000 17 O 2.592087 0.000000 18 H 3.691474 2.216269 0.000000 19 H 2.807455 2.881749 2.111452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972429 0.6881244 0.5904825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9563725856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008548 0.007181 0.006260 Rot= 0.999979 0.005728 -0.002457 0.001785 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387417094061E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-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 0.000072244 0.000002883 -0.000120918 2 6 -0.000046913 -0.000057172 -0.000024560 3 6 0.000350992 0.000059387 0.000142797 4 6 0.000474108 -0.000051566 0.000214725 5 6 0.000129782 0.000079372 0.000055125 6 6 0.000088545 -0.000122118 -0.000125207 7 1 0.000079805 -0.000023291 0.000145481 8 1 -0.000001472 -0.000001180 -0.000015365 9 1 0.000000442 -0.000006894 -0.000016254 10 6 0.000598898 -0.000316962 0.001387586 11 6 0.000943932 0.000619820 0.001413349 12 1 0.000022561 0.000002438 -0.000011722 13 1 -0.000001154 -0.000012115 -0.000024838 14 1 0.000208229 0.000049988 0.000266634 15 16 -0.001722476 0.000021545 -0.001538588 16 8 -0.000154779 -0.000416370 -0.000122179 17 8 -0.001278353 0.000147110 -0.001515341 18 1 0.000161815 0.000088333 -0.000075950 19 1 0.000073792 -0.000063210 -0.000034776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722476 RMS 0.000527570 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 = 0.000002160 at pt 32 Maximum DWI gradient std dev = 0.060570585 at pt 21 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.26924 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765992 -1.140543 -0.434880 2 6 0 1.615237 -1.555836 0.140315 3 6 0 0.632934 -0.607618 0.670659 4 6 0 0.936419 0.822212 0.538935 5 6 0 2.183719 1.199332 -0.125805 6 6 0 3.059077 0.273629 -0.576980 7 1 0 -0.824915 -2.100828 1.173765 8 1 0 3.505644 -1.848144 -0.809634 9 1 0 1.385274 -2.614968 0.250679 10 6 0 -0.562883 -1.051011 1.152890 11 6 0 0.036229 1.777182 0.900472 12 1 0 2.380974 2.266896 -0.231290 13 1 0 3.995396 0.551838 -1.055778 14 1 0 0.157177 2.820673 0.636310 15 16 0 -1.949536 -0.163925 -0.598328 16 8 0 -3.209921 -0.656747 -0.151264 17 8 0 -1.436274 1.183172 -0.560860 18 1 0 -0.819895 1.598478 1.539791 19 1 0 -1.201254 -0.462854 1.803165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351871 0.000000 3 C 2.460927 1.464684 0.000000 4 C 2.854481 2.504956 1.467607 0.000000 5 C 2.430963 2.825764 2.510848 1.462824 0.000000 6 C 1.451197 2.438468 2.866944 2.460058 1.351568 7 H 4.050246 2.705434 2.146652 3.471235 4.651002 8 H 1.090058 2.135764 3.461595 3.943394 3.391492 9 H 2.133144 1.089415 2.184456 3.478329 3.915116 10 C 3.689233 2.454457 1.363496 2.476654 3.773980 11 C 4.212824 3.765649 2.469037 1.361256 2.449259 12 H 3.435160 3.916340 3.483100 2.183367 1.090747 13 H 2.181995 3.396775 3.953615 3.460282 2.136884 14 H 4.862571 4.639588 3.461315 2.147218 2.704892 15 S 4.818371 3.897514 2.911416 3.254930 4.377847 16 O 6.002169 4.916861 3.930077 4.455988 5.704124 17 O 4.803599 4.159991 3.000865 2.639984 3.646078 18 H 4.925459 4.223517 2.780821 2.165396 3.457633 19 H 4.605122 3.448521 2.160503 2.796305 4.235780 6 7 8 9 10 6 C 0.000000 7 H 4.877350 0.000000 8 H 2.180704 4.769849 0.000000 9 H 3.439568 2.449767 2.491637 0.000000 10 C 4.226785 1.082226 4.586920 2.656174 0.000000 11 C 3.685261 3.981862 5.301348 4.640381 2.901952 12 H 2.133644 5.597223 4.304987 5.005627 4.646585 13 H 1.087815 5.936572 2.461779 4.306765 5.312744 14 H 4.047287 5.047230 5.924596 5.585975 3.971810 15 S 5.027734 2.855991 5.713164 4.224853 2.403434 16 O 6.351942 3.086961 6.852131 5.011188 2.977091 17 O 4.586470 3.763953 5.802872 4.800583 2.948105 18 H 4.613282 3.717374 6.009101 4.927241 2.689896 19 H 4.935374 1.794641 5.558835 3.705663 1.084576 11 12 13 14 15 11 C 0.000000 12 H 2.649251 0.000000 13 H 4.582945 2.495509 0.000000 14 H 1.083182 2.450443 4.768931 0.000000 15 S 3.155561 4.979650 6.005313 3.856215 0.000000 16 O 4.191378 6.309690 7.361753 4.904087 1.425240 17 O 2.157917 3.981765 5.490589 2.579479 1.442051 18 H 1.083334 3.718746 5.569512 1.806850 2.992275 19 H 2.713665 4.941952 6.017335 3.740111 2.533072 16 17 18 19 16 O 0.000000 17 O 2.588222 0.000000 18 H 3.695664 2.228259 0.000000 19 H 2.809293 2.890198 2.112792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828191 0.6852342 0.5889331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5745511563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000379 0.000093 0.000331 Rot= 1.000000 -0.000051 -0.000035 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423253599428E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000043145 -0.000073591 -0.000187922 2 6 0.000020676 -0.000079608 -0.000085354 3 6 0.000355692 0.000028878 0.000336483 4 6 0.000538924 0.000119804 0.000424243 5 6 0.000334120 0.000067373 0.000063805 6 6 0.000120096 -0.000101803 -0.000189858 7 1 0.000125533 -0.000038144 0.000225096 8 1 -0.000004361 -0.000005226 -0.000028166 9 1 -0.000000804 -0.000007712 -0.000023186 10 6 0.001160558 -0.000416042 0.002062112 11 6 0.001751978 0.000807045 0.002091308 12 1 0.000038866 0.000001807 -0.000009356 13 1 -0.000001163 -0.000018636 -0.000039254 14 1 0.000286836 0.000047794 0.000370989 15 16 -0.002649585 0.000329885 -0.002444661 16 8 -0.000261600 -0.000719213 -0.000193839 17 8 -0.002057642 -0.000002225 -0.002308019 18 1 0.000132179 0.000088391 -0.000062910 19 1 0.000066554 -0.000028778 -0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649585 RMS 0.000821304 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 = 0.000002063 at pt 14 Maximum DWI gradient std dev = 0.038347419 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.53844 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765872 -1.141602 -0.436183 2 6 0 1.616034 -1.556413 0.139338 3 6 0 0.634123 -0.608131 0.673794 4 6 0 0.939121 0.824540 0.542564 5 6 0 2.186965 1.199525 -0.125573 6 6 0 3.059821 0.273481 -0.578323 7 1 0 -0.815051 -2.103273 1.191464 8 1 0 3.505152 -1.848802 -0.812289 9 1 0 1.385097 -2.615486 0.248803 10 6 0 -0.552784 -1.053740 1.167740 11 6 0 0.050953 1.782018 0.915493 12 1 0 2.384504 2.267014 -0.231654 13 1 0 3.995488 0.550295 -1.059340 14 1 0 0.180213 2.827570 0.664646 15 16 0 -1.956682 -0.162441 -0.605098 16 8 0 -3.211491 -0.660941 -0.152333 17 8 0 -1.447956 1.182170 -0.573428 18 1 0 -0.817612 1.601994 1.536716 19 1 0 -1.199860 -0.460580 1.804043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351081 0.000000 3 C 2.461908 1.465957 0.000000 4 C 2.856691 2.507936 1.470643 0.000000 5 C 2.431562 2.826895 2.513548 1.464286 0.000000 6 C 1.452264 2.438867 2.868631 2.461183 1.350710 7 H 4.049328 2.704848 2.145586 3.474231 4.653511 8 H 1.090010 2.135381 3.462732 3.945491 3.391385 9 H 2.132623 1.089472 2.184961 3.481231 3.916307 10 C 3.686972 2.452358 1.360625 2.478823 3.775723 11 C 4.212525 3.767893 2.472108 1.358191 2.446561 12 H 3.435977 3.917496 3.485703 2.183867 1.090783 13 H 2.182383 3.396594 3.955309 3.461601 2.136394 14 H 4.863310 4.642934 3.465568 2.145455 2.702226 15 S 4.825951 3.906615 2.923436 3.267558 4.388018 16 O 6.003372 4.918530 3.933704 4.462860 5.710112 17 O 4.814052 4.170840 3.015923 2.659225 3.662448 18 H 4.925547 4.225025 2.781514 2.163073 3.457263 19 H 4.605370 3.449833 2.159336 2.796087 4.236738 6 7 8 9 10 6 C 0.000000 7 H 4.878088 0.000000 8 H 2.181088 4.769060 0.000000 9 H 3.440200 2.447779 2.491657 0.000000 10 C 4.226247 1.082065 4.584700 2.653088 0.000000 11 C 3.682452 3.990189 5.300903 4.643539 2.910267 12 H 2.133168 5.600163 4.304989 5.006841 4.649019 13 H 1.087876 5.937072 2.461123 4.306686 5.312211 14 H 4.044809 5.057796 5.924948 5.590307 3.981829 15 S 5.035479 2.880587 5.719997 4.232500 2.430699 16 O 6.354839 3.103069 6.852726 5.010965 2.994263 17 O 4.598456 3.782796 5.811809 4.808788 2.971917 18 H 4.612247 3.721318 6.009335 4.929278 2.694291 19 H 4.935524 1.794929 5.559630 3.707343 1.084172 11 12 13 14 15 11 C 0.000000 12 H 2.645114 0.000000 13 H 4.580007 2.495487 0.000000 14 H 1.082964 2.444683 4.765966 0.000000 15 S 3.181779 4.988749 6.011876 3.888283 0.000000 16 O 4.213294 6.316200 7.364123 4.933643 1.424095 17 O 2.196232 3.997681 5.501496 2.625092 1.437979 18 H 1.082928 3.717920 5.568798 1.805048 2.999681 19 H 2.717223 4.942823 6.017680 3.743630 2.542760 16 17 18 19 16 O 0.000000 17 O 2.585428 0.000000 18 H 3.701949 2.241940 0.000000 19 H 2.813221 2.900439 2.114661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683967 0.6822327 0.5873339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1844399441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000415 0.000092 0.000382 Rot= 1.000000 -0.000053 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471006127879E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.94D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030037 -0.000113076 -0.000254677 2 6 0.000057587 -0.000074682 -0.000107666 3 6 0.000396243 0.000035287 0.000456136 4 6 0.000628781 0.000192872 0.000557874 5 6 0.000473335 0.000047965 0.000110292 6 6 0.000154542 -0.000114137 -0.000239325 7 1 0.000152047 -0.000034539 0.000272803 8 1 -0.000009222 -0.000008984 -0.000040697 9 1 -0.000003265 -0.000006111 -0.000027268 10 6 0.001455899 -0.000389592 0.002441942 11 6 0.002120171 0.000857715 0.002424217 12 1 0.000051579 0.000000163 -0.000003786 13 1 -0.000001333 -0.000022931 -0.000050667 14 1 0.000329858 0.000044176 0.000428132 15 16 -0.003260420 0.000464916 -0.002988189 16 8 -0.000340582 -0.000966418 -0.000238977 17 8 -0.002436204 0.000010544 -0.002721436 18 1 0.000128812 0.000088935 -0.000041554 19 1 0.000072136 -0.000012103 0.000022847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260420 RMS 0.000987123 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 = 0.000001373 at pt 14 Maximum DWI gradient std dev = 0.021675649 at pt 25 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765759 -1.142643 -0.437758 2 6 0 1.616805 -1.556847 0.138462 3 6 0 0.635746 -0.608360 0.677064 4 6 0 0.942304 0.826645 0.546374 5 6 0 2.190459 1.199618 -0.124986 6 6 0 3.060710 0.273133 -0.579783 7 1 0 -0.804675 -2.105219 1.210193 8 1 0 3.504326 -1.849629 -0.815529 9 1 0 1.384754 -2.615831 0.246899 10 6 0 -0.542819 -1.055831 1.182657 11 6 0 0.065131 1.786467 0.930220 12 1 0 2.388471 2.267000 -0.231545 13 1 0 3.995576 0.548652 -1.063218 14 1 0 0.203248 2.833908 0.693137 15 16 0 -1.964181 -0.160989 -0.612067 16 8 0 -3.213178 -0.665672 -0.153448 17 8 0 -1.459435 1.181641 -0.585904 18 1 0 -0.814211 1.605659 1.535223 19 1 0 -1.197407 -0.458200 1.806286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350440 0.000000 3 C 2.462771 1.467036 0.000000 4 C 2.858601 2.510453 1.473192 0.000000 5 C 2.432074 2.827823 2.515790 1.465512 0.000000 6 C 1.453131 2.439172 2.870042 2.462163 1.350020 7 H 4.048493 2.704235 2.144674 3.476840 4.655693 8 H 1.089964 2.135077 3.463716 3.947300 3.391313 9 H 2.132185 1.089520 2.185405 3.483689 3.917284 10 C 3.685101 2.450579 1.358261 2.480759 3.777273 11 C 4.212415 3.769923 2.474851 1.355739 2.444354 12 H 3.436647 3.918441 3.487880 2.184303 1.090811 13 H 2.182688 3.396426 3.956729 3.462735 2.135997 14 H 4.863984 4.645916 3.469369 2.144026 2.699858 15 S 4.833877 3.916015 2.936260 3.281016 4.398811 16 O 6.004667 4.920177 3.937925 4.470435 5.716591 17 O 4.824573 4.181779 3.031332 2.678885 3.678926 18 H 4.925648 4.226372 2.782210 2.161025 3.456762 19 H 4.605527 3.450862 2.158273 2.795812 4.237429 6 7 8 9 10 6 C 0.000000 7 H 4.878706 0.000000 8 H 2.181396 4.768267 0.000000 9 H 3.440689 2.445867 2.491667 0.000000 10 C 4.225845 1.081915 4.582821 2.650431 0.000000 11 C 3.680188 3.997520 5.300650 4.646350 2.917531 12 H 2.132764 5.602775 4.304975 5.007834 4.651197 13 H 1.087931 5.937494 2.460574 4.306593 5.311812 14 H 4.042646 5.067369 5.925260 5.594170 3.990779 15 S 5.043713 2.906048 5.726908 4.240217 2.458057 16 O 6.358050 3.119727 6.853100 5.010428 3.011348 17 O 4.610546 3.802383 5.820674 4.817029 2.995709 18 H 4.611278 3.725098 6.009560 4.931147 2.698423 19 H 4.935558 1.795059 5.560241 3.708722 1.083772 11 12 13 14 15 11 C 0.000000 12 H 2.641688 0.000000 13 H 4.577595 2.495434 0.000000 14 H 1.082782 2.439594 4.763289 0.000000 15 S 3.207701 4.998551 6.018790 3.920551 0.000000 16 O 4.234930 6.323380 7.366709 4.963439 1.423035 17 O 2.233551 4.013721 5.512318 2.670290 1.434611 18 H 1.082572 3.716989 5.568052 1.803586 3.009042 19 H 2.720298 4.943479 6.017879 3.746853 2.554351 16 17 18 19 16 O 0.000000 17 O 2.583640 0.000000 18 H 3.710202 2.257274 0.000000 19 H 2.819031 2.912097 2.116561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540853 0.6791245 0.5856890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7887819073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524633521655E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.66D-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 0.000015978 -0.000135153 -0.000314589 2 6 0.000076858 -0.000056668 -0.000108767 3 6 0.000441705 0.000058250 0.000535114 4 6 0.000704782 0.000221946 0.000643516 5 6 0.000572531 0.000025144 0.000167450 6 6 0.000182850 -0.000132873 -0.000271578 7 1 0.000165569 -0.000025569 0.000297677 8 1 -0.000015080 -0.000012213 -0.000051975 9 1 -0.000006019 -0.000003531 -0.000028620 10 6 0.001584306 -0.000298738 0.002593045 11 6 0.002244194 0.000824356 0.002523722 12 1 0.000061679 -0.000001791 0.000004263 13 1 -0.000001267 -0.000025722 -0.000057922 14 1 0.000341596 0.000033571 0.000445500 15 16 -0.003612396 0.000537751 -0.003263762 16 8 -0.000384354 -0.001151612 -0.000268179 17 8 -0.002580091 0.000055621 -0.002876022 18 1 0.000127786 0.000085548 -0.000014846 19 1 0.000079373 0.000001682 0.000045975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612396 RMS 0.001063081 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 = 0.000000923 at pt 33 Maximum DWI gradient std dev = 0.015021813 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765612 -1.143685 -0.439626 2 6 0 1.617556 -1.557146 0.137691 3 6 0 0.637779 -0.608326 0.680519 4 6 0 0.945959 0.828575 0.550393 5 6 0 2.194241 1.199617 -0.124041 6 6 0 3.061740 0.272601 -0.581352 7 1 0 -0.794001 -2.106574 1.229624 8 1 0 3.503124 -1.850627 -0.819403 9 1 0 1.384249 -2.616009 0.245014 10 6 0 -0.532984 -1.057250 1.197556 11 6 0 0.078822 1.790514 0.944632 12 1 0 2.392934 2.266865 -0.230876 13 1 0 3.995687 0.546893 -1.067360 14 1 0 0.225907 2.839590 0.721304 15 16 0 -1.972011 -0.159537 -0.619196 16 8 0 -3.214939 -0.670933 -0.154625 17 8 0 -1.470775 1.181482 -0.598260 18 1 0 -0.809801 1.609318 1.535233 19 1 0 -1.194021 -0.455560 1.809702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349917 0.000000 3 C 2.463535 1.467953 0.000000 4 C 2.860259 2.512574 1.475328 0.000000 5 C 2.432513 2.828570 2.517647 1.466540 0.000000 6 C 1.453838 2.439399 2.871226 2.463023 1.349462 7 H 4.047764 2.703663 2.143888 3.479067 4.657563 8 H 1.089919 2.134837 3.464575 3.948868 3.391267 9 H 2.131815 1.089560 2.185789 3.485759 3.918072 10 C 3.683554 2.449088 1.356299 2.482424 3.778601 11 C 4.212426 3.771695 2.477221 1.353765 2.442584 12 H 3.437196 3.919198 3.489690 2.184674 1.090831 13 H 2.182931 3.396268 3.957924 3.463713 2.135675 14 H 4.864600 4.648503 3.472669 2.142865 2.697862 15 S 4.842093 3.925707 2.949860 3.295277 4.410230 16 O 6.005973 4.921771 3.942692 4.478688 5.723558 17 O 4.835136 4.192791 3.047079 2.698991 3.695612 18 H 4.925715 4.227491 2.782799 2.159204 3.456199 19 H 4.605614 3.451678 2.157286 2.795420 4.237840 6 7 8 9 10 6 C 0.000000 7 H 4.879226 0.000000 8 H 2.181648 4.767526 0.000000 9 H 3.441065 2.444126 2.491671 0.000000 10 C 4.225525 1.081775 4.581238 2.648178 0.000000 11 C 3.678381 4.003790 5.300526 4.648769 2.923703 12 H 2.132422 5.605050 4.304954 5.008631 4.653081 13 H 1.087978 5.937856 2.460123 4.306494 5.311495 14 H 4.040829 5.075740 5.925544 5.597515 3.998512 15 S 5.052408 2.932029 5.733845 4.248011 2.485412 16 O 6.361530 3.136583 6.853174 5.009548 3.028286 17 O 4.622775 3.822368 5.829431 4.825268 3.019326 18 H 4.610377 3.728471 6.009730 4.932739 2.702081 19 H 4.935470 1.795091 5.560718 3.709888 1.083385 11 12 13 14 15 11 C 0.000000 12 H 2.638910 0.000000 13 H 4.575646 2.495361 0.000000 14 H 1.082621 2.435297 4.760989 0.000000 15 S 3.233292 5.009089 6.026053 3.952536 0.000000 16 O 4.256284 6.331250 7.369486 4.993039 1.422049 17 O 2.269953 4.030047 5.523130 2.714645 1.431785 18 H 1.082263 3.716050 5.567311 1.802426 3.020123 19 H 2.722742 4.943866 6.017929 3.749509 2.567575 16 17 18 19 16 O 0.000000 17 O 2.582705 0.000000 18 H 3.720195 2.274142 0.000000 19 H 2.826495 2.924855 2.118178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399676 0.6759224 0.5840056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3904692890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580182556087E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001486 -0.000146937 -0.000365876 2 6 0.000085139 -0.000035127 -0.000097579 3 6 0.000483193 0.000085658 0.000587689 4 6 0.000763541 0.000227117 0.000695204 5 6 0.000642405 0.000003812 0.000224032 6 6 0.000204018 -0.000151036 -0.000289126 7 1 0.000168300 -0.000014074 0.000303960 8 1 -0.000021283 -0.000014711 -0.000061723 9 1 -0.000008560 -0.000000792 -0.000027887 10 6 0.001604910 -0.000181116 0.002590605 11 6 0.002223208 0.000747305 0.002478259 12 1 0.000069749 -0.000003612 0.000013438 13 1 -0.000000831 -0.000027496 -0.000061512 14 1 0.000331721 0.000021878 0.000434251 15 16 -0.003773039 0.000573018 -0.003348608 16 8 -0.000397752 -0.001279413 -0.000287510 17 8 -0.002585396 0.000103128 -0.002863681 18 1 0.000126771 0.000078796 0.000011480 19 1 0.000085391 0.000013602 0.000064585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773039 RMS 0.001079886 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 = 0.000000607 at pt 67 Maximum DWI gradient std dev = 0.011730318 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34620 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765391 -1.144741 -0.441804 2 6 0 1.618288 -1.557326 0.137028 3 6 0 0.640207 -0.608049 0.684206 4 6 0 0.950084 0.830372 0.554647 5 6 0 2.198343 1.199530 -0.122736 6 6 0 3.062908 0.271901 -0.583018 7 1 0 -0.783234 -2.107275 1.249434 8 1 0 3.501503 -1.851794 -0.823962 9 1 0 1.383585 -2.616032 0.243191 10 6 0 -0.523284 -1.057988 1.212356 11 6 0 0.092079 1.794171 0.958706 12 1 0 2.397954 2.266621 -0.229583 13 1 0 3.995850 0.545003 -1.071711 14 1 0 0.247894 2.844592 0.748731 15 16 0 -1.980145 -0.158066 -0.626451 16 8 0 -3.216737 -0.676712 -0.155880 17 8 0 -1.482043 1.181619 -0.610470 18 1 0 -0.804477 1.612854 1.536659 19 1 0 -1.189817 -0.452552 1.814115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349488 0.000000 3 C 2.464213 1.468731 0.000000 4 C 2.861700 2.514359 1.477113 0.000000 5 C 2.432890 2.829168 2.519184 1.467405 0.000000 6 C 1.454419 2.439562 2.872220 2.463777 1.349010 7 H 4.047159 2.703183 2.143209 3.480932 4.659143 8 H 1.089876 2.134646 3.465327 3.950230 3.391242 9 H 2.131502 1.089594 2.186115 3.487495 3.918704 10 C 3.682275 2.447856 1.354658 2.483807 3.779697 11 C 4.212508 3.773194 2.479204 1.352163 2.441201 12 H 3.437651 3.919802 3.491191 2.184984 1.090846 13 H 2.183128 3.396121 3.958928 3.464559 2.135413 14 H 4.865177 4.650703 3.475458 2.141920 2.696282 15 S 4.850539 3.935676 2.964212 3.310323 4.422279 16 O 6.007217 4.923286 3.947971 4.487599 5.731010 17 O 4.845730 4.203882 3.063176 2.719580 3.712606 18 H 4.925708 4.228332 2.783199 2.157570 3.455627 19 H 4.605645 3.452332 2.156353 2.794875 4.237970 6 7 8 9 10 6 C 0.000000 7 H 4.879669 0.000000 8 H 2.181858 4.766887 0.000000 9 H 3.441352 2.442634 2.491676 0.000000 10 C 4.225251 1.081643 4.579916 2.646305 0.000000 11 C 3.676961 4.008987 5.300485 4.650789 2.928791 12 H 2.132132 5.606997 4.304934 5.009267 4.654658 13 H 1.088019 5.938176 2.459755 4.306395 5.311225 14 H 4.039381 5.082806 5.925823 5.600337 4.004971 15 S 5.061535 2.958201 5.740748 4.255884 2.512671 16 O 6.365238 3.153308 6.852875 5.008311 3.045018 17 O 4.635183 3.842448 5.838057 4.833499 3.042656 18 H 4.609539 3.731261 6.009807 4.933979 2.705114 19 H 4.935255 1.795072 5.561098 3.710909 1.083020 11 12 13 14 15 11 C 0.000000 12 H 2.636721 0.000000 13 H 4.574105 2.495280 0.000000 14 H 1.082475 2.431852 4.759127 0.000000 15 S 3.258536 5.020394 6.033662 3.983872 0.000000 16 O 4.277362 6.339826 7.372432 5.022108 1.421123 17 O 2.305513 4.046811 5.534016 2.757823 1.429376 18 H 1.081997 3.715183 5.566600 1.801526 3.032721 19 H 2.724472 4.943956 6.017827 3.751429 2.582189 16 17 18 19 16 O 0.000000 17 O 2.582481 0.000000 18 H 3.731729 2.292427 0.000000 19 H 2.835407 2.938456 2.119285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260966 0.6726385 0.5822878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9915633107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635147838125E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 -0.000022143 -0.000152460 -0.000407330 2 6 0.000086896 -0.000015077 -0.000079814 3 6 0.000516482 0.000111039 0.000621858 4 6 0.000804502 0.000220333 0.000722667 5 6 0.000689933 -0.000014037 0.000274061 6 6 0.000218005 -0.000165481 -0.000294646 7 1 0.000162906 -0.000002254 0.000296272 8 1 -0.000027382 -0.000016399 -0.000069763 9 1 -0.000010646 0.000001676 -0.000025727 10 6 0.001557945 -0.000060998 0.002489301 11 6 0.002121349 0.000653533 0.002346828 12 1 0.000076065 -0.000005156 0.000022609 13 1 -0.000000089 -0.000028543 -0.000062179 14 1 0.000308746 0.000012025 0.000404491 15 16 -0.003794380 0.000582598 -0.003302825 16 8 -0.000388227 -0.001356745 -0.000300024 17 8 -0.002513575 0.000142170 -0.002748021 18 1 0.000124506 0.000070031 0.000034438 19 1 0.000089110 0.000023745 0.000077807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794380 RMS 0.001058856 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= -0.0000065745 Current lowest Hessian eigenvalue = 0.0000446437 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.009874408 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61546 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765063 -1.145825 -0.444305 2 6 0 1.619005 -1.557402 0.136483 3 6 0 0.643020 -0.607551 0.688161 4 6 0 0.954674 0.832069 0.559153 5 6 0 2.202791 1.199368 -0.121072 6 6 0 3.064209 0.271045 -0.584766 7 1 0 -0.772561 -2.107295 1.269312 8 1 0 3.499425 -1.853124 -0.829246 9 1 0 1.382771 -2.615914 0.241467 10 6 0 -0.513730 -1.058058 1.226981 11 6 0 0.104953 1.797468 0.972415 12 1 0 2.403575 2.266278 -0.227616 13 1 0 3.996087 0.542967 -1.076220 14 1 0 0.269012 2.848945 0.775085 15 16 0 -1.988552 -0.156571 -0.633799 16 8 0 -3.218539 -0.682988 -0.157225 17 8 0 -1.493310 1.181999 -0.622506 18 1 0 -0.798324 1.616201 