Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040948/Gau-24776.inp" -scrdir="/home/scan-user-1/run/10040948/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24777. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.488586.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 -0.42079 -0.42079 0. C -1.57392 -0.83654 0.57574 C -2.55491 0.1123 1.09745 C -2.25418 1.53419 0.96492 C -1.00916 1.91615 0.30774 C -0.12899 0.99039 -0.14179 H 0.31832 -1.13012 -0.37286 H -1.80249 -1.8957 0.6872 H -0.81177 2.98366 0.20312 H 0.80799 1.2718 -0.61709 C -3.18247 2.48441 1.30219 H -4.00683 2.31139 1.98437 H -3.07304 3.52389 1.01571 C -3.77115 -0.32568 1.55671 H -4.38674 0.24984 2.24025 H -4.02916 -1.37689 1.57652 S -5.12347 0.55016 -0.15267 O -6.39452 0.06753 0.2836 O -4.59881 1.90523 -0.10287 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 -0.420792 -0.420792 0.000000 2 6 0 -1.573915 -0.836541 0.575741 3 6 0 -2.554907 0.112300 1.097447 4 6 0 -2.254177 1.534194 0.964917 5 6 0 -1.009160 1.916147 0.307743 6 6 0 -0.128991 0.990395 -0.141787 7 1 0 0.318316 -1.130124 -0.372855 8 1 0 -1.802486 -1.895695 0.687203 9 1 0 -0.811774 2.983661 0.203120 10 1 0 0.807986 1.271803 -0.617085 11 6 0 -3.182471 2.484408 1.302187 12 1 0 -4.006830 2.311391 1.984367 13 1 0 -3.073037 3.523894 1.015705 14 6 0 -3.771148 -0.325680 1.556713 15 1 0 -4.386736 0.249840 2.240246 16 1 0 -4.029159 -1.376893 1.576522 17 16 0 -5.123473 0.550165 -0.152673 18 8 0 -6.394519 0.067535 0.283602 19 8 0 -4.598806 1.905228 -0.102866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848567 2.496918 1.459378 0.000000 5 C 2.429437 2.822776 2.503364 1.458709 0.000000 6 C 1.447999 2.437283 2.862136 2.457016 1.354176 7 H 1.090162 2.136952 3.458441 3.937759 3.391928 8 H 2.134635 1.089255 2.183227 3.470632 3.911968 9 H 3.432845 3.913266 3.476068 2.182158 1.090639 10 H 2.180726 3.397264 3.948812 3.456649 2.138342 11 C 4.214588 3.760835 2.462245 1.370543 2.456648 12 H 4.925668 4.220519 2.780415 2.171429 3.457356 13 H 4.860721 4.631882 3.451683 2.152212 2.710286 14 C 3.695577 2.459902 1.371858 2.471954 3.770185 15 H 4.604037 3.444236 2.163447 2.797112 4.233104 16 H 4.052143 2.705876 2.149565 3.463964 4.644815 17 S 4.804298 3.879807 2.889993 3.232674 4.359525 18 O 6.000359 4.913341 3.925171 4.444965 5.693860 19 O 4.782965 4.138571 2.972014 2.602905 3.613070 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437634 2.491510 0.000000 9 H 2.135009 4.304890 5.002396 0.000000 10 H 1.087669 2.463469 4.306829 2.495359 0.000000 11 C 3.693356 5.303406 4.633343 2.660339 4.591052 12 H 4.615539 6.008944 4.923549 3.719297 5.570525 13 H 4.052877 5.923619 5.576214 2.462815 4.774961 14 C 4.228743 4.592829 2.663949 4.641319 5.314679 15 H 4.934663 5.556088 3.700488 4.940042 6.016135 16 H 4.875238 4.770902 2.453185 5.590369 5.935105 17 S 5.013858 5.699554 4.209106 4.963793 5.993217 18 O 6.347398 6.850363 5.010383 6.298993 7.357824 19 O 4.562640 5.784837 4.784415 3.949463 5.468002 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882346 2.681898 3.949591 0.000000 15 H 2.706197 2.111823 3.734265 1.085076 0.000000 16 H 3.962548 3.710832 5.024579 1.082594 1.792945 17 S 3.102483 2.985925 3.796374 2.349018 2.521713 18 O 4.146811 3.691687 4.849189 2.942364 2.809428 19 O 2.077409 2.207248 2.489830 2.901064 2.876709 16 17 18 19 16 H 0.000000 17 S 2.810906 0.000000 18 O 3.058258 1.427874 0.000000 19 O 3.730571 1.453944 2.598280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113737 0.6908587 0.5919452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165704892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778326312E-02 A.U. after 21 cycles NFock= 20 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=1.20D-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=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543475 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821416 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633190 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638809 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089121 12 H 0.147592 13 H 0.147765 14 C -0.543475 15 H 0.178584 16 H 0.176693 17 S 1.198155 18 O -0.633190 19 O -0.638809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 11 C 0.206236 14 C -0.188198 17 S 1.198155 18 O -0.633190 19 O -0.638809 APT charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089121 12 H 0.147592 13 H 0.147765 14 C -0.543475 15 H 0.178584 16 H 0.176693 17 S 1.198155 18 O -0.633190 19 O -0.638809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 11 C 0.206236 14 C -0.188198 17 S 1.198155 18 O -0.633190 19 O -0.638809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165704892D+02 E-N=-6.031499368807D+02 KE=-3.430472075179D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001283 0.000001751 -0.000000411 2 6 -0.000001271 0.000000695 0.000000795 3 6 0.000002970 0.000002947 -0.000002843 4 6 0.000009588 -0.000009375 -0.000000172 5 6 -0.000003100 0.000000328 0.000002763 6 6 -0.000000037 -0.000002325 -0.000000313 7 1 -0.000000203 0.000000049 0.000000024 8 1 -0.000000021 -0.000000013 -0.000000074 9 1 0.000000141 -0.000000104 0.000000024 10 1 0.000000032 -0.000000028 -0.000000041 11 6 -0.000017818 0.000000441 -0.000014316 12 1 0.000001448 -0.000000172 0.000003326 13 1 0.000002476 0.000001774 0.000002755 14 6 -0.000005893 0.000003413 -0.000001819 15 1 0.000000264 -0.000000617 -0.000000763 16 1 -0.000000300 0.000000988 -0.000000844 17 16 0.000002200 -0.000011574 0.000004283 18 8 0.000000229 -0.000000309 0.000000750 19 8 0.000008011 0.000012130 0.000006876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017818 RMS 0.000004697 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 2.766639 -1.137194 -0.432179 2 6 0 1.612234 -1.553236 0.144117 3 6 0 0.632349 -0.604047 0.661487 4 6 0 0.931629 0.813382 0.528727 5 6 0 2.175116 1.198092 -0.124475 6 6 0 3.057733 0.272234 -0.573665 7 1 0 3.505220 -1.847517 -0.804351 8 1 0 1.384350 -2.612418 0.255841 9 1 0 2.372624 2.265554 -0.228735 10 1 0 3.994816 0.555489 -1.047492 11 6 0 -0.011766 1.761255 0.853760 12 1 0 -0.818508 1.591687 1.558842 13 1 0 0.093428 2.798973 0.557710 14 6 0 -0.594652 -1.039279 1.109603 15 1 0 -1.197606 -0.470807 1.810917 16 1 0 -0.849651 -2.091415 1.129964 17 16 0 -1.930267 -0.169360 -0.579488 18 8 0 -3.206407 -0.647284 -0.148240 19 8 0 -1.399296 1.190537 -0.523166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 C 2.456734 1.459043 0.000000 4 C 2.845233 2.492394 1.454750 0.000000 5 C 2.428609 2.821132 2.499115 1.456344 0.000000 6 C 1.446113 2.436600 2.859363 2.455286 1.355728 7 H 1.090217 2.137659 3.456629 3.934571 3.392218 8 H 2.135504 1.089164 2.182569 3.466342 3.910235 9 H 3.431521 3.911569 3.472127 2.181518 1.090576 10 H 2.179956 3.397551 3.946051 3.454576 2.139207 11 C 4.215943 3.758566 2.458964 1.376264 2.461006 12 H 4.925873 4.219063 2.780554 2.174827 3.456915 13 H 4.859974 4.628126 3.446991 2.155456 2.713231 14 C 3.699318 2.463059 1.376868 2.469676 3.768341 15 H 4.603345 3.441667 2.165104 2.797640 4.231574 16 H 4.053193 2.705995 2.151292 3.460100 4.641518 17 S 4.797846 3.871438 2.880273 3.222479 4.350992 18 O 5.999825 4.911773 3.923464 4.440176 5.689180 19 O 4.773010 4.128302 2.958296 2.584944 3.596587 6 7 8 9 10 6 C 0.000000 7 H 2.178716 0.000000 8 H 3.436496 2.491419 0.000000 9 H 2.135808 4.304818 5.000611 0.000000 10 H 1.087598 2.464399 4.306837 2.495234 0.000000 11 C 3.698182 5.304880 4.629866 2.666727 4.595795 12 H 4.616686 6.008945 4.921879 3.719254 5.570886 13 H 4.056048 5.923293 5.571423 2.469365 4.778150 14 C 4.230056 4.596239 2.668356 4.638728 5.315972 15 H 4.934192 5.554415 3.697466 4.939068 6.015399 16 H 4.874099 4.771369 2.454851 5.586797 5.934330 17 S 5.007513 5.693091 4.201546 4.956481 5.987574 18 O 6.345545 6.849596 5.009998 6.294179 7.356149 19 O 4.550928 5.776081 4.776820 3.933158 5.456615 11 12 13 14 15 11 C 0.000000 12 H 1.084770 0.000000 13 H 1.084237 1.814230 0.000000 14 C 2.871968 2.678415 3.938301 0.000000 15 H 2.702678 2.112141 3.732125 1.085612 0.000000 16 H 3.952393 3.708119 5.013259 1.082788 1.791965 17 S 3.076056 2.984921 3.768230 2.322425 2.518273 18 O 4.124414 3.691772 4.823273 2.925251 2.811533 19 O 2.036390 2.198407 2.446136 2.878449 2.872053 16 17 18 19 16 H 0.000000 17 S 2.790028 0.000000 18 O 3.045261 1.429307 0.000000 19 O 3.715665 1.460966 2.604574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253749 0.6935006 0.5933542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6698687579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 6.022538 -1.355946 -0.817902 Rot= 1.000000 0.000041 0.000020 -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) = -0.392562795173E-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=1.11D-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=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-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=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-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=5.48D-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 0.000161420 0.000283059 0.000022269 2 6 -0.000268201 0.000151474 0.000261016 3 6 0.000449710 0.000344157 -0.000530990 4 6 0.000247582 -0.000761379 -0.000501216 5 6 -0.000484753 -0.000001864 0.000214668 6 6 0.000015224 -0.000255558 0.000087618 7 1 -0.000005436 0.000003357 0.000008806 8 1 -0.000003939 0.000008932 0.000009996 9 1 -0.000025584 -0.000005785 0.000006013 10 1 -0.000005838 0.000011848 0.000018302 11 6 -0.002626980 -0.000547303 -0.001930351 12 1 0.000188458 0.000057440 0.000056628 13 1 -0.000151424 -0.000073102 -0.000171424 14 6 -0.001707865 0.000536871 -0.001639450 15 1 0.000117487 -0.000117176 0.000042428 16 1 -0.000046956 0.000020765 -0.000087517 17 16 0.001718573 -0.001086760 0.001862699 18 8 0.000128673 0.000377992 0.000184232 19 8 0.002299848 0.001053032 0.002086271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626980 RMS 0.000812486 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 = 0.000003643 at pt 43 Maximum DWI gradient std dev = 0.070577268 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # 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 2.767224 -1.135770 -0.431782 2 6 0 1.611174 -1.552108 0.145566 3 6 0 0.633485 -0.602338 0.658324 4 6 0 0.931320 0.809607 0.525529 5 6 0 2.172456 1.197607 -0.123297 6 6 0 3.057598 0.271241 -0.572866 7 1 0 3.504727 -1.847478 -0.803615 8 1 0 1.383893 -2.611335 0.257007 9 1 0 2.370310 2.264914 -0.227631 10 1 0 3.994393 0.556712 -1.045770 11 6 0 -0.029205 1.755597 0.838079 12 1 0 -0.814880 1.591033 1.568677 13 1 0 0.075510 2.792151 0.535984 14 6 0 -0.605557 -1.034725 1.096091 15 1 0 -1.193216 -0.474767 1.817416 16 1 0 -0.855478 -2.088252 1.119224 17 16 0 -1.924842 -0.171661 -0.573979 18 8 0 -3.205818 -0.645230 -0.147160 19 8 0 -1.386408 1.195068 -0.510732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454735 1.456317 0.000000 4 C 2.841035 2.486820 1.449113 0.000000 5 C 2.427666 2.819266 2.493825 1.453251 0.000000 6 C 1.443572 2.435752 2.855747 2.453032 1.357845 7 H 1.090274 2.138628 3.454224 3.930540 3.392686 8 H 2.136663 1.089053 2.181796 3.461180 3.908261 9 H 3.429850 3.909632 3.467363 2.180793 1.090493 10 H 2.178857 3.397961 3.942465 3.451862 2.140364 11 C 4.218124 3.756506 2.455876 1.383906 2.466356 12 H 4.926334 4.217857 2.781615 2.178991 3.455682 13 H 4.859060 4.624206 3.442218 2.159399 2.715586 14 C 3.704088 2.466796 1.383411 2.467609 3.766640 15 H 4.602272 3.438074 2.167166 2.798615 4.229770 16 H 4.054234 2.705518 2.153457 3.455822 4.637792 17 S 4.792204 3.863521 2.872123 3.213949 4.343485 18 O 5.999907 4.910350 3.923123 4.436775 5.685284 19 O 4.763580 4.118641 2.945730 2.567933 3.579892 6 7 8 9 10 6 C 0.000000 7 H 2.177645 0.000000 8 H 3.434999 2.491251 0.000000 9 H 2.136887 4.304698 4.998569 0.000000 10 H 1.087528 2.465469 4.306792 2.494986 0.000000 11 C 3.704381 5.307163 4.626509 2.674474 4.601691 12 H 4.617808 6.009170 4.920871 3.718369 5.570840 13 H 4.059235 5.922855 5.566629 2.475317 4.780877 14 C 4.231982 4.600423 2.673513 4.636339 5.317874 15 H 4.933498 5.552009 3.693411 4.938298 6.014406 16 H 4.872631 4.771443 2.455975 5.582989 5.933319 17 S 5.002087 5.686943 4.194076 4.950271 5.982513 18 O 6.344409 6.848923 5.009428 6.290359 7.354944 19 O 4.539439 5.767674 4.769978 3.916330 5.444886 11 12 13 14 15 11 C 0.000000 12 H 1.085421 0.000000 13 H 1.084745 1.817123 0.000000 14 C 2.860883 2.676146 3.927156 0.000000 15 H 2.699731 2.114838 3.731553 1.085912 0.000000 16 H 3.941693 3.706857 5.002524 1.083012 1.790216 17 S 3.049864 2.988324 3.744010 2.296634 2.519111 18 O 4.101895 3.696154 4.800978 2.908391 2.817656 19 O 1.993861 2.192572 2.404889 2.857199 2.871575 16 17 18 19 16 H 0.000000 17 S 2.771966 0.000000 18 O 3.034821 1.430853 0.000000 19 O 3.703894 1.470326 2.613262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385336 0.6958879 0.5946071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865425676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -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) = -0.464846972307E-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=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-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=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319116 0.000587726 0.000061013 2 6 -0.000515218 0.000379154 0.000576124 3 6 0.000805662 0.000664262 -0.001175357 4 6 0.000320751 -0.001532788 -0.001147553 5 6 -0.001006526 -0.000077294 0.000501579 6 6 0.000019776 -0.000515896 0.000223214 7 1 -0.000016208 0.000003553 0.000015952 8 1 -0.000011940 0.000025607 0.000026104 9 1 -0.000060152 -0.000016223 0.000024475 10 1 -0.000012201 0.000031008 0.000040187 11 6 -0.006173865 -0.001629550 -0.004927104 12 1 0.000297952 0.000064505 0.000184723 13 1 -0.000426832 -0.000160737 -0.000504167 14 6 -0.003900794 0.001436592 -0.004125530 15 1 0.000219635 -0.000199897 0.000138615 16 1 -0.000134888 0.000072827 -0.000246434 17 16 0.004327487 -0.002411059 0.004572342 18 8 0.000242184 0.000822730 0.000460396 19 8 0.005706062 0.002455481 0.005301422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173865 RMS 0.001974604 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 = 0.000005287 at pt 68 Maximum DWI gradient std dev = 0.038376065 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 2.767999 -1.134190 -0.431539 2 6 0 1.609986 -1.550936 0.147151 3 6 0 0.635269 -0.600513 0.655034 4 6 0 0.931654 0.805497 0.522284 5 6 0 2.169803 1.197171 -0.121859 6 6 0 3.057592 0.269925 -0.572162 7 1 0 3.504102 -1.847523 -0.803180 8 1 0 1.383383 -2.610255 0.257930 9 1 0 2.368174 2.264239 -0.226642 10 1 0 3.993884 0.557877 -1.044432 11 6 0 -0.047222 1.750109 0.822498 12 1 0 -0.809640 1.591540 1.579573 13 1 0 0.059553 2.786013 0.516671 14 6 0 -0.616688 -1.030132 1.083181 15 1 0 -1.187444 -0.479555 1.825378 16 1 0 -0.860318 -2.085306 1.110137 17 16 0 -1.919844 -0.174303 -0.568816 18 8 0 -3.205484 -0.643540 -0.146066 19 8 0 -1.373294 1.200671 -0.498478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452343 1.453039 0.000000 4 C 2.836252 2.480652 1.443028 0.000000 5 C 2.426723 2.817420 2.487976 1.449602 0.000000 6 C 1.440547 2.434853 2.851547 2.450360 1.360414 7 H 1.090325 2.139806 3.451322 3.925922 3.393334 8 H 2.138059 1.088934 2.180924 3.455619 3.906301 9 H 3.427997 3.907702 3.462241 2.180003 1.090397 10 H 2.177504 3.398519 3.938317 3.448648 2.141753 11 C 4.221049 3.754908 2.453418 1.393061 2.472398 12 H 4.926832 4.216821 2.783456 2.183535 3.453619 13 H 4.858269 4.620554 3.437899 2.164033 2.717591 14 C 3.709623 2.470924 1.391143 2.466070 3.765307 15 H 4.600842 3.433645 2.169474 2.799997 4.227795 16 H 4.055376 2.704680 2.156041 3.451590 4.634016 17 S 4.787076 3.855830 2.864972 3.206485 4.336580 18 O 6.000394 4.908981 3.923645 4.434220 5.681770 19 O 4.754615 4.109518 2.934140 2.551647 3.563060 6 7 8 9 10 6 C 0.000000 7 H 2.176310 0.000000 8 H 3.433288 2.491016 0.000000 9 H 2.138217 4.304570 4.996531 0.000000 10 H 1.087474 2.466584 4.306730 2.494672 0.000000 11 C 3.711588 5.310149 4.623650 2.683125 4.608403 12 H 4.618670 6.009412 4.920485 3.716643 5.570252 13 H 4.062572 5.922549 5.562300 2.480825 4.783367 14 C 4.234458 4.605148 2.679199 4.634428 5.320327 15 H 4.932570 5.548987 3.688622 4.937774 6.013172 16 H 4.871064 4.771319 2.456832 5.579309 5.932273 17 S 4.997221 5.681001 4.186726 4.944762 5.977832 18 O 6.343665 6.848351 5.008880 6.287077 7.354003 19 O 4.528186 5.759628 4.763882 3.899187 5.433033 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.085370 1.819897 0.000000 14 C 2.849910 2.675220 3.916785 0.000000 15 H 2.697642 2.119573 3.732512 1.086165 0.000000 16 H 3.931192 3.707039 4.992807 1.083270 1.788021 17 S 3.024207 2.994383 3.722871 2.271509 2.522252 18 O 4.079496 3.703172 4.781372 2.891776 2.825946 19 O 1.950725 2.188328 2.365775 2.837355 2.873674 16 17 18 19 16 H 0.000000 17 S 2.755614 0.000000 18 O 3.025977 1.432400 0.000000 19 O 3.694378 1.481289 2.623400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508667 