1.539392 19 1 0 -1.184898 -0.449117 1.819368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349133 0.000000 3 C 2.464809 1.469392 0.000000 4 C 2.862953 2.515861 1.478606 0.000000 5 C 2.433220 2.829651 2.520456 1.468131 0.000000 6 C 1.454901 2.439679 2.873052 2.464434 1.348643 7 H 4.046690 2.702827 2.142625 3.482460 4.660463 8 H 1.089834 2.134494 3.465981 3.951413 3.391236 9 H 2.131238 1.089622 2.186387 3.488950 3.919215 10 C 3.681221 2.446853 1.353276 2.484912 3.780570 11 C 4.212630 3.774425 2.480812 1.350854 2.440156 12 H 3.438034 3.920287 3.492434 2.185240 1.090854 13 H 2.183289 3.395985 3.959771 3.465287 2.135201 14 H 4.865734 4.652546 3.477757 2.141156 2.695125 15 S 4.859155 3.945899 2.979283 3.326127 4.434953 16 O 6.008338 4.924702 3.953733 4.497144 5.738936 17 O 4.856363 4.215078 3.079649 2.740693 3.730000 18 H 4.925604 4.228876 2.783369 2.156093 3.455081 19 H 4.605628 3.452864 2.155462 2.794163 4.237835 6 7 8 9 10 6 C 0.000000 7 H 4.880053 0.000000 8 H 2.182035 4.766384 0.000000 9 H 3.441573 2.441437 2.491686 0.000000 10 C 4.224996 1.081520 4.578822 2.644782 0.000000 11 C 3.675864 4.013148 5.300495 4.652423 2.932848 12 H 2.131889 5.608634 4.304918 5.009778 4.655935 13 H 1.088055 5.938469 2.459455 4.306303 5.310976 14 H 4.038302 5.088561 5.926120 5.602668 4.010183 15 S 5.071060 2.984257 5.747554 4.263833 2.539740 16 O 6.369136 3.169617 6.852143 5.006716 3.061486 17 O 4.647821 3.862371 5.846547 4.841738 3.065621 18 H 4.608759 3.733368 6.009768 4.934834 2.707445 19 H 4.934917 1.795032 5.561409 3.711833 1.082681 11 12 13 14 15 11 C 0.000000 12 H 2.635056 0.000000 13 H 4.572921 2.495201 0.000000 14 H 1.082339 2.429253 4.757726 0.000000 15 S 3.283436 5.032490 6.041605 4.014309 0.000000 16 O 4.298179 6.349117 7.375523 5.050422 1.420249 17 O 2.340303 4.064149 5.545060 2.799598 1.427292 18 H 1.081772 3.714441 5.565935 1.800841 3.046658 19 H 2.725470 4.943749 6.017580 3.752544 2.597974 16 17 18 19 16 O 0.000000 17 O 2.582843 0.000000 18 H 3.744625 2.311999 0.000000 19 H 2.845577 2.952695 2.119756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125043 0.6692849 0.5805379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5935011260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.688011504565E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 -0.000044382 -0.000153960 -0.000438248 2 6 0.000084927 0.000001464 -0.000059217 3 6 0.000539919 0.000131542 0.000641569 4 6 0.000828618 0.000208086 0.000732344 5 6 0.000719681 -0.000028084 0.000314926 6 6 0.000225462 -0.000175321 -0.000290809 7 1 0.000152038 0.000008371 0.000278979 8 1 -0.000033034 -0.000017283 -0.000075935 9 1 -0.000012202 0.000003710 -0.000022713 10 6 0.001470646 0.000047116 0.002328695 11 6 0.001979120 0.000560116 0.002168884 12 1 0.000080767 -0.000006437 0.000030983 13 1 0.000000804 -0.000029036 -0.000060707 14 1 0.000279416 0.000005272 0.000364633 15 16 -0.003716857 0.000572263 -0.003172062 16 8 -0.000363220 -0.001391493 -0.000307263 17 8 -0.002402853 0.000171011 -0.002572701 18 1 0.000120776 0.000060717 0.000052620 19 1 0.000090372 0.000031947 0.000086024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716857 RMS 0.001014631 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008535467 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88473 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764602 -1.146941 -0.447132 2 6 0 1.619707 -1.557391 0.136060 3 6 0 0.646204 -0.606850 0.692404 4 6 0 0.959722 0.833695 0.563923 5 6 0 2.207601 1.199141 -0.119052 6 6 0 3.065637 0.270043 -0.586582 7 1 0 -0.762138 -2.106639 1.288982 8 1 0 3.496864 -1.854608 -0.835273 9 1 0 1.381816 -2.615671 0.239875 10 6 0 -0.504341 -1.057494 1.241360 11 6 0 0.117494 1.800455 0.985734 12 1 0 2.409831 2.265845 -0.224952 13 1 0 3.996415 0.540773 -1.080841 14 1 0 0.289161 2.852720 0.800127 15 16 0 -1.997196 -0.155059 -0.641211 16 8 0 -3.220318 -0.689731 -0.158668 17 8 0 -1.504645 1.182583 -0.634342 18 1 0 -0.791429 1.619344 1.543298 19 1 0 -1.179363 -0.445236 1.825323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348839 0.000000 3 C 2.465330 1.469950 0.000000 4 C 2.864043 2.517128 1.479855 0.000000 5 C 2.433514 2.830047 2.521512 1.468743 0.000000 6 C 1.455305 2.439762 2.873743 2.465003 1.348345 7 H 4.046357 2.702607 2.142125 3.483687 4.661554 8 H 1.089795 2.134373 3.466549 3.952443 3.391246 9 H 2.131019 1.089645 2.186611 3.490171 3.919634 10 C 3.680353 2.446051 1.352105 2.485759 3.781236 11 C 4.212770 3.775410 2.482075 1.349777 2.439401 12 H 3.438363 3.920684 3.493465 2.185450 1.090858 13 H 2.183421 3.395862 3.960473 3.465912 2.135027 14 H 4.866287 4.654075 3.479613 2.140539 2.694369 15 S 4.867876 3.956345 2.995030 3.342656 4.448238 16 O 6.009286 4.926006 3.959947 4.507294 5.747321 17 O 4.867053 4.226411 3.096527 2.762367 3.747875 18 H 4.925394 4.229129 2.783298 2.154751 3.454585 19 H 4.605573 3.453301 2.154604 2.793292 4.237462 6 7 8 9 10 6 C 0.000000 7 H 4.880391 0.000000 8 H 2.182188 4.766033 0.000000 9 H 3.441747 2.440549 2.491704 0.000000 10 C 4.224745 1.081403 4.577929 2.643573 0.000000 11 C 3.675035 4.016354 5.300537 4.653707 2.935966 12 H 2.131686 5.609991 4.304912 5.010197 4.656936 13 H 1.088087 5.938743 2.459208 4.306222 5.310732 14 H 4.037574 5.093078 5.926451 5.604558 4.014237 15 S 5.080942 3.009929 5.754200 4.271843 2.566530 16 O 6.373186 3.185273 6.850932 5.004769 3.077638 17 O 4.660739 3.881942 5.854912 4.850015 3.088173 18 H 4.608032 3.734767 6.009609 4.935307 2.709067 19 H 4.934463 1.794993 5.561672 3.712691 1.082371 11 12 13 14 15 11 C 0.000000 12 H 2.633848 0.000000 13 H 4.572040 2.495129 0.000000 14 H 1.082210 2.427437 4.756771 0.000000 15 S 3.308006 5.045388 6.049861 4.043713 0.000000 16 O 4.318758 6.359119 7.378737 5.077862 1.419418 17 O 2.374394 4.082179 5.556342 2.839859 1.425462 18 H 1.081582 3.713858 5.565327 1.800331 3.061774 19 H 2.725780 4.943268 6.017198 3.752878 2.614735 16 17 18 19 16 O 0.000000 17 O 2.583671 0.000000 18 H 3.758725 2.332714 0.000000 19 H 2.856833 2.967415 2.119556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992070 0.6658740 0.5787567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1972391565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737924934828E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066233 -0.000152668 -0.000458209 2 6 0.000080905 0.000014191 -0.000038480 3 6 0.000552947 0.000146456 0.000648706 4 6 0.000837498 0.000193855 0.000728532 5 6 0.000734958 -0.000038858 0.000345878 6 6 0.000227404 -0.000180756 -0.000280070 7 1 0.000138033 0.000016963 0.000255888 8 1 -0.000037980 -0.000017437 -0.000080111 9 1 -0.000013253 0.000005288 -0.000019313 10 6 0.001361586 0.000135880 0.002137049 11 6 0.001821903 0.000476779 0.001970848 12 1 0.000083959 -0.000007538 0.000038073 13 1 0.000001709 -0.000029090 -0.000057810 14 1 0.000248533 0.000001606 0.000321047 15 16 -0.003571867 0.000545994 -0.002990243 16 8 -0.000328958 -0.001391729 -0.000310054 17 8 -0.002276460 0.000190971 -0.002367420 18 1 0.000115837 0.000052051 0.000065621 19 1 0.000089481 0.000038041 0.000090069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571867 RMS 0.000957241 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 = 0.000000128 at pt 33 Maximum DWI gradient std dev = 0.007510663 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15400 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763990 -1.148096 -0.450275 2 6 0 1.620394 -1.557305 0.135764 3 6 0 0.649738 -0.605965 0.696940 4 6 0 0.965212 0.835271 0.568957 5 6 0 2.212780 1.198852 -0.116682 6 6 0 3.067185 0.268903 -0.588449 7 1 0 -0.752086 -2.105341 1.308203 8 1 0 3.493810 -1.856234 -0.842032 9 1 0 1.380730 -2.615316 0.238436 10 6 0 -0.495136 -1.056348 1.255429 11 6 0 0.129757 1.803196 0.998643 12 1 0 2.416742 2.265325 -0.221583 13 1 0 3.996845 0.538416 -1.085532 14 1 0 0.308334 2.856014 0.823716 15 16 0 -2.006037 -0.153543 -0.648657 16 8 0 -3.222051 -0.696902 -0.160212 17 8 0 -1.516118 1.183349 -0.645949 18 1 0 -0.783874 1.622310 1.548225 19 1 0 -1.173304 -0.440928 1.831856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348594 0.000000 3 C 2.465780 1.470422 0.000000 4 C 2.864993 2.518202 1.480901 0.000000 5 C 2.433780 2.830381 2.522390 1.469258 0.000000 6 C 1.455646 2.439821 2.874313 2.465493 1.348102 7 H 4.046153 2.702520 2.141700 3.484651 4.662448 8 H 1.089757 2.134275 3.467038 3.953341 3.391272 9 H 2.130837 1.089664 2.186794 3.491197 3.919987 10 C 3.679639 2.445419 1.351106 2.486379 3.781722 11 C 4.212917 3.776179 2.483035 1.348886 2.438886 12 H 3.438652 3.921017 3.494324 2.185623 1.090857 13 H 2.183530 3.395752 3.961053 3.466447 2.134885 14 H 4.866847 4.655337 3.481082 2.140045 2.693965 15 S 4.876644 3.966972 3.011388 3.359860 4.462106 16 O 6.010024 4.927186 3.966576 4.518009 5.756142 17 O 4.877833 4.237920 3.113829 2.784628 3.766304 18 H 4.925088 4.229125 2.783009 2.153531 3.454152 19 H 4.605485 3.453661 2.153776 2.792283 4.236891 6 7 8 9 10 6 C 0.000000 7 H 4.880692 0.000000 8 H 2.182320 4.765836 0.000000 9 H 3.441887 2.439955 2.491731 0.000000 10 C 4.224489 1.081293 4.577210 2.642637 0.000000 11 C 3.674425 4.018723 5.300600 4.654686 2.938268 12 H 2.131519 5.611099 4.304914 5.010549 4.657693 13 H 1.088116 5.939003 2.459001 4.306155 5.310486 14 H 4.037154 5.096495 5.926825 5.606072 4.017277 15 S 5.091137 3.034998 5.760631 4.279890 2.592957 16 O 6.377355 3.200104 6.849212 5.002482 3.093429 17 O 4.673991 3.901018 5.863182 4.858367 3.110287 18 H 4.607357 3.735505 6.009340 4.935436 2.710038 19 H 4.933912 1.794968 5.561899 3.713495 1.082091 11 12 13 14 15 11 C 0.000000 12 H 2.633024 0.000000 13 H 4.571414 2.495065 0.000000 14 H 1.082089 2.426303 4.756217 0.000000 15 S 3.332273 5.059080 6.058404 4.072056 0.000000 16 O 4.339130 6.369815 7.382051 5.104405 1.418628 17 O 2.407862 4.100994 5.567938 2.878603 1.423836 18 H 1.081425 3.713439 5.564779 1.799961 3.077926 19 H 2.725491 4.942554 6.016702 3.752522 2.632296 16 17 18 19 16 O 0.000000 17 O 2.584858 0.000000 18 H 3.773885 2.354415 0.000000 19 H 2.869011 2.982502 2.118738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862109 0.6624178 0.5769444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8033803290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784485503380E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085909 -0.000149356 -0.000467274 2 6 0.000075662 0.000023619 -0.000019555 3 6 0.000555699 0.000156166 0.000644332 4 6 0.000833094 0.000179487 0.000714183 5 6 0.000738381 -0.000047130 0.000367106 6 6 0.000225059 -0.000182403 -0.000264458 7 1 0.000122745 0.000023242 0.000230070 8 1 -0.000042024 -0.000016978 -0.000082215 9 1 -0.000013883 0.000006466 -0.000015901 10 6 0.001243484 0.000202998 0.001934132 11 6 0.001665156 0.000407848 0.001770219 12 1 0.000085752 -0.000008547 0.000043634 13 1 0.000002529 -0.000028792 -0.000054048 14 1 0.000219134 0.000000365 0.000278109 15 16 -0.003383834 0.000507464 -0.002781955 16 8 -0.000290170 -0.001365268 -0.000308964 17 8 -0.002147841 0.000204022 -0.002152086 18 1 0.000110125 0.000044755 0.000073760 19 1 0.000086842 0.000042044 0.000090911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383834 RMS 0.000893515 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006708671 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763218 -1.149290 -0.453712 2 6 0 1.621062 -1.557155 0.135591 3 6 0 0.653589 -0.604914 0.701753 4 6 0 0.971117 0.836817 0.574247 5 6 0 2.218328 1.198507 -0.113974 6 6 0 3.068849 0.267633 -0.590349 7 1 0 -0.742489 -2.103458 1.326789 8 1 0 3.490270 -1.857991 -0.849477 9 1 0 1.379520 -2.614862 0.237161 10 6 0 -0.486133 -1.054683 1.269134 11 6 0 0.141798 1.805759 1.011130 12 1 0 2.424308 2.264719 -0.217525 13 1 0 3.997385 0.535892 -1.090258 14 1 0 0.326603 2.858936 0.845802 15 16 0 -2.015034 -0.152041 -0.656115 16 8 0 -3.223719 -0.704460 -0.161858 17 8 0 -1.527795 1.184281 -0.657303 18 1 0 -0.775736 1.625161 1.554012 19 1 0 -1.166808 -0.436239 1.838863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348389 0.000000 3 C 2.466167 1.470819 0.000000 4 C 2.865824 2.519118 1.481779 0.000000 5 C 2.434025 2.830668 2.523121 1.469694 0.000000 6 C 1.455936 2.439862 2.874777 2.465914 1.347904 7 H 4.046060 2.702550 2.141341 3.485396 4.663175 8 H 1.089721 2.134197 3.467460 3.954126 3.391310 9 H 2.130688 1.089680 2.186942 3.492064 3.920290 10 C 3.679053 2.444927 1.350251 2.486808 3.782057 11 C 4.213066 3.776770 2.483745 1.348142 2.438563 12 H 3.438910 3.921303 3.495041 2.185765 1.090853 13 H 2.183620 3.395653 3.961529 3.466905 2.134768 14 H 4.867413 4.656381 3.482230 2.139650 2.693848 15 S 4.885404 3.977731 3.028275 3.377681 4.476522 16 O 6.010530 4.928232 3.973569 4.529242 5.765366 17 O 4.888742 4.249642 3.131563 2.807491 3.785346 18 H 4.924706 4.228912 2.782543 2.152422 3.453784 19 H 4.605372 3.453956 2.152978 2.791173 4.236167 6 7 8 9 10 6 C 0.000000 7 H 4.880961 0.000000 8 H 2.182435 4.765778 0.000000 9 H 3.442003 2.439619 2.491767 0.000000 10 C 4.224226 1.081191 4.576636 2.641928 0.000000 11 C 3.673989 4.020396 5.300679 4.655414 2.939896 12 H 2.131381 5.611994 4.304925 5.010852 4.658245 13 H 1.088141 5.939250 2.458825 4.306102 5.310234 14 H 4.036991 5.098986 5.927239 5.607276 4.019472 15 S 5.101600 3.059299 5.766804 4.287940 2.618947 16 O 6.381613 3.213996 6.846978 4.999866 3.108822 17 O 4.687628 3.919510 5.871399 4.866830 3.131961 18 H 4.606734 3.735684 6.008986 4.935283 2.710458 19 H 4.933284 1.794962 5.562098 3.714247 1.081842 11 12 13 14 15 11 C 0.000000 12 H 2.632507 0.000000 13 H 4.570990 2.495010 0.000000 14 H 1.081974 2.425722 4.755996 0.000000 15 S 3.356280 5.073544 6.067200 4.099390 0.000000 16 O 4.359336 6.381170 7.385441 5.130103 1.417877 17 O 2.440788 4.120663 5.579916 2.915919 1.422379 18 H 1.081297 3.713174 5.564292 1.799698 3.094991 19 H 2.724729 4.941662 6.016118 3.751616 2.650503 16 17 18 19 16 O 0.000000 17 O 2.586304 0.000000 18 H 3.789982 2.376948 0.000000 19 H 2.881962 2.997872 2.117414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735152 0.6589285 0.5751007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4122729302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827579902978E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102107 -0.000144566 -0.000465951 2 6 0.000069524 0.000030505 -0.000003804 3 6 0.000548886 0.000161529 0.000629517 4 6 0.000817587 0.000165936 0.000691491 5 6 0.000732157 -0.000053584 0.000379195 6 6 0.000219721 -0.000181036 -0.000245525 7 1 0.000107523 0.000027332 0.000203803 8 1 -0.000045044 -0.000016053 -0.000082289 9 1 -0.000014216 0.000007325 -0.000012764 10 6 0.001124823 0.000249546 0.001733256 11 6 0.001517664 0.000353878 0.001578211 12 1 0.000086276 -0.000009523 0.000047588 13 1 0.000003231 -0.000028219 -0.000049820 14 1 0.000192829 0.000000696 0.000238493 15 16 -0.003171592 0.000460450 -0.002564480 16 8 -0.000250206 -0.001319380 -0.000304483 17 8 -0.002024113 0.000211915 -0.001939686 18 1 0.000104076 0.000039101 0.000077801 19 1 0.000082982 0.000044151 0.000089446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171592 RMS 0.000828026 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.006094540 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69254 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762288 -1.150523 -0.457405 2 6 0 1.621706 -1.556948 0.135531 3 6 0 0.657719 -0.603709 0.706811 4 6 0 0.977406 0.838347 0.579771 5 6 0 2.224232 1.198104 -0.110948 6 6 0 3.070623 0.266241 -0.592260 7 1 0 -0.733395 -2.101061 1.344608 8 1 0 3.486270 -1.859866 -0.857529 9 1 0 1.378186 -2.614316 0.236048 10 6 0 -0.477346 -1.052567 1.282436 11 6 0 0.153675 1.808215 1.023197 12 1 0 2.432514 2.264024 -0.212818 13 1 0 3.998041 0.533202 -1.094983 14 1 0 0.344087 2.861589 0.866412 15 16 0 -2.024145 -0.150575 -0.663562 16 8 0 -3.225308 -0.712359 -0.163600 17 8 0 -1.539734 1.185368 -0.668383 18 1 0 -0.767082 1.627976 1.560505 19 1 0 -1.159958 -0.431229 1.846251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.466499 1.471154 0.000000 4 C 2.866556 2.519903 1.482520 0.000000 5 C 2.434252 2.830919 2.523732 1.470066 0.000000 6 C 1.456185 2.439889 2.875153 2.466277 1.347742 7 H 4.046057 2.702670 2.141038 3.485963 4.663764 8 H 1.089687 2.134134 3.467823 3.954818 3.391357 9 H 2.130565 1.089694 2.187060 3.492800 3.920555 10 C 3.678570 2.444547 1.349515 2.487087 3.782270 11 C 4.213214 3.777219 2.484258 1.347517 2.438386 12 H 3.439143 3.921554 3.495642 2.185885 1.090846 13 H 2.183694 3.395565 3.961916 3.467297 2.134670 14 H 4.867980 4.657248 3.483120 2.139337 2.693949 15 S 4.894113 3.988567 3.045595 3.396050 4.491439 16 O 6.010792 4.929133 3.980869 4.540936 5.774958 17 O 4.899826 4.261605 3.149724 2.830955 3.805041 18 H 4.924274 4.228546 2.781955 2.151417 3.453478 19 H 4.605239 3.454194 2.152213 2.790004 4.235339 6 7 8 9 10 6 C 0.000000 7 H 4.881202 0.000000 8 H 2.182536 4.765832 0.000000 9 H 3.442099 2.439489 2.491812 0.000000 10 C 4.223959 1.081095 4.576182 2.641399 0.000000 11 C 3.673686 4.021522 5.300768 4.655944 2.940998 12 H 2.131267 5.612711 4.304942 5.011117 4.658632 13 H 1.088165 5.939481 2.458673 4.306061 5.309979 14 H 4.037023 5.100739 5.927683 5.608231 4.021000 15 S 5.112287 3.082723 5.772693 4.295949 2.644444 16 O 6.385935 3.226890 6.844238 4.996930 3.123789 17 O 4.701700 3.937377 5.879622 4.875434 3.153208 18 H 4.606159 3.735434 6.008572 4.934917 2.710458 19 H 4.932608 1.794977 5.562272 3.714942 1.081622 11 12 13 14 15 11 C 0.000000 12 H 2.632224 0.000000 13 H 4.570721 2.494962 0.000000 14 H 1.081866 2.425561 4.756031 0.000000 15 S 3.380076 5.088740 6.076216 4.125830 0.000000 16 O 4.379419 6.393140 7.388888 5.155057 1.417165 17 O 2.473260 4.141231 5.592339 2.951964 1.421063 18 H 1.081194 3.713038 5.563861 1.799517 3.112864 19 H 2.723630 4.940649 6.015475 3.750318 2.669222 16 17 18 19 16 O 0.000000 17 O 2.587921 0.000000 18 H 3.806913 2.400174 0.000000 19 H 2.895550 3.013470 2.115733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611155 0.6554170 0.5732254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0240953369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867274728688E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 -0.000114077 -0.000138720 -0.000455263 2 6 0.000062549 0.000035543 0.000007969 3 6 0.000533761 0.000163510 0.000605671 4 6 0.000793294 0.000153625 0.000662280 5 6 0.000718181 -0.000058677 0.000382916 6 6 0.000212629 -0.000177435 -0.000224394 7 1 0.000093230 0.000029600 0.000178635 8 1 -0.000046992 -0.000014820 -0.000080508 9 1 -0.000014379 0.000007945 -0.000010107 10 6 0.001011032 0.000278558 0.001542842 11 6 0.001383695 0.000313124 0.001401476 12 1 0.000085673 -0.000010486 0.000049966 13 1 0.000003833 -0.000027449 -0.000045378 14 1 0.000170205 0.000001831 0.000203535 15 16 -0.002949387 0.000408715 -0.002349403 16 8 -0.000211240 -0.001260516 -0.000297120 17 8 -0.001908418 0.000215956 -0.001738279 18 1 0.000098037 0.000034995 0.000078721 19 1 0.000078376 0.000044701 0.000086441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949387 RMS 0.000763750 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005654452 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96182 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761211 -1.151792 -0.461306 2 6 0 1.622313 -1.556687 0.135567 3 6 0 0.662081 -0.602364 0.712067 4 6 0 0.984042 0.839873 0.585498 5 6 0 2.230476 1.197644 -0.107635 6 6 0 3.072508 0.264734 -0.594160 7 1 0 -0.724823 -2.098222 1.361577 8 1 0 3.481855 -1.861848 -0.866079 9 1 0 1.376722 -2.613684 0.235074 10 6 0 -0.468787 -1.050067 1.295309 11 6 0 0.165448 1.810626 1.034857 12 1 0 2.441330 2.263238 -0.207523 13 1 0 3.998822 0.530349 -1.099670 14 1 0 0.360938 2.864065 0.885636 15 16 0 -2.033332 -0.149162 -0.670981 16 8 0 -3.226805 -0.720556 -0.165432 17 8 0 -1.551986 1.186604 -0.679176 18 1 0 -0.757968 1.630838 1.567568 19 1 0 -1.152821 -0.425961 1.853949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348066 0.000000 3 C 2.466783 1.471438 0.000000 4 C 2.867204 2.520581 1.483148 0.000000 5 C 2.434464 2.831139 2.524243 1.470385 0.000000 6 C 1.456400 2.439905 2.875455 2.466590 1.347607 7 H 4.046117 2.702853 2.140785 3.486392 4.664238 8 H 1.089655 2.134083 3.468136 3.955431 3.391412 9 H 2.130465 1.089706 2.187154 3.493430 3.920787 10 C 3.678169 2.444251 1.348878 2.487252 3.782391 11 C 4.213361 3.777562 2.484624 1.346989 2.438314 12 H 3.439354 3.921775 3.496147 2.185986 1.090837 13 H 2.183756 3.395486 3.962231 3.467635 2.134588 14 H 4.868539 4.657973 3.483811 2.139087 2.694201 15 S 4.902741 3.999423 3.063244 3.414890 4.506806 16 O 6.010810 4.929875 3.988409 4.553029 5.784873 17 O 4.911134 4.273831 3.168289 2.855007 3.825416 18 H 4.923817 4.228082 2.781296 2.150508 3.453225 19 H 4.605093 3.454381 2.151484 2.788815 4.234455 6 7 8 9 10 6 C 0.000000 7 H 4.881413 0.000000 8 H 2.182625 4.765970 0.000000 9 H 3.442180 2.439509 2.491862 0.000000 10 C 4.223691 1.081007 4.575823 2.641003 0.000000 11 C 3.673483 4.022241 5.300865 4.656324 2.941709 12 H 2.131171 5.613282 4.304964 5.011352 4.658892 13 H 1.088187 5.939693 2.458541 4.306030 5.309724 14 H 4.037193 5.101930 5.928142 5.608991 4.022028 15 S 5.123164 3.105209 5.778290 4.303867 2.669405 16 O 6.390301 3.238771 6.841021 4.993676 3.138313 17 O 4.716250 3.954612 5.887915 4.884197 3.174053 18 H 4.605633 3.734892 6.008126 4.934410 2.710166 19 H 4.931906 1.795012 5.562422 3.715572 1.081429 11 12 13 14 15 11 C 0.000000 12 H 2.632111 0.000000 13 H 4.570566 2.494917 0.000000 14 H 1.081766 2.425700 4.756245 0.000000 15 S 3.403716 5.104612 6.085424 4.151520 0.000000 16 O 4.399427 6.405666 7.392378 5.179397 1.416492 17 O 2.505373 4.162712 5.605262 2.986937 1.419871 18 H 1.081111 3.713003 5.563478 1.799398 3.131462 19 H 2.722327 4.939573 6.014800 3.748782 2.688343 16 17 18 19 16 O 0.000000 17 O 2.589635 0.000000 18 H 3.824591 2.423978 0.000000 19 H 2.909655 3.029261 2.113846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490063 0.6518935 0.5713185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6389273774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903741444307E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121589 -0.000132175 -0.000436685 2 6 0.000054731 0.000039239 0.000015515 3 6 0.000511975 0.000162984 0.000574600 4 6 0.000762483 0.000142677 0.000628195 5 6 0.000698085 -0.000062663 0.000379177 6 6 0.000204840 -0.000172310 -0.000201885 7 1 0.000080327 0.000030504 0.000155496 8 1 -0.000047888 -0.000013425 -0.000077167 9 1 -0.000014485 0.000008395 -0.000008051 10 6 0.000905290 0.000293862 0.001367657 11 6 0.001264578 0.000282763 0.001243345 12 1 0.000084095 -0.000011416 0.000050876 13 1 0.000004384 -0.000026549 -0.000040875 14 1 0.000151201 0.000003205 0.000173645 15 16 -0.002727645 0.000355717 -0.002143993 16 8 -0.000174487 -0.001194065 -0.000287438 17 8 -0.001801577 0.000217030 -0.001552429 18 1 0.000092256 0.000032132 0.000077515 19 1 0.000073426 0.000044095 0.000082503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727645 RMS 0.000702527 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377245 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23111 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760003 -1.153097 -0.465357 2 6 0 1.622871 -1.556374 0.135673 3 6 0 0.666626 -0.600888 0.717465 4 6 0 0.990985 0.841405 0.591389 5 6 0 2.237034 1.197127 -0.104072 6 6 0 3.074504 0.263118 -0.596023 7 1 0 -0.716773 -2.095009 1.377664 8 1 0 3.477080 -1.863924 -0.874997 9 1 0 1.375117 -2.612969 0.234204 10 6 0 -0.460459 -1.047243 1.307740 11 6 0 0.177172 1.813042 1.046142 12 1 0 2.450709 2.262355 -0.201723 13 1 0 3.999742 0.527334 -1.104275 14 1 0 0.377311 2.866439 0.903604 15 16 0 -2.042560 -0.147821 -0.678359 16 8 0 -3.228198 -0.729011 -0.167344 17 8 0 -1.564591 1.187982 -0.689674 18 1 0 -0.748432 1.633814 1.575099 19 1 0 -1.145455 -0.420493 1.861897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347939 0.000000 3 C 2.467029 1.471680 0.000000 4 C 2.867782 2.521170 1.483681 0.000000 5 C 2.434661 2.831332 2.524670 1.470661 0.000000 6 C 1.456587 2.439911 2.875697 2.466864 1.347496 7 H 4.046220 2.703073 2.140573 3.486716 4.664620 8 H 1.089624 2.134041 3.468408 3.955978 3.391471 9 H 2.130381 1.089718 2.187229 3.493971 3.920990 10 C 3.677833 2.444018 1.348324 2.487335 3.782443 11 C 4.213505 3.777825 2.484884 1.346541 2.438315 12 H 3.439546 3.921969 3.496572 2.186075 1.090828 13 H 2.183808 3.395412 3.962484 3.467929 2.134517 14 H 4.869080 4.658584 3.484351 2.138887 2.694547 15 S 4.911269 4.010244 3.081117 3.434126 4.522568 16 O 6.010592 4.930438 3.996118 4.565455 5.795064 17 O 4.922711 4.286328 3.187228 2.879619 3.846475 18 H 4.923357 4.227567 2.780614 2.149690 3.453016 19 H 4.604935 3.454520 2.150792 2.787643 4.233552 6 7 8 9 10 6 C 0.000000 7 H 4.881596 0.000000 8 H 2.182705 4.766160 0.000000 9 H 3.442248 2.439627 2.491916 0.000000 10 C 4.223426 1.080926 4.575536 2.640704 0.000000 11 C 3.673351 4.022674 5.300967 4.656596 2.942148 12 H 2.131090 5.613736 4.304988 5.011559 4.659058 13 H 1.088207 5.939883 2.458427 4.306006 5.309473 14 H 4.037451 5.102717 5.928602 5.609601 4.022696 15 S 5.134199 3.126737 5.783606 4.311640 2.693807 16 O 6.394696 3.249655 6.837365 4.990095 3.152384 17 O 4.731316 3.971235 5.896349 4.893124 3.194527 18 H 4.605151 3.734181 6.007670 4.933825 2.709700 19 H 4.931202 1.795065 5.562546 3.716130 1.081261 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570490 2.494875 0.000000 14 H 1.081674 2.426035 4.756573 0.000000 15 S 3.427258 5.121093 6.094805 4.176619 0.000000 16 O 4.419403 6.418678 7.395901 5.203256 1.415858 17 O 2.537222 4.185094 5.618732 3.021048 1.418785 18 H 1.081046 3.713039 5.563137 1.799324 3.150725 19 H 2.720932 4.938481 6.014117 3.747140 2.707775 16 17 18 19 16 O 0.000000 17 O 2.591385 0.000000 18 H 3.842953 2.448280 0.000000 19 H 2.924178 3.045222 2.111885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371825 0.6483664 0.5693806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2568084527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937206246920E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 -0.000124842 -0.000125237 -0.000411994 2 6 0.000046127 0.000041932 0.000019077 3 6 0.000485350 0.000160645 0.000538344 4 6 0.000727237 0.000133058 0.000590833 5 6 0.000673263 -0.000065653 0.000369038 6 6 0.000197135 -0.000166267 -0.000178674 7 1 0.000068983 0.000030482 0.000134834 8 1 -0.000047810 -0.000011997 -0.000072634 9 1 -0.000014607 0.000008726 -0.000006624 10 6 0.000809159 0.000299232 0.001209879 11 6 0.001159912 0.000259800 0.001104784 12 1 0.000081703 -0.000012274 0.000050489 13 1 0.000004933 -0.000025580 -0.000036408 14 1 0.000135406 0.000004472 0.000148630 15 16 -0.002513563 0.000304301 -0.001952404 16 8 -0.000140545 -0.001124299 -0.000275993 17 8 -0.001703158 0.000215807 -0.001384266 18 1 0.000086870 0.000030142 0.000075030 19 1 0.000068447 0.000042712 0.000078060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513563 RMS 0.000645392 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243787 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50039 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758690 -1.154433 -0.469498 2 6 0 1.623364 -1.556011 0.135820 3 6 0 0.671306 -0.599290 0.722948 4 6 0 0.998194 0.842947 0.597401 5 6 0 2.243876 1.196551 -0.100305 6 6 0 3.076618 0.261398 -0.597820 7 1 0 -0.709227 -2.091480 1.392868 8 1 0 3.472013 -1.866087 -0.884149 9 1 0 1.373350 -2.612174 0.233390 10 6 0 -0.452362 -1.044143 1.319730 11 6 0 0.188896 1.815500 1.057092 12 1 0 2.460591 2.261375 -0.195519 13 1 0 4.000815 0.524163 -1.108752 14 1 0 0.393348 2.868765 0.920468 15 16 0 -2.051802 -0.146563 -0.685687 16 8 0 -3.229476 -0.737689 -0.169325 17 8 0 -1.577577 1.189497 -0.699876 18 1 0 -0.738499 1.636956 1.583026 19 1 0 -1.137905 -0.414867 1.870050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467242 1.471886 0.000000 4 C 2.868300 2.521685 1.484138 0.000000 5 C 2.434843 2.831499 2.525028 1.470902 0.000000 6 C 1.456751 2.439908 2.875889 2.467104 1.347402 7 H 4.046345 2.703309 2.140396 3.486963 4.664925 8 H 1.089595 2.134007 3.468644 3.956468 3.391531 9 H 2.130312 1.089728 2.187289 3.494440 3.921167 10 C 3.677548 2.443828 1.347841 2.487365 3.782448 11 C 4.213647 3.778033 2.485072 1.346157 2.438362 12 H 3.439719 3.922138 3.496931 2.186153 1.090817 13 H 2.183851 3.395343 3.962689 3.468186 2.134457 14 H 4.869596 4.659105 3.484778 2.138726 2.694945 15 S 4.919692 4.020979 3.099118 3.453682 4.538665 16 O 6.010151 4.930804 4.003924 4.578151 5.805483 17 O 4.934601 4.299096 3.206502 2.904758 3.868209 18 H 4.922910 4.227038 2.779943 2.148956 3.452843 19 H 4.604768 3.454616 2.150139 2.786512 4.232660 6 7 8 9 10 6 C 0.000000 7 H 4.881751 0.000000 8 H 2.182777 4.766379 0.000000 9 H 3.442303 2.439803 2.491972 0.000000 10 C 4.223167 1.080852 4.575303 2.640470 0.000000 11 C 3.673269 4.022917 5.301071 4.656792 2.942406 12 H 2.131019 5.614095 4.305012 5.011740 4.659155 13 H 1.088226 5.940049 2.458327 4.305987 5.309228 14 H 4.037759 5.103221 5.929051 5.610095 4.023119 15 S 5.145372 3.147317 5.788669 4.319214 2.717638 16 O 6.399110 3.259579 6.833316 4.986169 3.166001 17 O 4.746927 3.987282 5.904990 4.902209 3.214664 18 H 4.604712 3.733397 6.007219 4.933207 2.709150 19 H 4.930509 1.795131 5.562642 3.716613 1.081114 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081588 2.426487 4.756964 0.000000 15 S 3.450753 5.138105 6.104346 4.201274 0.000000 16 O 4.439385 6.432101 7.399453 5.226759 1.415265 17 O 2.568899 4.208337 5.632789 3.054505 1.417796 18 H 1.080993 3.713125 5.562830 1.799282 3.170610 19 H 2.719530 4.937410 6.013442 3.745488 2.727451 16 17 18 19 16 O 0.000000 17 O 2.593125 0.000000 18 H 3.861948 2.473037 0.000000 19 H 2.939037 3.061342 2.109950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256396 0.6448428 0.5674126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8777747883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967917616975E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 -0.000124334 -0.000118156 -0.000383072 2 6 0.000036943 0.000043820 0.000019300 3 6 0.000455665 0.000157030 0.000498987 4 6 0.000689353 0.000124606 0.000551667 5 6 0.000644931 -0.000067698 0.000353727 6 6 0.000189965 -0.000159789 -0.000155418 7 1 0.000059177 0.000029893 0.000116761 8 1 -0.000046893 -0.000010632 -0.000067308 9 1 -0.000014780 0.000008979 -0.000005780 10 6 0.000723100 0.000297841 0.001069866 11 6 0.001068328 0.000241673 0.000985149 12 1 0.000078658 -0.000013007 0.000049020 13 1 0.000005510 -0.000024585 -0.000032059 14 1 0.000122297 0.000005458 0.000127993 15 16 -0.002311756 0.000256603 -0.001776601 16 8 -0.000109507 -0.001054303 -0.000263356 17 8 -0.001612247 0.000212712 -0.001234251 18 1 0.000081945 0.000028679 0.000071914 19 1 0.000063644 0.000040876 0.000073460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311756 RMS 0.000592824 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231167 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76968 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757296 -1.155798 -0.473670 2 6 0 1.623777 -1.555599 0.135978 3 6 0 0.676075 -0.597579 0.728458 4 6 0 1.005629 0.844506 0.603491 5 6 0 2.250966 1.195918 -0.096384 6 6 0 3.078855 0.259581 -0.599524 7 1 0 -0.702162 -2.087679 1.407221 8 1 0 3.466720 -1.868327 -0.893402 9 1 0 1.371400 -2.611299 0.232578 10 6 0 -0.444493 -1.040808 1.331288 11 6 0 0.200661 1.818024 1.067753 12 1 0 2.470907 2.260296 -0.189019 13 1 0 4.002060 0.520838 -1.113055 14 1 0 0.409174 2.871081 0.936389 15 16 0 -2.061039 -0.145394 -0.692958 16 8 0 -3.230629 -0.746561 -0.171362 17 8 0 -1.590959 1.191142 -0.709788 18 1 0 -0.728186 1.640293 1.591311 19 1 0 -1.130202 -0.409118 1.878376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347730 0.000000 3 C 2.467427 1.472064 0.000000 4 C 2.868768 2.522138 1.484530 0.000000 5 C 2.435012 2.831644 2.525327 1.471116 0.000000 6 C 1.456894 2.439897 2.876041 2.467317 1.347322 7 H 4.046480 2.703546 2.140247 3.487154 4.665170 8 H 1.089567 2.133978 3.468851 3.956908 3.391591 9 H 2.130253 1.089738 2.187337 3.494847 3.921321 10 C 3.677302 2.443669 1.347416 2.487358 3.782419 11 C 4.213785 3.778200 2.485211 1.345827 2.438439 12 H 3.439876 3.922284 3.497232 2.186224 1.090805 13 H 2.183887 3.395277 3.962853 3.468413 2.134404 14 H 4.870082 4.659551 3.485122 2.138595 2.695365 15 S 4.928017 4.031585 3.117160 3.473489 4.555042 16 O 6.009502 4.930949 4.011759 4.591054 5.816076 17 O 4.946838 4.312127 3.226069 2.930380 3.890589 18 H 4.922485 4.226517 2.779305 2.148297 3.452700 19 H 4.604594 3.454673 2.149527 2.785440 4.231798 6 7 8 9 10 6 C 0.000000 7 H 4.881880 0.000000 8 H 2.182842 4.766609 0.000000 9 H 3.442347 2.440005 2.492028 0.000000 10 C 4.222918 1.080786 4.575109 2.640280 0.000000 11 C 3.673222 4.023039 5.301175 4.656936 2.942549 12 H 2.130956 5.614378 4.305035 5.011896 4.659204 13 H 1.088245 5.940190 2.458241 4.305971 5.308991 14 H 4.038089 5.103534 5.929479 5.610501 4.023378 15 S 5.156670 3.166981 5.793513 4.326539 2.740904 16 O 6.403534 3.268588 6.828923 4.981877 3.179165 17 O 4.763101 4.002794 5.913898 4.911435 3.234498 18 H 4.604312 3.732605 6.006784 4.932591 2.708578 19 H 4.929839 1.795209 5.562709 3.717024 1.080987 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081510 2.427004 4.757383 0.000000 15 S 3.474248 5.155563 6.114042 4.225617 0.000000 16 O 4.459401 6.445853 7.403032 5.250011 1.414711 17 O 2.600488 4.232381 5.647459 3.087495 1.416893 18 H 1.080952 3.713244 5.562554 1.799264 3.191090 19 H 2.718173 4.936383 6.012786 3.743892 2.747319 16 17 18 19 16 O 0.000000 17 O 2.594824 0.000000 18 H 3.881534 2.498234 0.000000 19 H 2.954165 3.077617 2.108105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143734 0.6413287 0.5654160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5018807410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996126093412E-02 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120764 -0.000111121 -0.000351742 2 6 0.000027478 0.000045043 0.000017063 3 6 0.000424515 0.000152508 0.000458454 4 6 0.000650303 0.000117130 0.000512066 5 6 0.000614147 -0.000068843 0.000334563 6 6 0.000183471 -0.000153228 -0.000132770 7 1 0.000050796 0.000028990 0.000101175 8 1 -0.000045296 -0.000009388 -0.000061558 9 1 -0.000014996 0.000009181 -0.000005408 10 6 0.000646849 0.000292100 0.000946907 11 6 0.000988094 0.000226452 0.000882811 12 1 0.000075123 -0.000013571 0.000046714 13 1 0.000006111 -0.000023594 -0.000027911 14 1 0.000111345 0.000006108 0.000111093 15 16 -0.002124754 0.000213974 -0.001617129 16 8 -0.000081243 -0.000986138 -0.000250039 17 8 -0.001527815 0.000208100 -0.001101768 18 1 0.000077486 0.000027483 0.000068593 19 1 0.000059149 0.000038813 0.000068884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124754 RMS 0.000544928 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309710 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03897 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755848 -1.157191 -0.477817 2 6 0 1.624096 -1.555139 0.136121 3 6 0 0.680895 -0.595762 0.733946 4 6 0 1.013253 0.846083 0.609618 5 6 0 2.258268 1.195229 -0.092362 6 6 0 3.081221 0.257672 -0.601112 7 1 0 -0.695552 -2.083646 1.420766 8 1 0 3.461270 -1.870638 -0.902634 9 1 0 1.369248 -2.610347 0.231719 10 6 0 -0.436845 -1.037269 1.342430 11 6 0 0.212500 1.820623 1.078177 12 1 0 2.481585 2.259120 -0.182333 13 1 0 4.003493 0.517366 -1.117143 14 1 0 0.424886 2.873409 0.951519 15 16 0 -2.070253 -0.144315 -0.700167 16 8 0 -3.231647 -0.755603 -0.173444 17 8 0 -1.604743 1.192913 -0.719422 18 1 0 -0.717501 1.643833 1.599937 19 1 0 -1.122371 -0.403267 1.886848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347644 0.000000 3 C 2.467590 1.472218 0.000000 4 C 2.869191 2.522538 1.484869 0.000000 5 C 2.435168 2.831767 2.525577 1.471306 0.000000 6 C 1.457020 2.439879 2.876159 2.467506 1.347253 7 H 4.046615 2.703775 2.140123 3.487303 4.665364 8 H 1.089540 2.133954 3.469033 3.957305 3.391651 9 H 2.130202 1.089747 2.187376 3.495203 3.921453 10 C 3.677086 2.443532 1.347042 2.487330 3.782368 11 C 4.213919 3.778339 2.485318 1.345541 2.438533 12 H 3.440017 3.922407 3.497486 2.186289 1.090793 13 H 2.183918 3.395214 3.962983 3.468615 2.134358 14 H 4.870536 4.659938 3.485402 2.138486 2.695787 15 S 4.936254 4.042031 3.135171 3.493484 4.571640 16 O 6.008661 4.930854 4.019563 4.604102 5.826790 17 O 4.959447 4.325407 3.245886 2.956441 3.913574 18 H 4.922088 4.226021 2.778712 2.147707 3.452581 19 H 4.604413 3.454698 2.148955 2.784435 4.230979 6 7 8 9 10 6 C 0.000000 7 H 4.881984 0.000000 8 H 2.182901 4.766836 0.000000 9 H 3.442382 2.440214 2.492084 0.000000 10 C 4.222678 1.080727 4.574944 2.640118 0.000000 11 C 3.673198 4.023088 5.301276 4.657043 2.942621 12 H 2.130900 5.614601 4.305057 5.012030 4.659218 13 H 1.088262 5.940308 2.458166 4.305956 5.308764 14 H 4.038423 5.103720 5.929882 5.610839 4.023529 15 S 5.168083 3.185775 5.798183 4.333577 2.763619 16 O 6.407958 3.276733 6.824233 4.977194 3.191885 17 O 4.779846 4.017819 5.923124 4.920780 3.254064 18 H 4.603949 3.731847 6.006371 4.931996 2.708022 19 H 4.929196 1.795294 5.562747 3.717367 1.080877 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570507 2.494751 0.000000 14 H 1.081438 2.427547 4.757807 0.000000 15 S 3.497777 5.173382 6.123893 4.249758 0.000000 16 O 4.479468 6.459849 7.406636 5.273091 1.414194 17 O 2.632062 4.257151 5.662760 3.120177 1.416068 18 H 1.080920 3.713383 5.562304 1.799263 3.212147 19 H 2.716894 4.935414 6.012155 3.742385 2.767342 16 17 18 19 16 O 0.000000 17 O 2.596463 0.000000 18 H 3.901679 2.523876 0.000000 19 H 2.969509 3.094045 2.106385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033794 0.6378288 0.5633930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1292055696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102207221029E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114948 -0.000104292 -0.000319611 2 6 0.000018159 0.000045686 0.000013337 3 6 0.000393173 0.000147355 0.000418385 4 6 0.000611210 0.000110430 0.000473168 5 6 0.000581857 -0.000069164 0.000312897 6 6 0.000177547 -0.000146782 -0.000111412 7 1 0.000043676 0.000027941 0.000087855 8 1 -0.000043196 -0.000008296 -0.000055698 9 1 -0.000015222 0.000009346 -0.000005368 10 6 0.000579747 0.000283670 0.000839671 11 6 0.000917424 0.000212850 0.000795636 12 1 0.000071260 -0.000013938 0.000043829 13 1 0.000006716 -0.000022626 -0.000024029 14 1 0.000102094 0.000006438 0.000097275 15 16 -0.001953596 0.000177072 -0.001473672 16 8 -0.000055476 -0.000921001 -0.000236480 17 8 -0.001448900 0.000202271 -0.000985525 18 1 0.000073455 0.000026381 0.000065301 19 1 0.000055021 0.000036659 0.000064443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953596 RMS 0.000501567 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005450575 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30826 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754370 -1.158610 -0.481893 2 6 0 1.624312 -1.554634 0.136226 3 6 0 0.685732 -0.593849 0.739370 4 6 0 1.021032 0.847677 0.615747 5 6 0 2.265742 1.194486 -0.088287 6 6 0 3.083717 0.255675 -0.602566 7 1 0 -0.689366 -2.079408 1.433561 8 1 0 3.455724 -1.873013 -0.911743 9 1 0 1.366879 -2.609318 0.230772 10 6 0 -0.429407 -1.033551 1.353177 11 6 0 0.224434 1.823298 1.088410 12 1 0 2.492549 2.257851 -0.175565 13 1 0 4.005124 0.513751 -1.120983 14 1 0 0.440557 2.875758 0.965998 15 16 0 -2.079434 -0.143323 -0.707316 16 8 0 -3.232516 -0.764794 -0.175558 17 8 0 -1.618923 1.194802 -0.728791 18 1 0 -0.706450 1.647572 1.608899 19 1 0 -1.114431 -0.397329 1.895445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467732 1.472352 0.000000 4 C 2.869575 2.522892 1.485163 0.000000 5 C 2.435312 2.831872 2.525785 1.471476 0.000000 6 C 1.457131 2.439855 2.876250 2.467675 1.347194 7 H 4.046746 2.703991 2.140018 3.487421 4.665519 8 H 1.089514 2.133934 3.469191 3.957664 3.391709 9 H 2.130159 1.089757 2.187407 3.495516 3.921566 10 C 3.676895 2.443411 1.346711 2.487287 3.782300 11 C 4.214048 3.778456 2.485402 1.345293 2.438639 12 H 3.440144 3.922511 3.497698 2.186350 1.090781 13 H 2.183944 3.395152 3.963086 3.468795 2.134317 14 H 4.870959 4.660275 3.485634 2.138396 2.696199 15 S 4.944420 4.052294 3.153097 3.513612 4.588408 16 O 6.007640 4.930500 4.027280 4.617239 5.837571 17 O 4.972444 4.338919 3.265916 2.982891 3.937114 18 H 4.921722 4.225558 2.778169 2.147179 3.452485 19 H 4.604227 3.454695 2.148422 2.783500 4.230205 6 7 8 9 10 6 C 0.000000 7 H 4.882067 0.000000 8 H 2.182955 4.767055 0.000000 9 H 3.442408 2.440420 2.492139 0.000000 10 C 4.222448 1.080674 4.574800 2.639977 0.000000 11 C 3.673192 4.023092 5.301373 4.657125 2.942651 12 H 2.130849 5.614774 4.305078 5.012143 4.659207 13 H 1.088278 5.940404 2.458102 4.305942 5.308547 14 H 4.038752 5.103822 5.930258 5.611122 4.023610 15 S 5.179604 3.203758 5.802723 4.340301 2.785808 16 O 6.412370 3.284066 6.819287 4.972103 3.204166 17 O 4.797157 4.032405 5.932706 4.930224 3.273392 18 H 4.603620 3.731141 6.005984 4.931434 2.707502 19 H 4.928582 1.795385 5.562757 3.717652 1.080783 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570552 2.494710 0.000000 14 H 1.081372 2.428096 4.758224 0.000000 15 S 3.521368 5.191477 6.133898 4.273779 0.000000 16 O 4.499593 6.474006 7.410258 5.296058 1.413714 17 O 2.663679 4.282562 5.678692 3.152678 1.415313 18 H 1.080895 3.713537 5.562080 1.799274 3.233766 19 H 2.715704 4.934508 6.011551 3.740983 2.787492 16 17 18 19 16 O 0.000000 17 O 2.598031 0.000000 18 H 3.922347 2.549980 0.000000 19 H 2.985024 3.110628 2.104799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926514 0.6343471 0.5613463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7598522129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104597968536E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107658 -0.000097755 -0.000287987 2 6 0.000009369 0.000045833 0.000009013 3 6 0.000362667 0.000141741 0.000380085 4 6 0.000572912 0.000104327 0.000435921 5 6 0.000548869 -0.000068773 0.000289939 6 6 0.000171932 -0.000140558 -0.000091895 7 1 0.000037652 0.000026835 0.000076532 8 1 -0.000040770 -0.000007357 -0.000049979 9 1 -0.000015406 0.000009482 -0.000005510 10 6 0.000520915 0.000273605 0.000746541 11 6 0.000854657 0.000200075 0.000721308 12 1 0.000067206 -0.000014104 0.000040593 13 1 0.000007268 -0.000021684 -0.000020501 14 1 0.000094158 0.000006495 0.000085936 15 16 -0.001798180 0.000146014 -0.001345424 16 8 -0.000031936 -0.000859447 -0.000223043 17 8 -0.001374725 0.000195493 -0.000883863 18 1 0.000069800 0.000025282 0.000062135 19 1 0.000051271 0.000034496 0.000060200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798180 RMS 0.000462456 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005634753 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57756 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752884 -1.160052 -0.485861 2 6 0 1.624420 -1.554084 0.136281 3 6 0 0.690562 -0.591849 0.744704 4 6 0 1.028937 0.849288 0.621851 5 6 0 2.273353 1.193692 -0.084201 6 6 0 3.086341 0.253596 -0.603876 7 1 0 -0.683574 -2.074991 1.445665 8 1 0 3.450133 -1.875446 -0.920649 9 1 0 1.364289 -2.608216 0.229711 10 6 0 -0.422168 -1.029678 1.363553 11 6 0 0.236477 1.826043 1.098495 12 1 0 2.503730 2.256492 -0.168806 13 1 0 4.006955 0.510001 -1.124560 14 1 0 0.456238 2.878129 0.979944 15 16 0 -2.088576 -0.142411 -0.714405 16 8 0 -3.233225 -0.774114 -0.177695 17 8 0 -1.633486 1.196803 -0.737909 18 1 0 -0.695043 1.651493 1.618201 19 1 0 -1.106395 -0.391318 1.904152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347499 0.000000 3 C 2.467857 1.472469 0.000000 4 C 2.869925 2.523208 1.485418 0.000000 5 C 2.435445 2.831960 2.525959 1.471630 0.000000 6 C 1.457231 2.439827 2.876318 2.467827 1.347143 7 H 4.046869 2.704194 2.139931 3.487516 4.665640 8 H 1.089489 2.133917 3.469331 3.957989 3.391765 9 H 2.130122 1.089766 2.187432 3.495793 3.921663 10 C 3.676723 2.443302 1.346417 2.487236 3.782222 11 C 4.214173 3.778558 2.485471 1.345077 2.438750 12 H 3.440258 3.922596 3.497875 2.186408 1.090769 13 H 2.183966 3.395091 3.963166 3.468957 2.134281 14 H 4.871352 4.660572 3.485827 2.138319 2.696597 15 S 4.952531 4.062367 3.170900 3.533828 4.605297 16 O 6.006448 4.929873 4.034866 4.630414 5.848368 17 O 4.985833 4.352647 3.286125 3.009686 3.961153 18 H 4.921388 4.225129 2.777675 2.146707 3.452409 19 H 4.604036 3.454670 2.147926 2.782632 4.229480 6 7 8 9 10 6 C 0.000000 7 H 4.882130 0.000000 8 H 2.183005 4.767262 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222228 1.080627 4.574672 2.639850 0.000000 11 C 3.673199 4.023070 5.301467 4.657188 2.942654 12 H 2.130802 5.614906 4.305098 5.012238 4.659176 13 H 1.088294 5.940480 2.458046 4.305928 5.308338 14 H 4.039072 5.103867 5.930610 5.611362 4.023644 15 S 5.191225 3.220994 5.807172 4.346703 2.807503 16 O 6.416755 3.290639 6.814117 4.966592 3.216022 17 O 4.815015 4.046599 5.942667 4.939747 3.292514 18 H 4.603326 3.730493 6.005626 4.930909 2.707024 19 H 4.927997 1.795479 5.562741 3.717884 1.080702 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570607 2.494671 0.000000 14 H 1.081311 2.428638 4.758629 0.000000 15 S 3.545038 5.209770 6.144052 4.297739 0.000000 16 O 4.519770 6.488244 7.413887 5.318942 1.413268 17 O 2.695382 4.308524 5.695241 3.185094 1.414621 18 H 1.080875 3.713700 5.561882 1.799294 3.255930 19 H 2.714605 4.933666 6.010975 3.739688 