0.6981057 0.5957354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747473943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000059 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) = -0.611366961476E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=6.63D-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=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-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=2.67D-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=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000592697 0.001040642 0.000069037 2 6 -0.000865777 0.000710554 0.001042662 3 6 0.001428543 0.001085786 -0.002074551 4 6 0.000582020 -0.002610238 -0.002018955 5 6 -0.001682280 -0.000182352 0.000984488 6 6 0.000063395 -0.000965632 0.000377423 7 1 -0.000035835 0.000000390 0.000016048 8 1 -0.000025239 0.000049362 0.000039397 9 1 -0.000103086 -0.000033027 0.000045146 10 1 -0.000024881 0.000056122 0.000055762 11 6 -0.011159559 -0.003108663 -0.009059482 12 1 0.000466684 0.000104838 0.000415094 13 1 -0.000734084 -0.000278191 -0.000870192 14 6 -0.006871078 0.002709527 -0.007326342 15 1 0.000386013 -0.000324258 0.000334213 16 1 -0.000222086 0.000136767 -0.000414510 17 16 0.007499359 -0.004564552 0.007902629 18 8 0.000234166 0.001239239 0.000862516 19 8 0.010471030 0.004933684 0.009619616 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159559 RMS 0.003560838 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016175630 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 = 0.80762 # 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 2.768949 -1.132485 -0.431422 2 6 0 1.608677 -1.549745 0.148854 3 6 0 0.637554 -0.598727 0.651628 4 6 0 0.932518 0.801233 0.518974 5 6 0 2.167162 1.196803 -0.120191 6 6 0 3.057693 0.268332 -0.571534 7 1 0 3.503369 -1.847642 -0.802991 8 1 0 1.382860 -2.609218 0.258632 9 1 0 2.366202 2.263559 -0.225761 10 1 0 3.993298 0.559001 -1.043441 11 6 0 -0.065692 1.744772 0.807019 12 1 0 -0.803085 1.593050 1.590867 13 1 0 0.045294 2.780513 0.499550 14 6 0 -0.627933 -1.025553 1.070878 15 1 0 -1.180638 -0.484948 1.834189 16 1 0 -0.864479 -2.082550 1.102239 17 16 0 -1.915206 -0.177237 -0.563959 18 8 0 -3.205346 -0.642134 -0.144955 19 8 0 -1.360038 1.207187 -0.486369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362740 0.000000 3 C 2.449641 1.449239 0.000000 4 C 2.831077 2.474121 1.436833 0.000000 5 C 2.425818 2.815637 2.481800 1.445459 0.000000 6 C 1.437113 2.433930 2.846926 2.447358 1.363383 7 H 1.090360 2.141170 3.447984 3.920893 3.394158 8 H 2.139663 1.088819 2.179908 3.449892 3.904411 9 H 3.426020 3.905824 3.456980 2.179100 1.090289 10 H 2.175942 3.399235 3.933778 3.445024 2.143351 11 C 4.224634 3.753735 2.451671 1.403446 2.479037 12 H 4.927232 4.215821 2.785946 2.188206 3.450666 13 H 4.857629 4.617173 3.434118 2.169123 2.719290 14 C 3.715797 2.475343 1.399789 2.465107 3.764315 15 H 4.599080 3.428472 2.171916 2.801692 4.225594 16 H 4.056666 2.703576 2.158909 3.447550 4.630263 17 S 4.782402 3.848327 2.858651 3.199950 4.330201 18 O 6.001226 4.907637 3.924833 4.432384 5.678568 19 O 4.746117 4.100909 2.923481 2.536007 3.546172 6 7 8 9 10 6 C 0.000000 7 H 2.174752 0.000000 8 H 3.431404 2.490702 0.000000 9 H 2.139778 4.304453 4.994552 0.000000 10 H 1.087447 2.467748 4.306669 2.494305 0.000000 11 C 3.719653 5.313734 4.621283 2.692561 4.615805 12 H 4.619141 6.009531 4.920595 3.714040 5.569032 13 H 4.066058 5.922391 5.558446 2.485947 4.785673 14 C 4.237393 4.610300 2.685335 4.632966 5.323244 15 H 4.931367 5.545410 3.683262 4.937383 6.011671 16 H 4.869456 4.771077 2.457557 5.575800 5.931251 17 S 4.992826 5.675239 4.179524 4.939870 5.973472 18 O 6.343231 6.847855 5.008387 6.284244 7.353263 19 O 4.517195 5.751953 4.758515 3.881843 5.421133 11 12 13 14 15 11 C 0.000000 12 H 1.086823 0.000000 13 H 1.086101 1.822303 0.000000 14 C 2.839091 2.675472 3.907146 0.000000 15 H 2.696262 2.125988 3.734622 1.086453 0.000000 16 H 3.920919 3.708445 4.984005 1.083596 1.785509 17 S 2.999066 3.002333 3.704443 2.247087 2.526932 18 O 4.057215 3.712140 4.764091 2.875469 2.835694 19 O 1.907139 2.184948 2.328594 2.818887 2.877585 16 17 18 19 16 H 0.000000 17 S 2.740521 0.000000 18 O 3.018269 1.433930 0.000000 19 O 3.686682 1.493607 2.634713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624133 0.7001754 0.5967485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391407186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000093 -0.000061 -0.000018 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) = -0.853433734403E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.46D-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=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-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 0.000997847 0.001635559 0.000042659 2 6 -0.001326169 0.001104077 0.001655785 3 6 0.002312466 0.001482600 -0.003220051 4 6 0.001056529 -0.003869117 -0.003125643 5 6 -0.002482421 -0.000270179 0.001659640 6 6 0.000152468 -0.001617088 0.000547762 7 1 -0.000063501 -0.000006505 0.000008668 8 1 -0.000040436 0.000075587 0.000046742 9 1 -0.000150491 -0.000053116 0.000064016 10 1 -0.000044332 0.000086364 0.000062542 11 6 -0.017385652 -0.004873903 -0.014094947 12 1 0.000709508 0.000195007 0.000708622 13 1 -0.001039092 -0.000401620 -0.001225278 14 6 -0.010476299 0.004229924 -0.010974124 15 1 0.000616380 -0.000494233 0.000602803 16 1 -0.000307431 0.000204117 -0.000583665 17 16 0.011000146 -0.007605653 0.011633441 18 8 0.000104596 0.001618244 0.001373046 19 8 0.016365882 0.008559934 0.014817982 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385652 RMS 0.005497280 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358679 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 = 1.07687 # 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 2.770045 -1.130703 -0.431388 2 6 0 1.607279 -1.548563 0.150650 3 6 0 0.640107 -0.597151 0.648125 4 6 0 0.933712 0.797050 0.515578 5 6 0 2.164547 1.196512 -0.118344 6 6 0 3.057874 0.266538 -0.570948 7 1 0 3.502552 -1.847820 -0.802979 8 1 0 1.382363 -2.608254 0.259151 9 1 0 2.364357 2.262897 -0.224986 10 1 0 3.992647 0.560109 -1.042732 11 6 0 -0.084469 1.739504 0.791591 12 1 0 -0.795493 1.595419 1.601958 13 1 0 0.032425 2.775531 0.484292 14 6 0 -0.639166 -1.021019 1.059096 15 1 0 -1.173151 -0.490763 1.843280 16 1 0 -0.868254 -2.079957 1.095034 17 16 0 -1.910824 -0.180423 -0.559330 18 8 0 -3.205358 -0.640915 -0.143822 19 8 0 -1.346688 1.214471 -0.474345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365796 0.000000 3 C 2.446765 1.445022 0.000000 4 C 2.825791 2.467542 1.430933 0.000000 5 C 2.424985 2.813955 2.475604 1.440965 0.000000 6 C 1.433389 2.433007 2.842129 2.444187 1.366651 7 H 1.090368 2.142667 3.444338 3.915720 3.395134 8 H 2.141416 1.088717 2.178711 3.444291 3.902635 9 H 3.423989 3.904036 3.451845 2.178047 1.090171 10 H 2.174245 3.400093 3.929092 3.441155 2.145099 11 C 4.228713 3.752892 2.450622 1.414601 2.486141 12 H 4.927402 4.214764 2.788926 2.192662 3.446796 13 H 4.857128 4.614030 3.430904 2.174324 2.720738 14 C 3.722404 2.479938 1.408936 2.464698 3.763591 15 H 4.597002 3.422678 2.174308 2.803592 4.223161 16 H 4.058111 2.702315 2.161850 3.443839 4.626599 17 S 4.778068 3.840954 2.852869 3.194099 4.324242 18 O 6.002335 4.906324 3.926411 4.431078 5.675621 19 O 4.738056 4.092785 2.913635 2.520796 3.529281 6 7 8 9 10 6 C 0.000000 7 H 2.173036 0.000000 8 H 3.429407 2.490297 0.000000 9 H 2.141519 4.304364 4.992676 0.000000 10 H 1.087457 2.468966 4.306623 2.493897 0.000000 11 C 3.728333 5.317731 4.619317 2.702613 4.623698 12 H 4.619079 6.009393 4.921083 3.710512 5.567094 13 H 4.069634 5.922349 5.555012 2.490738 4.787823 14 C 4.240632 4.615707 2.691804 4.631860 5.326475 15 H 4.929866 5.541343 3.677483 4.937036 6.009896 16 H 4.867856 4.770774 2.458267 5.572487 5.930291 17 S 4.988775 5.669587 4.172452 4.935461 5.969341 18 O 6.343027 6.847420 5.007993 6.281755 7.352671 19 O 4.506448 5.744628 4.753837 3.864354 5.409228 11 12 13 14 15 11 C 0.000000 12 H 1.087663 0.000000 13 H 1.086944 1.824086 0.000000 14 C 2.828381 2.676731 3.898106 0.000000 15 H 2.695435 2.133780 3.737504 1.086856 0.000000 16 H 3.910842 3.710884 4.975941 1.084031 1.782799 17 S 2.974337 3.011436 3.688228 2.223290 2.532392 18 O 4.035015 3.722417 4.748670 2.859516 2.846223 19 O 1.863183 2.181736 2.292999 2.801686 2.882590 16 17 18 19 16 H 0.000000 17 S 2.726189 0.000000 18 O 3.011255 1.435451 0.000000 19 O 3.680368 1.507050 2.646953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732726 0.7021332 0.5976644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862096048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000056 -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) = -0.120424455197E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-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=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-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 0.001485170 0.002273732 0.000005302 2 6 -0.001831741 0.001483768 0.002338130 3 6 0.003215447 0.001655851 -0.004491083 4 6 0.001583295 -0.004982191 -0.004383528 5 6 -0.003295883 -0.000306247 0.002441193 6 6 0.000270139 -0.002363522 0.000736073 7 1 -0.000095015 -0.000016811 -0.000003563 8 1 -0.000051914 0.000097681 0.000047871 9 1 -0.000196213 -0.000071646 0.000079234 10 1 -0.000068938 0.000119380 0.000061256 11 6 -0.024075203 -0.006775199 -0.019481991 12 1 0.000992536 0.000325702 0.000981379 13 1 -0.001310244 -0.000513404 -0.001526754 14 6 -0.014210300 0.005789704 -0.014628424 15 1 0.000868664 -0.000683275 0.000869288 16 1 -0.000399129 0.000269191 -0.000760294 17 16 0.014546263 -0.011189470 0.015429932 18 8 -0.000089356 0.001984774 0.001935817 19 8 0.022662422 0.012901982 0.020350161 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075203 RMS 0.007564718 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 = 0.000001704 at pt 25 Maximum DWI gradient std dev = 0.005510729 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34613 # 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 2.771241 -1.128902 -0.431389 2 6 0 1.605842 -1.547421 0.152503 3 6 0 0.642664 -0.595921 0.644547 4 6 0 0.934996 0.793172 0.512077 5 6 0 2.161988 1.196298 -0.116373 6 6 0 3.058103 0.264636 -0.570366 7 1 0 3.501673 -1.848046 -0.803078 8 1 0 1.381927 -2.607386 0.259534 9 1 0 2.362607 2.262273 -0.224289 10 1 0 3.991939 0.561225 -1.042225 11 6 0 -0.103409 1.734188 0.776130 12 1 0 -0.787187 1.598473 1.612300 13 1 0 0.020604 2.770914 0.470514 14 6 0 -0.650269 -1.016531 1.047695 15 1 0 -1.165352 -0.496805 1.852109 16 1 0 -0.871944 -2.077472 1.088036 17 16 0 -1.906580 -0.183815 -0.554832 18 8 0 -3.205463 -0.639787 -0.142664 19 8 0 -1.333282 1.222363 -0.462327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369030 0.000000 3 C 2.443879 1.440545 0.000000 4 C 2.820689 2.461239 1.425688 0.000000 5 C 2.424248 2.812399 2.469695 1.436304 0.000000 6 C 1.429528 2.432109 2.837414 2.441028 1.370083 7 H 1.090345 2.144222 3.440548 3.910690 3.396226 8 H 2.143241 1.088632 2.177323 3.439086 3.901001 9 H 3.421979 3.902362 3.447079 2.176825 1.090044 10 H 2.172499 3.401061 3.924516 3.437230 2.146915 11 C 4.233084 3.752254 2.450173 1.426016 2.493573 12 H 4.927236 4.213579 2.792201 2.196570 3.442047 13 H 4.856747 4.611087 3.428239 2.179290 2.722017 14 C 3.729215 2.484602 1.418139 2.464747 3.763038 15 H 4.594635 3.416427 2.176454 2.805564 4.220510 16 H 4.059709 2.701037 2.164651 3.440546 4.623085 17 S 4.773933 3.833648 2.847277 3.188629 4.318588 18 O 6.003631 4.905057 3.928067 4.430063 5.672868 19 O 4.730382 4.085115 2.904426 2.505744 3.512445 6 7 8 9 10 6 C 0.000000 7 H 2.171252 0.000000 8 H 3.427362 2.489792 0.000000 9 H 2.143371 4.304323 4.990931 0.000000 10 H 1.087504 2.470250 4.306603 2.493453 0.000000 11 C 3.737351 5.321928 4.617614 2.713106 4.631860 12 H 4.618378 6.008899 4.921817 3.706061 5.564390 13 H 4.073238 5.922387 5.551920 2.495285 4.789844 14 C 4.244000 4.621191 2.698488 4.630974 5.329838 15 H 4.928058 5.536876 3.671441 4.936642 6.007848 16 H 4.866317 4.770480 2.459097 5.569372 5.929426 17 S 4.984920 5.663965 4.165473 4.931385 5.965330 18 O 6.342963 6.847023 5.007730 6.279492 7.352159 19 O 4.495907 5.737623 4.749781 3.846774 5.397348 11 12 13 14 15 11 C 0.000000 12 H 1.088647 0.000000 13 H 1.087924 1.825053 0.000000 14 C 2.817670 2.678764 3.889466 0.000000 15 H 2.694955 2.142593 3.740759 1.087432 0.000000 16 H 3.900857 3.714109 4.968382 1.084602 1.780001 17 S 2.949851 3.020935 3.673662 2.199961 2.537862 18 O 4.012815 3.733331 4.734593 2.843925 2.856854 19 O 1.818881 2.178016 2.258585 2.785556 2.887966 16 17 18 19 16 H 0.000000 17 S 2.712088 0.000000 18 O 3.004475 1.436973 0.000000 19 O 3.674965 1.521369 2.659859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836088 0.7040230 0.5985071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239033144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.166229627389E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=9.87D-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=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-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=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-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 0.001955972 0.002809353 -0.000001529 2 6 -0.002267478 0.001762318 0.002966799 3 6 0.003788905 0.001471992 -0.005705276 4 6 0.001887199 -0.005608096 -0.005640413 5 6 -0.003970657 -0.000282185 0.003189574 6 6 0.000382821 -0.003024501 0.000946914 7 1 -0.000124230 -0.000029188 -0.000015935 8 1 -0.000054322 0.000109992 0.000045418 9 1 -0.000233770 -0.000083866 0.000091392 10 1 -0.000095331 0.000151753 0.000055953 11 6 -0.030148934 -0.008647900 -0.024505552 12 1 0.001257836 0.000469060 0.001144437 13 1 -0.001519472 -0.000601591 -0.001743163 14 6 -0.017431379 0.007171584 -0.017846736 15 1 0.001084526 -0.000853089 0.001050972 16 1 -0.000504156 0.000328277 -0.000948990 17 16 0.017871280 -0.014752258 0.018949386 18 8 -0.000262064 0.002379301 0.002476266 19 8 0.028383254 0.017229044 0.025490483 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148934 RMS 0.009470482 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457345 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61541 # 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 2.772495 -1.127138 -0.431381 2 6 0 1.604419 -1.546347 0.154382 3 6 0 0.644996 -0.595109 0.640898 4 6 0 0.936150 0.789745 0.508451 5 6 0 2.159514 1.196154 -0.114324 6 6 0 3.058354 0.262715 -0.569752 7 1 0 3.500760 -1.848314 -0.803232 8 1 0 1.381587 -2.606627 0.259835 9 1 0 2.360927 2.261701 -0.223629 10 1 0 3.991181 0.562368 -1.041844 11 6 0 -0.122378 1.728719 0.760562 12 1 0 -0.778491 1.602025 1.621461 13 1 0 0.009565 2.766539 0.457886 14 6 0 -0.661160 -1.012075 1.036518 15 1 0 -1.157560 -0.502912 1.860241 16 1 0 -0.875802 -2.075030 1.080852 17 16 0 -1.902356 -0.187379 -0.550363 18 8 0 -3.205604 -0.638659 -0.141478 19 8 0 -1.319869 1.230717 -0.450252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372317 0.000000 3 C 2.441124 1.435982 0.000000 4 C 2.816005 2.455457 1.421313 0.000000 5 C 2.423625 2.810986 2.464294 1.431655 0.000000 6 C 1.425676 2.431255 2.832990 2.438039 1.373549 7 H 1.090293 2.145767 3.436775 3.906033 3.397399 8 H 2.145063 1.088563 2.175771 3.434467 3.899527 9 H 3.420055 3.900824 3.442846 2.175451 1.089911 10 H 2.170781 3.402097 3.920245 3.433413 2.148716 11 C 4.237563 3.751711 2.450175 1.437259 2.501216 12 H 4.926661 4.212223 2.795571 2.199678 3.436503 13 H 4.856470 4.608325 3.426068 2.183766 2.723199 14 C 3.736035 2.489269 1.427032 2.465119 3.762568 15 H 4.592006 3.409874 2.178188 2.807475 4.217666 16 H 4.061456 2.699880 2.167154 3.437695 4.619766 17 S 4.769857 3.826347 2.841540 3.183233 4.313129 18 O 6.005025 4.903851 3.929521 4.429094 5.670253 19 O 4.723058 4.077882 2.895676 2.490621 3.495733 6 7 8 9 10 6 C 0.000000 7 H 2.169488 0.000000 8 H 3.425330 2.489186 0.000000 9 H 2.145263 4.304345 4.989335 0.000000 10 H 1.087579 2.471606 4.306609 2.492977 0.000000 11 C 3.746460 5.326138 4.616044 2.723877 4.640087 12 H 4.616985 6.007991 4.922673 3.700740 5.560921 13 H 4.076799 5.922477 5.549107 2.499646 4.791746 14 C 4.247350 4.626614 2.705300 4.630183 5.333173 15 H 4.925950 5.532100 3.665267 4.936127 6.005535 16 H 4.864888 4.770269 2.460177 5.566446 5.928679 17 S 4.981125 5.658296 4.158541 4.927507 5.961330 18 O 6.342954 6.846642 5.007621 6.277349 7.351656 19 O 4.485549 5.730924 4.746293 3.829171 5.385529 11 12 13 14 15 11 C 0.000000 12 H 1.089809 0.000000 13 H 1.089079 1.825112 0.000000 14 C 2.806847 2.681314 3.881058 0.000000 15 H 2.694637 2.152084 3.744074 1.088200 0.000000 16 H 3.890854 3.717857 4.961124 1.085315 1.777186 17 S 2.925453 3.030158 3.660278 2.176897 2.542694 18 O 3.990544 3.744263 4.721433 2.828659 2.867018 19 O 1.774278 2.173237 2.225053 2.770289 2.893128 16 17 18 19 16 H 0.000000 17 S 2.697759 0.000000 18 O 2.997538 1.438505 0.000000 19 O 3.670073 