2.807754 16 17 18 19 16 O 0.000000 17 O 2.599523 0.000000 18 H 3.943498 2.576562 0.000000 19 H 3.000672 3.127370 2.103343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821809 0.6308872 0.5592788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3939366711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106805191385E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099629 -0.000091563 -0.000257850 2 6 0.000001482 0.000045552 0.000004851 3 6 0.000333692 0.000135783 0.000344450 4 6 0.000535980 0.000098650 0.000400984 5 6 0.000515855 -0.000067804 0.000266695 6 6 0.000166306 -0.000134569 -0.000074646 7 1 0.000032568 0.000025716 0.000066935 8 1 -0.000038174 -0.000006560 -0.000044574 9 1 -0.000015497 0.000009592 -0.000005703 10 6 0.000469453 0.000262535 0.000665885 11 6 0.000798326 0.000187718 0.000657578 12 1 0.000063088 -0.000014085 0.000037213 13 1 0.000007719 -0.000020766 -0.000017373 14 1 0.000087233 0.000006334 0.000076550 15 16 -0.001657762 0.000120526 -0.001231306 16 8 -0.000010346 -0.000801594 -0.000210018 17 8 -0.001304625 0.000188030 -0.000794963 18 1 0.000066452 0.000024138 0.000059106 19 1 0.000047879 0.000032366 0.000056185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657762 RMS 0.000427228 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005851112 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84685 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751406 -1.161516 -0.489695 2 6 0 1.624420 -1.553494 0.136281 3 6 0 0.695366 -0.589772 0.749930 4 6 0 1.036940 0.850911 0.627911 5 6 0 2.281065 1.192849 -0.080141 6 6 0 3.089087 0.251440 -0.605043 7 1 0 -0.678143 -2.070419 1.457141 8 1 0 3.444539 -1.877932 -0.929296 9 1 0 1.361481 -2.607042 0.228528 10 6 0 -0.415116 -1.025670 1.373588 11 6 0 0.248633 1.828849 1.108469 12 1 0 2.515062 2.255051 -0.162128 13 1 0 4.008980 0.506125 -1.127872 14 1 0 0.471959 2.880518 0.993452 15 16 0 -2.097676 -0.141568 -0.721443 16 8 0 -3.233762 -0.783548 -0.179845 17 8 0 -1.648413 1.198908 -0.746792 18 1 0 -0.683294 1.655572 1.627840 19 1 0 -1.098275 -0.385246 1.912955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.467967 1.472571 0.000000 4 C 2.870244 2.523489 1.485640 0.000000 5 C 2.435568 2.832035 2.526103 1.471770 0.000000 6 C 1.457319 2.439794 2.876367 2.467964 1.347098 7 H 4.046984 2.704382 2.139858 3.487592 4.665733 8 H 1.089465 2.133904 3.469453 3.958284 3.391818 9 H 2.130090 1.089776 2.187452 3.496037 3.921746 10 C 3.676567 2.443202 1.346154 2.487179 3.782136 11 C 4.214295 3.778648 2.485527 1.344888 2.438866 12 H 3.440362 3.922666 3.498022 2.186462 1.090756 13 H 2.183985 3.395031 3.963226 3.469103 2.134249 14 H 4.871719 4.660834 3.485989 2.138253 2.696978 15 S 4.960605 4.072251 3.188559 3.554094 4.622263 16 O 6.005090 4.928964 4.042287 4.643578 5.859130 17 O 4.999611 4.366575 3.306487 3.036779 3.985632 18 H 4.921088 4.224737 2.777229 2.146285 3.452352 19 H 4.603843 3.454627 2.147466 2.781828 4.228801 6 7 8 9 10 6 C 0.000000 7 H 4.882177 0.000000 8 H 2.183051 4.767456 0.000000 9 H 3.442439 2.440803 2.492246 0.000000 10 C 4.222017 1.080585 4.574556 2.639734 0.000000 11 C 3.673216 4.023030 5.301558 4.657237 2.942640 12 H 2.130759 5.615005 4.305116 5.012316 4.659131 13 H 1.088310 5.940538 2.457998 4.305913 5.308138 14 H 4.039380 5.103873 5.930939 5.611566 4.023644 15 S 5.202933 3.237556 5.811566 4.352789 2.828745 16 O 6.421091 3.296506 6.808748 4.960661 3.227467 17 O 4.833394 4.060449 5.953017 4.949341 3.311462 18 H 4.603065 3.729903 6.005297 4.930422 2.706589 19 H 4.927442 1.795574 5.562703 3.718074 1.080632 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570670 2.494633 0.000000 14 H 1.081254 2.429165 4.759020 0.000000 15 S 3.568793 5.228190 6.154343 4.321677 0.000000 16 O 4.539983 6.502490 7.417501 5.341757 1.412854 17 O 2.727197 4.334950 5.712378 3.217489 1.413987 18 H 1.080860 3.713871 5.561709 1.799318 3.278616 19 H 2.713591 4.932884 6.010426 3.738493 2.828116 16 17 18 19 16 O 0.000000 17 O 2.600941 0.000000 18 H 3.965088 2.603627 0.000000 19 H 3.016416 3.144273 2.102008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719567 0.6274519 0.5571940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0315792660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108847055189E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091448 -0.000085743 -0.000229850 2 6 -0.000005215 0.000044891 0.000001392 3 6 0.000306723 0.000129558 0.000312064 4 6 0.000500756 0.000093263 0.000368720 5 6 0.000483366 -0.000066404 0.000243950 6 6 0.000160376 -0.000128761 -0.000059915 7 1 0.000028289 0.000024601 0.000058811 8 1 -0.000035543 -0.000005878 -0.000039590 9 1 -0.000015461 0.000009667 -0.000005848 10 6 0.000424464 0.000250835 0.000596158 11 6 0.000747161 0.000175582 0.000602415 12 1 0.000058997 -0.000013908 0.000033841 13 1 0.000008023 -0.000019867 -0.000014677 14 1 0.000081086 0.000006014 0.000068683 15 16 -0.001531184 0.000100123 -0.001130125 16 8 0.000009509 -0.000747302 -0.000197624 17 8 -0.001238060 0.000180112 -0.000716992 18 1 0.000063343 0.000022937 0.000056175 19 1 0.000044816 0.000030281 0.000052411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531184 RMS 0.000395481 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006098942 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11615 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749947 -1.163001 -0.493379 2 6 0 1.624320 -1.552868 0.136232 3 6 0 0.700135 -0.587628 0.755042 4 6 0 1.045019 0.852542 0.633914 5 6 0 2.288846 1.191961 -0.076134 6 6 0 3.091940 0.249214 -0.606073 7 1 0 -0.673040 -2.065714 1.468054 8 1 0 3.438971 -1.880464 -0.937650 9 1 0 1.358470 -2.605803 0.227232 10 6 0 -0.408235 -1.021548 1.383312 11 6 0 0.260898 1.831700 1.118355 12 1 0 2.526487 2.253533 -0.155589 13 1 0 4.011180 0.502134 -1.130935 14 1 0 0.487731 2.882916 1.006596 15 16 0 -2.106732 -0.140782 -0.728439 16 8 0 -3.234114 -0.793076 -0.182002 17 8 0 -1.663681 1.201114 -0.755452 18 1 0 -0.671221 1.659784 1.637808 19 1 0 -1.090082 -0.379126 1.921845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468063 1.472661 0.000000 4 C 2.870537 2.523742 1.485835 0.000000 5 C 2.435683 2.832098 2.526221 1.471897 0.000000 6 C 1.457398 2.439759 2.876399 2.468089 1.347058 7 H 4.047091 2.704556 2.139797 3.487654 4.665804 8 H 1.089442 2.133892 3.469560 3.958552 3.391870 9 H 2.130063 1.089785 2.187469 3.496254 3.921816 10 C 3.676424 2.443111 1.345918 2.487118 3.782044 11 C 4.214414 3.778728 2.485573 1.344723 2.438984 12 H 3.440456 3.922723 3.498144 2.186514 1.090744 13 H 2.184001 3.394973 3.963270 3.469235 2.134221 14 H 4.872062 4.661067 3.486125 2.138195 2.697341 15 S 4.968654 4.081960 3.206071 3.574386 4.639269 16 O 6.003564 4.927772 4.049515 4.656689 5.869810 17 O 5.013764 4.380693 3.326984 3.064131 4.010490 18 H 4.920819 4.224378 2.776824 2.145908 3.452311 19 H 4.603649 3.454571 2.147039 2.781083 4.228166 6 7 8 9 10 6 C 0.000000 7 H 4.882209 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440977 2.492298 0.000000 10 C 4.221815 1.080548 4.574450 2.639627 0.000000 11 C 3.673243 4.022980 5.301647 4.657274 2.942612 12 H 2.130720 5.615076 4.305133 5.012381 4.659074 13 H 1.088324 5.940581 2.457957 4.305898 5.307945 14 H 4.039677 5.103848 5.931247 5.611741 4.023619 15 S 5.214716 3.253524 5.815933 4.358585 2.849585 16 O 6.425353 3.301726 6.803195 4.954319 3.238517 17 O 4.852253 4.074005 5.963755 4.959000 3.330268 18 H 4.602835 3.729363 6.004999 4.929970 2.706191 19 H 4.926915 1.795669 5.562647 3.718227 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570740 2.494597 0.000000 14 H 1.081202 2.429676 4.759397 0.000000 15 S 3.592633 5.246678 6.164754 4.345611 0.000000 16 O 4.560207 6.516675 7.421073 5.364495 1.412469 17 O 2.759131 4.361759 5.730062 3.249900 1.413403 18 H 1.080848 3.714047 5.561562 1.799347 3.301795 19 H 2.712655 4.932159 6.009905 3.737391 2.848577 16 17 18 19 16 O 0.000000 17 O 2.602287 0.000000 18 H 3.987060 2.631169 0.000000 19 H 3.032227 3.161344 2.100780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619649 0.6240436 0.5550955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6728893979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110739551899E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083544 -0.000080290 -0.000204350 2 6 -0.000010580 0.000043901 -0.000001037 3 6 0.000282005 0.000123110 0.000283171 4 6 0.000467428 0.000088045 0.000339273 5 6 0.000451774 -0.000064710 0.000222218 6 6 0.000153938 -0.000123079 -0.000047753 7 1 0.000024696 0.000023492 0.000051938 8 1 -0.000032979 -0.000005288 -0.000035081 9 1 -0.000015270 0.000009698 -0.000005877 10 6 0.000385166 0.000238715 0.000535977 11 6 0.000700113 0.000163615 0.000554042 12 1 0.000055008 -0.000013609 0.000030593 13 1 0.000008152 -0.000018978 -0.000012414 14 1 0.000075532 0.000005585 0.000061985 15 16 -0.001417140 0.000084206 -0.001040647 16 8 0.000027831 -0.000696290 -0.000186033 17 8 -0.001174581 0.000171946 -0.000648192 18 1 0.000060408 0.000021681 0.000053300 19 1 0.000042045 0.000028249 0.000048887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417140 RMS 0.000366812 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006380797 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38545 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748513 -1.164504 -0.496906 2 6 0 1.624129 -1.552210 0.136145 3 6 0 0.704864 -0.585431 0.760048 4 6 0 1.053155 0.854173 0.639857 5 6 0 2.296668 1.191029 -0.072201 6 6 0 3.094885 0.246924 -0.606982 7 1 0 -0.668227 -2.060898 1.478470 8 1 0 3.433448 -1.883035 -0.945695 9 1 0 1.355280 -2.604505 0.225843 10 6 0 -0.401507 -1.017333 1.392761 11 6 0 0.273262 1.834582 1.128173 12 1 0 2.537957 2.251944 -0.149227 13 1 0 4.013531 0.498038 -1.133776 14 1 0 0.503553 2.885312 1.019429 15 16 0 -2.115747 -0.140039 -0.735406 16 8 0 -3.234267 -0.802683 -0.184160 17 8 0 -1.679265 1.203413 -0.763898 18 1 0 -0.658853 1.664098 1.648084 19 1 0 -1.081821 -0.372974 1.930816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468149 1.472741 0.000000 4 C 2.870806 2.523969 1.486005 0.000000 5 C 2.435789 2.832150 2.526319 1.472013 0.000000 6 C 1.457469 2.439721 2.876418 2.468201 1.347024 7 H 4.047190 2.704718 2.139747 3.487703 4.665856 8 H 1.089420 2.133883 3.469655 3.958798 3.391921 9 H 2.130040 1.089794 2.187482 3.496447 3.921877 10 C 3.676292 2.443027 1.345705 2.487055 3.781948 11 C 4.214530 3.778799 2.485610 1.344577 2.439104 12 H 3.440542 3.922768 3.498244 2.186562 1.090731 13 H 2.184014 3.394916 3.963300 3.469356 2.134196 14 H 4.872384 4.661275 3.486239 2.138144 2.697687 15 S 4.976689 4.091516 3.223446 3.594683 4.656285 16 O 6.001865 4.926297 4.056536 4.669707 5.880363 17 O 5.028273 4.394992 3.347603 3.091701 4.035671 18 H 4.920581 4.224051 2.776457 2.145570 3.452287 19 H 4.603457 3.454506 2.146644 2.780393 4.227573 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441140 2.492349 0.000000 10 C 4.221619 1.080515 4.574352 2.639529 0.000000 11 C 3.673278 4.022919 5.301733 4.657301 2.942574 12 H 2.130684 5.615125 4.305150 5.012435 4.659008 13 H 1.088339 5.940609 2.457921 4.305883 5.307758 14 H 4.039963 5.103801 5.931537 5.611890 4.023574 15 S 5.226558 3.268984 5.820294 4.364129 2.870080 16 O 6.429511 3.306358 6.797465 4.947586 3.249197 17 O 4.871550 4.087314 5.974868 4.968731 3.348964 18 H 4.602635 3.728868 6.004729 4.929551 2.705826 19 H 4.926415 1.795764 5.562577 3.718350 1.080523 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570817 2.494562 0.000000 14 H 1.081153 2.430167 4.759760 0.000000 15 S 3.616548 5.265183 6.175264 4.369545 0.000000 16 O 4.580409 6.530738 7.424568 5.387136 1.412111 17 O 2.791177 4.388873 5.748242 3.282337 1.412866 18 H 1.080839 3.714228 5.561440 1.799377 3.325429 19 H 2.711787 4.931488 6.009409 3.736370 2.869146 16 17 18 19 16 O 0.000000 17 O 2.603565 0.000000 18 H 4.009350 2.659160 0.000000 19 H 3.048081 3.178588 2.099643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521887 0.6206643 0.5529869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3179561285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112496603500E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076203 -0.000075200 -0.000181465 2 6 -0.000014556 0.000042614 -0.000002315 3 6 0.000259592 0.000116463 0.000257793 4 6 0.000436043 0.000082920 0.000312581 5 6 0.000421358 -0.000062841 0.000201823 6 6 0.000146874 -0.000117457 -0.000038066 7 1 0.000021695 0.000022390 0.000046137 8 1 -0.000030552 -0.000004763 -0.000031058 9 1 -0.000014920 0.000009677 -0.000005757 10 6 0.000350883 0.000226309 0.000484135 11 6 0.000656322 0.000151824 0.000510968 12 1 0.000051165 -0.000013224 0.000027537 13 1 0.000008096 -0.000018092 -0.000010567 14 1 0.000070431 0.000005094 0.000056179 15 16 -0.001314309 0.000072191 -0.000961647 16 8 0.000044772 -0.000648247 -0.000175369 17 8 -0.001113811 0.000163695 -0.000586958 18 1 0.000057583 0.000020383 0.000050429 19 1 0.000039535 0.000026266 0.000045619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314309 RMS 0.000340836 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006706563 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65474 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747107 -1.166023 -0.500277 2 6 0 1.623862 -1.551527 0.136038 3 6 0 0.709555 -0.583192 0.764960 4 6 0 1.061333 0.855799 0.645738 5 6 0 2.304506 1.190055 -0.068356 6 6 0 3.097900 0.244576 -0.607788 7 1 0 -0.663666 -2.055995 1.488456 8 1 0 3.427982 -1.885639 -0.953433 9 1 0 1.351941 -2.603155 0.224395 10 6 0 -0.394910 -1.013047 1.401975 11 6 0 0.285709 1.837480 1.137927 12 1 0 2.549431 2.250290 -0.143069 13 1 0 4.015999 0.493851 -1.136434 14 1 0 0.519412 2.887695 1.031983 15 16 0 -2.124723 -0.139322 -0.742361 16 8 0 -3.234210 -0.812353 -0.186318 17 8 0 -1.695138 1.205802 -0.772134 18 1 0 -0.646223 1.668488 1.658638 19 1 0 -1.073496 -0.366805 1.939870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468224 1.472811 0.000000 4 C 2.871053 2.524173 1.486155 0.000000 5 C 2.435889 2.832194 2.526398 1.472120 0.000000 6 C 1.457533 2.439682 2.876426 2.468304 1.346994 7 H 4.047281 2.704868 2.139704 3.487742 4.665893 8 H 1.089398 2.133876 3.469739 3.959022 3.391969 9 H 2.130020 1.089803 2.187492 3.496619 3.921929 10 C 3.676171 2.442948 1.345513 2.486990 3.781848 11 C 4.214644 3.778862 2.485639 1.344448 2.439225 12 H 3.440621 3.922804 3.498325 2.186609 1.090719 13 H 2.184025 3.394860 3.963318 3.469466 2.134174 14 H 4.872686 4.661460 3.486332 2.138098 2.698015 15 S 4.984721 4.100950 3.240706 3.614974 4.673285 16 O 5.999983 4.924546 4.063340 4.682599 5.890749 17 O 5.043114 4.409467 3.368339 3.119454 4.061120 18 H 4.920371 4.223753 2.776123 2.145269 3.452276 19 H 4.603267 3.454434 2.146278 2.779754 4.227018 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441292 2.492400 0.000000 10 C 4.221431 1.080486 4.574261 2.639437 0.000000 11 C 3.673321 4.022851 5.301819 4.657320 2.942527 12 H 2.130651 5.615155 4.305165 5.012478 4.658934 13 H 1.088353 5.940626 2.457890 4.305869 5.307578 14 H 4.040238 5.103735 5.931810 5.612017 4.023514 15 S 5.238442 3.284032 5.824664 4.369472 2.890298 16 O 6.433533 3.310470 6.791554 4.940490 3.259536 17 O 4.891234 4.100430 5.986337 4.978545 3.367585 18 H 4.602463 3.728410 6.004488 4.929162 2.705487 19 H 4.925940 1.795856 5.562496 3.718449 1.080481 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570900 2.494529 0.000000 14 H 1.081107 2.430639 4.760109 0.000000 15 S 3.640523 5.283665 6.185845 4.393470 0.000000 16 O 4.600550 6.544628 7.427949 5.409648 1.411777 17 O 2.823314 4.416224 5.766860 3.314790 1.412370 18 H 1.080831 3.714411 5.561341 1.799408 3.349468 19 H 2.710982 4.930864 6.008938 3.735423 2.889842 16 17 18 19 16 O 0.000000 17 O 2.604779 0.000000 18 H 4.031886 2.687555 0.000000 19 H 3.063964 3.196013 2.098587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426095 0.6173155 0.5508718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9668397003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114130243524E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069577 -0.000070457 -0.000161158 2 6 -0.000017189 0.000041056 -0.000002458 3 6 0.000239452 0.000109642 0.000235776 4 6 0.000406551 0.000077811 0.000288437 5 6 0.000392271 -0.000060897 0.000182902 6 6 0.000139190 -0.000111847 -0.000030624 7 1 0.000019207 0.000021286 0.000041253 8 1 -0.000028303 -0.000004283 -0.000027501 9 1 -0.000014421 0.000009592 -0.000005483 10 6 0.000321030 0.000213696 0.000439580 11 6 0.000615101 0.000140272 0.000471992 12 1 0.000047495 -0.000012784 0.000024711 13 1 0.000007865 -0.000017205 -0.000009088 14 1 0.000065682 0.000004571 0.000051055 15 16 -0.001221476 0.000063457 -0.000891917 16 8 0.000060483 -0.000602858 -0.000165735 17 8 -0.001055442 0.000155542 -0.000531884 18 1 0.000054820 0.000019064 0.000047528 19 1 0.000037263 0.000024341 0.000042612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221476 RMS 0.000317205 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007087378 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92404 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745727 -1.167558 -0.503497 2 6 0 1.623533 -1.550824 0.135930 3 6 0 0.714215 -0.580925 0.769800 4 6 0 1.069539 0.857410 0.651560 5 6 0 2.312337 1.189042 -0.064608 6 6 0 3.100963 0.242176 -0.608515 7 1 0 -0.659313 -2.051028 1.498088 8 1 0 3.422574 -1.888269 -0.960878 9 1 0 1.348487 -2.601762 0.222927 10 6 0 -0.388420 -1.008710 1.410998 11 6 0 0.298216 1.840378 1.147617 12 1 0 2.560873 2.248576 -0.137128 13 1 0 4.018551 0.489585 -1.138950 14 1 0 0.535286 2.890053 1.044273 15 16 0 -2.133668 -0.138615 -0.749323 16 8 0 -3.233929 -0.822070 -0.188477 17 8 0 -1.711273 1.208280 -0.780158 18 1 0 -0.633371 1.672924 1.669427 19 1 0 -1.065104 -0.360638 1.949016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468292 1.472873 0.000000 4 C 2.871282 2.524357 1.486286 0.000000 5 C 2.435983 2.832231 2.526463 1.472217 0.000000 6 C 1.457591 2.439642 2.876425 2.468398 1.346968 7 H 4.047364 2.705007 2.139669 3.487771 4.665916 8 H 1.089378 2.133871 3.469813 3.959228 3.392016 9 H 2.130003 1.089811 2.187499 3.496771 3.921974 10 C 3.676057 2.442875 1.345339 2.486924 3.781747 11 C 4.214755 3.778918 2.485661 1.344335 2.439346 12 H 3.440693 3.922832 3.498392 2.186653 1.090707 13 H 2.184035 3.394806 3.963327 3.469568 2.134155 14 H 4.872971 4.661626 3.486408 2.138057 2.698327 15 S 4.992759 4.110300 3.257884 3.635254 4.690252 16 O 5.997906 4.922526 4.069924 4.695333 5.900931 17 O 5.058260 4.424116 3.389191 3.147354 4.086786 18 H 4.920187 4.223480 2.775816 2.144998 3.452277 19 H 4.603082 3.454358 2.145938 2.779160 4.226499 6 7 8 9 10 6 C 0.000000 7 H 4.882237 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441435 2.492449 0.000000 10 C 4.221249 1.080461 4.574177 2.639351 0.000000 11 C 3.673369 4.022776 5.301902 4.657330 2.942471 12 H 2.130620 5.615169 4.305180 5.012514 4.658855 13 H 1.088366 5.940631 2.457863 4.305854 5.307402 14 H 4.040503 5.103655 5.932068 5.612124 4.023440 15 S 5.250352 3.298773 5.829054 4.374673 2.910317 16 O 6.437384 3.314135 6.785456 4.933061 3.269569 17 O 4.911256 4.113407 5.998138 4.988460 3.386170 18 H 4.602316 3.727982 6.004273 4.928799 2.705170 19 H 4.925491 1.795946 5.562409 3.718527 1.080445 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570987 2.494498 0.000000 14 H 1.081064 2.431092 4.760446 0.000000 15 S 3.664540 5.302092 6.196471 4.417367 0.000000 16 O 4.620587 6.558295 7.431172 5.431990 1.411465 17 O 2.855505 4.443752 5.785857 3.347228 1.411913 18 H 1.080824 3.714595 5.561264 1.799438 3.373858 19 H 2.710231 4.930284 6.008491 3.734541 2.910697 16 17 18 19 16 O 0.000000 17 O 2.605934 0.000000 18 H 4.054591 2.716290 0.000000 19 H 3.079870 3.213631 2.097603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332071 0.6139982 0.5487535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6195675051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115650853512E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063703 -0.000066031 -0.000143274 2 6 -0.000018608 0.000039255 -0.000001578 3 6 0.000221438 0.000102665 0.000216822 4 6 0.000378864 0.000072685 0.000266566 5 6 0.000364581 -0.000058941 0.000165475 6 6 0.000130968 -0.000106248 -0.000025112 7 1 0.000017164 0.000020172 0.000037162 8 1 -0.000026248 -0.000003832 -0.000024371 9 1 -0.000013792 0.000009439 -0.000005067 10 6 0.000295141 0.000200945 0.000401428 11 6 0.000575922 0.000129027 0.000436145 12 1 0.000044009 -0.000012317 0.000022127 13 1 0.000007480 -0.000016316 -0.000007931 14 1 0.000061201 0.000004045 0.000046450 15 16 -0.001137512 0.000057527 -0.000830332 16 8 0.000075058 -0.000559881 -0.000157190 17 8 -0.000999256 0.000147594 -0.000481787 18 1 0.000052083 0.000017742 0.000044588 19 1 0.000035208 0.000022472 0.000039878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137512 RMS 0.000295616 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 42 Maximum DWI gradient std dev = 0.007542120 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19335 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744371 -1.169107 -0.506576 2 6 0 1.623161 -1.550111 0.135845 3 6 0 0.718852 -0.578645 0.774591 4 6 0 1.077761 0.858999 0.657328 5 6 0 2.320143 1.187989 -0.060962 6 6 0 3.104054 0.239731 -0.609186 7 1 0 -0.655118 -2.046021 1.507442 8 1 0 3.417222 -1.890920 -0.968049 9 1 0 1.344955 -2.600337 0.221479 10 6 0 -0.382006 -1.004345 1.419882 11 6 0 0.310759 1.843260 1.157231 12 1 0 2.572257 2.246805 -0.131411 13 1 0 4.021151 0.485254 -1.141370 14 1 0 0.551143 2.892375 1.056300 15 16 0 -2.142589 -0.137901 -0.756315 16 8 0 -3.233412 -0.831822 -0.190641 17 8 0 -1.727645 1.210847 -0.787961 18 1 0 -0.620342 1.677381 1.680398 19 1 0 -1.056636 -0.354493 1.958271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871493 2.524522 1.486400 0.000000 5 C 2.436071 2.832262 2.526515 1.472307 0.000000 6 C 1.457644 2.439600 2.876416 2.468484 1.346944 7 H 4.047440 2.705136 2.139639 3.487794 4.665929 8 H 1.089358 2.133867 3.469879 3.959417 3.392060 9 H 2.129988 1.089820 2.187504 3.496907 3.922012 10 C 3.675951 2.442807 1.345180 2.486857 3.781645 11 C 4.214864 3.778967 2.485675 1.344234 2.439467 12 H 3.440759 3.922853 3.498445 2.186694 1.090695 13 H 2.184042 3.394753 3.963328 3.469660 2.134138 14 H 4.873239 4.661774 3.486469 2.138019 2.698623 15 S 5.000813 4.119606 3.275022 3.655523 4.707173 16 O 5.995620 4.920247 4.076293 4.707880 5.910874 17 O 5.073685 4.438942 3.410161 3.175367 4.112619 18 H 4.920024 4.223228 2.775532 2.144756 3.452288 19 H 4.602903 3.454280 2.145623 2.778608 4.226013 6 7 8 9 10 6 C 0.000000 7 H 4.882228 0.000000 8 H 2.183239 4.768235 0.000000 9 H 3.442444 2.441568 2.492497 0.000000 10 C 4.221073 