1.536329 2.673183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935990 0.7058863 0.5993009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596918895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.221087001162E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 0.002319109 0.003133452 0.000057051 2 6 -0.002539851 0.001881487 0.003437534 3 6 0.003810417 0.000960059 -0.006723090 4 6 0.001769439 -0.005618921 -0.006757010 5 6 -0.004400951 -0.000210715 0.003783073 6 6 0.000460572 -0.003451025 0.001181939 7 1 -0.000145782 -0.000041535 -0.000023652 8 1 -0.000045139 0.000109982 0.000043587 9 1 -0.000258913 -0.000087502 0.000102912 10 1 -0.000119569 0.000180230 0.000051910 11 6 -0.034698538 -0.010305909 -0.028532840 12 1 0.001451991 0.000594400 0.001152087 13 1 -0.001647245 -0.000658896 -0.001860112 14 6 -0.019695628 0.008222101 -0.020349784 15 1 0.001219075 -0.000974189 0.001101540 16 1 -0.000622146 0.000378076 -0.001144296 17 16 0.020790515 -0.017800354 0.021957888 18 8 -0.000334489 0.002835154 0.002933113 19 8 0.032687135 0.020854105 0.029588152 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698538 RMS 0.010972109 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718030 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 = 1.88470 # 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 2.773771 -1.125452 -0.431324 2 6 0 1.603048 -1.545365 0.156261 3 6 0 0.646942 -0.594718 0.637161 4 6 0 0.937003 0.786827 0.504674 5 6 0 2.157140 1.196072 -0.112233 6 6 0 3.058607 0.260845 -0.569073 7 1 0 3.499836 -1.848619 -0.803392 8 1 0 1.381371 -2.605989 0.260107 9 1 0 2.359304 2.261191 -0.222961 10 1 0 3.990376 0.563553 -1.041517 11 6 0 -0.141251 1.723043 0.744861 12 1 0 -0.769684 1.605909 1.629161 13 1 0 -0.000845 2.762344 0.446172 14 6 0 -0.671816 -1.007634 1.025409 15 1 0 -1.150016 -0.508977 1.867376 16 1 0 -0.880019 -2.072578 1.073203 17 16 0 -1.898047 -0.191096 -0.545829 18 8 0 -3.205731 -0.637455 -0.140259 19 8 0 -1.306523 1.239414 -0.438100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375564 0.000000 3 C 2.438594 1.431480 0.000000 4 C 2.811871 2.450332 1.417869 0.000000 5 C 2.423123 2.809730 2.459516 1.427161 0.000000 6 C 1.421944 2.430464 2.828978 2.435322 1.376951 7 H 1.090218 2.147254 3.433142 3.901887 3.398628 8 H 2.146822 1.088507 2.174113 3.430521 3.898220 9 H 3.418267 3.899436 3.439216 2.173969 1.089775 10 H 2.169148 3.403167 3.916389 3.429816 2.150442 11 C 4.242015 3.751203 2.450482 1.448041 2.508966 12 H 4.925648 4.210680 2.798867 2.201852 3.430265 13 H 4.856280 4.605745 3.424321 2.187613 2.724322 14 C 3.742729 2.493909 1.435395 2.465675 3.762119 15 H 4.589136 3.403143 2.179412 2.809220 4.214656 16 H 4.063352 2.698955 2.169288 3.435256 4.616672 17 S 4.765713 3.818984 2.835374 3.177640 4.307758 18 O 6.006438 4.902711 3.930559 4.427952 5.667714 19 O 4.716083 4.071101 2.887257 2.475291 3.479229 6 7 8 9 10 6 C 0.000000 7 H 2.167816 0.000000 8 H 3.423361 2.488480 0.000000 9 H 2.147138 4.304445 4.987900 0.000000 10 H 1.087671 2.473036 4.306638 2.492469 0.000000 11 C 3.755467 5.330232 4.614530 2.734787 4.648215 12 H 4.614894 6.006654 4.923560 3.694634 5.556726 13 H 4.080253 5.922598 5.546544 2.503837 4.793511 14 C 4.250584 4.631895 2.712195 4.629399 5.336370 15 H 4.923558 5.527094 3.659057 4.935450 6.002967 16 H 4.863610 4.770209 2.461613 5.563704 5.928066 17 S 4.977269 5.652509 4.151605 4.923718 5.957241 18 O 6.342929 6.846261 5.007686 6.275237 7.351097 19 O 4.475389 5.724550 4.743353 3.811641 5.373829 11 12 13 14 15 11 C 0.000000 12 H 1.091163 0.000000 13 H 1.090448 1.824258 0.000000 14 C 2.795854 2.684158 3.872784 0.000000 15 H 2.694357 2.161977 3.747260 1.089148 0.000000 16 H 3.880763 3.721899 4.954047 1.086157 1.774389 17 S 2.901058 3.038587 3.647773 2.153872 2.546401 18 O 3.968176 3.754711 4.708909 2.813634 2.876294 19 O 1.729494 2.167044 2.192270 2.755709 2.897686 16 17 18 19 16 H 0.000000 17 S 2.682837 0.000000 18 O 2.990151 1.440055 0.000000 19 O 3.665410 1.551730 2.686696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033973 0.7077573 0.6000661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994304060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000034 -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) = -0.282300180586E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-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=8.90D-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 0.002527893 0.003213962 0.000195235 2 6 -0.002618484 0.001829347 0.003702286 3 6 0.003271466 0.000271258 -0.007496437 4 6 0.001203596 -0.005124302 -0.007656770 5 6 -0.004565232 -0.000113268 0.004160836 6 6 0.000488767 -0.003584072 0.001437919 7 1 -0.000156428 -0.000051677 -0.000023441 8 1 -0.000025052 0.000098357 0.000046184 9 1 -0.000270375 -0.000083054 0.000116553 10 1 -0.000138537 0.000202520 0.000053465 11 6 -0.037218644 -0.011545279 -0.031134395 12 1 0.001545711 0.000680479 0.001014577 13 1 -0.001683335 -0.000680034 -0.001878046 14 6 -0.020878917 0.008871812 -0.022051440 15 1 0.001255561 -0.001035674 0.001022097 16 1 -0.000745040 0.000414916 -0.001332090 17 16 0.023206125 -0.020073990 0.024345351 18 8 -0.000262386 0.003364006 0.003277545 19 8 0.035063312 0.023344692 0.032200571 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218644 RMS 0.011936062 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118748 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 = 2.15398 # 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 2.775048 -1.123869 -0.431181 2 6 0 1.601751 -1.544497 0.158125 3 6 0 0.648398 -0.594712 0.633288 4 6 0 0.937434 0.784401 0.500699 5 6 0 2.154865 1.196043 -0.110115 6 6 0 3.058847 0.259075 -0.568297 7 1 0 3.498927 -1.848953 -0.803513 8 1 0 1.381308 -2.605481 0.260400 9 1 0 2.357729 2.260748 -0.222232 10 1 0 3.989526 0.564792 -1.041178 11 6 0 -0.159898 1.717166 0.729052 12 1 0 -0.760991 1.609995 1.635258 13 1 0 -0.010677 2.758322 0.435224 14 6 0 -0.682269 -1.003190 1.014205 15 1 0 -1.142893 -0.514951 1.873331 16 1 0 -0.884740 -2.070079 1.064876 17 16 0 -1.893553 -0.194974 -0.541137 18 8 0 -3.205794 -0.636101 -0.138994 19 8 0 -1.293349 1.248364 -0.425891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378707 0.000000 3 C 2.436337 1.427148 0.000000 4 C 2.808330 2.445902 1.415300 0.000000 5 C 2.422747 2.808638 2.455381 1.422913 0.000000 6 C 1.418406 2.429751 2.825424 2.432922 1.380226 7 H 1.090128 2.148655 3.429727 3.898303 3.399898 8 H 2.148481 1.088459 2.172417 3.427254 3.897084 9 H 3.416642 3.898212 3.436187 2.172433 1.089642 10 H 2.167632 3.404246 3.912981 3.426496 2.152054 11 C 4.246355 3.750708 2.450979 1.458196 2.516724 12 H 4.924201 4.208954 2.801974 2.203061 3.423433 13 H 4.856163 4.603363 3.422930 2.190791 2.725377 14 C 3.749232 2.498526 1.443131 2.466294 3.761655 15 H 4.586046 3.396317 2.180090 2.810729 4.211504 16 H 4.065408 2.698346 2.171057 3.433172 4.613822 17 S 4.761383 3.811474 2.828530 3.171606 4.302371 18 O 6.007809 4.901628 3.931022 4.426440 5.665179 19 O 4.709498 4.064818 2.879092 2.459720 3.463038 6 7 8 9 10 6 C 0.000000 7 H 2.166282 0.000000 8 H 3.421485 2.487681 0.000000 9 H 2.148958 4.304632 4.986634 0.000000 10 H 1.087769 2.474537 4.306685 2.491927 0.000000 11 C 3.764235 5.334132 4.613050 2.745700 4.656115 12 H 4.612136 6.004900 4.924421 3.687839 5.551862 13 H 4.083536 5.922733 5.544237 2.507823 4.795097 14 C 4.253654 4.637004 2.719174 4.628569 5.339366 15 H 4.920903 5.521915 3.652869 4.934596 6.000161 16 H 4.862519 4.770357 2.463495 5.561143 5.927602 17 S 4.973245 5.646532 4.144602 4.919926 5.952974 18 O 6.342821 6.845866 5.007942 6.273074 7.350423 19 O 4.465488 5.718556 4.740982 3.794307 5.362333 11 12 13 14 15 11 C 0.000000 12 H 1.092706 0.000000 13 H 1.092065 1.822555 0.000000 14 C 2.784694 2.687125 3.864612 0.000000 15 H 2.694068 2.172079 3.750251 1.090252 0.000000 16 H 3.870581 3.726070 4.947110 1.087113 1.771628 17 S 2.876668 3.045867 3.635995 2.130613 2.548633 18 O 3.945739 3.764304 4.696872 2.798714 2.884387 19 O 1.684749 2.159286 2.160263 2.741677 2.901437 16 17 18 19 16 H 0.000000 17 S 2.667021 0.000000 18 O 2.982095 1.441627 0.000000 19 O 3.660794 1.567403 2.700179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131288 0.7096640 0.6008186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473125404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000028 -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) = -0.346722231725E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=8.85D-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=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-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=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-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 0.002577364 0.003078208 0.000409791 2 6 -0.002526344 0.001629113 0.003761815 3 6 0.002305305 -0.000424749 -0.008046496 4 6 0.000298741 -0.004343584 -0.008319353 5 6 -0.004502313 -0.000010428 0.004316090 6 6 0.000466465 -0.003441163 0.001708052 7 1 -0.000155034 -0.000057809 -0.000013541 8 1 0.000003074 0.000077833 0.000055734 9 1 -0.000269043 -0.000072606 0.000134487 10 1 -0.000150306 0.000217352 0.000063302 11 6 -0.037533672 -0.012162846 -0.032053646 12 1 0.001535358 0.000718754 0.000778538 13 1 -0.001625345 -0.000660672 -0.001805406 14 6 -0.021076969 0.009110477 -0.022982858 15 1 0.001200580 -0.001041954 0.000842900 16 1 -0.000860318 0.000435416 -0.001495689 17 16 0.025069816 -0.021524101 0.026068019 18 8 -0.000038262 0.003958174 0.003510526 19 8 0.035280905 0.024514584 0.033067733 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533672 RMS 0.012316217 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 29 Maximum DWI gradient std dev = 0.002779373 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 = 2.42326 # 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 2.776312 -1.122398 -0.430915 2 6 0 1.600534 -1.543756 0.159971 3 6 0 0.649294 -0.595039 0.629191 4 6 0 0.937356 0.782407 0.496454 5 6 0 2.152669 1.196064 -0.107973 6 6 0 3.059064 0.257437 -0.567384 7 1 0 3.498058 -1.849305 -0.803542 8 1 0 1.381423 -2.605112 0.260775 9 1 0 2.356190 2.260375 -0.221379 10 1 0 3.988635 0.566096 -1.040755 11 6 0 -0.178165 1.711161 0.713226 12 1 0 -0.752567 1.614188 1.639733 13 1 0 -0.019903 2.754511 0.424955 14 6 0 -0.692607 -0.998721 1.002714 15 1 0 -1.136307 -0.520841 1.877996 16 1 0 -0.890091 -2.067513 1.055680 17 16 0 -1.888765 -0.199050 -0.536186 18 8 0 -3.205749 -0.634515 -0.137659 19 8 0 -1.280498 1.257502 -0.413696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.434366 1.423056 0.000000 4 C 2.805361 2.442142 1.413491 0.000000 5 C 2.422496 2.807714 2.451855 1.418953 0.000000 6 C 1.415103 2.429125 2.822321 2.430841 1.383341 7 H 1.090029 2.149957 3.426567 3.895265 3.401200 8 H 2.150021 1.088416 2.170746 3.424621 3.896118 9 H 3.415196 3.897160 3.433709 2.170890 1.089514 10 H 2.166251 3.405325 3.910006 3.423463 2.153535 11 C 4.250535 3.750246 2.451593 1.467638 2.524377 12 H 4.922344 4.207064 2.804834 2.203358 3.416094 13 H 4.856105 4.601210 3.421845 2.193320 2.726323 14 C 3.755527 2.503153 1.450233 2.466880 3.761157 15 H 4.582742 3.389434 2.180227 2.811973 4.208230 16 H 4.067642 2.698116 2.172505 3.431376 4.611226 17 S 4.756742 3.803692 2.820754 3.164895 4.296847 18 O 6.009083 4.900578 3.930772 4.424374 5.662556 19 O 4.703395 4.059124 2.871170 2.443965 3.447300 6 7 8 9 10 6 C 0.000000 7 H 2.164913 0.000000 8 H 3.419724 2.486797 0.000000 9 H 2.150701 4.304910 4.985540 0.000000 10 H 1.087866 2.476105 4.306750 2.491352 0.000000 11 C 3.772655 5.337801 4.611642 2.756461 4.663672 12 H 4.608760 6.002765 4.925234 3.680444 5.546396 13 H 4.086582 5.922869 5.542223 2.511521 4.796440 14 C 4.256545 4.641953 2.726273 4.627664 5.342138 15 H 4.918001 5.516594 3.646718 4.933566 5.997130 16 H 4.861641 4.770762 2.465900 5.558762 5.927301 17 S 4.968939 5.640273 4.137440 4.916047 5.948433 18 O 6.342564 6.845447 5.008408 6.270771 7.349572 19 O 4.455956 5.713040 4.739254 3.777333 5.351168 11 12 13 14 15 11 C 0.000000 12 H 1.094421 0.000000 13 H 1.093950 1.820115 0.000000 14 C 2.773430 2.690108 3.856564 0.000000 15 H 2.693800 2.182287 3.753081 1.091493 0.000000 16 H 3.860375 3.730275 4.940340 1.088174 1.768904 17 S 2.852383 3.051787 3.624908 2.106770 2.549121 18 O 3.923323 3.772783 4.685258 2.783699 2.891086 19 O 1.640395 2.150002 2.129195 2.728072 2.904333 16 17 18 19 16 H 0.000000 17 S 2.650008 0.000000 18 O 2.973183 1.443226 0.000000 19 O 3.656120 1.583205 2.713396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228957 0.7116331 0.6015718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062041434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000089 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) = -0.411117510969E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=3.51D-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=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-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 0.002484416 0.002778990 0.000689611 2 6 -0.002310396 0.001319890 0.003640282 3 6 0.001085474 -0.001003936 -0.008421740 4 6 -0.000779373 -0.003488246 -0.008750039 5 6 -0.004270094 0.000081008 0.004268545 6 6 0.000399859 -0.003077454 0.001983920 7 1 -0.000141663 -0.000058694 0.000007066 8 1 0.000035435 0.000051716 0.000073545 9 1 -0.000256641 -0.000058528 0.000158148 10 1 -0.000153819 0.000224109 0.000082847 11 6 -0.035641239 -0.011977719 -0.031137595 12 1 0.001434639 0.000710252 0.000502695 13 1 -0.001476696 -0.000598378 -0.001653179 14 6 -0.020459939 0.008954017 -0.023207826 15 1 0.001072676 -0.001005159 0.000602568 16 1 -0.000954517 0.000436322 -0.001619944 17 16 0.026343649 -0.022216656 0.027088538 18 8 0.000320819 0.004599619 0.003650951 19 8 0.033267411 0.024328848 0.032041608 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641239 RMS 0.012113244 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= -0.0010892770 Current lowest Hessian eigenvalue = 0.0002128417 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 = 0.002569741 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 = 2.69253 # 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 2.777559 -1.121042 -0.430473 2 6 0 1.599391 -1.543158 0.161807 3 6 0 0.649558 -0.595649 0.624724 4 6 0 0.936694 0.780757 0.491828 5 6 0 2.150518 1.196126 -0.105795 6 6 0 3.059246 0.255950 -0.566280 7 1 0 3.497262 -1.849660 -0.803407 8 1 0 1.381747 -2.604896 0.261308 9 1 0 2.354676 2.260074 -0.220313 10 1 0 3.987707 0.567485 -1.040157 11 6 0 -0.195836 1.705170 0.697548 12 1 0 -0.744504 1.618430 1.642669 13 1 0 -0.028423 2.751000 0.415333 14 6 0 -0.702972 -0.994200 0.990686 15 1 0 -1.130338 -0.526717 1.881291 16 1 0 -0.896205 -2.064873 1.045385 17 16 0 -1.883540 -0.203406 -0.530853 18 8 0 -3.205539 -0.632590 -0.136215 19 8 0 -1.268200 1.266782 -0.401648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419242 0.000000 4 C 2.802902 2.438988 1.412304 0.000000 5 C 2.422367 2.806961 2.448877 1.415292 0.000000 6 C 1.412054 2.428596 2.819629 2.429041 1.386278 7 H 1.089925 2.151162 3.423670 3.892715 3.402528 8 H 2.151436 1.088373 2.169157 3.422551 3.895323 9 H 3.413934 3.896286 3.431716 2.169377 1.089395 10 H 2.165015 3.406403 3.907422 3.420693 2.154875 11 C 4.254525 3.749866 2.452298 1.476308 2.531770 12 H 4.920117 4.205048 2.807449 2.202852 3.408315 13 H 4.856092 4.599331 3.421047 2.195258 2.727084 14 C 3.761633 2.507842 1.456746 2.467354 3.760612 15 H 4.579208 3.382484 2.179850 2.812955 4.204844 16 H 4.070077 2.698314 2.173697 3.429804 4.608889 17 S 4.751629 3.795461 2.811725 3.157241 4.291036 18 O 6.010211 4.899521 3.929652 4.421547 5.659723 19 O 4.697947 4.054174 2.863544 2.428184 3.432223 6 7 8 9 10 6 C 0.000000 7 H 2.163719 0.000000 8 H 3.418091 2.485841 0.000000 9 H 2.152354 4.305278 4.984625 0.000000 10 H 1.087957 2.477736 4.306836 2.490741 0.000000 11 C 3.780617 5.341222 4.610395 2.766857 4.670757 12 H 4.604815 6.000293 4.926010 3.672509 5.540384 13 H 4.089320 5.922993 5.540570 2.514799 4.797445 14 C 4.259262 4.646779 2.733567 4.626665 5.344684 15 H 4.914854 5.511122 3.640569 4.932369 5.993873 16 H 4.860996 4.771468 2.468900 5.556563 5.927174 17 S 4.964212 5.633602 4.129984 4.911990 5.943500 18 O 6.342081 6.844994 5.009112 6.268219 7.348474 19 O 4.446985 5.708174 4.738314 3.760950 5.340530 11 12 13 14 15 11 C 0.000000 12 H 1.096272 0.000000 13 H 1.096099 1.817096 0.000000 14 C 2.762194 2.693073 3.848710 0.000000 15 H 2.693670 2.192593 3.755885 1.092868 0.000000 16 H 3.850290 3.734499 4.933827 1.089345 1.766206 17 S 2.828423 3.056254 3.614587 2.081868 2.547603 18 O 3.901102 3.779975 4.674072 2.768303 2.896204 19 O 1.596991 2.139427 2.099382 2.714796 2.906451 16 17 18 19 16 H 0.000000 17 S 2.631428 0.000000 18 O 2.963213 1.444860 0.000000 19 O 3.651331 1.598997 2.726051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327851 0.7136941 0.6023378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2778804378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.472340595080E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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=3.22D-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=7.28D-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=4.87D-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=7.49D-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 0.002272538 0.002371057 0.001022308 2 6 -0.002021401 0.000942923 0.003365287 3 6 -0.000231438 -0.001401993 -0.008668770 4 6 -0.001862468 -0.002708100 -0.008953649 5 6 -0.003918449 0.000147775 0.004042358 6 6 0.000298258 -0.002556941 0.002255639 7 1 -0.000116780 -0.000053574 0.000039501 8 1 0.000068056 0.000023179 0.000099954 9 1 -0.000234816 -0.000042854 0.000188340 10 1 -0.000148219 0.000222341 0.000112884 11 6 -0.031627818 -0.010856154 -0.028311915 12 1 0.001265950 0.000661540 0.000242465 13 1 -0.001245512 -0.000493214 -0.001432833 14 6 -0.019178452 0.008418991 -0.022767878 15 1 0.000893738 -0.000939435 0.000337122 16 1 -0.001014340 0.000414400 -0.001691887 17 16 0.026972277 -0.022249999 0.027336214 18 8 0.000784061 0.005265930 0.003726004 19 8 0.029044815 0.022834128 0.029058855 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627818 RMS 0.011355501 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 = 0.002596516 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 = 2.96178 # 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 2.778791 -1.119794 -0.429777 2 6 0 1.598302 -1.542724 0.163645 3 6 0 0.649083 -0.596506 0.619654 4 6 0 0.935358 0.779347 0.486645 5 6 0 2.148365 1.196224 -0.103559 6 6 0 3.059383 0.254635 -0.564901 7 1 0 3.496589 -1.849995 -0.802984 8 1 0 1.382319 -2.604852 0.262111 9 1 0 2.353173 2.259848 -0.218898 10 1 0 3.986753 0.568983 -1.039248 11 6 0 -0.212560 1.699447 0.682323 12 1 0 -0.736829 1.622705 1.644239 13 1 0 -0.036039 2.747941 0.406387 14 6 0 -0.713563 -0.989599 0.977781 15 1 0 -1.125058 -0.532725 1.883112 16 1 0 -0.903247 -2.062173 1.033671 17 16 0 -1.877680 -0.208184 -0.524974 18 8 0 -3.205088 -0.630163 -0.134587 19 8 0 -1.256837 1.276169 -0.