1.080438 4.574097 2.639271 0.000000 11 C 3.673422 4.022695 5.301984 4.657333 2.942408 12 H 2.130592 5.615171 4.305195 5.012543 4.658772 13 H 1.088379 5.940627 2.457840 4.305840 5.307232 14 H 4.040757 5.103562 5.932311 5.612214 4.023355 15 S 5.262273 3.313320 5.833473 4.379798 2.930223 16 O 6.441031 3.317434 6.779158 4.925335 3.279339 17 O 4.931566 4.126303 6.010245 4.998495 3.404759 18 H 4.602191 3.727579 6.004079 4.928459 2.704871 19 H 4.925066 1.796033 5.562316 3.718588 1.080415 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571078 2.494468 0.000000 14 H 1.081024 2.431526 4.760771 0.000000 15 S 3.688574 5.320441 6.207115 4.441208 0.000000 16 O 4.640471 6.571700 7.434195 5.454113 1.411173 17 O 2.887700 4.471401 5.805174 3.379601 1.411489 18 H 1.080819 3.714779 5.561205 1.799468 3.398537 19 H 2.709530 4.929744 6.008067 3.733718 2.931755 16 17 18 19 16 O 0.000000 17 O 2.607032 0.000000 18 H 4.077379 2.745281 0.000000 19 H 3.095807 3.231459 2.096682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239604 0.6107130 0.5466349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2761329413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117067431061E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058540 -0.000061916 -0.000127570 2 6 -0.000018984 0.000037236 0.000000131 3 6 0.000205387 0.000095548 0.000200632 4 6 0.000352858 0.000067513 0.000246625 5 6 0.000338322 -0.000057030 0.000149511 6 6 0.000122344 -0.000100661 -0.000021202 7 1 0.000015520 0.000019048 0.000033760 8 1 -0.000024391 -0.000003400 -0.000021629 9 1 -0.000013059 0.000009218 -0.000004541 10 6 0.000272806 0.000188119 0.000368909 11 6 0.000538396 0.000118170 0.000402700 12 1 0.000040715 -0.000011835 0.000019780 13 1 0.000006970 -0.000015428 -0.000007038 14 1 0.000056938 0.000003541 0.000042243 15 16 -0.001061508 0.000053899 -0.000775825 16 8 0.000088626 -0.000519100 -0.000149788 17 8 -0.000945097 0.000139991 -0.000435714 18 1 0.000049342 0.000016432 0.000041608 19 1 0.000033355 0.000020655 0.000037408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061508 RMS 0.000275818 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008075168 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46265 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743035 -1.170669 -0.509525 2 6 0 1.622763 -1.549394 0.135803 3 6 0 0.723479 -0.576366 0.779360 4 6 0 1.085987 0.860556 0.663043 5 6 0 2.327907 1.186897 -0.057421 6 6 0 3.107150 0.237246 -0.609823 7 1 0 -0.651029 -2.041000 1.516601 8 1 0 3.411921 -1.893586 -0.974972 9 1 0 1.341379 -2.598891 0.220093 10 6 0 -0.375637 -0.999976 1.428680 11 6 0 0.323308 1.846114 1.166751 12 1 0 2.583557 2.244981 -0.125917 13 1 0 4.023764 0.480870 -1.143733 14 1 0 0.566945 2.894650 1.068048 15 16 0 -2.151495 -0.137160 -0.763360 16 8 0 -3.232646 -0.841596 -0.192818 17 8 0 -1.744230 1.213503 -0.795529 18 1 0 -0.607188 1.681835 1.691488 19 1 0 -1.048076 -0.348390 1.967663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871688 2.524672 1.486501 0.000000 5 C 2.436154 2.832288 2.526557 1.472390 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 4.047509 2.705256 2.139615 3.487809 4.665933 8 H 1.089339 2.133864 3.469938 3.959590 3.392103 9 H 2.129977 1.089828 2.187507 3.497027 3.922046 10 C 3.675852 2.442743 1.345034 2.486790 3.781542 11 C 4.214968 3.779009 2.485682 1.344145 2.439586 12 H 3.440821 3.922869 3.498487 2.186734 1.090683 13 H 2.184049 3.394701 3.963322 3.469746 2.134123 14 H 4.873491 4.661905 3.486516 2.137983 2.698904 15 S 5.008892 4.128913 3.292167 3.675779 4.724037 16 O 5.993108 4.917719 4.082450 4.720212 5.920546 17 O 5.089363 4.453944 3.431252 3.203457 4.138576 18 H 4.919880 4.222993 2.775269 2.144537 3.452307 19 H 4.602730 3.454201 2.145331 2.778095 4.225558 6 7 8 9 10 6 C 0.000000 7 H 4.882212 0.000000 8 H 2.183269 4.768357 0.000000 9 H 3.442438 2.441693 2.492545 0.000000 10 C 4.220902 1.080418 4.574022 2.639196 0.000000 11 C 3.673479 4.022609 5.302062 4.657327 2.942339 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940615 2.457819 4.305826 5.307066 14 H 4.041000 5.103460 5.932539 5.612287 4.023261 15 S 5.274192 3.327797 5.837929 4.384914 2.950112 16 O 6.444439 3.320456 6.772645 4.917345 3.288896 17 O 4.952116 4.139182 6.022632 5.008674 3.423396 18 H 4.602083 3.727198 6.003905 4.928136 2.704587 19 H 4.924664 1.796116 5.562221 3.718636 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571171 2.494441 0.000000 14 H 1.080985 2.431943 4.761083 0.000000 15 S 3.712594 5.338693 6.217755 4.464957 0.000000 16 O 4.660152 6.584804 7.436978 5.475966 1.410899 17 O 2.919838 4.499119 5.824754 3.411848 1.411095 18 H 1.080814 3.714962 5.561161 1.799496 3.423435 19 H 2.708875 4.929240 6.007664 3.732950 2.953073 16 17 18 19 16 O 0.000000 17 O 2.608078 0.000000 18 H 4.100163 2.774428 0.000000 19 H 3.111796 3.249518 2.095822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148483 0.6074603 0.5445185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9365016193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118387866962E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054021 -0.000058098 -0.000113806 2 6 -0.000018497 0.000035031 0.000002462 3 6 0.000191097 0.000088305 0.000186846 4 6 0.000328414 0.000062297 0.000228314 5 6 0.000313481 -0.000055192 0.000134905 6 6 0.000113501 -0.000095120 -0.000018528 7 1 0.000014220 0.000017908 0.000030957 8 1 -0.000022720 -0.000002982 -0.000019226 9 1 -0.000012250 0.000008932 -0.000003932 10 6 0.000253682 0.000175279 0.000341343 11 6 0.000502257 0.000107781 0.000371118 12 1 0.000037610 -0.000011354 0.000017660 13 1 0.000006372 -0.000014544 -0.000006352 14 1 0.000052853 0.000003075 0.000038348 15 16 -0.000992635 0.000052167 -0.000727445 16 8 0.000101261 -0.000480365 -0.000143544 17 8 -0.000892917 0.000132832 -0.000392937 18 1 0.000046584 0.000015152 0.000038604 19 1 0.000031708 0.000018897 0.000035214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992635 RMS 0.000257607 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008699505 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73195 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741715 -1.172244 -0.512354 2 6 0 1.622357 -1.548683 0.135826 3 6 0 0.728109 -0.574102 0.784136 4 6 0 1.094206 0.862072 0.668707 5 6 0 2.335614 1.185765 -0.053986 6 6 0 3.110232 0.234726 -0.610446 7 1 0 -0.646987 -2.035992 1.525654 8 1 0 3.406665 -1.896261 -0.981671 9 1 0 1.337795 -2.597436 0.218804 10 6 0 -0.369275 -0.995627 1.437452 11 6 0 0.335829 1.848925 1.176150 12 1 0 2.594752 2.243105 -0.120645 13 1 0 4.026360 0.476444 -1.146077 14 1 0 0.582650 2.896869 1.079491 15 16 0 -2.160398 -0.136372 -0.770482 16 8 0 -3.231616 -0.851381 -0.195016 17 8 0 -1.761006 1.216253 -0.802842 18 1 0 -0.593960 1.686263 1.702629 19 1 0 -1.039403 -0.342354 1.977229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871869 2.524806 1.486589 0.000000 5 C 2.436232 2.832309 2.526589 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468634 1.346906 7 H 4.047572 2.705367 2.139593 3.487819 4.665928 8 H 1.089320 2.133862 3.469991 3.959749 3.392144 9 H 2.129967 1.089837 2.187509 3.497134 3.922075 10 C 3.675758 2.442682 1.344900 2.486723 3.781439 11 C 4.215068 3.779043 2.485683 1.344066 2.439704 12 H 3.440877 3.922880 3.498520 2.186771 1.090671 13 H 2.184053 3.394650 3.963310 3.469824 2.134110 14 H 4.873727 4.662020 3.486551 2.137951 2.699172 15 S 5.017009 4.138267 3.309368 3.696026 4.740837 16 O 5.990355 4.914951 4.088404 4.732302 5.929916 17 O 5.105272 4.469129 3.452472 3.231584 4.164614 18 H 4.919751 4.222773 2.775023 2.144340 3.452332 19 H 4.602564 3.454122 2.145059 2.777618 4.225129 6 7 8 9 10 6 C 0.000000 7 H 4.882189 0.000000 8 H 2.183298 4.768469 0.000000 9 H 3.442431 2.441810 2.492591 0.000000 10 C 4.220737 1.080399 4.573950 2.639125 0.000000 11 C 3.673537 4.022519 5.302136 4.657314 2.942266 12 H 2.130542 5.615144 4.305220 5.012584 4.658595 13 H 1.088403 5.940594 2.457800 4.305813 5.306904 14 H 4.041233 5.103351 5.932752 5.612345 4.023161 15 S 5.286101 3.342336 5.842431 4.390088 2.970086 16 O 6.447577 3.323299 6.765898 4.909121 3.298296 17 O 4.972863 4.152111 6.035275 5.019019 3.442128 18 H 4.601991 3.726837 6.003745 4.927829 2.704318 19 H 4.924282 1.796196 5.562125 3.718672 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571265 2.494414 0.000000 14 H 1.080949 2.432342 4.761381 0.000000 15 S 3.736567 5.356832 6.228370 4.488571 0.000000 16 O 4.679574 6.597571 7.439480 5.497488 1.410641 17 O 2.951847 4.526858 5.844548 3.443889 1.410729 18 H 1.080809 3.715143 5.561129 1.799522 3.448479 19 H 2.708264 4.928768 6.007281 3.732232 2.974722 16 17 18 19 16 O 0.000000 17 O 2.609072 0.000000 18 H 4.122854 2.803621 0.000000 19 H 3.127867 3.267837 2.095021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058504 0.6042401 0.5424068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6006166430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119619211528E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050047 -0.000054571 -0.000101727 2 6 -0.000017331 0.000032662 0.000005210 3 6 0.000178367 0.000080977 0.000175132 4 6 0.000305424 0.000057044 0.000211370 5 6 0.000290048 -0.000053447 0.000121572 6 6 0.000104617 -0.000089670 -0.000016798 7 1 0.000013231 0.000016753 0.000028676 8 1 -0.000021219 -0.000002576 -0.000017114 9 1 -0.000011393 0.000008589 -0.000003271 10 6 0.000237487 0.000162496 0.000318142 11 6 0.000467343 0.000097922 0.000341028 12 1 0.000034688 -0.000010879 0.000015751 13 1 0.000005717 -0.000013672 -0.000005824 14 1 0.000048927 0.000002661 0.000034708 15 16 -0.000930239 0.000052002 -0.000684323 16 8 0.000113055 -0.000443579 -0.000138464 17 8 -0.000842730 0.000126173 -0.000352948 18 1 0.000043805 0.000013918 0.000035598 19 1 0.000030250 0.000017196 0.000033280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930239 RMS 0.000240830 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009423213 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00125 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740409 -1.173832 -0.515074 2 6 0 1.621959 -1.547988 0.135933 3 6 0 0.732758 -0.571871 0.788945 4 6 0 1.102405 0.863538 0.674319 5 6 0 2.343248 1.184593 -0.050658 6 6 0 3.113283 0.232175 -0.611071 7 1 0 -0.642929 -2.031024 1.534692 8 1 0 3.401447 -1.898942 -0.988174 9 1 0 1.334235 -2.595985 0.217646 10 6 0 -0.362879 -0.991322 1.446261 11 6 0 0.348285 1.851682 1.185394 12 1 0 2.605823 2.241179 -0.115592 13 1 0 4.028912 0.471987 -1.148431 14 1 0 0.598207 2.899025 1.090590 15 16 0 -2.169310 -0.135517 -0.777704 16 8 0 -3.230311 -0.861168 -0.197249 17 8 0 -1.777950 1.219104 -0.809875 18 1 0 -0.580719 1.690647 1.713747 19 1 0 -1.030587 -0.336408 1.987013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872035 2.524926 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876357 2.468699 1.346891 7 H 4.047628 2.705470 2.139575 3.487825 4.665917 8 H 1.089302 2.133861 3.470039 3.959895 3.392183 9 H 2.129959 1.089845 2.187509 3.497227 3.922100 10 C 3.675669 2.442625 1.344777 2.486656 3.781336 11 C 4.215161 3.779070 2.485679 1.343996 2.439818 12 H 3.440930 3.922886 3.498544 2.186806 1.090659 13 H 2.184057 3.394601 3.963294 3.469895 2.134098 14 H 4.873946 4.662120 3.486576 2.137921 2.699425 15 S 5.025178 4.147713 3.326678 3.716262 4.757569 16 O 5.987342 4.911950 4.094164 4.744119 5.938955 17 O 5.121388 4.484498 3.473826 3.259709 4.190689 18 H 4.919631 4.222563 2.774792 2.144161 3.452362 19 H 4.602404 3.454044 2.144806 2.777173 4.224726 6 7 8 9 10 6 C 0.000000 7 H 4.882160 0.000000 8 H 2.183324 4.768571 0.000000 9 H 3.442422 2.441919 2.492637 0.000000 10 C 4.220576 1.080383 4.573882 2.639059 0.000000 11 C 3.673595 4.022427 5.302205 4.657293 2.942190 12 H 2.130519 5.615117 4.305231 5.012598 4.658502 13 H 1.088414 5.940565 2.457784 4.305800 5.306744 14 H 4.041453 5.103237 5.932950 5.612389 4.023057 15 S 5.297994 3.357076 5.846990 4.395389 2.990253 16 O 6.450413 3.326068 6.758901 4.900694 3.307601 17 O 4.993766 4.165165 6.048152 5.029552 3.461005 18 H 4.601909 3.726495 6.003596 4.927533 2.704064 19 H 4.923919 1.796273 5.562029 3.718700 1.080351 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571358 2.494390 0.000000 14 H 1.080914 2.432726 4.761666 0.000000 15 S 3.760452 5.374846 6.238947 4.511997 0.000000 16 O 4.698681 6.609968 7.441664 5.518616 1.410397 17 O 2.983643 4.554572 5.864507 3.475633 1.410388 18 H 1.080804 3.715322 5.561106 1.799547 3.473589 19 H 2.707697 4.928324 6.006916 3.731564 2.996782 16 17 18 19 16 O 0.000000 17 O 2.610018 0.000000 18 H 4.145359 2.832734 0.000000 19 H 3.144067 3.286450 2.094280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969470 0.6010525 0.5403016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2684108979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120767912935E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046529 -0.000051329 -0.000091106 2 6 -0.000015654 0.000030170 0.000008203 3 6 0.000167018 0.000073592 0.000165194 4 6 0.000283806 0.000051769 0.000195561 5 6 0.000267997 -0.000051802 0.000109403 6 6 0.000095880 -0.000084366 -0.000015714 7 1 0.000012516 0.000015582 0.000026853 8 1 -0.000019870 -0.000002183 -0.000015257 9 1 -0.000010513 0.000008199 -0.000002594 10 6 0.000223947 0.000149851 0.000298764 11 6 0.000433572 0.000088656 0.000312220 12 1 0.000031948 -0.000010415 0.000014030 13 1 0.000005036 -0.000012818 -0.000005410 14 1 0.000045144 0.000002309 0.000031276 15 16 -0.000873764 0.000053085 -0.000645697 16 8 0.000124094 -0.000408657 -0.000134530 17 8 -0.000794628 0.000120063 -0.000315417 18 1 0.000041014 0.000012739 0.000032622 19 1 0.000028987 0.000015554 0.000031600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873764 RMS 0.000225371 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010259120 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27055 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739114 -1.175435 -0.517693 2 6 0 1.621586 -1.547318 0.136139 3 6 0 0.737440 -0.569688 0.793814 4 6 0 1.110570 0.864944 0.679875 5 6 0 2.350797 1.183378 -0.047439 6 6 0 3.116287 0.229596 -0.611712 7 1 0 -0.638787 -2.026127 1.543809 8 1 0 3.396262 -1.901623 -0.994502 9 1 0 1.330729 -2.594553 0.216646 10 6 0 -0.356406 -0.987090 1.455172 11 6 0 0.360634 1.854374 1.194442 12 1 0 2.616749 2.239205 -0.110754 13 1 0 4.031398 0.467510 -1.150818 14 1 0 0.613560 2.901109 1.101298 15 16 0 -2.178241 -0.134573 -0.785048 16 8 0 -3.228714 -0.870948 -0.199531 17 8 0 -1.795041 1.222063 -0.816600 18 1 0 -0.567525 1.694967 1.724761 19 1 0 -1.021592 -0.330582 1.997067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473096 0.000000 4 C 2.872189 2.525033 1.486734 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 4.047677 2.705565 2.139558 3.487825 4.665899 8 H 1.089284 2.133860 3.470081 3.960028 3.392220 9 H 2.129953 1.089853 2.187508 3.497308 3.922121 10 C 3.675584 2.442571 1.344662 2.486591 3.781232 11 C 4.215248 3.779089 2.485671 1.343933 2.439929 12 H 3.440979 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469960 2.134088 14 H 4.874148 4.662205 3.486592 2.137893 2.699665 15 S 5.033414 4.157298 3.344148 3.736484 4.774228 16 O 5.984055 4.908723 4.099740 4.755635 5.947633 17 O 5.137694 4.500058 3.495320 3.287787 4.216762 18 H 4.919519 4.222362 2.774573 2.143999 3.452394 19 H 4.602251 3.453968 2.144571 2.776760 4.224345 6 7 8 9 10 6 C 0.000000 7 H 4.882125 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442413 2.442020 2.492681 0.000000 10 C 4.220418 1.080368 4.573816 2.638997 0.000000 11 C 3.673652 4.022336 5.302266 4.657265 2.942115 12 H 2.130499 5.615083 4.305242 5.012609 4.658407 13 H 1.088424 5.940528 2.457768 4.305787 5.306587 14 H 4.041661 5.103121 5.933131 5.612418 4.022953 15 S 5.309868 3.372162 5.851618 4.400882 3.010723 16 O 6.452917 3.328873 6.751636 4.892089 3.316878 17 O 5.014789 4.178420 6.061245 5.040296 3.480082 18 H 4.601835 3.726173 6.003454 4.927246 2.703827 19 H 4.923573 1.796346 5.561933 3.718720 1.080336 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571449 2.494367 0.000000 14 H 1.080880 2.433096 4.761937 0.000000 15 S 3.784201 5.392720 6.249473 4.535176 0.000000 16 O 4.717410 6.621962 7.443497 5.539281 1.410167 17 O 3.015135 4.582214 5.884593 3.506977 1.410071 18 H 1.080799 3.715496 5.561088 1.799568 3.498681 19 H 2.707173 4.927904 6.006567 3.730945 3.019342 16 17 18 19 16 O 0.000000 17 O 2.610917 0.000000 18 H 4.167583 2.861634 0.000000 19 H 3.160447 3.305397 2.093603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881204 0.5978977 0.5382048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9398187667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121840015525E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 -0.000043383 -0.000048373 -0.000081743 2 6 -0.000013611 0.000027582 0.000011288 3 6 0.000156866 0.000066192 0.000156780 4 6 0.000263506 0.000046509 0.000180741 5 6 0.000247316 -0.000050256 0.000098320 6 6 0.000087429 -0.000079262 -0.000015080 7 1 0.000012041 0.000014399 0.000025424 8 1 -0.000018657 -0.000001806 -0.000013617 9 1 -0.000009631 0.000007771 -0.000001921 10 6 0.000212831 0.000137435 0.000282721 11 6 0.000400931 0.000080019 0.000284562 12 1 0.000029385 -0.000009960 0.000012486 13 1 0.000004360 -0.000011991 -0.000005072 14 1 0.000041506 0.000002025 0.000028031 15 16 -0.000822730 0.000055158 -0.000610893 16 8 0.000134450 -0.000375557 -0.000131712 17 8 -0.000748745 0.000114516 -0.000280172 18 1 0.000038223 0.000011628 0.000029705 19 1 0.000027912 0.000013972 0.000030153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822730 RMS 0.000211148 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011215996 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53985 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737829 -1.177054 -0.520221 2 6 0 1.621253 -1.546686 0.136460 3 6 0 0.742169 -0.567571 0.798769 4 6 0 1.118684 0.866279 0.685366 5 6 0 2.358246 1.182118 -0.044329 6 6 0 3.119232 0.226992 -0.612379 7 1 0 -0.634492 -2.021334 1.553101 8 1 0 3.391107 -1.904301 -1.000678 9 1 0 1.327305 -2.593152 0.215828 10 6 0 -0.349811 -0.982957 1.464250 11 6 0 0.372830 1.856988 1.203249 12 1 0 2.627512 2.237182 -0.106127 13 1 0 4.033799 0.463022 -1.153254 14 1 0 0.628647 2.903115 1.111558 15 16 0 -2.187205 -0.133518 -0.792535 16 8 0 -3.226813 -0.880711 -0.201878 17 8 0 -1.812259 1.225139 -0.822985 18 1 0 -0.554442 1.699206 1.735591 19 1 0 -1.012380 -0.324903 2.007450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872330 2.525128 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468810 1.346865 7 H 4.047719 2.705651 2.139543 3.487822 4.665873 8 H 1.089266 2.133860 3.470120 3.960148 3.392254 9 H 2.129948 1.089860 2.187506 3.497378 3.922140 10 C 3.675502 2.442520 1.344556 2.486527 3.781129 11 C 4.215326 3.779099 2.485659 1.343877 2.440036 12 H 3.441024 3.922889 3.498570 2.186869 1.090634 13 H 2.184060 3.394506 3.963249 3.470019 2.134078 14 H 4.874333 4.662275 3.486601 2.137867 2.699892 15 S 5.041734 4.167064 3.361827 3.756686 4.790808 16 O 5.980478 4.905277 4.105140 4.766815 5.955919 17 O 5.154173 4.515811 3.516959 3.315770 4.242790 18 H 4.919411 4.222165 2.774368 2.143850 3.452427 19 H 4.602103 3.453893 2.144351 2.776375 4.223983 6 7 8 9 10 6 C 0.000000 7 H 4.882082 0.000000 8 H 2.183370 4.768746 0.000000 9 H 3.442404 2.442115 2.492726 0.000000 10 C 4.220264 1.080354 4.573752 2.638939 0.000000 11 C 3.673706 4.022248 5.302319 4.657227 2.942044 12 H 2.130479 5.615040 4.305251 5.012616 4.658308 13 H 1.088434 5.940482 2.457754 4.305774 5.306431 14 H 4.041857 5.103007 5.933294 5.612433 4.022851 15 S 5.321720 3.387739 5.856327 4.406628 3.031608 16 O 6.455061 3.331832 6.744085 4.883331 3.326196 17 O 5.035897 4.191958 6.074536 5.051271 3.499413 18 H 4.601767 3.725873 6.003315 4.926965 2.703609 19 H 4.923242 1.796416 5.561837 3.718735 1.080324 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571536 2.494345 0.000000 14 H 1.080847 2.433451 4.762193 0.000000 15 S 3.807762 5.410442 6.259942 4.558040 0.000000 16 O 4.735696 6.633517 7.444946 5.559409 1.409950 17 O 3.046223 4.609738 5.904768 3.537807 1.409773 18 H 1.080795 3.715667 5.561073 1.799587 3.523665 19 H 2.706694 4.927505 6.006230 3.730374 3.042492 16 17 18 19 16 O 0.000000 17 O 2.611770 0.000000 18 H 4.189430 2.890182 0.000000 19 H 3.177069 3.324725 2.092996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793547 0.5947760 0.5361181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6147905603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122841307623E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040548 -0.000045704 -0.000073458 2 6 -0.000011318 0.000024929 0.000014335 3 6 0.000147756 0.000058831 0.000149685 4 6 0.000244465 0.000041293 0.000166790 5 6 0.000227985 -0.000048808 0.000088235 6 6 0.000079398 -0.000074401 -0.000014711 7 1 0.000011776 0.000013214 0.000024336 8 1 -0.000017563 -0.000001447 -0.000012168 9 1 -0.000008767 0.000007316 -0.000001278 10 6 0.000203909 0.000125335 0.000269545 11 6 0.000369473 0.000072041 0.000258040 12 1 0.000026995 -0.000009517 0.000011105 13 1 0.000003709 -0.000011199 -0.000004781 14 1 0.000038011 0.000001810 0.000024955 15 16 -0.000776695 0.000057987 -0.000579317 16 8 0.000144187 -0.000344243 -0.000129959 17 8 -0.000705249 0.000109518 -0.000247154 18 1 0.000035459 0.000010590 0.000026887 19 1 0.000027017 0.000012453 0.000028912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776695 RMS 0.000198098 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012306969 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80914 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736554 -1.178690 -0.522663 2 6 0 1.620974 -1.546100 0.136908 3 6 0 0.746960 -0.565536 0.803831 4 6 0 1.126731 0.867536 0.690783 5 6 0 2.365580 1.180812 -0.041331 6 6 0 3.122108 0.224367 -0.613078 7 1 0 -0.629973 -2.016677 1.562662 8 1 0 3.385980 -1.906973 -1.006719 9 1 0 1.323988 -2.591797 0.215208 10 6 0 -0.343046 -0.978953 1.473560 11 6 0 0.384826 1.859515 1.211766 12 1 0 2.638092 2.235112 -0.101709 13 1 0 4.036103 0.458533 -1.155746 14 1 0 0.643401 2.905038 1.121305 15 16 0 -2.196210 -0.132330 -0.800179 16 8 0 -3.224593 -0.890447 -0.204309 17 8 0 -1.829583 1.228343 -0.829000 18 1 0 -0.541537 1.703348 1.746154 19 1 0 -1.002908 -0.319403 2.018219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468608 1.473157 0.000000 4 C 2.872459 2.525212 1.486843 0.000000 5 C 2.436504 2.832359 2.526650 1.472712 0.000000 6 C 1.457874 2.439352 2.876266 2.468857 1.346854 7 H 4.047753 2.705731 2.139528 3.487816 4.665841 8 H 1.089249 2.133860 3.470154 3.960255 3.392287 9 H 2.129945 1.089868 2.187503 3.497437 3.922155 10 C 3.675423 2.442472 1.344457 2.486464 3.781023 11 C 4.215395 3.779100 2.485644 1.343826 2.440139 12 H 3.441067 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394459 3.963220 3.470072 2.134069 14 H 4.874500 4.662330 3.486603 2.137843 2.700108 15 S 5.050153 4.177053 3.379758 3.776855 4.807299 16 O 5.976597 4.901615 4.110371 4.777626 5.963784 17 O 5.170808 4.531761 3.538745 3.343608 4.268733 18 H 4.919304 4.221972 2.774173 2.143713 3.452460 19 H 4.601960 3.453821 2.144146 2.776017 4.223637 6 7 8 9 10 6 C 0.000000 7 H 4.882032 0.000000 8 H 2.183391 4.768819 0.000000 9 H 3.442393 2.442204 2.492769 0.000000 10 C 4.220111 1.080341 4.573690 2.638885 0.000000 11 C 3.673756 4.022165 5.302362 4.657180 2.941978 12 H 2.130461 5.614988 4.305259 5.012619 4.658205 13 H 1.088442 5.940426 2.457740 4.305762 5.306275 14 H 4.042039 5.102897 5.933438 5.612433 4.022754 15 S 5.333549 3.403950 5.861131 4.412684 3.053011 16 O 6.456820 3.335061 6.736235 4.874441 3.335625 17 O 5.057058 4.205861 6.088012 5.062495 3.519053 18 H 4.601702 3.725598 6.003176 4.926688 2.703414 19 H 4.922923 1.796483 5.561742 3.718746 1.080314 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571618 2.494326 0.000000 14 H 1.080816 2.433795 4.762434 0.000000 15 S 3.831072 5.427994 6.270348 4.580513 0.000000 16 O 4.753469 6.644601 7.445984 5.578919 1.409743 17 O 3.076802 4.637096 5.925001 3.568003 1.409496 18 H 1.080790 3.715833 5.561059 1.799603 3.548446 19 H 2.706262 4.927122 6.005903 3.729854 3.066322 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 4.210805 2.918238 0.000000 19 H 3.193996 3.344483 2.092464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706369 0.5916883 0.5340433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2933075745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123777413831E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000037968 -0.000043313 -0.000066109 2 6 -0.000008898 0.000022258 0.000017273 3 6 0.000139548 0.000051564 0.000143710 4 6 0.000226664 0.000036158 0.000153649 5 6 0.000209992 -0.000047450 0.000079101 6 6 0.000071873 -0.000069837 -0.000014492 7 1 0.000011688 0.000012034 0.000023524 8 1 -0.000016579 -0.000001112 -0.000010889 9 1 -0.000007933 0.000006844 -0.000000671 10 6 0.000196942 0.000113654 0.000258803 11 6 0.000339274 0.000064732 0.000232694 12 1 0.000024776 -0.000009085 0.000009868 13 1 0.000003101 -0.000010447 -0.000004525 14 1 0.000034673 0.000001661 0.000022048 15 16 -0.000735244 0.000061379 -0.000550443 16 8 0.000153350 -0.000314695 -0.000129193 17 8 -0.000664295 0.000105023 -0.000216383 18 1 0.000032735 0.000009630 0.000024180 19 1 0.000026299 0.000011000 0.000027855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735244 RMS 0.000186173 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013534124 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07844 # 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 2.735290 -1.180345 -0.525022 2 6 0 1.620762 -1.545574 0.137490 3 6 0 0.751826 -0.563602 0.809019 4 6 0 1.134689 0.868703 0.696113 5 6 0 2.372785 1.179458 -0.038447 6 6 0 3.124906 0.221723 -0.613813 7 1 0 -0.625159 -2.012190 1.572577 8 1 0 3.380881 -1.909636 -1.012640 9 1 0 1.320801 -2.590502 0.214800 10 6 0 -0.336069 -0.975106 1.483160 11 6 0 0.396569 1.861945 1.219941 12 1 0 2.648467 2.232996 -0.097499 13 1 0 4.038299 0.454050 -1.158297 14 1 0 0.657752 2.906874 1.130476 15 16 0 -2.205263 -0.130988 -0.807991 16 8 0 -3.222042 -0.900145 -0.206843 17 8 0 -1.846992 1.231685 -0.834617 18 1 0 -0.528877 1.707379 1.756369 19 1 0 -0.993135 -0.314113 2.029432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872576 2.525284 1.486886 0.000000 5 C 2.436563 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439312 2.876230 2.468898 1.346845 7 H 4.047779 2.705803 2.139513 3.487807 4.665800 8 H 1.089231 2.133860 3.470184 3.960351 3.392317 9 H 2.129944 1.089875 2.187499 3.497485 3.922168 10 C 3.675346 2.442427 1.344364 2.486404 3.780916 11 C 4.215453 3.779092 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963188 3.470119 2.134062 14 H 4.874648 4.662370 3.486601 2.137821 2.700311 15 S 5.058684 4.187297 3.397977 3.796971 4.823690 16 O 5.972399 4.897743 4.115441 4.788032 5.971197 17 O 5.187587 4.547909 3.560681 3.371248 4.294547 18 H 4.919195 4.221778 2.773991 2.143588 3.452492 19 H 4.601820 3.453751 2.143954 2.775685 4.223304 6 7 8 9 10 6 C 0.000000 7 H 4.881973 0.000000 8 H 2.183409 4.768881 0.000000 9 H 3.442383 2.442287 2.492813 0.000000 10 C 4.219958 1.080329 4.573629 2.638837 0.000000 11 C 3.673800 4.022089 5.302392 4.657124 2.941922 12 H 2.130445 5.614925 4.305266 5.012620 4.658096 13 H 1.088451 5.940358 2.457728 4.305750 5.306117 14 H 4.042206 5.102793 5.933561 5.612418 4.022665 15 S 5.345354 3.420929 5.866044 4.419099 3.075028 16 O 6.458170 3.338679 6.728073 4.865440 3.345231 17 O 5.078243 4.220212 6.101660 5.073983 3.539055 18 H 4.601637 3.725351 6.003033 4.926410 2.703247 19 H 4.922614 1.796548 5.561646 3.718755 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571694 2.494308 0.000000 14 H 1.080785 2.434128 4.762659 0.000000 15 S 3.854065 5.445357 6.280688 4.602511 0.000000 16 O 4.770660 6.655179 7.446587 5.597733 1.409547 17 O 3.106767 4.664239 5.945262 3.597442 1.409235 18 H 1.080784 3.715994 5.561043 1.799616 3.572926 19 H 2.705879 4.926750 6.005582 3.729384 3.090916 16 17 18 19 16 O 0.000000 17 O 2.613343 0.000000 18 H 4.231609 2.945661 0.000000 19 H 3.211290 3.364720 2.092015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619573 0.5886358 0.5319825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9753973384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000479 0.000095 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124653828775E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035612 -0.000041196 -0.000059568 2 6 -0.000006445 0.000019598 0.000020019 3 6 0.000132099 0.000044443 0.000138707 4 6 0.000210071 0.000031144 0.000141308 5 6 0.000193308 -0.000046176 0.000070824 6 6 0.000064927 -0.000065594 -0.000014322 7 1 0.000011752 0.000010874 0.000022947 8 1 -0.000015685 -0.000000801 -0.000009749 9 1 -0.000007137 0.000006365 -0.000000111 10 6 0.000191687 0.000102498 0.000250043 11 6 0.000310436 0.000058086 0.000208576 12 1 0.000022722 -0.000008663 0.000008763 13 1 0.000002542 -0.000009739 -0.000004292 14 1 0.000031498 0.000001569 0.000019309 15 16 -0.000697893 0.000065156 -0.000523783 16 8 0.000161956 -0.000286896 -0.000129338 17 8 -0.000626052 0.000100965 -0.000187900 18 1 0.000030084 0.000008749 0.000021622 19 1 0.000025742 0.000009618 0.000026943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697893 RMS 0.000175319 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014900880 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34772 # 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 2.734041 -1.182021 -0.527303 2 6 0 1.620628 -1.545117 0.138215 3 6 0 0.756775 -0.561785 0.814349 4 6 0 1.142539 0.869772 0.701342 5 6 0 2.379845 1.178055 -0.035678 6 6 0 3.127618 0.219061 -0.614585 7 1 0 -0.619987 -2.007905 1.582927 8 1 0 3.375813 -1.912286 -1.018450 9 1 0 1.317764 -2.589281 0.214612 10 6 0 -0.328839 -0.971445 1.493103 11 6 0 0.408008 1.864270 1.227722 12 1 0 2.658617 2.230835 -0.093495 13 1 0 4.040381 0.449582 -1.160904 14 1 0 0.671631 2.908617 1.139005 15 16 0 -2.214367 -0.129472 -0.815974 16 8 0 -3.219146 -0.909794 -0.209498 17 8 0 -1.864467 1.235175 -0.839811 18 1 0 -0.516527 1.711282 1.766158 19 1 0 -0.983022 -0.309064 2.041139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468664 1.473208 0.000000 4 C 2.872682 2.525346 1.486924 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346836 7 H 4.047796 2.705868 2.139497 3.487795 4.665749 8 H 1.089213 2.133861 3.470211 3.960435 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675270 2.442384 1.344278 2.486346 3.780805 11 C 4.215499 3.779072 2.485610 1.343740 2.440331 12 H 3.441143 3.922871 3.498559 2.186950 1.090597 13 H 2.184057 3.394369 3.963151 3.470160 2.134054 14 H 4.874776 4.662395 3.486595 2.137801 2.700504 15 S 5.067340 4.197823 3.416509 3.817009 4.839966 16 O 5.967876 4.893665 4.120354 4.797998 5.978129 17 O 5.204495 4.564257 3.582767 3.398640 4.320194 18 H 4.919081 4.221583 2.773820 2.143472 3.452523 19 H 4.601684 3.453685 2.143775 2.775377 4.222981 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768933 0.000000 9 H 3.442373 2.442368 2.492856 0.000000 10 C 4.219804 1.080317 4.573568 2.638794 0.000000 11 C 3.673839 4.022024 5.302408 4.657055 2.941878 12 H 2.130430 5.614851 4.305272 5.012618 4.657980 13 H 1.088458 5.940276 2.457716 4.305739 5.305955 14 H 4.042359 5.102699 5.933660 5.612386 4.022587 15 S 5.357130 3.438791 5.871076 4.425915 3.097737 16 O 6.459089 3.342793 6.719589 4.856346 3.355075 17 O 5.099424 4.235086 6.115468 5.085751 3.559468 18 H 4.601572 3.725135 6.002883 4.926131 2.703111 19 H 4.922311 1.796612 5.561551 3.718764 1.080299 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571763 2.494293 0.000000 14 H 1.080755 2.434453 4.762868 0.000000 15 S 3.876667 5.462509 6.290959 4.623949 0.000000 16 O 4.787199 6.665216 7.446732 5.615769 1.409360 17 O 3.136015 4.691121 5.965525 3.626005 1.408992 18 H 1.080779 3.716152 5.561025 1.799625 3.597004 19 H 2.705548 4.926386 6.005265 3.728967 3.116337 16 17 18 19 16 O 0.000000 17 O 2.614066 0.000000 18 H 4.251753 2.972321 0.000000 19 H 3.229008 3.385482 2.091658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533099 0.5856204 0.5299378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6611401543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475894230E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000033451 -0.000039341 -0.000053726 2 6 -0.000004013 0.000016980 0.000022561 3 6 0.000125261 0.000037547 0.000134523 4 6 0.000194643 0.000026309 0.000129736 5 6 0.000177898 -0.000044972 0.000063373 6 6 0.000058577 -0.000061699 -0.000014167 7 1 0.000011929 0.000009753 0.000022540 8 1 -0.000014878 -0.000000520 -0.000008738 9 1 -0.000006392 0.000005885 0.000000395 10 6 0.000187892 0.000091956 0.000242826 11 6 0.000283076 0.000052072 0.000185775 12 1 0.000020831 -0.000008252 0.000007782 13 1 0.000002046 -0.000009082 -0.000004070 14 1 0.000028498 0.000001518 0.000016743 15 16 -0.000664157 0.000069143 -0.000498886 16 8 0.000170000 -0.000260834 -0.000130276 17 8 -0.000590609 0.000097277 -0.000161761 18 1 0.000027521 0.000007946 0.000019220 19 1 0.000025327 0.000008315 0.000026149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664157 RMS 0.000165475 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016406660 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61701 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732807 -1.183720 -0.529505 2 6 0 1.620582 -1.544739 0.139088 3 6 0 0.761815 -0.560100 0.819831 4 6 0 1.150259 0.870736 0.706456 5 6 0 2.386746 1.176602 -0.033027 6 6 0 3.130240 0.216385 -0.615392 7 1 0 -0.614399 -2.003853 1.593773 8 1 0 3.370779 -1.914922 -1.024158 9 1 0 1.314891 -2.588148 0.214650 10 6 0 -0.321322 -0.967993 1.503428 11 6 0 0.419092 1.866480 1.235063 12 1 0 2.668522 2.228630 -0.089694 13 1 0 4.042347 0.445137 -1.163560 14 1 0 0.684969 2.910267 1.146831 15 16 0 -2.223522 -0.127765 -0.824122 16 8 0 -3.215897 -0.919379 -0.212293 17 8 0 -1.881987 1.238819 -0.844564 18 1 0 -0.504552 1.715048 1.775451 19 1 0 -0.972536 -0.304283 2.053379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872777 2.525397 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876149 2.468963 1.346829 7 H 4.047804 2.705926 2.139479 3.487781 4.665688 8 H 1.089195 2.133862 3.470235 3.960508 3.392371 9 H 2.129945 1.089889 2.187490 3.497550 3.922188 10 C 3.675195 2.442346 1.344197 2.486291 3.780690 11 C 4.215530 3.779041 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498541 2.186974 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134047 14 H 4.874882 4.662403 3.486586 2.137782 2.700687 15 S 5.076123 4.208648 3.435364 3.836935 4.856107 16 O 5.963018 4.889384 4.125113 4.807487 5.984554 17 O 5.221521 4.580803 3.604998 3.425736 4.345636 18 H 4.918960 4.221385 2.773661 2.143365 3.452553 19 H 4.601550 3.453621 2.143608 2.775091 4.222664 6 7 8 9 10 6 C 0.000000 7 H 4.881822 0.000000 8 H 2.183441 4.768974 0.000000 9 H 3.442363 2.442446 2.492900 0.000000 10 C 4.219648 1.080307 4.573508 2.638758 0.000000 11 C 3.673870 4.021972 5.302408 4.656974 2.941848 12 H 2.130416 5.614762 4.305277 5.012613 4.657854 13 H 1.088464 5.940178 2.457705 4.305728 5.305786 14 H 4.042497 5.102616 5.933736 5.612337 4.022522 15 S 5.368871 3.457629 5.876235 4.433159 3.121192 16 O 6.459559 3.347500 6.710777 4.847176 3.365209 17 O 5.120577 4.250552 6.129428 5.097808 3.580330 18 H 4.601504 3.724956 6.002723 4.925847 2.703012 19 H 4.922012 1.796674 5.561454 3.718775 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571825 2.494279 0.000000 14 H 1.080725 2.434771 4.763062 0.000000 15 S 3.898803 5.479423 6.301154 4.644740 0.000000 16 O 4.803020 6.674682 7.446403 5.632953 1.409183 17 O 3.164454 4.717700 5.985768 3.653581 1.408765 18 H 1.080773 3.716307 5.561003 1.799631 3.620580 19 H 2.705270 4.926025 6.004946 3.728604 3.142632 16 17 18 19 16 O 0.000000 17 O 2.614747 0.000000 18 H 4.271150 2.998099 0.000000 19 H 3.247196 3.406808 2.091399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446933 0.5826447 0.5279115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3506771274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126248725430E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 -0.000031478 -0.000037732 -0.000048494 2 6 -0.000001687 0.000014445 0.000024867 3 6 0.000118912 0.000030934 0.000131012 4 6 0.000180323 0.000021697 0.000118938 5 6 0.000163735 -0.000043830 0.000056685 6 6 0.000052838 -0.000058165 -0.000013981 7 1 0.000012199 0.000008686 0.000022254 8 1 -0.000014143 -0.000000271 -0.000007839 9 1 -0.000005700 0.000005414 0.000000848 10 6 0.000185241 0.000082136 0.000236717 11 6 0.000257295 0.000046657 0.000164363 12 1 0.000019098 -0.000007851 0.000006912 13 1 0.000001613 -0.000008477 -0.000003858 14 1 0.000025678 0.000001496 0.000014351 15 16 -0.000633507 0.000073224 -0.000475266 16 8 0.000177507 -0.000236451 -0.000131913 17 8 -0.000558031 0.000093785 -0.000137992 18 1 0.000025074 0.000007214 0.000016986 19 1 0.000025034 0.000007089 0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633507 RMS 0.000156563 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018055149 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88629 # 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 2.731591 -1.185444 -0.531630 2 6 0 1.620629 -1.544449 0.140109 3 6 0 0.766949 -0.558559 0.825469 4 6 0 1.157831 0.871589 0.711439 5 6 0 2.393477 1.175097 -0.030495 6 6 0 3.132768 0.213695 -0.616230 7 1 0 -0.608353 -2.000057 1.605161 8 1 0 3.365784 -1.917542 -1.029766 9 1 0 1.312196 -2.587112 0.214915 10 6 0 -0.313495 -0.964770 1.514161 11 6 0 0.429778 1.868571 1.241920 12 1 0 2.678166 2.226384 -0.086096 13 1 0 4.044195 0.440719 -1.166254 14 1 0 0.697707 2.911822 1.153904 15 16 0 -2.232719 -0.125856 -0.832423 16 8 0 -3.212288 -0.928889 -0.215248 17 8 0 -1.899539 1.242625 -0.848866 18 1 0 -0.493007 1.718665 1.784187 19 1 0 -0.961656 -0.299792 2.066174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872860 2.525438 1.486982 0.000000 5 C 2.436722 2.832371 2.526624 1.472889 0.000000 6 C 1.457975 2.439196 2.876103 2.468988 1.346822 7 H 4.047802 2.705978 2.139461 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960568 3.392394 9 H 2.129949 1.089896 2.187486 3.497567 3.922194 10 C 3.675120 2.442311 1.344122 2.486237 3.780567 11 C 4.215547 3.778997 2.485574 1.343669 2.440504 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394281 3.963062 3.470227 2.134041 14 H 4.874966 4.662393 3.486576 2.137765 2.700861 15 S 5.085035 4.219777 3.454540 3.856713 4.872090 16 O 5.957820 4.884903 4.129717 4.816472 5.990450 17 O 5.238657 4.597546 3.627371 3.452496 4.370844 18 H 4.918830 4.221180 2.773514 2.143267 3.452582 19 H 4.601417 3.453562 2.143451 2.774827 4.222349 6 7 8 9 10 6 C 0.000000 7 H 4.881727 0.000000 8 H 2.183455 4.769005 0.000000 9 H 3.442354 2.442525 2.492945 0.000000 10 C 4.219487 1.080297 4.573448 2.638732 0.000000 11 C 3.673893 4.021933 5.302390 4.656878 2.941835 12 H 2.130404 5.614656 4.305281 5.012606 4.657716 13 H 1.088470 5.940062 2.457695 4.305718 5.305609 14 H 4.042621 5.102546 5.933784 5.612269 4.022472 15 S 5.380565 3.477500 5.881523 4.440847 3.145417 16 O 6.459567 3.352874 6.701634 4.837943 3.375668 17 O 5.141685 4.266661 6.143533 5.110162 3.601670 18 H 4.601432 3.724815 6.002549 4.925554 2.702954 19 H 4.921713 1.796736 5.561357 3.718789 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571879 2.494269 0.000000 14 H 1.080696 2.435086 4.763241 0.000000 15 S 3.920399 5.496074 6.311268 4.664802 0.000000 16 O 4.818066 6.683552 7.445588 5.649220 1.409014 17 O 3.192007 4.743941 6.005977 3.680080 1.408552 18 H 1.080767 3.716460 5.560976 1.799634 3.643556 19 H 2.705047 4.925660 6.004622 3.728295 3.169814 16 17 18 19 16 O 0.000000 17 O 2.615388 0.000000 18 H 4.289728 3.022899 0.000000 19 H 3.265883 3.428722 2.091247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361108 0.5797114 0.5259062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0442047898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126977100753E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029676 -0.000036348 -0.000043774 2 6 0.000000486 0.000012016 0.000026921 3 6 0.000112916 0.000024691 0.000128007 4 6 0.000167044 0.000017365 0.000108910 5 6 0.000150761 -0.000042738 0.000050702 6 6 0.000047692 -0.000055001 -0.000013743 7 1 0.000012523 0.000007694 0.000022033 8 1 -0.000013471 -0.000000056 -0.000007031 9 1 -0.000005066 0.000004956 0.000001249 10 6 0.000183412 0.000073112 0.000231260 11 6 0.000233182 0.000041789 0.000144385 12 1 0.000017516 -0.000007463 0.000006142 13 1 0.000001241 -0.000007926 -0.000003655 14 1 0.000023049 0.000001482 0.000012139 15 16 -0.000605322 0.000077237 -0.000452469 16 8 0.000184420 -0.000213720 -0.000134117 17 8 -0.000528293 0.000090405 -0.000116575 18 1 0.000022758 0.000006551 0.000014924 19 1 0.000024829 0.000005951 0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605322 RMS 0.000148482 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019828605 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15557 # 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 2.730397 -1.187196 -0.533676 2 6 0 1.620774 -1.544253 0.141279 3 6 0 0.772177 -0.557171 0.831261 4 6 0 1.165237 0.872326 0.716278 5 6 0 2.400027 1.173541 -0.028081 6 6 0 3.135199 0.210992 -0.617094 7 1 0 -0.601823 -1.996534 1.617111 8 1 0 3.360832 -1.920146 -1.035274 9 1 0 1.309685 -2.586182 0.215406 10 6 0 -0.305346 -0.961790 1.525308 11 6 0 0.440028 1.870539 1.248261 12 1 0 2.687537 2.224097 -0.082697 13 1 0 4.045929 0.436331 -1.168974 14 1 0 0.709800 2.913281 1.160187 15 16 0 -2.241948 -0.123735 -0.840852 16 8 0 -3.208312 -0.938313 -0.218379 17 8 0 -1.917113 1.246595 -0.852716 18 1 0 -0.481936 1.722126 1.792319 19 1 0 -0.950371 -0.295602 2.079526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872932 2.525469 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439159 2.876053 2.469007 1.346816 7 H 4.047789 2.706026 2.139439 3.487744 4.665526 8 H 1.089159 2.133864 3.470272 3.960616 3.392415 9 H 2.129955 1.089902 2.187481 3.497573 3.922199 10 C 3.675045 2.442281 1.344051 2.486187 3.780437 11 C 4.215546 3.778938 2.485557 1.343638 2.440585 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394238 3.963009 3.470253 2.134035 14 H 4.875027 4.662366 3.486563 2.137750 2.701027 15 S 5.094067 4.231202 3.474015 3.876299 4.887888 16 O 5.952278 4.880224 4.134163 4.824927 5.995799 17 O 5.255898 4.614488 3.649881 3.478893 4.395800 18 H 4.918687 4.220966 2.773379 2.143176 3.452610 19 H 4.601284 3.453508 2.143305 2.774581 4.222033 6 7 8 9 10 6 C 0.000000 7 H 4.881616 0.000000 8 H 2.183468 4.769027 0.000000 9 H 3.442345 2.442606 2.492992 0.000000 10 C 4.219319 1.080288 4.573390 2.638716 0.000000 11 C 3.673908 4.021910 5.302351 4.656765 2.941840 12 H 2.130394 5.614531 4.305286 5.012597 4.657564 13 H 1.088475 5.939924 2.457686 4.305708 5.305421 14 H 4.042729 5.102491 5.933805 5.612180 4.022438 15 S 5.392200 3.498424 5.886937 4.448980 3.170406 16 O 6.459103 3.358964 6.692157 4.828658 3.386473 17 O 5.162736 4.283447 6.157782 5.122820 3.623500 18 H 4.601355 3.724715 6.002358 4.925249 2.702940 19 H 4.921411 1.796797 5.561258 3.718811 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435401 4.763405 0.000000 15 S 3.941385 5.512434 6.321292 4.684062 0.000000 16 O 4.832294 6.691807 7.444279 5.664523 1.408854 17 O 3.218621 4.769825 6.026144 3.705440 1.408355 18 H 1.080760 3.716613 5.560943 1.799632 3.665847 19 H 2.704881 4.925288 6.004290 3.728040 3.197861 16 17 18 19 16 O 0.000000 17 O 2.615990 0.000000 18 H 4.307432 3.046649 0.000000 19 H 3.285078 3.451232 2.091207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275705 0.5768240 0.5239242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7419607585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127665333683E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028028 -0.000035172 -0.000039474 2 6 0.000002454 0.000009721 0.000028717 3 6 0.000107150 0.000018883 0.000125332 4 6 0.000154725 0.000013372 0.000099626 5 6 0.000138902 -0.000041692 0.000045355 6 6 0.000043113 -0.000052180 -0.000013436 7 1 0.000012866 0.000006797 0.000021825 8 1 -0.000012851 0.000000123 -0.000006303 9 1 -0.000004490 0.000004519 0.000001600 10 6 0.000182044 0.000064954 0.000226013 11 6 0.000210806 0.000037411 0.000125868 12 1 0.000016076 -0.000007092 0.000005461 13 1 0.000000929 -0.000007428 -0.000003455 14 1 0.000020617 0.000001454 0.000010110 15 16 -0.000578947 0.000081031 -0.000430035 16 8 0.000190683 -0.000192590 -0.000136755 17 8 -0.000501307 0.000087028 -0.000097436 18 1 0.000020586 0.000005953 0.000013029 19 1 0.000024672 0.000004907 0.000023959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578947 RMS 0.000141110 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021711022 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42485 # 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 2.729225 -1.188978 -0.535639 2 6 0 1.621016 -1.544156 0.142596 3 6 0 0.777494 -0.555941 0.837198 4 6 0 1.172463 0.872948 0.720962 5 6 0 2.406392 1.171933 -0.025787 6 6 0 3.137537 0.208274 -0.617978 7 1 0 -0.594800 -1.993290 1.629621 8 1 0 3.355928 -1.922739 -1.040678 9 1 0 1.307359 -2.585364 0.216119 10 6 0 -0.296877 -0.959056 1.536858 11 6 0 0.449817 1.872383 1.254065 12 1 0 2.696628 2.221772 -0.079492 13 1 0 4.047555 0.431972 -1.171705 14 1 0 0.721216 