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.431213 1.415729 0.000000 4 C 2.800860 2.436358 1.411601 0.000000 5 C 2.422353 2.806386 2.446378 1.411919 0.000000 6 C 1.409271 2.428175 2.817296 2.427458 1.389021 7 H 1.089821 2.152273 3.421026 3.890564 3.403873 8 H 2.152729 1.088329 2.167700 3.420964 3.894704 9 H 3.412858 3.895602 3.430138 2.167919 1.089286 10 H 2.163930 3.407485 3.905171 3.418130 2.156064 11 C 4.258294 3.749656 2.453112 1.484112 2.538663 12 H 4.917564 4.202968 2.809880 2.201700 3.400152 13 H 4.856111 4.597803 3.420556 2.196682 2.727543 14 C 3.767587 2.512665 1.462731 2.467656 3.760020 15 H 4.575385 3.375404 2.178984 2.813710 4.201360 16 H 4.072734 2.698985 2.174699 3.428402 4.606819 17 S 4.745822 3.786508 2.800982 3.148297 4.284740 18 O 6.011131 4.898395 3.927423 4.417685 5.656511 19 O 4.693455 4.050244 2.856362 2.412679 3.418162 6 7 8 9 10 6 C 0.000000 7 H 2.162706 0.000000 8 H 3.416600 2.484829 0.000000 9 H 2.153910 4.305736 4.983897 0.000000 10 H 1.088042 2.479423 4.306953 2.490096 0.000000 11 C 3.787962 5.344386 4.609469 2.776551 4.677176 12 H 4.600341 5.997531 4.926794 3.664061 5.533864 13 H 4.091651 5.923095 5.539399 2.517449 4.797975 14 C 4.261819 4.651536 2.741158 4.625561 5.347013 15 H 4.911440 5.505445 3.634321 4.931024 5.990372 16 H 4.860603 4.772513 2.472572 5.554553 5.927231 17 S 4.958869 5.626331 4.122028 4.907645 5.938016 18 O 6.341264 6.844503 5.010097 6.265265 7.347036 19 O 4.438905 5.704255 4.738427 3.745540 5.330749 11 12 13 14 15 11 C 0.000000 12 H 1.098194 0.000000 13 H 1.098471 1.813709 0.000000 14 C 2.751230 2.696078 3.841189 0.000000 15 H 2.693908 2.203103 3.758916 1.094388 0.000000 16 H 3.840609 3.738826 4.927751 1.090651 1.763508 17 S 2.805218 3.059278 3.605239 2.055249 2.543746 18 O 3.879388 3.785755 4.663380 2.752136 2.899506 19 O 1.555479 2.128038 2.071392 2.701781 2.907991 16 17 18 19 16 H 0.000000 17 S 2.610779 0.000000 18 O 2.951941 1.446541 0.000000 19 O 3.646414 1.614612 2.737701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428642 0.7158851 0.6031280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627489699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000013 -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) = -0.527499349383E-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=8.52D-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=2.94D-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=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-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 0.001964896 0.001902393 0.001396379 2 6 -0.001706158 0.000536394 0.002957146 3 6 -0.001515693 -0.001600970 -0.008817188 4 6 -0.002802014 -0.002084046 -0.008918907 5 6 -0.003479237 0.000179895 0.003655402 6 6 0.000174110 -0.001942122 0.002510105 7 1 -0.000080700 -0.000042219 0.000085611 8 1 0.000096929 -0.000004936 0.000134285 9 1 -0.000204599 -0.000027186 0.000225067 10 1 -0.000132255 0.000211315 0.000153979 11 6 -0.025705545 -0.008754864 -0.023642306 12 1 0.001054826 0.000582198 0.000042416 13 1 -0.000946225 -0.000350529 -0.001157080 14 6 -0.017323361 0.007505011 -0.021649198 15 1 0.000685817 -0.000858466 0.000077452 16 1 -0.001025879 0.000365700 -0.001698884 17 16 0.026859753 -0.021700034 0.026678085 18 8 0.001311579 0.005930850 0.003766160 19 8 0.022773758 0.020151616 0.024201477 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859753 RMS 0.010111407 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960306 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 = 3.23094 # 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 2.780007 -1.118655 -0.428689 2 6 0 1.597232 -1.542491 0.165487 3 6 0 0.647683 -0.597593 0.613608 4 6 0 0.933216 0.778062 0.480651 5 6 0 2.146158 1.196347 -0.101242 6 6 0 3.059455 0.253521 -0.563111 7 1 0 3.496134 -1.850272 -0.802041 8 1 0 1.383197 -2.605019 0.263364 9 1 0 2.351679 2.259702 -0.216906 10 1 0 3.985809 0.570619 -1.037793 11 6 0 -0.227713 1.694433 0.668099 12 1 0 -0.729527 1.627030 1.644718 13 1 0 -0.042388 2.745591 0.398264 14 6 0 -0.724596 -0.984933 0.963576 15 1 0 -1.120566 -0.539128 1.883280 16 1 0 -0.911391 -2.059491 1.020104 17 16 0 -1.870907 -0.213606 -0.518347 18 8 0 -3.204282 -0.626965 -0.132647 19 8 0 -1.247088 1.285606 -0.379115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389835 0.000000 3 C 2.429958 1.412546 0.000000 4 C 2.799120 2.434175 1.411252 0.000000 5 C 2.422441 2.806011 2.444312 1.408826 0.000000 6 C 1.406779 2.427882 2.815264 2.426000 1.391531 7 H 1.089721 2.153293 3.418616 3.888700 3.405208 8 H 2.153903 1.088282 2.166428 3.419785 3.894282 9 H 3.411980 3.895136 3.428920 2.166536 1.089192 10 H 2.163010 3.408580 3.903195 3.415703 2.157077 11 C 4.261783 3.749763 2.454113 1.490849 2.544649 12 H 4.914736 4.200927 2.812266 2.200116 3.391670 13 H 4.856147 4.596758 3.420446 2.197672 2.727525 14 C 3.773398 2.517678 1.468217 2.467734 3.759395 15 H 4.571162 3.368082 2.177657 2.814317 4.197819 16 H 4.075610 2.700157 2.175568 3.427140 4.605052 17 S 4.739004 3.776447 2.787842 3.137596 4.277704 18 O 6.011748 4.897102 3.923696 4.412384 5.652669 19 O 4.690461 4.047824 2.849929 2.398025 3.405774 6 7 8 9 10 6 C 0.000000 7 H 2.161878 0.000000 8 H 3.415283 2.483795 0.000000 9 H 2.155358 4.306279 4.983385 0.000000 10 H 1.088120 2.481143 4.307119 2.489424 0.000000 11 C 3.794415 5.347269 4.609136 2.784965 4.682605 12 H 4.595370 5.994536 4.927674 3.655099 5.526867 13 H 4.093420 5.923160 5.538909 2.519143 4.797825 14 C 4.264222 4.656262 2.749139 4.624355 5.349125 15 H 4.907719 5.499452 3.627790 4.929576 5.986591 16 H 4.860475 4.773915 2.476972 5.552769 5.927477 17 S 4.952644 5.618210 4.113286 4.902892 5.931775 18 O 6.339950 6.843986 5.011435 6.261681 7.345128 19 O 4.432310 5.701820 4.740057 3.731796 5.322431 11 12 13 14 15 11 C 0.000000 12 H 1.100066 0.000000 13 H 1.100949 1.810245 0.000000 14 C 2.741022 2.699320 3.834292 0.000000 15 H 2.694930 2.214060 3.762595 1.096079 0.000000 16 H 3.831876 3.743481 4.922466 1.092137 1.760776 17 S 2.783586 3.060970 3.597291 2.026097 2.537082 18 O 3.858763 3.789978 4.653341 2.734719 2.900612 19 O 1.517538 2.116681 2.046259 2.689082 2.909311 16 17 18 19 16 H 0.000000 17 S 2.587430 0.000000 18 O 2.939101 1.448281 0.000000 19 O 3.641453 1.629776 2.747596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531381 0.7182528 0.6039525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582663961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.574299721254E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-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 0.001587350 0.001415949 0.001797610 2 6 -0.001409148 0.000137245 0.002426562 3 6 -0.002642952 -0.001612127 -0.008867630 4 6 -0.003473862 -0.001634449 -0.008613437 5 6 -0.002969814 0.000171827 0.003120038 6 6 0.000046978 -0.001299067 0.002727182 7 1 -0.000033581 -0.000025227 0.000148104 8 1 0.000117615 -0.000029854 0.000173883 9 1 -0.000166378 -0.000012880 0.000266493 10 1 -0.000103886 0.000189686 0.000206357 11 6 -0.018408180 -0.005822525 -0.017531094 12 1 0.000827881 0.000484424 -0.000069379 13 1 -0.000606119 -0.000185363 -0.000845880 14 6 -0.014920105 0.006185155 -0.019763339 15 1 0.000472269 -0.000774904 -0.000146700 16 1 -0.000972979 0.000284889 -0.001626086 17 16 0.025849248 -0.020581050 0.024895484 18 8 0.001850088 0.006558293 0.003803544 19 8 0.014955574 0.016549977 0.017898286 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849248 RMS 0.008531934 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689888 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 = 3.49989 # 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 2.781190 -1.117637 -0.426979 2 6 0 1.596124 -1.542524 0.167288 3 6 0 0.645078 -0.598897 0.606051 4 6 0 0.930100 0.776785 0.473541 5 6 0 2.143858 1.196479 -0.098859 6 6 0 3.059448 0.252660 -0.560710 7 1 0 3.496098 -1.850423 -0.800122 8 1 0 1.384441 -2.605455 0.265338 9 1 0 2.350237 2.259651 -0.213989 10 1 0 3.984991 0.572385 -1.035378 11 6 0 -0.240234 1.690859 0.655815 12 1 0 -0.722576 1.631440 1.644511 13 1 0 -0.046861 2.744350 0.391303 14 6 0 -0.736127 -0.980406 0.947765 15 1 0 -1.117026 -0.546321 1.881564 16 1 0 -0.920637 -2.057098 1.004322 17 16 0 -1.862916 -0.219939 -0.510836 18 8 0 -3.202946 -0.622583 -0.130183 19 8 0 -1.240118 1.294947 -0.369759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 2.428830 1.409764 0.000000 4 C 2.797553 2.432400 1.411133 0.000000 5 C 2.422599 2.805883 2.442665 1.406056 0.000000 6 C 1.404644 2.427753 2.813479 2.424563 1.393702 7 H 1.089635 2.154201 3.416424 3.887002 3.406454 8 H 2.154951 1.088231 2.165414 3.418965 3.894105 9 H 3.411328 3.894944 3.428021 2.165266 1.089120 10 H 2.162282 3.409682 3.901437 3.413353 2.157854 11 C 4.264868 3.750418 2.455451 1.496141 2.549086 12 H 4.911708 4.199120 2.814832 2.198396 3.383042 13 H 4.856172 4.596398 3.420848 2.198301 2.726795 14 C 3.778925 2.522800 1.473107 2.467574 3.758798 15 H 4.566385 3.360409 2.175939 2.814936 4.194376 16 H 4.078570 2.701759 2.176335 3.426054 4.603683 17 S 4.730816 3.764843 2.771477 3.124643 4.269684 18 O 6.011910 4.895494 3.917894 4.405086 5.647856 19 O 4.689857 4.047707 2.844788 2.385266 3.396230 6 7 8 9 10 6 C 0.000000 7 H 2.161235 0.000000 8 H 3.414209 2.482815 0.000000 9 H 2.156666 4.306884 4.983149 0.000000 10 H 1.088193 2.482813 4.307365 2.488768 0.000000 11 C 3.799507 5.349823 4.609811 2.791169 4.686539 12 H 4.589961 5.991395 4.928785 3.645662 5.519474 13 H 4.094387 5.923174 5.539396 2.519403 4.796736 14 C 4.266420 4.660876 2.757409 4.623125 5.350979 15 H 4.903673 5.492999 3.620713 4.928157 5.982528 16 H 4.860595 4.775592 2.481971 5.551326 5.927879 17 S 4.945251 5.609028 4.103470 4.897667 5.924605 18 O 6.337901 6.843508 5.013217 6.257167 7.342600 19 O 4.428216 5.701781 4.743922 3.720964 5.316664 11 12 13 14 15 11 C 0.000000 12 H 1.101683 0.000000 13 H 1.103270 1.807123 0.000000 14 C 2.732545 2.703216 3.828648 0.000000 15 H 2.697443 2.225854 3.767579 1.097950 0.000000 16 H 3.825126 3.748918 4.918657 1.093851 1.758002 17 S 2.765018 3.061617 3.591507 1.993861 2.527144 18 O 3.840244 3.792413 4.644251 2.715733 2.898966 19 O 1.486041 2.106741 2.025796 2.677145 2.910991 16 17 18 19 16 H 0.000000 17 S 2.561005 0.000000 18 O 2.924700 1.450069 0.000000 19 O 3.636808 1.643977 2.754453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633983 0.7208333 0.6048095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544361961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611714935204E-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=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-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=8.25D-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=8.10D-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 0.001183877 0.000957685 0.002196313 2 6 -0.001175846 -0.000210975 0.001784062 3 6 -0.003452038 -0.001466798 -0.008771386 4 6 -0.003787489 -0.001319219 -0.008002869 5 6 -0.002413120 0.000127187 0.002461710 6 6 -0.000049219 -0.000713805 0.002876135 7 1 0.000023397 -0.000005168 0.000228737 8 1 0.000124745 -0.000048353 0.000211170 9 1 -0.000121095 -0.000001591 0.000305967 10 1 -0.000060979 0.000156102 0.000268379 11 6 -0.010948179 -0.002585220 -0.011062165 12 1 0.000613875 0.000384859 -0.000092069 13 1 -0.000278347 -0.000028878 -0.000539356 14 6 -0.011975869 0.004427570 -0.016976093 15 1 0.000283246 -0.000700480 -0.000300069 16 1 -0.000839043 0.000167273 -0.001457915 17 16 0.023742577 -0.018827009 0.021720086 18 8 0.002318928 0.007090269 0.003867772 19 8 0.006810577 0.012596551 0.011281592 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742577 RMS 0.006884149 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424794 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 = 3.76839 # 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 2.782304 -1.116787 -0.424348 2 6 0 1.594901 -1.542906 0.168858 3 6 0 0.641065 -0.600369 0.596497 4 6 0 0.925915 0.775450 0.465158 5 6 0 2.141497 1.196590 -0.096539 6 6 0 3.059375 0.252109 -0.557484 7 1 0 3.496843 -1.850363 -0.796463 8 1 0 1.386031 -2.606212 0.268287 9 1 0 2.348991 2.259703 -0.209781 10 1 0 3.984587 0.574159 -1.031391 11 6 0 -0.248934 1.689565 0.646521 12 1 0 -0.716005 1.635963 1.644108 13 1 0 -0.048825 2.744624 0.385920 14 6 0 -0.747585 -0.976699 0.930840 15 1 0 -1.114536 -0.554780 1.878012 16 1 0 -0.930271 -2.055689 0.986716 17 16 0 -1.853666 -0.227281 -0.502723 18 8 0 -3.200898 -0.616524 -0.126915 19 8 0 -1.237356 1.303908 -0.362667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796062 2.431072 1.411122 0.000000 5 C 2.422768 2.806072 2.441445 1.403746 0.000000 6 C 1.402987 2.427826 2.811870 2.423083 1.395354 7 H 1.089573 2.154939 3.414425 3.885390 3.407459 8 H 2.155854 1.088178 2.164742 3.418495 3.894243 9 H 3.410937 3.895107 3.427406 2.164185 1.089077 10 H 2.161778 3.410742 3.899830 3.411107 2.158321 11 C 4.267408 3.751901 2.457315 1.499590 2.551337 12 H 4.908595 4.197840 2.817855 2.196886 3.374643 13 H 4.856164 4.596942 3.421881 2.198646 2.725196 14 C 3.783685 2.527538 1.477077 2.467283 3.758389 15 H 4.560929 3.352409 2.174050 2.815867 4.191407 16 H 4.081157 2.703392 2.176999 3.425317 4.602881 17 S 4.721184 3.751601 2.751574 3.109395 4.260719 18 O 6.011442 4.893399 3.909509 4.395307 5.641763 19 O 4.692679 4.050747 2.841607 2.375775 3.391016 6 7 8 9 10 6 C 0.000000 7 H 2.160759 0.000000 8 H 3.413499 2.482041 0.000000 9 H 2.157771 4.307482 4.983269 0.000000 10 H 1.088265 2.484228 4.307715 2.488228 0.000000 11 C 3.802737 5.352022 4.611928 2.794194 4.688519 12 H 4.584272 5.988234 4.930263 3.635953 5.511922 13 H 4.094332 5.923150 5.541129 2.517843 4.794591 14 C 4.268257 4.664980 2.765251 4.622131 5.352472 15 H 4.899412 5.485998 3.612814 4.927090 5.978309 16 H 4.860839 4.777157 2.486860 5.550475 5.928294 17 S 4.936678 5.598985 4.092605 4.892160 5.916671 18 O 6.334898 6.843274 5.015473 6.251465 7.339413 19 O 4.427881 5.705282 4.750716 3.714674 5.314923 11 12 13 14 15 11 C 0.000000 12 H 1.102818 0.000000 13 H 1.105037 1.804797 0.000000 14 C 2.727353 2.708459 3.825369 0.000000 15 H 2.702392 2.238950 3.774672 1.099910 0.000000 16 H 3.821895 3.755845 4.917409 1.095772 1.755304 17 S 2.751404 3.061835 3.588782 1.959629 2.514253 18 O 3.824963 3.792745 4.636365 2.695796 2.894210 19 O 1.464299 2.099813 2.012127 2.667246 2.913837 16 17 18 19 16 H 0.000000 17 S 2.532620 0.000000 18 O 2.909832 1.451818 0.000000 19 O 3.633459 1.656500 2.756652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729898 0.7235877 0.6056640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290431168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 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) = -0.640569853470E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-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 0.000840816 0.000578085 0.002527695 2 6 -0.001035299 -0.000457357 0.001068663 3 6 -0.003738841 -0.001222139 -0.008410095 4 6 -0.003729163 -0.001054148 -0.007126296 5 6 -0.001874337 0.000066291 0.001757508 6 6 -0.000067296 -0.000293871 0.002926395 7 1 0.000084821 0.000012149 0.000321432 8 1 0.000113570 -0.000056973 0.000229796 9 1 -0.000073876 0.000004281 0.000328214 10 1 -0.000005389 0.000112597 0.000333274 11 6 -0.005197636 0.000014379 -0.005982934 12 1 0.000442294 0.000303837 -0.000063830 13 1 -0.000041454 0.000077562 -0.000304816 14 6 -0.008640810 0.002310963 -0.013313257 15 1 0.000156518 -0.000642726 -0.000345615 16 1 -0.000623656 0.000020445 -0.001196038 17 16 0.020484638 -0.016369848 0.017118968 18 8 0.002607514 0.007446703 0.003963521 19 8 0.000297586 0.009149772 0.006167415 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484638 RMS 0.005430292 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157942 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 = 4.03648 # 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 2.783371 -1.116157 -0.420566 2 6 0 1.593480 -1.543673 0.169857 3 6 0 0.635882 -0.601904 0.584930 4 6 0 0.920779 0.774111 0.455649 5 6 0 2.139142 1.196656 -0.094506 6 6 0 3.059335 0.251837 -0.553301 7 1 0 3.498829 -1.850064 -0.790176 8 1 0 1.387751 -2.607273 0.272112 9 1 0 2.348127 2.259831 -0.204245 10 1 0 3.985045 0.575689 -1.025165 11 6 0 -0.253902 1.690701 0.640131 12 1 0 -0.709765 1.640696 1.643780 13 1 0 -0.048476 2.746379 0.381878 14 6 0 -0.757617 -0.974999 0.914532 15 1 0 -1.112679 -0.564948 1.873494 16 1 0 -0.938588 -2.056341 0.968918 17 16 0 -1.843667 -0.235305 -0.494945 18 8 0 -3.198083 -0.608411 -0.122577 19 8 0 -1.239317 1.312337 -0.357657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426353 1.405777 0.000000 4 C 2.794659 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428074 2.810261 2.421606 1.396399 7 H 1.089546 2.155434 3.412519 3.883905 3.408109 8 H 2.156614 1.088129 2.164409 3.418407 3.894723 9 H 3.410796 3.895650 3.426968 2.163365 1.089064 10 H 2.161459 3.411651 3.898208 3.409092 2.158491 11 C 4.269492 3.754351 2.459838 1.501348 2.551555 12 H 4.905483 4.197332 2.821557 2.195745 3.366761 13 H 4.856178 4.598426 3.423533 2.198804 2.722913 14 C 3.786953 2.530927 1.479756 2.467179 3.758384 15 H 4.554751 3.344186 2.172379 2.817502 4.189345 16 H 4.082596 2.704200 2.177565 3.425223 4.602747 17 S 4.710724 3.737348 2.729229 3.092687 4.251310 18 O 6.010358 4.890737 3.898705 4.383005 5.634272 19 O 4.699315 4.057068 2.840627 2.370056 3.390666 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413211 2.481627 0.000000 9 H 2.158634 4.307978 4.983767 0.000000 10 H 1.088336 2.485137 4.308145 2.487920 0.000000 11 C 3.804228 5.354044 4.615521 2.794179 4.688831 12 H 4.578451 5.985133 4.932168 3.626186 5.504430 13 H 4.093384 5.923207 5.544040 2.514751 4.791759 14 C 4.269518 4.667880 2.771214 4.621843 5.353495 15 H 4.895118 5.478383 3.603841 4.926820 5.974117 16 H 4.860887 4.777827 2.490164 5.550509 5.928416 17 S 4.927489 5.588996 4.081259 4.886855 5.908700 18 O 6.330942 6.843685 5.018077 6.244511 7.335809 19 O 4.431856 5.712957 4.760403 3.713628 5.318099 11 12 13 14 15 11 C 0.000000 12 H 1.103459 0.000000 13 H 1.106052 1.803395 0.000000 14 C 2.726715 2.715870 3.825605 0.000000 15 H 2.710467 2.253880 3.784486 1.101735 0.000000 16 H 3.823247 3.765087 4.919658 1.097730 1.752946 17 S 2.743219 3.062558 3.589146 1.926987 2.500503 18 O 3.812589 3.790808 4.629159 2.676912 2.887057 19 O 1.452509 2.096186 2.005366 2.661278 2.918607 16 17 18 19 16 H 0.000000 17 S 2.505641 0.000000 18 O 2.897099 1.453378 0.000000 19 O 3.632937 1.667118 2.753415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810565 0.7263795 0.6064495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6587814211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000033 -0.000058 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) = -0.662796444996E-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=8.46D-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=5.36D-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=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-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 0.000665277 0.000300920 0.002707506 2 6 -0.000944360 -0.000577487 0.000362355 3 6 -0.003410419 -0.000961010 -0.007643455 4 6 -0.003402763 -0.000780829 -0.006150339 5 6 -0.001446070 0.000016960 0.001120637 6 6 0.000019888 -0.000092987 0.002885247 7 1 0.000140384 0.000021089 0.000405455 8 1 0.000085630 -0.000055148 0.000210220 9 1 -0.000036004 0.000003194 0.000314768 10 1 0.000052376 0.000068654 0.000389859 11 6 -0.002197991 0.001308467 -0.003284196 12 1 0.000327865 0.000250953 -0.000039840 13 1 0.000059429 0.000117717 -0.000192194 14 6 -0.005350231 0.000173149 -0.009269094 15 1 0.000112254 -0.000597502 -0.000285131 16 1 -0.000367404 -0.000122183 -0.000885323 17 16 0.016449088 -0.013350188 0.011750074 18 8 0.002637973 0.007572769 0.004033838 19 8 -0.003394920 0.006703462 0.003569616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449088 RMS 0.004214739 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465120 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 = 4.30469 # 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 2.784632 -1.115773 -0.415550 2 6 0 1.591868 -1.544793 0.169916 3 6 0 0.630253 -0.603447 0.571891 4 6 0 0.914897 0.772883 0.445169 5 6 0 2.136769 1.196671 -0.092955 6 6 0 3.059538 0.251695 -0.548041 7 1 0 3.502498 -1.849610 -0.780615 8 1 0 1.389263 -2.608563 0.276095 9 1 0 2.347652 2.259958 -0.197907 10 1 0 3.986824 0.576814 -1.016093 11 6 0 -0.256809 1.693432 0.635149 12 1 0 -0.703595 1.645840 1.643393 13 1 0 -0.047073 2.749019 0.377885 14 6 0 -0.764892 -0.976380 0.900760 15 1 0 -1.110432 -0.577171 1.869404 16 1 0 -0.943804 -2.059934 0.952770 17 16 0 -1.833669 -0.243451 -0.488594 18 8 0 -3.194617 -0.597959 -0.116968 19 8 0 -1.245302 1.320361 -0.353435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404429 0.000000 4 C 2.793523 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400765 0.000000 6 C 1.401105 2.428351 2.808370 2.420245 1.396992 7 H 1.089550 2.155674 3.410570 3.882743 3.408507 8 H 2.157278 1.088084 2.164274 3.418740 3.895481 9 H 3.410848 3.896491 3.426535 2.162805 1.089066 10 H 2.161196 3.412279 3.896316 3.407413 2.158497 11 C 4.271529 3.757679 2.463033 1.502131 2.550709 12 H 4.902396 4.197669 2.826050 2.194838 3.359214 13 H 4.856410 4.600675 3.425703 2.198870 2.720412 14 C 3.788301 2.532103 1.481102 2.467626 3.758890 15 H 4.547816 3.335712 2.171224 2.820115 4.188279 16 H 4.082276 2.703306 2.178090 3.425972 4.603145 17 S 4.700531 3.723094 2.706499 3.075624 4.242035 18 O 6.009052 4.887661 3.886410 4.368445 5.625384 19 O 4.709456 4.066022 2.841649 2.367269 3.394341 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413223 2.481614 0.000000 9 H 2.159282 4.308337 4.984545 0.000000 10 H 1.088409 2.485468 4.308561 2.487828 0.000000 11 C 3.804826 5.356297 4.620133 2.792517 4.688481 12 H 4.572438 5.982073 4.934522 3.616301 5.496882 13 H 4.092066 5.923594 5.547712 2.511061 4.788943 14 C 4.270065 4.669066 2.773916 4.622649 5.354021 15 H 4.890778 5.469993 3.593558 4.927618 5.969907 16 H 4.860330 4.776868 2.490399 5.551505 5.927896 17 S 4.918554 5.580296 4.070110 4.882110 5.901629 18 O 6.326309 6.845320 5.020854 6.236263 7.332230 19 O 4.439771 5.724753 4.772178 3.717035 5.326079 11 12 13 14 15 11 C 0.000000 12 H 1.103829 0.000000 13 H 1.106544 1.802646 0.000000 14 C 2.730676 2.726041 3.829786 0.000000 15 H 2.721708 2.271207 3.797223 1.103194 0.000000 16 H 3.828916 3.777224 4.925510 1.099456 1.751162 17 S 2.738759 3.064614 3.591322 1.899940 2.488895 18 O 3.800903 3.786647 4.621057 2.661303 2.879224 19 O 1.446927 2.094447 2.002909 2.660605 2.925719 16 17 18 19 16 H 0.000000 17 S 2.483748 0.000000 18 O 2.889268 1.454634 0.000000 19 O 3.636409 1.676291 2.745122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872485 0.7290484 0.6071010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356838711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 -0.000079 0.000036 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) = -0.680065156304E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=7.76D-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=5.54D-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=7.68D-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=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702522 0.000107576 0.002693465 2 6 -0.000791535 -0.000597375 -0.000243341 3 6 -0.002637127 -0.000758313 -0.006450877 4 6 -0.002947484 -0.000532440 -0.005231047 5 6 -0.001156320 -0.000016050 0.000600719 6 6 0.000194902 -0.000045246 0.002799406 7 1 0.000181325 0.000023241 0.000454284 8 1 0.000051643 -0.000047804 0.000147167 9 1 -0.000018005 -0.000002582 0.000259276 10 1 0.000099373 0.000036710 0.000429628 11 6 -0.001183305 0.001511801 -0.002293007 12 1 0.000257989 0.000214154 -0.000038504 13 1 0.000057927 0.000108656 -0.000178221 14 6 -0.002641120 -0.001488932 -0.005681459 15 1 0.000123691 -0.000548546 -0.000180648 16 1 -0.000137592 -0.000218729 -0.000597358 17 16 0.012322252 -0.010185735 0.006800372 18 8 0.002424216 0.007464934 0.003981956 19 8 -0.004903351 0.004974679 0.002728190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322252 RMS 0.003220704 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492682 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 = 4.57294 # 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 2.786532 -1.115648 -0.409442 2 6 0 1.590328 -1.546192 0.168789 3 6 0 0.625111 -0.605041 0.558490 4 6 0 0.908561 0.771804 0.433928 5 6 0 2.134315 1.196622 -0.092077 6 6 0 3.060274 0.251557 -0.541599 7 1 0 3.508144 -1.849090 -0.767912 8 1 0 1.390333 -2.610013 0.278959 9 1 0 2.347249 2.259998 -0.191913 10 1 0 3.990232 0.577625 -1.003833 11 6 0 -0.259251 1.696623 0.630202 12 1 0 -0.697306 1.651354 1.642692 13 1 0 -0.046033 2.751721 0.372536 14 6 0 -0.768797 -0.981049 0.890498 15 1 0 -1.106987 -0.591206 1.866620 16 1 0 -0.945097 -2.066470 0.939327 17 16 0 -1.824425 -0.251116 -0.484325 18 8 0 -3.190803 -0.585116 -0.110105 19 8 0 -1.254410 1.327833 -0.348892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403309 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423366 2.808381 2.438632 1.399867 0.000000 6 C 1.400589 2.428435 2.806060 2.419128 1.397361 7 H 1.089569 2.155731 3.408647 3.882182 3.408888 8 H 2.157868 1.088049 2.164166 3.419475 3.896364 9 H 3.411052 3.897451 3.425976 2.162458 1.089072 10 H 2.160872 3.412504 3.894046 3.406106 2.158445 11 C 4.273935 3.761608 2.466758 1.502531 2.549676 12 H 4.899457 4.198804 2.831183 2.193975 3.351758 13 H 4.857104 4.603395 3.428245 2.198884 2.718109 14 C 3.787919 2.530952 1.481415 2.468700 3.759756 15 H 4.540374 3.327181 2.170613 2.823621 4.187943 16 H 4.080233 2.700518 2.178616 3.427430 4.603732 17 S 4.691903 3.710029 2.685694 3.059210 4.233371 18 O 6.008295 4.884738 3.874096 4.352240 5.615319 19 O 4.722656 4.076831 2.844634 2.366521 3.400975 6 7 8 9 10 6 C 0.000000 7 H 2.159751 0.000000 8 H 3.413298 2.481948 0.000000 9 H 2.159750 4.308603 4.985421 0.000000 10 H 1.088486 2.485359 4.308836 2.487768 0.000000 11 C 3.805336 5.359111 4.625107 2.790539 4.688319 12 H 4.566176 5.979124 4.937333 3.606319 5.489080 13 H 4.090917 5.924547 5.551585 2.507627 4.786703 14 C 4.269895 4.668623 2.772968 4.624473 5.354093 15 H 4.886290 5.460995 3.582298 4.929368 5.965510 16 H 4.858950 4.774230 2.487119 5.553159 5.926600 17 S 4.910830 5.574068 4.059763 4.877916 5.896350 18 O 6.321565 6.848813 5.023783 6.226668 7.329256 19 O 4.451068 5.740239 4.784924 3.723644 5.338355 11 12 13 14 15 11 C 0.000000 12 H 1.104118 0.000000 13 H 1.106836 1.802293 0.000000 14 C 2.738123 2.738695 3.837218 0.000000 15 H 2.735241 2.290645 3.812226 1.104158 0.000000 16 H 3.837553 3.791878 4.934018 1.100729 1.749996 17 S 2.735987 3.068223 3.593594 1.880769 2.481395 18 O 3.787927 3.780427 4.610532 2.650299 2.872242 19 O 1.443944 2.093188 2.002021 2.665116 2.934781 16 17 18 19 16 H 0.000000 17 S 2.468910 0.000000 18 O 2.887718 1.455537 0.000000 19 O 3.643690 1.684143 2.732400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918930 0.7313930 0.6075471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608168326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000132 0.000111 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) = -0.693703098282E-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=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-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=5.79D-06 Max=7.30D-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=9.93D-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 0.000897773 -0.000014017 0.002516765 2 6 -0.000512843 -0.000561023 -0.000665821 3 6 -0.001749708 -0.000647982 -0.005048841 4 6 -0.002451892 -0.000381475 -0.004409662 5 6 -0.000962230 -0.000049926 0.000185048 6 6 0.000419451 -0.000039253 0.002698709 7 1 0.000203995 0.000025146 0.000454566 8 1 0.000026775 -0.000042075 0.000059862 9 1 -0.000021539 -0.000007971 0.000174082 10 1 0.000129072 0.000022830 0.000449091 11 6 -0.000967301 0.001189208 -0.001981743 12 1 0.000211981 0.000177412 -0.000048341 13 1 0.000017636 0.000074796 -0.000199563 14 6 -0.000867125 -0.002328890 -0.003234588 15 1 0.000140326 -0.000481092 -0.000098195 16 1 0.000013838 -0.000250147 -0.000388756 17 16 0.008737618 -0.007403214 0.003280266 18 8 0.002035034 0.007134498 0.003757934 19 8 -0.005300862 0.003583175 0.002499187 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737618 RMS 0.002490123 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271371 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 = 4.84122 # 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 2.789514 -1.115726 -0.402587 2 6 0 1.589343 -1.547767 0.166534 3 6 0 0.621166 -0.606806 0.545936 4 6 0 0.902191 0.770744 0.422359 5 6 0 2.131787 1.196463 -0.092046 6 6 0 3.061840 0.251436 -0.534012 7 1 0 3.515733 -1.848478 -0.753120 8 1 0 1.391102 -2.611597 0.279555 9 1 0 2.346371 2.259905 -0.187625 10 1 0 3.995327 0.578454 -0.988590 11 6 0 -0.261925 1.699367 0.624748 12 1 0 -0.690935 1.656796 1.641532 13 1 0 -0.046115 2.753767 0.365296 14 6 0 -0.769800 -0.988021 0.883194 15 1 0 -1.102439 -0.606000 1.864906 16 1 0 -0.943127 -2.074879 0.928369 17 16 0 -1.816516 -0.257882 -0.481990 18 8 0 -3.187114 -0.570298 -0.102318 19 8 0 -1.265788 1.334286 -0.343718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420832 1.402398 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399199 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 1.089583 2.155729 3.407024 3.882354 3.409397 8 H 2.158356 1.088029 2.164011 3.420476 3.897181 9 H 3.411373 3.898318 3.425270 2.162253 1.089077 10 H 2.160471 3.412314 3.891603 3.405180 2.158359 11 C 4.276850 3.765771 2.470728 1.502820 2.548835 12 H 4.896818 4.200537 2.836518 2.193062 3.344392 13 H 4.858334 4.606237 3.430939 2.198845 2.716176 14 C 3.786589 2.528334 1.481167 2.470056 3.760621 15 H 4.533060 3.319198 2.170367 2.827526 4.187929 16 H 4.077257 2.696598 2.179107 3.429112 4.604131 17 S 4.685905 3.699224 2.668459 3.044221 4.225668 18 O 6.008971 4.882854 3.863232 4.335445 5.604663 19 O 4.738301 4.088809 2.849547 2.367401 3.409670 6 7 8 9 10 6 C 0.000000 7 H 2.159552 0.000000 8 H 3.413242 2.482504 0.000000 9 H 2.160052 4.308828 4.986213 0.000000 10 H 1.088568 2.485047 4.308899 2.487544 0.000000 11 C 3.806132 5.362501 4.629910 2.788792 4.688657 12 H 4.559754 5.976400 4.940551 3.596496 5.481006 13 H 4.090208 5.926067 5.555184 2.504718 4.785212 14 C 4.269215 4.667301 2.769454 4.626684 5.353864 15 H 4.881723 5.452092 3.571204 4.931590 5.960922 16 H 4.856960 4.770753 2.481461 5.554871 5.924799 17 S 4.905147 5.571030 4.050769 4.873964 5.893524 18 O 6.317518 6.854592 5.027204 6.215849 7.327521 19 O 4.465103 5.758519 4.797658 3.732135 5.354109 11 12 13 14 15 11 C 0.000000 12 H 1.104406 0.000000 13 H 1.107089 1.802197 0.000000 14 C 2.747142 2.752518 3.846156 0.000000 15 H 2.749396 2.310732 3.827883 1.104693 0.000000 16 H 3.847227 3.807572 4.943430 1.101518 1.749310 17 S 2.733578 3.072827 3.594752 1.868808 2.477703 18 O 3.773160 3.772514 4.597166 2.643696 2.866551 19 O 1.441857 2.091813 2.001307 2.672906 2.944386 16 17 18 19 16 H 0.000000 17 S 2.460365 0.000000 18 O 2.891636 1.456123 0.000000 19 O 3.653042 1.690390 2.716101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959230 0.7332125 0.6077222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418381084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 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) = -0.704808984497E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.27D-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=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-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=6.86D-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=9.36D-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=5.64D-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 0.001134369 -0.000058376 0.002265479 2 6 -0.000160075 -0.000500737 -0.000870512 3 6 -0.001013301 -0.000612080 -0.003781168 4 6 -0.001967001 -0.000342108 -0.003679715 5 6 -0.000808839 -0.000091622 -0.000133440 6 6 0.000648047 -0.000007884 0.002574573 7 1 0.000210992 0.000029462 0.000418167 8 1 0.000020214 -0.000039990 -0.000018793 9 1 -0.000037314 -0.000009669 0.000083948 10 1 0.000142596 0.000023341 0.000448039 11 6 -0.000907370 0.000746668 -0.001822125 12 1 0.000178011 0.000137581 -0.000059190 13 1 -0.000018168 0.000036641 -0.000212587 14 6 0.000027143 -0.002431247 -0.001968290 15 1 0.000137591 -0.000399668 -0.000059340 16 1 0.000081500 -0.000233064 -0.000268457 17 16 0.005933339 -0.005299819 0.001355136 18 8 0.001552101 0.006608247 0.003406389 19 8 -0.005153835 0.002444325 0.002321884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608247 RMS 0.001984611 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179939 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10981 # 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 2.793832 -1.115851 -0.395238 2 6 0 1.589338 -1.549428 0.163478 3 6 0 0.618583 -0.608876 0.534676 4 6 0 0.896150 0.769488 0.410832 5 6 0 2.129252 1.196155 -0.092914 6 6 0 3.064447 0.251459 -0.525414 7 1 0 3.525056 -1.847636 -0.737288 8 1 0 1.392084 -2.613319 0.277638 9 1 0 2.344593 2.259693 -0.185853 10 1 0 4.001990 0.579676 -0.970882 11 6 0 -0.264862 1.701211 0.618751 12 1 0 -0.684526 1.661709 1.639879 13 1 0 -0.047287 2.754803 0.356446 14 6 0 -0.768973 -0.995958 0.877407 15 1 0 -1.097321 -0.620535 1.863427 16 1 0 -0.939316 -2.083893 0.918783 17 16 0 -1.810210 -0.263698 -0.480907 18 8 0 -3.184008 -0.554104 -0.093959 19 8 0 -1.278586 1.339440 -0.338067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419395 1.401710 0.000000 4 C 2.793823 2.432913 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399898 2.427697 2.801110 2.417937 1.397890 7 H 1.089585 2.155762 3.405878 3.883125 3.410007 8 H 2.158720 1.088029 2.163831 3.421560 3.897797 9 H 3.411738 3.898954 3.424465 2.162113 1.089092 10 H 2.160052 3.411854 3.889320 3.404615 2.158246 11 C 4.280142 3.769878 2.474680 1.503092 2.548201 12 H 4.894437 4.202573 2.841676 2.192066 3.337163 13 H 4.859933 4.608924 3.433582 2.198751 2.714522 14 C 3.785178 2.525401 1.480746 2.471260 3.761195 15 H 4.526365 3.312221 2.170263 2.831276 4.187888 16 H 4.074328 2.692625 2.179509 3.430559 4.604167 17 S 4.683023 3.691241 2.655107 3.031016 4.219131 18 O 6.011730 4.882804 3.854592 4.319074 5.594116 19 O 4.755661 4.101475 2.856023 2.369636 3.419647 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413011 2.483126 0.000000 9 H 2.160207 4.309028 4.986817 0.000000 10 H 1.088649 2.484729 4.308786 2.487105 0.000000 11 C 3.807255 5.366249 4.634328 2.787211 4.689435 12 H 4.553252 5.973860 4.944075 3.586983 5.472687 13 H 4.089902 5.927928 5.558303 2.502062 4.784310 14 C 4.268379 4.665970 2.765094 4.628615 5.353586 15 H 4.877217 5.443883 3.561327 4.933765 5.956240 16 H 4.854862 4.767494 2.475234 5.556169 5.923001 17 S 4.902004 5.571324 4.043612 4.870005 5.893473 18 O 6.314924 6.862844 5.031805 6.204138 7.327552 19 O 4.481153 5.778564 4.809977 3.741318 5.372353 11 12 13 14 15 11 C 0.000000 12 H 1.104708 0.000000 13 H 1.107339 1.802256 0.000000 14 C 2.756039 2.766169 3.854924 0.000000 15 H 2.762736 2.330024 3.842716 1.104985 0.000000 16 H 3.856412 3.822883 4.952264 1.101967 1.748924 17 S 2.730973 3.077676 3.594497 1.861558 2.476176 18 O 3.757101 3.763433 4.581566 2.640299 2.861824 19 O 1.440144 2.090224 2.000424 2.681636 2.953124 16 17 18 19 16 H 0.000000 17 S 2.455748 0.000000 18 O 2.899059 1.456497 0.000000 19 O 3.662511 1.695016 2.697357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003763 0.7344008 0.6075842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901858586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 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) = -0.714075736369E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.85D-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=2.50D-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 0.001321778 -0.000035960 0.002020870 2 6 0.000174849 -0.000430737 -0.000896074 3 6 -0.000505382 -0.000609247 -0.002844081 4 6 -0.001524035 -0.000365268 -0.003050444 5 6 -0.000660192 -0.000127406 -0.000348086 6 6 0.000834843 0.000056068 0.002409062 7 1 0.000208371 0.000034968 0.000369638 8 1 0.000029397 -0.000037927 -0.000067834 9 1 -0.000052545 -0.000008868 0.000010938 10 1 0.000143680 0.000030335 0.000429073 11 6 -0.000813478 0.000363356 -0.001663308 12 1 0.000152024 0.000099729 -0.000066756 13 1 -0.000036221 0.000005174 -0.000207358 14 6 0.000369259 -0.002157382 -0.001440476 15 1 0.000122919 -0.000320983 -0.000050048 16 1 0.000095720 -0.000196644 -0.000207796 17 16 0.003766655 -0.003810559 0.000509576 18 8 0.001046602 0.005932549 0.003011988 19 8 -0.004674244 0.001578803 0.002081114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932549 RMS 0.001614212 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 = 0.003651014 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37867 # 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 2.799568 -1.115830 -0.387419 2 6 0 1.590544 -1.551109 0.160003 3 6 0 0.617172 -0.611334 0.524419 4 6 0 0.890667 0.767874 0.399477 5 6 0 2.126837 1.195708 -0.094593 6 6 0 3.068180 0.251773 -0.515975 7 1 0 3.535977 -1.846407 -0.720798 8 1 0 1.393882 -2.615165 0.273774 9 1 0 2.341855 2.259423 -0.186614 10 1 0 4.010033 0.581541 -0.951267 11 6 0 -0.267831 1.702051 0.612328 12 1 0 -0.678006 1.665833 1.637765 13 1 0 -0.049123 2.754786 0.346528 14 6 0 -0.767209 -1.004020 0.871915 15 1 0 -1.091938 -0.634383 1.861536 16 1 0 -0.934796 -2.092781 0.909481 17 16 0 -1.805674 -0.268668 -0.480440 18 8 0 -3.181854 -0.537105 -0.085211 19 8 0 -1.291980 1.343304 -0.332196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794897 2.434103 1.411603 0.000000 5 C 2.425185 2.810237 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799074 2.417846 1.398107 7 H 1.089579 2.155857 3.405201 3.884217 3.410612 8 H 2.158966 1.088042 2.163664 3.422569 3.898163 9 H 3.412060 3.899328 3.423644 2.161982 1.089123 10 H 2.159680 3.411312 3.887430 3.404362 2.158129 11 C 4.283560 3.773752 2.478448 1.503366 2.547657 12 H 4.892089 4.204618 2.846491 2.190986 3.330049 13 H 4.861624 4.611294 3.436038 2.198597 2.712953 14 C 3.784220 2.522919 1.480360 2.472116 3.761442 15 H 4.520333 3.306253 2.170131 2.834548 4.187623 16 H 4.072083 2.689324 2.179808 3.431583 4.603903 17 S 4.683438 3.686342 2.645249 3.019756 4.214015 18 O 6.016948 4.885091 3.848344 4.303872 5.584347 19 O 4.774008 4.114466 2.863435 2.372849 3.430241 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412669 2.483693 0.000000 9 H 2.160251 4.309189 4.987205 0.000000 10 H 1.088721 2.484507 4.308585 2.486524 0.000000 11 C 3.808589 5.370077 4.638347 2.785576 4.690469 12 H 4.546655 5.971289 4.947740 3.577746 5.464109 13 H 4.089813 5.929849 5.560929 2.499280 4.783724 14 C 4.267724 4.665164 2.761137 4.629991 5.353507 15 H 4.872824 5.436455 3.552997 4.935581 5.951508 16 H 4.853110 4.765115 2.469767 5.556936 5.921631 17 S 4.901692 5.574968 4.038818 4.866166 5.896354 18 O 6.314334 6.873681 5.038309 6.192109 7.329711 19 O 4.498468 5.799520 4.821880 3.750364 5.392113 11 12 13 14 15 11 C 0.000000 12 H 1.105023 0.000000 13 H 1.107581 1.802389 0.000000 14 C 2.763979 2.778956 3.862681 0.000000 15 H 2.774634 2.347851 3.856058 1.105183 0.000000 16 H 3.864439 3.837123 4.959863 1.102224 1.748721 17 S 2.728156 3.082325 3.593136 1.856884 2.475484 18 O 3.740576 3.753777 4.564751 2.639055 2.857802 19 O 1.438647 2.088477 1.999411 2.689832 2.960358 16 17 18 19 16 H 0.000000 17 S 2.453100 0.000000 18 O 2.908403 1.456755 0.000000 19 O 3.670970 1.698326 2.677417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058930 0.7349214 0.6071015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134693444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.721879228885E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-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=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-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=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-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 0.001428735 0.000023103 0.001819731 2 6 0.000439152 -0.000356563 -0.000812674 3 6 -0.000192812 -0.000606314 -0.002231619 4 6 -0.001138912 -0.000399253 -0.002533268 5 6 -0.000502886 -0.000143619 -0.000460698 6 6 0.000952202 0.000133504 0.002200431 7 1 0.000200369 0.000040647 0.000326336 8 1 0.000045986 -0.000033700 -0.000086279 9 1 -0.000059500 -0.000007877 -0.000035093 10 1 0.000135613 0.000037827 0.000396431 11 6 -0.000666738 0.000086745 -0.001483265 12 1 0.000132358 0.000067514 -0.000070012 13 1 -0.000039281 -0.000016365 -0.000188860 14 6 0.000447220 -0.001795541 -0.001249574 15 1 0.000107613 -0.000256651 -0.000052581 16 1 0.000087206 -0.000159433 -0.000178172 17 16 0.002044648 -0.002735136 0.000211817 18 8 0.000570902 0.005159596 0.002639508 19 8 -0.003991875 0.000961516 0.001787842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159596 RMS 0.001322605 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 = 0.004431216 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64761 # 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 2.806701 -1.115502 -0.379013 2 6 0 1.593034 -1.552747 0.156435 3 6 0 0.616649 -0.614189 0.514612 4 6 0 0.885878 0.765839 0.388263 5 6 0 2.124717 1.195183 -0.096892 6 6 0 3.073019 0.252493 -0.505882 7 1 0 3.548456 -1.844672 -0.703476 8 1 0 1.396958 -2.617077 0.268822 9 1 0 2.338422 2.259166 -0.189368 10 1 0 4.019226 0.584152 -0.930304 11 6 0 -0.270542 1.701960 0.605625 12 1 0 -0.671248 1.669046 1.635249 13 1 0 -0.051154 2.753838 0.336065 14 6 0 -0.765039 -1.011897 0.865970 15 1 0 -1.086314 -0.647639 1.858903 16 1 0 -0.930160 -2.101320 0.899644 17 16 0 -1.803103 -0.272851 -0.480181 18 8 0 -3.180929 -0.519864 -0.076089 19 8 0 -1.305200 1.346003 -0.326378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400896 0.000000 4 C 2.796018 2.435089 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797552 2.417976 1.398290 7 H 1.089572 2.156001 3.404896 3.885355 3.411114 8 H 2.159119 1.088060 2.163528 3.423388 3.898295 9 H 3.412276 3.899470 3.422902 2.161844 1.089165 10 H 2.159389 3.410828 3.886043 3.404336 2.158031 11 C 4.286844 3.777276 2.481922 1.503621 2.547080 12 H 4.889487 4.206402 2.850907 2.189840 3.322992 13 H 4.863174 4.613274 3.438232 2.198384 2.711322 14 C 3.783919 2.521204 1.480096 2.472665 3.761515 15 H 4.514724 3.300989 2.169867 2.837295 4.187105 16 H 4.070741 2.686969 2.180006 3.432215 4.603508 17 S 4.687279 3.684720 2.638432 3.010596 4.210677 18 O 6.024804 4.889953 3.844402 4.290405 5.575993 19 O 4.792651 4.127423 2.871083 2.376577 3.440892 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412298 2.484133 0.000000 9 H 2.160220 4.309289 4.987388 0.000000 10 H 1.088779 2.484404 4.308371 2.485912 0.000000 11 C 3.809961 5.373741 4.641990 2.783736 4.691555 12 H 4.539890 5.968396 4.951308 3.568695 5.455236 13 H 4.089750 5.931621 5.563117 2.496168 4.783223 14 C 4.267475 4.665073 2.758155 4.630881 5.353799 15 H 4.868521 5.429528 3.545939 4.936978 5.946724 16 H 4.851946 4.763807 2.465648 5.557284 5.920886 17 S 4.904408 5.582084 4.036928 4.862912 5.902253 18 O 6.316101 6.887188 5.047208 6.180540 7.334219 19 O 4.516280 5.820703 4.833416 3.758805 5.412453 11 12 13 14 15 11 C 0.000000 12 H 1.105338 0.000000 13 H 1.107809 1.802545 0.000000 14 C 2.770799 2.790707 3.869262 0.000000 15 H 2.785105 2.364177 3.867898 1.105359 0.000000 16 H 3.871238 3.850170 4.966168 1.102379 1.748642 17 S 2.725362 3.086601 3.591160 1.853614 2.474988 18 O 3.724459 3.744129 4.547800 2.639337 2.854459 19 O 1.437307 2.086679 1.998364 2.696879 2.966137 16 17 18 19 16 H 0.000000 17 S 2.451375 0.000000 18 O 2.918736 1.456952 0.000000 19 O 3.678018 1.700662 2.657530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127022 0.7347655 0.6062460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142241950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000192 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) = -0.728461915067E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=9.12D-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=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-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=5.47D-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 0.001458608 0.000088624 0.001663072 2 6 0.000619551 -0.000281941 -0.000680611 3 6 -0.000016351 -0.000586948 -0.001850193 4 6 -0.000815689 -0.000416214 -0.002118442 5 6 -0.000340888 -0.000139810 -0.000487622 6 6 0.000998906 0.000203645 0.001964300 7 1 0.000188393 0.000045859 0.000293391 8 1 0.000062361 -0.000027896 -0.000083754 9 1 -0.000057074 -0.000007436 -0.000055787 10 1 0.000121777 0.000042981 0.000355160 11 6 -0.000493055 -0.000090440 -0.001292951 12 1 0.000116870 0.000041648 -0.000069609 13 1 -0.000033875 -0.000028632 -0.000163908 14 6 0.000420250 -0.001470694 -0.001191020 15 1 0.000095391 -0.000209898 -0.000058156 16 1 0.000072840 -0.000128176 -0.000164764 17 16 0.000667126 -0.001914824 0.000150183 18 8 0.000161210 0.004341606 0.002326909 19 8 -0.003226351 0.000538545 0.001463803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341606 RMS 0.001088858 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 = 0.005373614 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 = 5.91656 # 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 2.815126 -1.114776 -0.369884 2 6 0 1.596769 -1.554281 0.153018 3 6 0 0.616761 -0.617378 0.504771 4 6 0 0.881883 0.763413 0.377148 5 6 0 2.123088 1.194655 -0.099557 6 6 0 3.078864 0.253668 -0.495338 7 1 0 3.562420 -1.842386 -0.684993 8 1 0 1.401529 -2.618975 0.263567 9 1 0 2.334729 2.258983 -0.193341 10 1 0 4.029303 0.587485 -0.908568 11 6 0 -0.272740 1.701079 0.598782 12 1 0 -0.664196 1.671283 1.632374 13 1 0 -0.053008 2.752144 0.325506 14 6 0 -0.762744 -1.019545 0.859111 15 1 0 -1.080402 -0.660676 1.855368 16 1 0 -0.925646 -2.109528 0.888579 17 16 0 -1.802691 -0.276221 -0.479899 18 8 0 -3.181402 -0.503001 -0.066481 19 8 0 -1.317552 1.347689 -0.320932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400690 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 1.089568 2.156166 3.404863 3.886336 3.411456 8 H 2.159197 1.088077 2.163431 3.423956 3.898240 9 H 3.412361 3.899428 3.422313 2.161701 1.089212 10 H 2.159189 3.410476 3.885185 3.404448 2.157964 11 C 4.289787 3.780362 2.485013 1.503827 2.546396 12 H 4.886395 4.207698 2.854875 2.188649 3.315978 13 H 4.864446 4.614848 3.440117 2.198123 2.709584 14 C 3.784264 2.520280 1.479977 2.473060 3.761615 15 H 4.509223 3.296024 2.169412 2.839671 4.186446 16 H 4.070213 2.685503 2.180101 3.432566 4.603131 17 S 4.694627 3.686510 2.634334 3.003716 4.209498 18 O 6.035285 4.897375 3.842584 4.279123 5.569626 19 O 4.810942 4.139967 2.878340 2.380380 3.451148 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411959 2.484413 0.000000 9 H 2.160145 4.309313 4.987394 0.000000 10 H 1.088819 2.484399 4.308188 2.485365 0.000000 11 C 3.811213 5.377051 4.645257 2.781656 4.692522 12 H 4.532912 5.964927 4.954510 3.559800 5.446094 13 H 4.089595 5.933139 5.564929 2.492729 4.782672 14 C 4.267734 4.665659 2.756253 4.631495 5.354526 15 H 4.864292 5.422700 3.539597 4.938091 5.941913 16 H 4.851394 4.763426 2.462909 5.557381 5.920738 17 S 4.910255 5.592795 4.038350 4.860825 5.911167 18 O 6.320395 6.903307 5.058610 6.170279 7.341153 19 O 4.533847 5.841511 4.844529 3.766416 5.432502 11 12 13 14 15 11 C 0.000000 12 H 1.105639 0.000000 13 H 1.108017 1.802697 0.000000 14 C 2.776629 2.801465 3.874803 0.000000 15 H 2.794497 2.379283 3.878577 1.105541 0.000000 16 H 3.876983 3.862140 4.971359 1.102483 1.748658 17 S 2.722869 3.090411 3.589020 1.851207 2.474466 18 O 3.709563 3.734962 4.531718 2.640727 2.851765 19 O 1.436102 2.084944 1.997360 2.702612 2.970868 16 17 18 19 16 H 0.000000 17 S 2.450093 0.000000 18 O 2.929420 1.457115 0.000000 19 O 3.683593 1.702268 2.638889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207733 0.7339464 0.6050026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926277023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 -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) = -0.734028851120E-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=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=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-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=7.54D-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 0.001425487 0.000140670 0.001535691 2 6 0.000722043 -0.000211106 -0.000540087 3 6 0.000076736 -0.000547988 -0.001604995 4 6 -0.000553046 -0.000408385 -0.001781880 5 6 -0.000186796 -0.000124015 -0.000453191 6 6 0.000990528 0.000252774 0.001725085 7 1 0.000172672 0.000049920 0.000268469 8 1 0.000073935 -0.000021703 -0.000071080 9 1 -0.000048029 -0.000007197 -0.000058596 10 1 0.000105830 0.000045049 0.000310704 11 6 -0.000324314 -0.000191768 -0.001109528 12 1 0.000103040 0.000021653 -0.000066605 13 1 -0.000025366 -0.000033722 -0.000137706 14 6 0.000359851 -0.001210813 -0.001183563 15 1 0.000085546 -0.000178865 -0.000064395 16 1 0.000059194 -0.000103333 -0.000161083 17 16 -0.000397701 -0.001264818 0.000170509 18 8 -0.000158922 0.003532287 0.002094457 19 8 -0.002480689 0.000261361 0.001127797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532287 RMS 0.000907711 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 = 0.006385985 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 = 6.18545 # 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 2.824622 -1.113647 -0.360001 2 6 0 1.601592 -1.555653 0.149919 3 6 0 0.617317 -0.620772 0.494629 4 6 0 0.878753 0.760701 0.366192 5 6 0 2.122122 1.194185 -0.102299 6 6 0 3.085549 0.255271 -0.484547 7 1 0 3.577613 -1.839596 -0.665222 8 1 0 1.407533 -2.620773 0.258569 9 1 0 2.331236 2.258910 -0.197748 10 1 0 4.039968 0.591406 -0.886632 11 6 0 -0.274272 1.699571 0.591928 12 1 0 -0.656962 1.672513 1.629163 13 1 0 -0.054453 2.749920 0.315241 14 6 0 -0.760480 -1.026974 0.851055 15 1 0 -1.074242 -0.673919 1.850832 16 1 0 -0.921336 -2.117465 0.875688 17 16 0 -1.804525 -0.278700 -0.479498 18 8 0 -3.183275 -0.487182 -0.056185 19 8 0 -1.328478 1.348536 -0.316230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398522 7 H 1.089567 2.156325 3.405017 3.887056 3.411622 8 H 2.159213 1.088092 2.163370 3.424260 3.898046 9 H 3.412316 3.899249 3.421911 2.161566 1.089256 10 H 2.159077 3.410275 3.884816 3.404631 2.157928 11 C 4.292262 3.782951 2.487647 1.503961 2.545598 12 H 4.882714 4.208358 2.858340 2.187446 3.309089 13 H 4.865407 4.616035 3.441660 2.197832 2.707791 14 C 3.785119 2.520015 1.479988 2.473451 3.761891 15 H 4.503587 3.290995 2.168752 2.841915 4.185843 16 H 4.070231 2.684686 2.180080 3.432746 4.602838 17 S 4.705361 3.691667 2.632728 2.999254 4.210727 18 O 6.048107 4.907042 3.842622 4.270326 5.565641 19 O 4.828302 4.151736 2.884750 2.383929 3.460669 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411684 2.484527 0.000000 9 H 2.160049 4.309262 4.987260 0.000000 10 H 1.088841 2.484465 4.308050 2.484934 0.000000 11 C 3.812243 5.379884 4.648114 2.779411 4.693276 12 H 4.525786 5.960767 4.957113 3.551169 5.436835 13 H 4.089322 5.934381 5.566414 2.489129 4.782047 14 C 4.268481 4.666744 2.755270 4.632033 5.355653 15 H 4.860170 5.415634 3.533377 4.939175 5.937163 16 H 4.851313 4.763629 2.461257 5.557351 5.921004 17 S 4.919143 5.606987 4.043187 4.860387 5.922917 18 O 6.327155 6.921673 5.072159 6.162053 7.350390 19 O 4.550515 5.861374 4.855055 3.773106 5.451497 11 12 13 14 15 11 C 0.000000 12 H 1.105912 0.000000 13 H 1.108202 1.802836 0.000000 14 C 2.781653 2.811298 3.879498 0.000000 15 H 2.803256 2.393533 3.888533 1.105735 0.000000 16 H 3.881877 3.873183 4.975643 1.102566 1.748746 17 S 2.720879 3.093636 3.587046 1.849410 2.473853 18 O 3.696517 3.726518 4.517335 2.642801 2.849492 19 O 1.435035 2.083374 1.996440 2.707069 2.975082 16 17 18 19 16 H 0.000000 17 S 2.449002 0.000000 18 O 2.939826 1.457262 0.000000 19 O 3.687762 1.703283 2.622548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298973 0.7325166 0.6033874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491838896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000024 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) = -0.738778912536E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-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 0.001345740 0.000170899 0.001420774 2 6 0.000759901 -0.000148670 -0.000414914 3 6 0.000123219 -0.000494265 -0.001429827 4 6 -0.000348788 -0.000379560 -0.001502068 5 6 -0.000054176 -0.000104434 -0.000381709 6 6 0.000946548 0.000276131 0.001506193 7 1 0.000153992 0.000052201 0.000247293 8 1 0.000079117 -0.000015933 -0.000056167 9 1 -0.000036080 -0.000006738 -0.000051416 10 1 0.000090851 0.000044364 0.000268148 11 6 -0.000184344 -0.000240778 -0.000947013 12 1 0.000089059 0.000006855 -0.000061857 13 1 -0.000017002 -0.000033916 -0.000113542 14 6 0.000295666 -0.001009846 -0.001193488 15 1 0.000076636 -0.000159473 -0.000071015 16 1 0.000048098 -0.000083317 -0.000162865 17 16 -0.001162340 -0.000751034 0.000198138 18 8 -0.000377190 0.002785838 0.001946905 19 8 -0.001828907 0.000091676 0.000798427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785838 RMS 0.000775700 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 = 0.007337494 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45430 # 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 2.834837 -1.112186 -0.349501 2 6 0 1.607232 -1.556822 0.147215 3 6 0 0.618178 -0.624209 0.484160 4 6 0 0.876490 0.757857 0.355561 5 6 0 2.121913 1.193807 -0.104823 6 6 0 3.092844 0.257203 -0.473686 7 1 0 3.593553 -1.836435 -0.644409 8 1 0 1.414642 -2.622400 0.254106 9 1 0 2.328316 2.258951 -0.201924 10 1 0 4.050916 0.595702 -0.864971 11 6 0 -0.275129 1.697614 0.585168 12 1 0 -0.649837 1.672763 1.625617 13 1 0 -0.055407 2.747383 0.305573 14 6 0 -0.758334 -1.034173 0.841688 15 1 0 -1.068004 -0.687665 1.845251 16 1 0 -0.917257 -2.125144 0.860608 17 16 0 -1.808476 -0.280242 -0.478988 18 8 0 -3.186339 -0.472983 -0.044970 19 8 0 -1.337639 1.348739 -0.312637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796127 2.418787 1.398568 7 H 1.089567 2.156460 3.405291 3.887508 3.411633 8 H 2.159176 1.088105 2.163341 3.424330 3.897755 9 H 3.412170 3.898972 3.421680 2.161451 1.089294 10 H 2.159037 3.410201 3.884846 3.404846 2.157918 11 C 4.294236 3.785028 2.489792 1.504023 2.544743 12 H 4.878523 4.208356 2.861271 2.186268 3.302487 13 H 4.866097 4.616885 3.442854 2.197531 2.706057 14 C 3.786277 2.520190 1.480096 2.473932 3.762393 15 H 4.497702 3.285673 2.167904 2.844252 4.185486 16 H 4.070461 2.684207 2.179927 3.432827 4.602613 17 S 4.719030 3.699844 2.633366 2.997192 4.214353 18 O 6.062663 4.918330 3.844113 4.264033 5.564109 19 O 4.844281 4.162453 2.890091 2.387047 3.469249 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411474 2.484497 0.000000 9 H 2.159942 4.309153 4.987018 0.000000 10 H 1.088847 2.484576 4.307952 2.484629 0.000000 11 C 3.813029 5.382197 4.650531 2.777146 4.693802 12 H 4.518688 5.955992 4.958986 3.543010 5.427723 13 H 4.088975 5.935381 5.567607 2.485610 4.781401 14 C 4.269594 4.668086 2.754912 4.632623 5.357058 15 H 4.856223 5.408160 3.526822 4.940492 5.932595 16 H 4.851477 4.764015 2.460256 5.557249 5.921434 17 S 4.930700 5.624145 4.051125 4.861822 5.937064 18 O 6.336017 6.941560 5.087088 6.156259 7.361546 19 O 4.565803 5.879800 4.864790 3.778885 5.468881 11 12 13 14 15 11 C 0.000000 12 H 1.106146 0.000000 13 H 1.108361 1.802962 0.000000 14 C 2.786027 2.820251 3.883515 0.000000 15 H 2.811764 2.407223 3.898142 1.105939 0.000000 16 H 3.886087 3.883407 4.979193 1.102648 1.748883 17 S 2.719465 3.096132 3.585428 1.848079 2.473131 18 O 3.685609 3.718727 4.505150 2.645053 2.847168 19 O 1.434118 2.082040 1.995622 2.710411 2.979282 16 17 18 19 16 H 0.000000 17 S 2.447949 0.000000 18 O 2.949312 1.457405 0.000000 19 O 3.690676 1.703801 2.609217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397361 0.7305846 0.6014614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864948174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.742900097281E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=6.45D-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=5.32D-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=8.89D-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 0.001236379 0.000180687 0.001307826 2 6 0.000749053 -0.000098198 -0.000316965 3 6 0.000144331 -0.000433918 -0.001288547 4 6 -0.000199378 -0.000338481 -0.001266896 5 6 0.000047884 -0.000085598 -0.000292691 6 6 0.000883173 0.000277037 0.001322336 7 1 0.000134198 0.000052313 0.000226764 8 1 0.000078510 -0.000011074 -0.000043426 9 1 -0.000024242 -0.000005891 -0.000039940 10 1 0.000078408 0.000041743 0.000231145 11 6 -0.000084161 -0.000256338 -0.000813293 12 1 0.000074459 -0.000003468 -0.000056194 13 1 -0.000010283 -0.000031273 -0.000093096 14 6 0.000238784 -0.000855734 -0.001202176 15 1 0.000067938 -0.000147267 -0.000077647 16 1 0.000039668 -0.000066568 -0.000166273 17 16 -0.001653073 -0.000361111 0.000203716 18 8 -0.000494239 0.002147366 0.001871839 19 8 -0.001307408 -0.000004229 0.000493518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147366 RMS 0.000684234 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 = 0.008113728 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72316 # 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 2.845354 -1.110506 -0.338644 2 6 0 1.613351 -1.557782 0.144880 3 6 0 0.619238 -0.627543 0.473493 4 6 0 0.875004 0.755032 0.345447 5 6 0 2.122438 1.193530 -0.106879 6 6 0 3.100484 0.259337 -0.462861 7 1 0 3.609651 -1.833068 -0.623085 8 1 0 1.422380 -2.623819 0.250190 9 1 0 2.326178 2.259090 -0.205371 10 1 0 4.061873 0.600149 -0.843855 11 6 0 -0.275432 1.695380 0.578555 12 1 0 -0.643194 1.672144 1.621724 13 1 0 -0.055915 2.744720 0.296668 14 6 0 -0.756348 -1.041115 0.831083 15 1 0 -1.061915 -0.702016 1.838660 16 1 0 -0.913417 -2.132546 0.843320 17 16 0 -1.814192 -0.280892 -0.478438 18 8 0 -3.190205 -0.460701 -0.032646 19 8 0 -1.344967 1.348492 -0.310423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798302 2.436082 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796408 2.419057 1.398575 7 H 1.089565 2.156563 3.405634 3.887751 3.411534 8 H 2.159096 1.088115 2.163336 3.424227 3.897401 9 H 3.411961 3.898629 3.421570 2.161364 1.089324 10 H 2.159050 3.410209 3.885147 3.405078 2.157925 11 C 4.295760 3.786640 2.491474 1.504027 2.543905 12 H 4.874028 4.207789 2.863692 2.185155 3.296340 13 H 4.866596 4.617469 3.443727 2.197237 2.704490 14 C 3.787524 2.520575 1.480253 2.474530 3.763087 15 H 4.491578 3.279982 2.166911 2.846811 4.185490 16 H 4.070623 2.683791 2.179642 3.432847 4.602399 17 S 4.734889 3.710395 2.635891 2.997283 4.220075 18 O 6.078146 4.930442 3.846540 4.259917 5.564725 19 O 4.858627 4.171975 2.894363 2.389693 3.476829 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411314 2.484361 0.000000 9 H 2.159829 4.309007 4.986701 0.000000 10 H 1.088842 2.484711 4.307880 2.484428 0.000000 11 C 3.813604 5.384027 4.652512 2.775010 4.694144 12 H 4.511834 5.950829 4.960141 3.535527 5.419032 13 H 4.088627 5.936199 5.568549 2.482387 4.780811 14 C 4.270904 4.669448 2.754859 4.633309 5.358583 15 H 4.852501 5.400278 3.519700 4.942204 5.928299 16 H 4.851661 4.764260 2.459493 5.557085 5.921798 17 S 4.944302 5.643425 4.061478 4.865052 5.952974 18 O 6.346361 6.962043 5.102452 6.152851 7.374015 19 O 4.579468 5.896466 4.873577 3.783851 5.484385 11 12 13 14 15 11 C 0.000000 12 H 1.106341 0.000000 13 H 1.108496 1.803078 0.000000 14 C 2.789884 2.828372 3.886998 0.000000 15 H 2.820271 2.420543 3.907655 1.106151 0.000000 16 H 3.889749 3.892891 4.982155 1.102744 1.749048 17 S 2.718578 3.097784 3.584223 1.847111 2.472289 18 O 3.676704 3.711231 4.495213 2.646992 2.844229 19 O 1.433359 2.080968 1.994910 2.712881 2.983833 16 17 18 19 16 H 0.000000 17 S 2.446847 0.000000 18 O 2.957388 1.457558 0.000000 19 O 3.692557 1.703905 2.599085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499123 0.7283038 0.5993231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095673022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000053 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) = -0.746550399545E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113245 0.000176777 0.001193967 2 6 0.000706035 -0.000060742 -0.000249209 3 6 0.000150560 -0.000374575 -0.001165945 4 6 -0.000097609 -0.000293880 -0.001070199 5 6 0.000117482 -0.000068815 -0.000199547 6 6 0.000811457 0.000263654 0.001176939 7 1 0.000115344 0.000050335 0.000205790 8 1 0.000073878 -0.000007348 -0.000034526 9 1 -0.000014240 -0.000004706 -0.000027386 10 1 0.000068486 0.000038126 0.000201247 11 6 -0.000022711 -0.000252323 -0.000709668 12 1 0.000059795 -0.000010122 -0.000050605 13 1 -0.000005586 -0.000027457 -0.000076829 14 6 0.000192127 -0.000737633 -0.001198765 15 1 0.000059494 -0.000138715 -0.000083450 16 1 0.000033478 -0.000052251 -0.000168416 17 16 -0.001920339 -0.000084767 0.000186948 18 8 -0.000524738 0.001640434 0.001843786 19 8 -0.000916158 -0.000055994 0.000225867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920339 RMS 0.000620668 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 = 0.008702277 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99211 # 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 2.855806 -1.108711 -0.327720 2 6 0 1.619631 -1.558552 0.142804 3 6 0 0.620409 -0.630680 0.462795 4 6 0 0.874138 0.752335 0.335983 5 6 0 2.123585 1.193352 -0.108287 6 6 0 3.108228 0.261564 -0.452102 7 1 0 3.625397 -1.829633 -0.601839 8 1 0 1.430288 -2.625033 0.246640 9 1 0 2.324856 2.259312 -0.207771 10 1 0 4.072635 0.604589 -0.823325 11 6 0 -0.275374 1.693010 0.572085 12 1 0 -0.637357 1.670829 1.617464 13 1 0 -0.056101 2.742068 0.288525 14 6 0 -0.754533 -1.047790 0.819445 15 1 0 -1.056162 -0.716921 1.831175 16 1 0 -0.909805 -2.139650 0.824102 17 16 0 -1.821206 -0.280792 -0.477923 18 8 0 -3.194429 -0.450286 -0.019116 19 8 0 -1.350610 1.347938 -0.309716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419317 1.398556 7 H 1.089559 2.156635 3.406007 3.887865 3.411373 8 H 2.158987 1.088124 2.163348 3.424018 3.897011 9 H 3.411726 3.898247 3.421527 2.161303 1.089347 10 H 2.159096 3.410252 3.885596 3.405321 2.157943 11 C 4.296927 3.787873 2.492771 1.503992 2.543142 12 H 4.869473 4.206841 2.865690 2.184134 3.290745 13 H 4.866976 4.617861 3.444338 2.196960 2.703149 14 C 3.788699 2.520986 1.480421 2.475228 3.763903 15 H 4.485289 3.273958 2.165824 2.849626 4.185862 16 H 4.070548 2.683260 2.179241 3.432825 4.602141 17 S 4.752100 3.722544 2.639860 2.999112 4.227423 18 O 6.093775 4.942635 3.849386 4.257420 5.566935 19 O 4.871282 4.180286 2.897692 2.391898 3.483462 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484166 0.000000 9 H 2.159714 4.308847 4.986338 0.000000 10 H 1.088831 2.484857 4.307816 2.484300 0.000000 11 C 3.814022 5.385455 4.654106 2.773098 4.694360 12 H 4.505390 5.945553 4.960720 3.528810 5.410946 13 H 4.088326 5.936886 5.569280 2.479581 4.780323 14 C 4.272255 4.670664 2.754858 4.634083 5.360093 15 H 4.849013 5.392094 3.511991 4.944344 5.924299 16 H 4.851713 4.764187 2.458678 5.556857 5.921957 17 S 4.959248 5.663899 4.073411 4.869799 5.969972 18 O 6.357491 6.982276 5.117437 6.151424 7.387132 19 O 4.591484 5.911255 4.881335 3.788146 5.497995 11 12 13 14 15 11 C 0.000000 12 H 1.106499 0.000000 13 H 1.108607 1.803188 0.000000 14 C 2.793343 2.835746 3.890078 0.000000 15 H 2.828905 2.433602 3.917204 1.106369 0.000000 16 H 3.892981 3.901718 4.984659 1.102855 1.749221 17 S 2.718089 3.098543 3.583395 1.846413 2.471323 18 O 3.669348 3.703530 4.487189 2.648261 2.840221 19 O 1.432753 2.080147 1.994303 2.714742 2.988939 16 17 18 19 16 H 0.000000 17 S 2.445665 0.000000 18 O 2.963861 1.457728 0.000000 19 O 3.693659 1.703676 2.591857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601106 0.7258345 0.5970802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245598807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000056 Rot= 1.000000 -0.000071 0.000117 -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) = -0.749846020179E-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=5.85D-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=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-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 0.000988551 0.000166362 0.001080915 2 6 0.000645883 -0.000034748 -0.000208700 3 6 0.000147332 -0.000320968 -0.001057017 4 6 -0.000032998 -0.000251737 -0.000906788 5 6 0.000158990 -0.000053975 -0.000110316 6 6 0.000738139 0.000244559 0.001065165 7 1 0.000098667 0.000046854 0.000184674 8 1 0.000067136 -0.000004703 -0.000029475 9 1 -0.000006642 -0.000003356 -0.000015278 10 1 0.000060307 0.000034294 0.000178154 11 6 0.000008299 -0.000238290 -0.000632338 12 1 0.000045909 -0.000013966 -0.000045909 13 1 -0.000002695 -0.000023582 -0.000064431 14 6 0.000155183 -0.000646723 -0.001178981 15 1 0.000051701 -0.000131664 -0.000087632 16 1 0.000028988 -0.000040140 -0.000167897 17 16 -0.002027088 0.000093812 0.000160275 18 8 -0.000493269 0.001263726 0.001835213 19 8 -0.000632392 -0.000085756 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027088 RMS 0.000573501 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 = 0.009188673 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 = 7.26115 # 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 2.865932 -1.106869 -0.316970 2 6 0 1.625827 -1.559163 0.140837 3 6 0 0.621624 -0.633587 0.452195 4 6 0 0.873715 0.749818 0.327224 5 6 0 2.125204 1.193268 -0.108942 6 6 0 3.115896 0.263823 -0.441381 7 1 0 3.640452 -1.826209 -0.581146 8 1 0 1.438023 -2.626069 0.243187 9 1 0 2.324272 2.259611 -0.208948 10 1 0 4.083081 0.608945 -0.803273 11 6 0 -0.275144 1.690600 0.565714 12 1 0 -0.632537 1.669007 1.612815 13 1 0 -0.056101 2.739498 