2.914647 1.165659 15 16 0 -2.251189 -0.121399 -0.849380 16 8 0 -3.203967 -0.947645 -0.221706 17 8 0 -1.934709 1.250732 -0.856118 18 1 0 -0.471373 1.725430 1.799813 19 1 0 -0.938689 -0.291719 2.093413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468739 1.473286 0.000000 4 C 2.872993 2.525490 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472959 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.047767 2.706069 2.139416 3.487722 4.665423 8 H 1.089140 2.133866 3.470285 3.960651 3.392435 9 H 2.129962 1.089909 2.187477 3.497569 3.922203 10 C 3.674969 2.442257 1.343986 2.486138 3.780295 11 C 4.215527 3.778864 2.485540 1.343609 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394195 3.962949 3.470274 2.134030 14 H 4.875064 4.662319 3.486550 2.137736 2.701188 15 S 5.103203 4.242904 3.493751 3.895651 4.903476 16 O 5.946390 4.875346 4.138447 4.832837 6.000594 17 O 5.273251 4.631632 3.672524 3.504914 4.420500 18 H 4.918530 4.220741 2.773256 2.143092 3.452638 19 H 4.601150 3.453458 2.143169 2.774352 4.221712 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769039 0.000000 9 H 3.442337 2.442693 2.493040 0.000000 10 C 4.219144 1.080280 4.573331 2.638712 0.000000 11 C 3.673913 4.021903 5.302290 4.656632 2.941865 12 H 2.130385 5.614385 4.305290 5.012585 4.657394 13 H 1.088479 5.939764 2.457678 4.305700 5.305220 14 H 4.042823 5.102451 5.933796 5.612068 4.022421 15 S 5.403758 3.520377 5.892469 4.457542 3.196113 16 O 6.458161 3.365789 6.682346 4.819323 3.397624 17 O 5.183735 4.300922 6.172181 5.135789 3.645818 18 H 4.601272 3.724659 6.002146 4.924929 2.702972 19 H 4.921102 1.796860 5.561159 3.718840 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571964 2.494257 0.000000 14 H 1.080642 2.435719 4.763557 0.000000 15 S 3.961702 5.528478 6.331216 4.702462 0.000000 16 O 4.845678 6.699436 7.442473 5.678833 1.408703 17 O 3.244270 4.795347 6.046275 3.729630 1.408171 18 H 1.080753 3.716769 5.560905 1.799627 3.687377 19 H 2.704772 4.924903 6.003944 3.727840 3.226716 16 17 18 19 16 O 0.000000 17 O 2.616554 0.000000 18 H 4.324227 3.069309 0.000000 19 H 3.304769 3.474326 2.091285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190849 0.5739856 0.5219673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4442032911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128317152985E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000026512 -0.000034182 -0.000035509 2 6 0.000004181 0.000007580 0.000030249 3 6 0.000101511 0.000013594 0.000122789 4 6 0.000143271 0.000009763 0.000091054 5 6 0.000128085 -0.000040683 0.000040572 6 6 0.000039059 -0.000049689 -0.000013046 7 1 0.000013191 0.000006008 0.000021579 8 1 -0.000012272 0.000000266 -0.000005634 9 1 -0.000003973 0.000004107 0.000001903 10 6 0.000180754 0.000057699 0.000220568 11 6 0.000190191 0.000033469 0.000108804 12 1 0.000014770 -0.000006739 0.000004858 13 1 0.000000675 -0.000006983 -0.000003257 14 1 0.000018383 0.000001399 0.000008262 15 16 -0.000553720 0.000084468 -0.000407510 16 8 0.000196247 -0.000172971 -0.000139711 17 8 -0.000476934 0.000083516 -0.000080440 18 1 0.000018571 0.000005415 0.000011299 19 1 0.000024522 0.000003962 0.000023169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553720 RMS 0.000134310 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023690672 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69412 # 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 2.728078 -1.190794 -0.537516 2 6 0 1.621352 -1.544161 0.144056 3 6 0 0.782891 -0.554866 0.843267 4 6 0 1.179502 0.873456 0.725481 5 6 0 2.412573 1.170273 -0.023609 6 6 0 3.139783 0.205540 -0.618875 7 1 0 -0.587298 -1.990321 1.642666 8 1 0 3.351077 -1.925325 -1.045967 9 1 0 1.305212 -2.584662 0.217049 10 6 0 -0.288101 -0.956563 1.548781 11 6 0 0.459134 1.874107 1.259319 12 1 0 2.705443 2.219408 -0.076476 13 1 0 4.049081 0.427638 -1.174433 14 1 0 0.731947 2.915923 1.170318 15 16 0 -2.260421 -0.118848 -0.857968 16 8 0 -3.199250 -0.956884 -0.225246 17 8 0 -1.952341 1.255035 -0.859085 18 1 0 -0.461335 1.728580 1.806651 19 1 0 -0.926627 -0.288131 2.107792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873043 2.525501 1.487036 0.000000 5 C 2.436859 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.047734 2.706109 2.139390 3.487697 4.665302 8 H 1.089122 2.133868 3.470295 3.960674 3.392452 9 H 2.129972 1.089915 2.187473 3.497554 3.922205 10 C 3.674892 2.442239 1.343925 2.486092 3.780142 11 C 4.215488 3.778772 2.485523 1.343583 2.440740 12 H 3.441300 3.922797 3.498389 2.187056 1.090528 13 H 2.184041 3.394153 3.962881 3.470290 2.134025 14 H 4.875076 4.662253 3.486536 2.137723 2.701344 15 S 5.112424 4.254848 3.513696 3.914722 4.918827 16 O 5.940155 4.870265 4.142558 4.840196 6.004832 17 O 5.290728 4.648986 3.695299 3.530565 4.444960 18 H 4.918355 4.220502 2.773145 2.143015 3.452666 19 H 4.601013 3.453414 2.143041 2.774139 4.221382 6 7 8 9 10 6 C 0.000000 7 H 4.881342 0.000000 8 H 2.183492 4.769043 0.000000 9 H 3.442331 2.442789 2.493090 0.000000 10 C 4.218958 1.080273 4.573274 2.638723 0.000000 11 C 3.673910 4.021912 5.302204 4.656478 2.941911 12 H 2.130379 5.614215 4.305295 5.012573 4.657204 13 H 1.088483 5.939578 2.457671 4.305693 5.305003 14 H 4.042903 5.102426 5.933755 5.611933 4.022422 15 S 5.415219 3.543293 5.898103 4.466502 3.222461 16 O 6.456742 3.373334 6.672200 4.809934 3.409100 17 O 5.204697 4.319078 6.186748 5.149076 3.668607 18 H 4.601182 3.724646 6.001911 4.924589 2.703054 19 H 4.920784 1.796925 5.561057 3.718880 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571996 2.494256 0.000000 14 H 1.080615 2.436045 4.763696 0.000000 15 S 3.981300 5.544184 6.341027 4.719963 0.000000 16 O 4.858211 6.706441 7.440172 5.692147 1.408559 17 O 3.268959 4.820523 6.066391 3.752656 1.408002 18 H 1.080746 3.716928 5.560860 1.799618 3.708085 19 H 2.704720 4.924501 6.003582 3.727692 3.256285 16 17 18 19 16 O 0.000000 17 O 2.617082 0.000000 18 H 4.340104 3.090873 0.000000 19 H 3.324923 3.497972 2.091484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106702 0.5711995 0.5200371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1511895033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128935617784E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025106 -0.000033348 -0.000031790 2 6 0.000005642 0.000005608 0.000031496 3 6 0.000095907 0.000008881 0.000120190 4 6 0.000132588 0.000006582 0.000083120 5 6 0.000118215 -0.000039695 0.000036277 6 6 0.000035498 -0.000047512 -0.000012550 7 1 0.000013460 0.000005338 0.000021255 8 1 -0.000011722 0.000000372 -0.000005012 9 1 -0.000003514 0.000003723 0.000002163 10 6 0.000179161 0.000051365 0.000214557 11 6 0.000171337 0.000029919 0.000093175 12 1 0.000013583 -0.000006408 0.000004320 13 1 0.000000471 -0.000006591 -0.000003056 14 1 0.000016349 0.000001307 0.000006595 15 16 -0.000529010 0.000087410 -0.000384491 16 8 0.000201056 -0.000154768 -0.000142863 17 8 -0.000454967 0.000079764 -0.000065402 18 1 0.000016717 0.000004930 0.000009721 19 1 0.000024337 0.000003122 0.000022296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529010 RMS 0.000127940 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025757985 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96340 # 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 2.726956 -1.192651 -0.539301 2 6 0 1.621775 -1.544268 0.145654 3 6 0 0.788355 -0.553941 0.849446 4 6 0 1.186351 0.873855 0.729827 5 6 0 2.418572 1.168560 -0.021546 6 6 0 3.141946 0.202781 -0.619776 7 1 0 -0.579347 -1.987612 1.656196 8 1 0 3.346283 -1.927915 -1.051128 9 1 0 1.303235 -2.584074 0.218191 10 6 0 -0.279046 -0.954297 1.561031 11 6 0 0.467978 1.875715 1.264024 12 1 0 2.713990 2.217004 -0.073646 13 1 0 4.050522 0.423318 -1.177142 14 1 0 0.742000 2.917115 1.174175 15 16 0 -2.269617 -0.116089 -0.866572 16 8 0 -3.194160 -0.966034 -0.229020 17 8 0 -1.970033 1.259503 -0.861633 18 1 0 -0.451824 1.731584 1.812829 19 1 0 -0.914222 -0.284819 2.122598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873081 2.525504 1.487048 0.000000 5 C 2.436901 2.832362 2.526509 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.047692 2.706146 2.139361 3.487670 4.665164 8 H 1.089103 2.133870 3.470300 3.960684 3.392468 9 H 2.129985 1.089921 2.187470 3.497529 3.922208 10 C 3.674814 2.442228 1.343868 2.486047 3.779976 11 C 4.215428 3.778661 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498329 2.187075 1.090514 13 H 2.184038 3.394111 3.962805 3.470301 2.134021 14 H 4.875062 4.662167 3.486521 2.137711 2.701498 15 S 5.121702 4.266993 3.533784 3.933470 4.933914 16 O 5.933569 4.864974 4.146485 4.847004 6.008519 17 O 5.308358 4.666567 3.718209 3.555872 4.469214 18 H 4.918161 4.220247 2.773044 2.142944 3.452695 19 H 4.600875 3.453375 2.142921 2.773940 4.221041 6 7 8 9 10 6 C 0.000000 7 H 4.881177 0.000000 8 H 2.183503 4.769039 0.000000 9 H 3.442327 2.442895 2.493143 0.000000 10 C 4.218760 1.080267 4.573217 2.638750 0.000000 11 C 3.673896 4.021938 5.302091 4.656301 2.941977 12 H 2.130375 5.614019 4.305301 5.012559 4.656992 13 H 1.088486 5.939366 2.457667 4.305688 5.304768 14 H 4.042970 5.102416 5.933682 5.611771 4.022441 15 S 5.426564 3.567067 5.903821 4.475816 3.249342 16 O 6.454848 3.381555 6.661717 4.800481 3.420864 17 O 5.225656 4.337883 6.201513 5.162692 3.691835 18 H 4.601085 3.724677 6.001650 4.924227 2.703186 19 H 4.920454 1.796991 5.560954 3.718932 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572020 2.494259 0.000000 14 H 1.080590 2.436382 4.763825 0.000000 15 S 4.000144 5.559531 6.350713 4.736540 0.000000 16 O 4.869905 6.712831 7.437382 5.704486 1.408424 17 O 3.292724 4.845389 6.086529 3.774562 1.407845 18 H 1.080738 3.717095 5.560809 1.799605 3.727930 19 H 2.704724 4.924076 6.003201 3.727595 3.286443 16 17 18 19 16 O 0.000000 17 O 2.617575 0.000000 18 H 4.355077 3.111361 0.000000 19 H 3.345487 3.522116 2.091806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023455 0.5684687 0.5181341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8631590058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129523088021E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000023774 -0.000032647 -0.000028246 2 6 0.000006808 0.000003816 0.000032459 3 6 0.000090279 0.000004796 0.000117336 4 6 0.000122590 0.000003855 0.000075759 5 6 0.000109203 -0.000038724 0.000032399 6 6 0.000032384 -0.000045618 -0.000011938 7 1 0.000013639 0.000004789 0.000020819 8 1 -0.000011190 0.000000440 -0.000004423 9 1 -0.000003110 0.000003373 0.000002381 10 6 0.000176917 0.000045942 0.000207697 11 6 0.000154198 0.000026726 0.000078923 12 1 0.000012505 -0.000006098 0.000003834 13 1 0.000000312 -0.000006248 -0.000002850 14 1 0.000014511 0.000001174 0.000005106 15 16 -0.000504275 0.000089753 -0.000360648 16 8 0.000205083 -0.000137839 -0.000146119 17 8 -0.000435179 0.000075623 -0.000052096 18 1 0.000015026 0.000004495 0.000008288 19 1 0.000024072 0.000002392 0.000021320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504275 RMS 0.000121870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027920479 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23268 # 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 2.725861 -1.194555 -0.540986 2 6 0 1.622276 -1.544475 0.147385 3 6 0 0.793870 -0.553157 0.855712 4 6 0 1.193010 0.874151 0.733994 5 6 0 2.424402 1.166792 -0.019596 6 6 0 3.144034 0.199991 -0.620672 7 1 0 -0.570996 -1.985137 1.670145 8 1 0 3.341550 -1.930521 -1.056143 9 1 0 1.301410 -2.583600 0.219538 10 6 0 -0.269752 -0.952235 1.573547 11 6 0 0.476364 1.877218 1.268188 12 1 0 2.722285 2.214557 -0.070997 13 1 0 4.051891 0.418996 -1.179815 14 1 0 0.751404 2.918231 1.177256 15 16 0 -2.278746 -0.113129 -0.875146 16 8 0 -3.188694 -0.975107 -0.233050 17 8 0 -1.987825 1.264137 -0.863776 18 1 0 -0.442829 1.734456 1.818355 19 1 0 -0.901520 -0.281751 2.137751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873108 2.525497 1.487056 0.000000 5 C 2.436942 2.832359 2.526464 1.473045 0.000000 6 C 1.458074 2.439021 2.875798 2.469029 1.346799 7 H 4.047639 2.706182 2.139329 3.487639 4.665007 8 H 1.089085 2.133873 3.470302 3.960682 3.392483 9 H 2.130000 1.089927 2.187467 3.497493 3.922210 10 C 3.674733 2.442224 1.343816 2.486003 3.779794 11 C 4.215346 3.778531 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498259 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875023 4.662060 3.486506 2.137699 2.701650 15 S 5.131007 4.279286 3.553936 3.951853 4.948713 16 O 5.926630 4.859459 4.150212 4.853274 6.011667 17 O 5.326181 4.684397 3.741260 3.580876 4.493313 18 H 4.917945 4.219975 2.772954 2.142879 3.452725 19 H 4.600732 3.453343 2.142809 2.773753 4.220685 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183514 4.769030 0.000000 9 H 3.442324 2.443015 2.493200 0.000000 10 C 4.218549 1.080262 4.573162 2.638795 0.000000 11 C 3.673873 4.021980 5.301951 4.656099 2.942063 12 H 2.130373 5.613796 4.305308 5.012544 4.656756 13 H 1.088489 5.939126 2.457664 4.305684 5.304515 14 H 4.043025 5.102421 5.933576 5.611583 4.022476 15 S 5.437770 3.591564 5.909602 4.485429 3.276622 16 O 6.452485 3.390377 6.650894 4.790941 3.432862 17 O 5.246664 4.357287 6.216517 5.176651 3.715458 18 H 4.600980 3.724751 6.001359 4.923839 2.703367 19 H 4.920110 1.797060 5.560850 3.718998 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572038 2.494267 0.000000 14 H 1.080566 2.436733 4.763946 0.000000 15 S 4.018207 5.574503 6.360263 4.752189 0.000000 16 O 4.880791 6.718623 7.434108 5.715891 1.408297 17 O 3.315625 4.870004 6.106744 3.795420 1.407702 18 H 1.080731 3.717269 5.560752 1.799589 3.746880 19 H 2.704783 4.923626 6.002798 3.727545 3.317037 16 17 18 19 16 O 0.000000 17 O 2.618037 0.000000 18 H 4.369184 3.130821 0.000000 19 H 3.366394 3.546688 2.092249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941321 0.5657959 0.5162584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5803276266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130081261966E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022487 -0.000032055 -0.000024818 2 6 0.000007670 0.000002208 0.000033129 3 6 0.000084585 0.000001369 0.000114069 4 6 0.000113196 0.000001589 0.000068884 5 6 0.000100959 -0.000037755 0.000028864 6 6 0.000029678 -0.000043979 -0.000011200 7 1 0.000013700 0.000004357 0.000020249 8 1 -0.000010662 0.000000471 -0.000003855 9 1 -0.000002758 0.000003056 0.000002560 10 6 0.000173731 0.000041396 0.000199798 11 6 0.000138706 0.000023868 0.000065991 12 1 0.000011523 -0.000005813 0.000003393 13 1 0.000000197 -0.000005951 -0.000002634 14 1 0.000012864 0.000001005 0.000003788 15 16 -0.000479089 0.000091436 -0.000335774 16 8 0.000208307 -0.000122042 -0.000149389 17 8 -0.000417309 0.000070957 -0.000040272 18 1 0.000013496 0.000004109 0.000006986 19 1 0.000023694 0.000001774 0.000020232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479089 RMS 0.000115989 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030192873 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50196 # 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 2.724794 -1.196516 -0.542560 2 6 0 1.622842 -1.544781 0.149241 3 6 0 0.799416 -0.552498 0.862036 4 6 0 1.199487 0.874355 0.737977 5 6 0 2.430075 1.164967 -0.017756 6 6 0 3.146060 0.197159 -0.621552 7 1 0 -0.562309 -1.982863 1.684434 8 1 0 3.336882 -1.933161 -1.060988 9 1 0 1.299717 -2.583233 0.221083 10 6 0 -0.260266 -0.950346 1.586260 11 6 0 0.484315 1.878628 1.271826 12 1 0 2.730352 2.212063 -0.068526 13 1 0 4.053209 0.414653 -1.182437 14 1 0 0.760200 2.919279 1.179596 15 16 0 -2.287774 -0.109978 -0.883641 16 8 0 -3.182848 -0.984121 -0.237358 17 8 0 -2.005769 1.268936 -0.865527 18 1 0 -0.434327 1.737215 1.823243 19 1 0 -0.888579 -0.278888 2.153157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468751 1.473340 0.000000 4 C 2.873124 2.525481 1.487063 0.000000 5 C 2.436982 2.832357 2.526414 1.473070 0.000000 6 C 1.458093 2.438990 2.875719 2.469020 1.346795 7 H 4.047578 2.706218 2.139294 3.487607 4.664831 8 H 1.089066 2.133876 3.470301 3.960667 3.392496 9 H 2.130019 1.089933 2.187465 3.497447 3.922213 10 C 3.674651 2.442227 1.343767 2.485959 3.779596 11 C 4.215240 3.778381 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394029 3.962628 3.470309 2.134014 14 H 4.874958 4.661932 3.486490 2.137689 2.701803 15 S 5.140306 4.291669 3.574067 3.969829 4.963198 16 O 5.919332 4.853705 4.153720 4.859019 6.014292 17 O 5.344247 4.702506 3.764459 3.605632 4.517326 18 H 4.917707 4.219683 2.772873 2.142820 3.452759 19 H 4.600586 3.453317 2.142704 2.773576 4.220313 6 7 8 9 10 6 C 0.000000 7 H 4.880786 0.000000 8 H 2.183525 4.769015 0.000000 9 H 3.442324 2.443149 2.493259 0.000000 10 C 4.218324 1.080260 4.573109 2.638858 0.000000 11 C 3.673841 4.022037 5.301782 4.655871 2.942169 12 H 2.130374 5.613546 4.305316 5.012530 4.656495 13 H 1.088492 5.938859 2.457663 4.305683 5.304241 14 H 4.043068 5.102440 5.933437 5.611369 4.022527 15 S 5.448815 3.616620 5.915421 4.495275 3.304151 16 O 6.449659 3.399705 6.639723 4.781288 3.445026 17 O 5.267786 4.377222 6.231817 5.190969 3.739418 18 H 4.600866 3.724866 6.001039 4.923423 2.703597 19 H 4.919750 1.797132 5.560743 3.719079 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572049 2.494280 0.000000 14 H 1.080544 2.437101 4.764059 0.000000 15 S 4.035476 5.589086 6.369661 4.766916 0.000000 16 O 4.890915 6.723841 7.430361 5.726423 1.408178 17 O 3.337741 4.894440 6.127107 3.815330 1.407571 18 H 1.080722 3.717454 5.560689 1.799570 3.764918 19 H 2.704895 4.923147 6.002371 3.727542 3.347898 16 17 18 19 16 O 0.000000 17 O 2.618468 0.000000 18 H 4.382478 3.149318 0.000000 19 H 3.387563 3.571600 2.092812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860530 0.5631837 0.5144093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3028939577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130611275105E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021217 -0.000031551 -0.000021463 2 6 0.000008223 0.000000787 0.000033503 3 6 0.000078816 -0.000001393 0.000110273 4 6 0.000104345 -0.000000216 0.000062419 5 6 0.000093395 -0.000036780 0.000025613 6 6 0.000027346 -0.000042563 -0.000010333 7 1 0.000013622 0.000004035 0.000019534 8 1 -0.000010130 0.000000465 -0.000003301 9 1 -0.000002458 0.000002775 0.000002701 10 6 0.000169395 0.000037671 0.000190772 11 6 0.000124767 0.000021330 0.000054299 12 1 0.000010627 -0.000005552 0.000002987 13 1 0.000000119 -0.000005696 -0.000002408 14 1 0.000011400 0.000000807 0.000002634 15 16 -0.000453182 0.000092457 -0.000309803 16 8 0.000210734 -0.000107212 -0.000152599 17 8 -0.000401098 0.000065598 -0.000029670 18 1 0.000012121 0.000003769 0.000005807 19 1 0.000023176 0.000001268 0.000019036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453182 RMS 0.000110217 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032608300 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77124 # 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 2.723757 -1.198543 -0.544012 2 6 0 1.623459 -1.545180 0.151217 3 6 0 0.804972 -0.551948 0.868386 4 6 0 1.205787 0.874476 0.741769 5 6 0 2.435607 1.163082 -0.016026 6 6 0 3.148038 0.194270 -0.622407 7 1 0 -0.553360 -1.980750 1.698973 8 1 0 3.332286 -1.935854 -1.065635 9 1 0 1.298132 -2.582967 0.222822 10 6 0 -0.250645 -0.948594 1.599092 11 6 0 0.491861 1.879959 1.274954 12 1 0 2.738215 2.209518 -0.066234 13 1 0 4.054496 0.410266 -1.184988 14 1 0 0.768442 2.920270 1.181233 15 16 0 -2.296667 -0.106647 -0.892007 16 8 0 -3.176614 -0.993099 -0.241972 17 8 0 -2.023924 1.273897 -0.866891 18 1 0 -0.426288 1.739884 1.827515 19 1 0 -0.875465 -0.276183 2.168711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873129 2.525458 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438959 2.875632 2.469006 1.346793 7 H 4.047508 2.706254 2.139256 3.487572 4.664636 8 H 1.089048 2.133880 3.470295 3.960639 3.392509 9 H 2.130040 1.089939 2.187464 3.497391 3.922216 10 C 3.674566 2.442238 1.343721 2.485917 3.779383 11 C 4.215112 3.778211 2.485459 1.343493 2.441043 12 H 3.441418 3.922719 3.498091 2.187131 1.090468 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 H 4.874868 4.661784 3.486474 2.137679 2.701958 15 S 5.149563 4.304077 3.594085 3.987357 4.977346 16 O 5.911668 4.847689 4.156987 4.864260 6.016410 17 O 5.362619 4.720926 3.787817 3.630201 4.541329 18 H 4.917446 4.219370 2.772801 2.142766 3.452794 19 H 4.600436 3.453297 2.142606 2.773408 4.219924 6 7 8 9 10 6 C 0.000000 7 H 4.880560 0.000000 8 H 2.183536 4.768995 0.000000 9 H 3.442326 2.443299 2.493322 0.000000 10 C 4.218085 1.080259 4.573057 2.638940 0.000000 11 C 3.673799 4.022108 5.301585 4.655617 2.942294 12 H 2.130377 5.613268 4.305326 5.012515 4.656208 13 H 1.088494 5.938563 2.457664 4.305685 5.303946 14 H 4.043101 5.102471 5.933266 5.611127 4.022593 15 S 5.459675 3.642055 5.921255 4.505284 3.331765 16 O 6.446379 3.409426 6.628197 4.771485 3.457281 17 O 5.289098 4.397607 6.247479 5.205664 3.763650 18 H 4.600744 3.725022 6.000687 4.922977 2.703875 19 H 4.919374 1.797207 5.560635 3.719175 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636949 0.000000 13 H 4.572055 2.494296 0.000000 14 H 1.080522 2.437488 4.764166 0.000000 15 S 4.051940 5.603264 6.378896 4.780737 0.000000 16 O 4.900330 6.728510 7.426148 5.736152 1.408066 17 O 3.359165 4.918781 6.147702 3.834406 1.407453 18 H 1.080714 3.717651 5.560620 1.799548 3.782036 19 H 2.705057 4.922639 6.001919 3.727581 3.378839 16 17 18 19 16 O 0.000000 17 O 2.618872 0.000000 18 H 4.395027 3.166925 0.000000 19 H 3.408907 3.596747 2.093490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781325 0.5606346 0.5125861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0310582523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131113846054E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000019938 -0.000031106 -0.000018160 2 6 0.000008466 -0.000000452 0.000033585 3 6 0.000072983 -0.000003499 0.000105880 4 6 0.000095989 -0.000001583 0.000056288 5 6 0.000086436 -0.000035787 0.000022601 6 6 0.000025354 -0.000041346 -0.000009337 7 1 0.000013394 0.000003811 0.000018678 8 1 -0.000009586 0.000000422 -0.000002760 9 1 -0.000002203 0.000002529 0.000002805 10 6 0.000163797 0.000034698 0.000180641 11 6 0.000112274 0.000019107 0.000043769 12 1 0.000009806 -0.000005312 0.000002609 13 1 0.000000076 -0.000005480 -0.000002171 14 1 0.000010109 0.000000593 0.000001633 15 16 -0.000426451 0.000092878 -0.000282818 16 8 0.000212386 -0.000093191 -0.000155688 17 8 -0.000386283 0.000059375 -0.000020036 18 1 0.000010890 0.000003473 0.000004741 19 1 0.000022503 0.000000870 0.000017741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426451 RMS 0.000104515 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035210448 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04053 # 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 2.722751 -1.200648 -0.545328 2 6 0 1.624111 -1.545670 0.153305 3 6 0 0.810515 -0.551488 0.874729 4 6 0 1.211922 0.874526 0.745363 5 6 0 2.441017 1.161132 -0.014407 6 6 0 3.149982 0.191311 -0.623224 7 1 0 -0.544233 -1.978753 1.713668 8 1 0 3.327767 -1.938623 -1.070053 9 1 0 1.296628 -2.582796 0.224746 10 6 0 -0.240950 -0.946941 1.611962 11 6 0 0.499038 1.881229 1.277590 12 1 0 2.745904 2.206914 -0.064123 13 1 0 4.055777 0.405807 -1.187451 14 1 0 0.776191 2.921215 1.182209 15 16 0 -2.305386 -0.103149 -0.900198 16 8 0 -3.169984 -1.002066 -0.246918 17 8 0 -2.042358 1.279021 -0.867864 18 1 0 -0.418678 1.742489 1.831190 19 1 0 -0.862252 -0.273585 2.184304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468729 1.473361 0.000000 4 C 2.873123 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.047431 2.706291 2.139216 3.487534 4.664422 8 H 1.089031 2.133884 3.470286 3.960599 3.392521 9 H 2.130065 1.089945 2.187464 3.497327 3.922221 10 C 3.674479 2.442256 1.343679 2.485875 3.779153 11 C 4.214961 3.778021 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497993 2.187150 1.090453 13 H 2.184028 3.393949 3.962415 3.470300 2.134010 14 H 4.874755 4.661617 3.486458 2.137670 2.702115 15 S 5.158740 4.316444 3.613892 4.004394 4.991129 16 O 5.903628 4.841388 4.159987 4.869016 6.018041 17 O 5.381362 4.739690 3.811335 3.654648 4.565406 18 H 4.917162 4.219038 2.772736 2.142717 3.452834 19 H 4.600281 3.453282 2.142513 2.773249 4.219517 6 7 8 9 10 6 C 0.000000 7 H 4.880314 0.000000 8 H 2.183548 4.768972 0.000000 9 H 3.442331 2.443466 2.493389 0.000000 10 C 4.217831 1.080260 4.573006 2.639041 0.000000 11 C 3.673748 4.022193 5.301359 4.655336 2.942436 12 H 2.130383 5.612962 4.305339 5.012501 4.655895 13 H 1.088497 5.938241 2.457668 4.305688 5.303631 14 H 4.043124 5.102515 5.933064 5.610858 4.022673 15 S 5.470326 3.667675 5.927076 4.515380 3.359289 16 O 6.442650 3.419413 6.616303 4.761492 3.469541 17 O 5.310684 4.418345 6.263574 5.220752 3.788075 18 H 4.600613 3.725214 6.000305 4.922503 2.704197 19 H 4.918980 1.797284 5.560526 3.719285 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637170 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437895 4.764268 0.000000 15 S 4.067592 5.617022 6.387954 4.793674 0.000000 16 O 4.909098 6.732659 7.421478 5.745158 1.407962 17 O 3.379988 4.943120 6.168622 3.852768 1.407346 18 H 1.080706 3.717859 5.560545 1.799524 3.798226 19 H 2.705266 4.922102 6.001443 3.727659 3.409668 16 17 18 19 16 O 0.000000 17 O 2.619250 0.000000 18 H 4.406904 3.183714 0.000000 19 H 3.430329 3.622012 2.094279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703962 0.5581516 0.5107877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7650492137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131589444516E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018637 -0.000030701 -0.000014912 2 6 0.000008413 -0.000001516 0.000033376 3 6 0.000067113 -0.000004973 0.000100876 4 6 0.000088094 -0.000002536 0.000050456 5 6 0.000080021 -0.000034772 0.000019794 6 6 0.000023669 -0.000040301 -0.000008230 7 1 0.000013013 0.000003669 0.000017691 8 1 -0.000009027 0.000000345 -0.000002232 9 1 -0.000001992 0.000002317 0.000002876 10 6 0.000156927 0.000032395 0.000169527 11 6 0.000101108 0.000017192 0.000034309 12 1 0.000009052 -0.000005093 0.000002256 13 1 0.000000064 -0.000005299 -0.000001922 14 1 0.000008979 0.000000374 0.000000773 15 16 -0.000398960 0.000092841 -0.000255040 16 8 0.000213309 -0.000079820 -0.000158605 17 8 -0.000372615 0.000052080 -0.000011139 18 1 0.000009797 0.000003220 0.000003777 19 1 0.000021671 0.000000578 0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398960 RMS 0.000098880 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038061699 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30981 # 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 2.721780 -1.202844 -0.546493 2 6 0 1.624782 -1.546245 0.155499 3 6 0 0.816016 -0.551097 0.881030 4 6 0 1.217898 0.874518 0.748749 5 6 0 2.446323 1.159114 -0.012899 6 6 0 3.151911 0.188264 -0.623991 7 1 0 -0.535019 -1.976824 1.728418 8 1 0 3.323335 -1.941491 -1.074207 9 1 0 1.295176 -2.582711 0.226851 10 6 0 -0.231250 -0.945344 1.624784 11 6 0 0.505882 1.882457 1.279748 12 1 0 2.753446 2.204244 -0.062195 13 1 0 4.057077 0.401247 -1.189802 14 1 0 0.783510 2.922129 1.182561 15 16 0 -2.313891 -0.099494 -0.908165 16 8 0 -3.162948 -1.011049 -0.252228 17 8 0 -2.061136 1.284301 -0.868431 18 1 0 -0.411462 1.745062 1.834285 19 1 0 -0.849018 -0.271039 2.199825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468711 1.473369 0.000000 4 C 2.873108 2.525390 1.487073 0.000000 5 C 2.437098 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438903 2.875438 2.468961 1.346788 7 H 4.047345 2.706328 2.139173 3.487495 4.664192 8 H 1.089013 2.133888 3.470273 3.960549 3.392533 9 H 2.130092 1.089951 2.187465 3.497254 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778907 11 C 4.214789 3.777813 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393909 3.962295 3.470289 2.134009 14 H 4.874620 4.661433 3.486441 2.137661 2.702275 15 S 5.167801 4.328697 3.633384 4.020895 5.004521 16 O 5.895201 4.834773 4.162689 4.873308 6.019202 17 O 5.400539 4.758825 3.835010 3.679030 4.589640 18 H 4.916855 4.218686 2.772678 2.142673 3.452876 19 H 4.600122 3.453274 2.142426 2.773097 4.219093 6 7 8 9 10 6 C 0.000000 7 H 4.880050 0.000000 8 H 2.183561 4.768946 0.000000 9 H 3.442339 2.443648 2.493460 0.000000 10 C 4.217562 1.080263 4.572957 2.639160 0.000000 11 C 3.673688 4.022291 5.301106 4.655030 2.942595 12 H 2.130391 5.612631 4.305353 5.012488 4.655557 13 H 1.088499 5.937893 2.457674 4.305695 5.303296 14 H 4.043138 5.102569 5.932833 5.610565 4.022765 15 S 5.480744 3.693281 5.932861 4.525482 3.386545 16 O 6.438478 3.429532 6.604032 4.751263 3.481716 17 O 5.332627 4.439324 6.280176 5.236244 3.812600 18 H 4.600475 3.725441 5.999893 4.921999 2.704561 19 H 4.918569 1.797365 5.560415 3.719411 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438323 4.764367 0.000000 15 S 4.082427 5.630345 6.396819 4.805750 0.000000 16 O 4.917279 6.736315 7.416359 5.753524 1.407865 17 O 3.400301 4.967546 6.189960 3.870538 1.407250 18 H 1.080698 3.718081 5.560466 1.799497 3.813483 19 H 2.705520 4.921535 6.000942 3.727774 3.440186 16 17 18 19 16 O 0.000000 17 O 2.619604 0.000000 18 H 4.418185 3.199750 0.000000 19 H 3.451731 3.647260 2.095171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5628713 0.5557381 0.5090132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5051531253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132038458080E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000017311 -0.000030314 -0.000011739 2 6 0.000008085 -0.000002413 0.000032892 3 6 0.000061254 -0.000005853 0.000095310 4 6 0.000080642 -0.000003106 0.000044875 5 6 0.000074103 -0.000033731 0.000017175 6 6 0.000022260 -0.000039401 -0.000007022 7 1 0.000012490 0.000003595 0.000016599 8 1 -0.000008451 0.000000236 -0.000001720 9 1 -0.000001822 0.000002139 0.000002909 10 6 0.000148861 0.000030672 0.000157631 11 6 0.000091154 0.000015580 0.000025831 12 1 0.000008356 -0.000004895 0.000001924 13 1 0.000000080 -0.000005148 -0.000001662 14 1 0.000008000 0.000000159 0.000000043 15 16 -0.000370946 0.000092524 -0.000226786 16 8 0.000213572 -0.000066964 -0.000161324 17 8 -0.000359843 0.000043529 -0.000002785 18 1 0.000008828 0.000003008 0.000002903 19 1 0.000020686 0.000000383 0.000014946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370946 RMS 0.000093346 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041234735 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57909 # 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 2.720845 -1.205144 -0.547492 2 6 0 1.625452 -1.546899 0.157791 3 6 0 0.821448 -0.550752 0.887250 4 6 0 1.223724 0.874466 0.751916 5 6 0 2.451542 1.157021 -0.011503 6 6 0 3.153840 0.185112 -0.624696 7 1 0 -0.525813 -1.974914 1.743125 8 1 0 3.318997 -1.944484 -1.078061 9 1 0 1.293743 -2.582702 0.229127 10 6 0 -0.221614 -0.943759 1.637474 11 6 0 0.512428 1.883662 1.281441 12 1 0 2.760872 2.201501 -0.060456 13 1 0 4.058423 0.396556 -1.192021 14 1 0 0.790463 2.923024 1.182323 15 16 0 -2.322141 -0.095695 -0.915865 16 8 0 -3.155492 -1.020075 -0.257932 17 8 0 -2.080320 1.289728 -0.868565 18 1 0 -0.404606 1.747635 1.836812 19 1 0 -0.835847 -0.268490 2.215158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873083 2.525347 1.487074 0.000000 5 C 2.437136 2.832361 2.526155 1.473155 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.047253 2.706366 2.139128 3.487454 4.663945 8 H 1.088996 2.133893 3.470257 3.960487 3.392544 9 H 2.130123 1.089958 2.187466 3.497174 3.922236 10 C 3.674297 2.442312 1.343603 2.485791 3.778646 11 C 4.214596 3.777586 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187188 1.090421 13 H 2.184027 3.393870 3.962167 3.470275 2.134009 14 H 4.874464 4.661232 3.486424 2.137652 2.702438 15 S 5.176705 4.340762 3.652458 4.036814 5.017492 16 O 5.886376 4.827814 4.165063 4.877152 6.019910 17 O 5.420208 4.778348 3.858823 3.703392 4.614103 18 H 4.916528 4.218317 2.772627 2.142634 3.452923 19 H 4.599958 3.453271 2.142344 2.772951 4.218653 6 7 8 9 10 6 C 0.000000 7 H 4.879768 0.000000 8 H 2.183574 4.768918 0.000000 9 H 3.442350 2.443846 2.493534 0.000000 10 C 4.217280 1.080268 4.572909 2.639296 0.000000 11 C 3.673621 4.022400 5.300828 4.654700 2.942769 12 H 2.130402 5.612276 4.305370 5.012477 4.655196 13 H 1.088502 5.937522 2.457683 4.305704 5.302942 14 H 4.043146 5.102634 5.932575 5.610249 4.022869 15 S 5.490901 3.718667 5.938582 4.535508 3.413351 16 O 6.433868 3.439645 6.591369 4.740751 3.493713 17 O 5.355005 4.460416 6.297352 5.252138 3.837120 18 H 4.600330 3.725699 5.999453 4.921469 2.704963 19 H 4.918143 1.797448 5.560303 3.719550 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494374 0.000000 14 H 1.080464 2.438772 4.764463 0.000000 15 S 4.096436 5.643214 6.405480 4.816987 0.000000 16 O 4.924936 6.739504 7.410799 5.761330 1.407774 17 O 3.420179 4.992146 6.211807 3.887826 1.407165 18 H 1.080690 3.718315 5.560383 1.799468 3.827798 19 H 2.705814 4.920941 6.000419 3.727921 3.470192 16 17 18 19 16 O 0.000000 17 O 2.619935 0.000000 18 H 4.428944 3.215083 0.000000 19 H 3.473011 3.672343 2.096157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5555865 0.5533983 0.5072624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2517411212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000408 -0.000024 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132461335987E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 -0.000015975 -0.000029924 -0.000008667 2 6 0.000007500 -0.000003152 0.000032154 3 6 0.000055475 -0.000006191 0.000089240 4 6 0.000073624 -0.000003332 0.000039546 5 6 0.000068645 -0.000032660 0.000014742 6 6 0.000021103 -0.000038620 -0.000005735 7 1 0.000011839 0.000003573 0.000015429 8 1 -0.000007861 0.000000098 -0.000001234 9 1 -0.000001688 0.000001993 0.000002913 10 6 0.000139746 0.000029443 0.000145206 11 6 0.000082303 0.000014259 0.000018241 12 1 0.000007717 -0.000004716 0.000001614 13 1 0.000000117 -0.000005026 -0.000001395 14 1 0.000007153 -0.000000042 -0.000000575 15 16 -0.000342717 0.000092188 -0.000198504 16 8 0.000213210 -0.000054546 -0.000163783 17 8 -0.000347732 0.000033544 0.000005192 18 1 0.000007974 0.000002835 0.000002113 19 1 0.000019569 0.000000275 0.000013506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347732 RMS 0.000087971 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044798871 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84837 # 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 2.719947 -1.207558 -0.548309 2 6 0 1.626099 -1.547625 0.160171 3 6 0 0.826777 -0.550433 0.893350 4 6 0 1.229406 0.874383 0.754851 5 6 0 2.456694 1.154851 -0.010224 6 6 0 3.155787 0.181840 -0.625325 7 1 0 -0.516714 -1.972972 1.757689 8 1 0 3.314761 -1.947625 -1.081577 9 1 0 1.292297 -2.582759 0.231565 10 6 0 -0.212117 -0.942144 1.649945 11 6 0 0.518709 1.884867 1.282674 12 1 0 2.768211 2.198676 -0.058910 13 1 0 4.059842 0.391703 -1.194080 14 1 0 0.797111 2.923917 1.181524 15 16 0 -2.330096 -0.091764 -0.923256 16 8 0 -3.147605 -1.029170 -0.264060 17 8 0 -2.099960 1.295289 -0.868223 18 1 0 -0.398079 1.750243 1.838776 19 1 0 -0.822827 -0.265881 2.230192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873051 2.525299 1.487075 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047155 2.706405 2.139081 3.487413 4.663684 8 H 1.088980 2.133898 3.470238 3.960417 3.392556 9 H 2.130156 1.089965 2.187469 3.497087 3.922246 10 C 3.674203 2.442349 1.343568 2.485750 3.778373 11 C 4.214385 3.777344 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497651 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470257 2.134009 14 H 4.874291 4.661016 3.486406 2.137643 2.702605 15 S 5.185414 4.352565 3.671006 4.052103 5.030013 16 O 5.877142 4.820479 4.167074 4.880565 6.020179 17 O 5.440413 4.798257 3.882734 3.727762 4.638856 18 H 4.916182 4.217931 2.772582 2.142599 3.452973 19 H 4.599791 3.453273 2.142268 2.772813 4.218199 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183589 4.768887 0.000000 9 H 3.442363 2.444057 2.493612 0.000000 10 C 4.216985 1.080275 4.572863 2.639447 0.000000 11 C 3.673546 4.022519 5.300527 4.654348 2.942955 12 H 2.130415 5.611899 4.305389 5.012466 4.654814 13 H 1.088504 5.937128 2.457694 4.305717 5.302571 14 H 4.043147 5.102707 5.932294 5.609912 4.022983 15 S 5.500775 3.743629 5.944215 4.545371 3.439527 16 O 6.428826 3.449611 6.578304 4.729906 3.505436 17 O 5.377885 4.481473 6.315158 5.268415 3.861506 18 H 4.600178 3.725986 5.998989 4.920915 2.705399 19 H 4.917702 1.797533 5.560190 3.719702 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637913 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080446 2.439239 4.764558 0.000000 15 S 4.109609 5.655611 6.413922 4.827406 0.000000 16 O 4.932125 6.742251 7.404804 5.768656 1.407691 17 O 3.439678 5.016990 6.234246 3.904730 1.407091 18 H 1.080682 3.718561 5.560297 1.799437 3.841158 19 H 2.706146 4.920323 5.999876 3.728098 3.499487 16 17 18 19 16 O 0.000000 17 O 2.620244 0.000000 18 H 4.439250 3.229740 0.000000 19 H 3.494065 3.697092 2.097229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485723 0.5511370 0.5055357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0052960786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000028 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132858695122E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-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 -0.000014646 -0.000029513 -0.000005744 2 6 0.000006682 -0.000003735 0.000031188 3 6 0.000049841 -0.000006059 0.000082804 4 6 0.000067034 -0.000003258 0.000034463 5 6 0.000063624 -0.000031568 0.000012499 6 6 0.000020155 -0.000037939 -0.000004398 7 1 0.000011078 0.000003595 0.000014207 8 1 -0.000007262 -0.000000062 -0.000000780 9 1 -0.000001586 0.000001882 0.000002885 10 6 0.000129810 0.000028635 0.000132541 11 6 0.000074444 0.000013216 0.000011445 12 1 0.000007132 -0.000004556 0.000001331 13 1 0.000000175 -0.000004928 -0.000001121 14 1 0.000006429 -0.000000219 -0.000001096 15 16 -0.000314749 0.000092017 -0.000170595 16 8 0.000212343 -0.000042430 -0.000166006 17 8 -0.000336066 0.000021983 0.000012912 18 1 0.000007223 0.000002699 0.000001397 19 1 0.000018339 0.000000241 0.000012069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336066 RMS 0.000082837 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048875871 at pt 381 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11764 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11764 2 -0.00952 -11.84837 3 -0.00948 -11.57909 4 -0.00943 -11.30981 5 -0.00938 -11.04053 6 -0.00933 -10.77124 7 -0.00928 -10.50196 8 -0.00922 -10.23268 9 -0.00917 -9.96340 10 -0.00910 -9.69412 11 -0.00904 -9.42485 12 -0.00897 -9.15557 13 -0.00890 -8.88629 14 -0.00882 -8.61701 15 -0.00874 -8.34772 16 -0.00865 -8.07844 17 -0.00856 -7.80914 18 -0.00846 -7.53985 19 -0.00835 -7.27055 20 -0.00823 -7.00125 21 -0.00811 -6.73195 22 -0.00798 -6.46265 23 -0.00784 -6.19335 24 -0.00769 -5.92404 25 -0.00752 -5.65474 26 -0.00735 -5.38545 27 -0.00716 -5.11615 28 -0.00695 -4.84685 29 -0.00673 -4.57756 30 -0.00649 -4.30826 31 -0.00623 -4.03897 32 -0.00595 -3.76968 33 -0.00564 -3.50039 34 -0.00531 -3.23111 35 -0.00494 -2.96182 36 -0.00455 -2.69254 37 -0.00412 -2.42327 38 -0.00365 -2.15400 39 -0.00315 -1.88473 40 -0.00262 -1.61546 41 -0.00207 -1.34620 42 -0.00152 -1.07694 43 -0.00098 -0.80768 44 -0.00051 -0.53844 45 -0.00015 -0.26924 46 0.00000 0.00000 47 -0.00019 0.26922 48 -0.00091 0.53838 49 -0.00237 0.80760 50 -0.00477 1.07684 51 -0.00827 1.34610 52 -0.01284 1.61538 53 -0.01831 1.88466 54 -0.02443 2.15394 55 -0.03087 2.42322 56 -0.03731 2.69248 57 -0.04344 2.96172 58 -0.04896 3.23088 59 -0.05365 3.49983 60 -0.05740 3.76833 61 -0.06029 4.03642 62 -0.06253 4.30463 63 -0.06426 4.57288 64 -0.06563 4.84115 65 -0.06674 5.10974 66 -0.06767 5.37858 67 -0.06845 5.64752 68 -0.06911 5.91646 69 -0.06967 6.18535 70 -0.07015 6.45419 71 -0.07056 6.72305 72 -0.07092 6.99200 73 -0.07125 7.26103 74 -0.07156 7.53015 75 -0.07184 7.79931 76 -0.07210 8.06851 77 -0.07234 8.33773 78 -0.07257 8.60696 79 -0.07278 8.87619 80 -0.07299 9.14544 81 -0.07318 9.41470 82 -0.07336 9.68397 83 -0.07353 9.95324 84 -0.07370 10.22252 85 -0.07385 10.49181 86 -0.07400 10.76110 87 -0.07414 11.03039 88 -0.07427 11.29969 89 -0.07439 11.56899 90 -0.07450 11.83829 91 -0.07460 12.10759 92 -0.07470 12.37689 93 -0.07479 12.64619 94 -0.07487 12.91549 95 -0.07494 13.18479 96 -0.07500 13.45409 97 -0.07506 13.72340 98 -0.07510 13.99270 99 -0.07514 14.26200 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719947 -1.207558 -0.548309 2 6 0 1.626099 -1.547625 0.160171 3 6 0 0.826777 -0.550433 0.893350 4 6 0 1.229406 0.874383 0.754851 5 6 0 2.456694 1.154851 -0.010224 6 6 0 3.155787 0.181840 -0.625325 7 1 0 -0.516714 -1.972972 1.757689 8 1 0 3.314761 -1.947625 -1.081577 9 1 0 1.292297 -2.582759 0.231565 10 6 0 -0.212117 -0.942144 1.649945 11 6 0 0.518709 1.884867 1.282674 12 1 0 2.768211 2.198676 -0.058910 13 1 0 4.059842 0.391703 -1.194080 14 1 0 0.797111 2.923917 1.181524 15 16 0 -2.330096 -0.091764 -0.923256 16 8 0 -3.147605 -1.029170 -0.264060 17 8 0 -2.099960 1.295289 -0.868223 18 1 0 -0.398079 1.750243 1.838776 19 1 0 -0.822827 -0.265881 2.230192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873051 2.525299 1.487075 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047155 2.706405 2.139081 3.487413 4.663684 8 H 1.088980 2.133898 3.470238 3.960417 3.392556 9 H 2.130156 1.089965 2.187469 3.497087 3.922246 10 C 3.674203 2.442349 1.343568 2.485750 3.778373 11 C 4.214385 3.777344 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497651 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470257 2.134009 14 H 4.874291 4.661016 3.486406 2.137643 2.702605 15 S 5.185414 4.352565 3.671006 4.052103 5.030013 16 O 5.877142 4.820479 4.167074 4.880565 6.020179 17 O 5.440413 4.798257 3.882734 3.727762 4.638856 18 H 4.916182 4.217931 2.772582 2.142599 3.452973 19 H 4.599791 3.453273 2.142268 2.772813 4.218199 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183589 4.768887 0.000000 9 H 3.442363 2.444057 2.493612 0.000000 10 C 4.216985 1.080275 4.572863 2.639447 0.000000 11 C 3.673546 4.022519 5.300527 4.654348 2.942955 12 H 2.130415 5.611899 4.305389 5.012466 4.654814 13 H 1.088504 5.937128 2.457694 4.305717 5.302571 14 H 4.043147 5.102707 5.932294 5.609912 4.022983 15 S 5.500775 3.743629 5.944215 4.545371 3.439527 16 O 6.428826 3.449611 6.578304 4.729906 3.505436 17 O 5.377885 4.481473 6.315158 5.268415 3.861506 18 H 4.600178 3.725986 5.998989 4.920915 2.705399 19 H 4.917702 1.797533 5.560190 3.719702 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637913 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080446 2.439239 4.764558 0.000000 15 S 4.109609 5.655611 6.413922 4.827406 0.000000 16 O 4.932125 6.742251 7.404804 5.768656 1.407691 17 O 3.439678 5.016990 6.234246 3.904730 1.407091 18 H 1.080682 3.718561 5.560297 1.799437 3.841158 19 H 2.706146 4.920323 5.999876 3.728098 3.499487 16 17 18 19 16 O 0.000000 17 O 2.620244 0.000000 18 H 4.439250 3.229740 0.000000 19 H 3.494065 3.697092 2.097229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485723 0.5511370 0.5055357 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52773 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39980 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968021 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155883 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847521 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389910 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851859 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842794 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854299 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576598 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570551 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838015 Mulliken charges: 1 1 C -0.123526 2 C -0.188121 3 C 0.069093 4 C 0.031979 5 C -0.149582 6 C -0.155883 7 H 0.162871 8 H 0.145166 9 H 0.152479 10 C -0.389910 11 C -0.330088 12 H 0.150638 13 H 0.148141 14 H 0.157206 15 S 1.145701 16 O -0.576598 17 O -0.570551 18 H 0.159000 19 H 0.161985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021640 2 C -0.035642 3 C 0.069093 4 C 0.031979 5 C 0.001057 6 C -0.007742 10 C -0.065054 11 C -0.013882 15 S 1.145701 16 O -0.576598 17 O -0.570551 APT charges: 1 1 C -0.123526 2 C -0.188121 3 C 0.069093 4 C 0.031979 5 C -0.149582 6 C -0.155883 7 H 0.162871 8 H 0.145166 9 H 0.152479 10 C -0.389910 11 C -0.330088 12 H 0.150638 13 H 0.148141 14 H 0.157206 15 S 1.145701 16 O -0.576598 17 O -0.570551 18 H 0.159000 19 H 0.161985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021640 2 C -0.035642 3 C 0.069093 4 C 0.031979 5 C 0.001057 6 C -0.007742 10 C -0.065054 11 C -0.013882 15 S 1.145701 16 O -0.576598 17 O -0.570551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1784 Y= 0.1586 Z= -1.4938 Tot= 1.9092 N-N= 3.220052960786D+02 E-N=-5.727466810914D+02 KE=-3.406287563523D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.247 13.845 114.522 -39.666 -1.433 43.592 This type of calculation cannot be archived. YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 11 minutes 3.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 30 17:11:10 2017.