0.281033 14 6 0 -0.752877 -1.054219 0.807030 15 1 0 -1.050838 -0.732261 1.822957 16 1 0 -0.906392 -2.146458 0.803377 17 16 0 -1.829075 -0.280136 -0.477483 18 8 0 -3.198635 -0.441437 -0.004394 19 8 0 -1.354809 1.347151 -0.310528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798428 2.435530 1.411728 0.000000 5 C 2.425404 2.808496 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 1.089550 2.156684 3.406385 3.887915 3.411187 8 H 2.158858 1.088133 2.163371 3.423758 3.896608 9 H 3.411489 3.897847 3.421508 2.161266 1.089365 10 H 2.159158 3.410299 3.886099 3.405569 2.157964 11 C 4.297828 3.788822 2.493777 1.503937 2.542473 12 H 4.865064 4.205712 2.867386 2.183220 3.285714 13 H 4.867281 4.618119 3.444751 2.196706 2.702036 14 C 3.789713 2.521312 1.480572 2.475997 3.764778 15 H 4.478918 3.267696 2.164684 2.852662 4.186543 16 H 4.070178 2.682538 2.178748 3.432771 4.601812 17 S 4.769942 3.735583 2.644836 3.002238 4.235926 18 O 6.108967 4.954376 3.852243 4.255948 5.570140 19 O 4.882306 4.187432 2.900234 2.393712 3.489242 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483947 0.000000 9 H 2.159598 4.308688 4.985954 0.000000 10 H 1.088817 2.485003 4.307752 2.484216 0.000000 11 C 3.814326 5.386569 4.655384 2.771432 4.694489 12 H 4.499446 5.940407 4.960925 3.522833 5.403542 13 H 4.088082 5.937469 5.569842 2.477206 4.779937 14 C 4.273543 4.671653 2.754755 4.634924 5.361500 15 H 4.845728 5.383738 3.503800 4.946848 5.920561 16 H 4.851564 4.763744 2.457666 5.556567 5.921859 17 S 4.974930 5.684788 4.086159 4.875727 5.987503 18 O 6.368803 7.001668 5.131522 6.151423 7.400331 19 O 4.601948 5.924195 4.888046 3.791905 5.509845 11 12 13 14 15 11 C 0.000000 12 H 1.106624 0.000000 13 H 1.108697 1.803294 0.000000 14 C 2.796515 2.842487 3.892872 0.000000 15 H 2.837714 2.446472 3.926848 1.106592 0.000000 16 H 3.895892 3.909983 4.986823 1.102981 1.749389 17 S 2.717860 3.098420 3.582871 1.845910 2.470242 18 O 3.662978 3.695159 4.480551 2.648707 2.834929 19 O 1.432283 2.079547 1.993794 2.716218 2.994680 16 17 18 19 16 H 0.000000 17 S 2.444403 0.000000 18 O 2.968833 1.457919 0.000000 19 O 3.694207 1.703193 2.586979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701250 0.7233086 0.5948238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371243336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 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) = -0.752864668016E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=7.97D-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 0.000870112 0.000154532 0.000971444 2 6 0.000579894 -0.000017289 -0.000189501 3 6 0.000138291 -0.000274971 -0.000960017 4 6 0.000005609 -0.000214805 -0.000771000 5 6 0.000179399 -0.000040625 -0.000029025 6 6 0.000667176 0.000225461 0.000978939 7 1 0.000084460 0.000042658 0.000164146 8 1 0.000059755 -0.000002905 -0.000027514 9 1 -0.000001309 -0.000002024 -0.000004230 10 1 0.000053176 0.000030737 0.000160573 11 6 0.000018840 -0.000220346 -0.000575203 12 1 0.000033384 -0.000015811 -0.000042417 13 1 -0.000001191 -0.000020193 -0.000055222 14 6 0.000126321 -0.000575951 -0.001143480 15 1 0.000044905 -0.000125100 -0.000089874 16 1 0.000025717 -0.000030165 -0.000164578 17 16 -0.002031060 0.000194968 0.000135746 18 8 -0.000425946 0.000998890 0.001825866 19 8 -0.000427532 -0.000107060 -0.000184654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031060 RMS 0.000535280 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 = 0.009668768 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53027 # 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 2.875583 -1.105011 -0.306563 2 6 0 1.631789 -1.559646 0.138828 3 6 0 0.622833 -0.636269 0.441770 4 6 0 0.873587 0.747494 0.319172 5 6 0 2.127153 1.193282 -0.108797 6 6 0 3.123371 0.266093 -0.430652 7 1 0 3.654642 -1.822825 -0.561330 8 1 0 1.445379 -2.626958 0.239562 9 1 0 2.324297 2.259994 -0.208820 10 1 0 4.093149 0.613212 -0.783541 11 6 0 -0.274888 1.688205 0.559382 12 1 0 -0.628840 1.666850 1.607761 13 1 0 -0.056031 2.737036 0.274035 14 6 0 -0.751360 -1.060438 0.794091 15 1 0 -1.045955 -0.747912 1.814183 16 1 0 -0.903138 -2.152992 0.781578 17 16 0 -1.837450 -0.279123 -0.477117 18 8 0 -3.202570 -0.433748 0.011421 19 8 0 -1.357801 1.346149 -0.312801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798447 2.435218 1.411633 0.000000 5 C 2.425161 2.808080 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797869 2.419817 1.398471 7 H 1.089539 2.156715 3.406757 3.887942 3.410998 8 H 2.158717 1.088141 2.163403 3.423479 3.896204 9 H 3.411264 3.897445 3.421489 2.161248 1.089378 10 H 2.159227 3.410333 3.886603 3.405817 2.157985 11 C 4.298533 3.789567 2.494578 1.503873 2.541892 12 H 4.860950 4.204579 2.868898 2.182421 3.281209 13 H 4.867523 4.618278 3.445022 2.196475 2.701116 14 C 3.790533 2.521502 1.480694 2.476816 3.765673 15 H 4.472532 3.261294 2.163523 2.855859 4.187445 16 H 4.069528 2.681612 2.178189 3.432694 4.601411 17 S 4.787887 3.748966 2.650453 3.006283 4.245198 18 O 6.123369 4.965370 3.854857 4.255008 5.573833 19 O 4.891806 4.193478 2.902115 2.395177 3.494265 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483727 0.000000 9 H 2.159484 4.308537 4.985563 0.000000 10 H 1.088802 2.485143 4.307682 2.484156 0.000000 11 C 3.814543 5.387442 4.656419 2.769989 4.694550 12 H 4.494033 5.935571 4.960962 3.517500 5.396819 13 H 4.087877 5.937950 5.570265 2.475213 4.779622 14 C 4.274719 4.672393 2.754478 4.635813 5.362769 15 H 4.842599 5.375324 3.495281 4.949610 5.917027 16 H 4.851212 4.762959 2.456412 5.556228 5.921517 17 S 4.990908 5.705540 4.099137 4.882544 6.005178 18 O 6.379869 7.019895 5.144477 6.152317 7.413204 19 O 4.610999 5.935381 4.893721 3.795230 5.520113 11 12 13 14 15 11 C 0.000000 12 H 1.106723 0.000000 13 H 1.108768 1.803395 0.000000 14 C 2.799492 2.848714 3.895478 0.000000 15 H 2.846706 2.459201 3.936606 1.106818 0.000000 16 H 3.898573 3.917782 4.988744 1.103118 1.749548 17 S 2.717776 3.097461 3.582582 1.845539 2.469065 18 O 3.657084 3.685770 4.474767 2.648347 2.828362 19 O 1.431924 2.079133 1.993376 2.717470 3.001066 16 17 18 19 16 H 0.000000 17 S 2.443080 0.000000 18 O 2.972596 1.458125 0.000000 19 O 3.694371 1.702519 2.583858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798473 0.7208167 0.5926180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514900945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000092 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) = -0.755656836607E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=9.18D-08 Max=8.72D-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 0.000761922 0.000143896 0.000867735 2 6 0.000515218 -0.000005559 -0.000185105 3 6 0.000126205 -0.000236463 -0.000873687 4 6 0.000027394 -0.000183680 -0.000657335 5 6 0.000185510 -0.000028470 0.000042785 6 6 0.000600761 0.000208981 0.000910549 7 1 0.000072530 0.000038370 0.000144799 8 1 0.000052632 -0.000001662 -0.000027694 9 1 0.000002184 -0.000000828 0.000005562 10 1 0.000046714 0.000027652 0.000147022 11 6 0.000017235 -0.000202056 -0.000532258 12 1 0.000022448 -0.000016354 -0.000040035 13 1 -0.000000646 -0.000017440 -0.000048439 14 6 0.000103792 -0.000519846 -0.001095592 15 1 0.000039231 -0.000118668 -0.000090319 16 1 0.000023290 -0.000022144 -0.000158978 17 16 -0.001975406 0.000239619 0.000119753 18 8 -0.000343574 0.000821305 0.001805288 19 8 -0.000277439 -0.000126653 -0.000334054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975406 RMS 0.000502160 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 = 0.010202653 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 = 7.79944 # 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 2.884691 -1.103139 -0.296613 2 6 0 1.637435 -1.560023 0.136654 3 6 0 0.624003 -0.638749 0.431563 4 6 0 0.873641 0.745353 0.311807 5 6 0 2.129315 1.193396 -0.107839 6 6 0 3.130587 0.268381 -0.419876 7 1 0 3.667904 -1.819477 -0.542593 8 1 0 1.452260 -2.627730 0.235543 9 1 0 2.324797 2.260470 -0.207367 10 1 0 4.102812 0.617414 -0.763987 11 6 0 -0.274709 1.685849 0.553042 12 1 0 -0.626294 1.664490 1.602296 13 1 0 -0.055978 2.734680 0.267380 14 6 0 -0.749961 -1.066488 0.780840 15 1 0 -1.041472 -0.763766 1.805015 16 1 0 -0.900003 -2.159282 0.759087 17 16 0 -1.846088 -0.277925 -0.476798 18 8 0 -3.206084 -0.426820 0.028186 19 8 0 -1.359781 1.344912 -0.316451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798467 2.434916 1.411524 0.000000 5 C 2.424933 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798356 2.420055 1.398416 7 H 1.089527 2.156733 3.407115 3.887963 3.410817 8 H 2.158570 1.088149 2.163441 3.423201 3.895808 9 H 3.411058 3.897048 3.421462 2.161244 1.089388 10 H 2.159297 3.410348 3.887081 3.406060 2.158003 11 C 4.299090 3.790166 2.495235 1.503807 2.541378 12 H 4.857226 4.203576 2.870325 2.181738 3.277175 13 H 4.867697 4.618355 3.445193 2.196267 2.700343 14 C 3.791166 2.521549 1.480787 2.477669 3.766570 15 H 4.466181 3.254841 2.162362 2.859156 4.188482 16 H 4.068642 2.680508 2.177587 3.432605 4.600953 17 S 4.805592 3.762317 2.656438 3.010967 4.254967 18 O 6.136810 4.975499 3.857096 4.254244 5.577641 19 O 4.899887 4.198482 2.903418 2.396321 3.498609 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410837 2.483515 0.000000 9 H 2.159370 4.308397 4.985177 0.000000 10 H 1.088788 2.485276 4.307604 2.484109 0.000000 11 C 3.814685 5.388128 4.657273 2.768725 4.694551 12 H 4.489149 5.931164 4.961003 3.512693 5.390743 13 H 4.087683 5.938324 5.570569 2.473530 4.779338 14 C 4.275774 4.672900 2.754016 4.636738 5.363900 15 H 4.839581 5.366937 3.486589 4.952520 5.913636 16 H 4.850685 4.761891 2.454930 5.555859 5.920976 17 S 5.006893 5.725803 4.111948 4.890023 6.022751 18 O 6.390420 7.036831 5.156275 6.153670 7.425492 19 O 4.618768 5.944923 4.898383 3.798192 5.528966 11 12 13 14 15 11 C 0.000000 12 H 1.106798 0.000000 13 H 1.108824 1.803488 0.000000 14 C 2.802342 2.854527 3.897965 0.000000 15 H 2.855868 2.471820 3.946472 1.107047 0.000000 16 H 3.901087 3.925194 4.990492 1.103260 1.749698 17 S 2.717759 3.095724 3.582469 1.845259 2.467817 18 O 3.651275 3.675148 4.469392 2.647301 2.820673 19 O 1.431656 2.078875 1.993041 2.718599 3.008066 16 17 18 19 16 H 0.000000 17 S 2.441719 0.000000 18 O 2.975508 1.458344 0.000000 19 O 3.694259 1.701707 2.581985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892328 0.7184125 0.5905028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703886094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000108 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) = -0.758256559383E-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=1.26D-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=9.57D-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 0.000665515 0.000135405 0.000771148 2 6 0.000455491 0.000002547 -0.000189767 3 6 0.000113035 -0.000204557 -0.000796774 4 6 0.000038902 -0.000157837 -0.000561281 5 6 0.000182487 -0.000017371 0.000104912 6 6 0.000539916 0.000195519 0.000854087 7 1 0.000062551 0.000034345 0.000126958 8 1 0.000046203 -0.000000737 -0.000029159 9 1 0.000004286 0.000000166 0.000014071 10 1 0.000040788 0.000025045 0.000136252 11 6 0.000009179 -0.000185207 -0.000498784 12 1 0.000013102 -0.000016116 -0.000038513 13 1 -0.000000720 -0.000015288 -0.000043400 14 6 0.000086064 -0.000474355 -0.001039476 15 1 0.000034621 -0.000112299 -0.000089329 16 1 0.000021430 -0.000015787 -0.000151810 17 16 -0.001888465 0.000246255 0.000113520 18 8 -0.000259402 0.000707237 0.001770552 19 8 -0.000164983 -0.000146965 -0.000453206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888465 RMS 0.000472423 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 = 0.010802408 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 = 8.06865 # 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 2.893234 -1.101248 -0.287189 2 6 0 1.642732 -1.560309 0.134227 3 6 0 0.625115 -0.641054 0.421594 4 6 0 0.873801 0.743378 0.305096 5 6 0 2.131601 1.193614 -0.106082 6 6 0 3.137508 0.270700 -0.409030 7 1 0 3.680239 -1.816151 -0.525050 8 1 0 1.458637 -2.628407 0.230973 9 1 0 2.325653 2.261051 -0.204603 10 1 0 4.112064 0.621589 -0.744511 11 6 0 -0.274668 1.683539 0.546659 12 1 0 -0.624885 1.662021 1.596426 13 1 0 -0.056005 2.732415 0.260947 14 6 0 -0.748660 -1.072404 0.767450 15 1 0 -1.037332 -0.779735 1.795593 16 1 0 -0.896949 -2.165354 0.736210 17 16 0 -1.854827 -0.276678 -0.476492 18 8 0 -3.209107 -0.420314 0.045737 19 8 0 -1.360899 1.343409 -0.321379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798813 2.420283 1.398355 7 H 1.089514 2.156742 3.407458 3.887984 3.410645 8 H 2.158419 1.088156 2.163485 3.422931 3.895424 9 H 3.410868 3.896662 3.421427 2.161249 1.089396 10 H 2.159365 3.410346 3.887529 3.406295 2.158016 11 C 4.299528 3.790656 2.495793 1.503741 2.540911 12 H 4.853949 4.202799 2.871739 2.181169 3.273553 13 H 4.867796 4.618359 3.445290 2.196078 2.699674 14 C 3.791634 2.521464 1.480857 2.478551 3.767466 15 H 4.459900 3.248411 2.161212 2.862496 4.189584 16 H 4.067574 2.679262 2.176960 3.432512 4.600461 17 S 4.822845 3.775394 2.662600 3.016091 4.265041 18 O 6.149234 4.984753 3.858919 4.253421 5.581306 19 O 4.906645 4.202493 2.904195 2.397163 3.502335 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 H 2.159259 4.308267 4.984801 0.000000 10 H 1.088774 2.485400 4.307518 2.484069 0.000000 11 C 3.814761 5.388662 4.657991 2.767595 4.694493 12 H 4.484777 5.927261 4.961179 3.508306 5.385273 13 H 4.087473 5.938582 5.570767 2.472087 4.779051 14 C 4.276720 4.673207 2.753382 4.637694 5.364911 15 H 4.836638 5.358639 3.477857 4.955485 5.910340 16 H 4.850029 4.760606 2.453258 5.555480 5.920287 17 S 5.022706 5.745371 4.124340 4.898000 6.040074 18 O 6.400300 7.052464 5.166994 6.155157 7.437042 19 O 4.625371 5.952929 4.902060 3.800837 5.536550 11 12 13 14 15 11 C 0.000000 12 H 1.106853 0.000000 13 H 1.108867 1.803572 0.000000 14 C 2.805110 2.860000 3.900380 0.000000 15 H 2.865172 2.484342 3.956430 1.107278 0.000000 16 H 3.903478 3.932275 4.992114 1.103406 1.749839 17 S 2.717755 3.093267 3.582487 1.845041 2.466523 18 O 3.645279 3.663190 4.464086 2.645731 2.812079 19 O 1.431460 2.078751 1.992784 2.719657 3.015627 16 17 18 19 16 H 0.000000 17 S 2.440342 0.000000 18 O 2.977917 1.458572 0.000000 19 O 3.693935 1.700796 2.580962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982705 0.7161243 0.5885007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953837839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760688551397E-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=9.59D-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=9.77D-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 0.000580775 0.000128914 0.000682437 2 6 0.000402313 0.000008318 -0.000199081 3 6 0.000099951 -0.000177955 -0.000728079 4 6 0.000044094 -0.000136579 -0.000479421 5 6 0.000174067 -0.000007414 0.000157629 6 6 0.000484814 0.000184696 0.000805519 7 1 0.000054215 0.000030727 0.000110762 8 1 0.000040623 0.000000042 -0.000031226 9 1 0.000005385 0.000000932 0.000021356 10 1 0.000035346 0.000022834 0.000127353 11 6 -0.000001795 -0.000170448 -0.000471522 12 1 0.000005232 -0.000015454 -0.000037609 13 1 -0.000001157 -0.000013638 -0.000039586 14 6 0.000071892 -0.000436596 -0.000979057 15 1 0.000030904 -0.000106051 -0.000087297 16 1 0.000019951 -0.000010786 -0.000143754 17 16 -0.001787250 0.000229530 0.000115278 18 8 -0.000180288 0.000637023 0.001722989 19 8 -0.000079072 -0.000168096 -0.000546691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787250 RMS 0.000445339 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 = 0.011453066 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 = 8.33787 # 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 2.901221 -1.099328 -0.278332 2 6 0 1.647677 -1.560514 0.131493 3 6 0 0.626157 -0.643209 0.411874 4 6 0 0.874015 0.741547 0.299007 5 6 0 2.133947 1.193938 -0.103553 6 6 0 3.144118 0.273064 -0.398108 7 1 0 3.691682 -1.812832 -0.508756 8 1 0 1.464524 -2.629004 0.225757 9 1 0 2.326764 2.261742 -0.200569 10 1 0 4.120901 0.625768 -0.725058 11 6 0 -0.274802 1.681272 0.540213 12 1 0 -0.624567 1.659511 1.590165 13 1 0 -0.056154 2.730221 0.254642 14 6 0 -0.747443 -1.078214 0.754052 15 1 0 -1.033476 -0.795748 1.786028 16 1 0 -0.893952 -2.171232 0.713184 17 16 0 -1.863560 -0.275480 -0.476165 18 8 0 -3.211612 -0.413965 0.063916 19 8 0 -1.361274 1.341609 -0.327480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799242 2.420499 1.398290 7 H 1.089501 2.156742 3.407788 3.888005 3.410482 8 H 2.158266 1.088164 2.163533 3.422672 3.895055 9 H 3.410695 3.896289 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887949 3.406520 2.158025 11 C 4.299869 3.791062 2.496280 1.503676 2.540472 12 H 4.851149 4.202306 2.873186 2.180709 3.270296 13 H 4.867810 4.618291 3.445331 2.195906 2.699076 14 C 3.791966 2.521268 1.480909 2.479460 3.768363 15 H 4.453716 3.242058 2.160081 2.865839 4.190696 16 H 4.066376 2.677913 2.176321 3.432424 4.599956 17 S 4.839525 3.788053 2.668807 3.021515 4.275288 18 O 6.160647 4.993178 3.860324 4.252390 5.584657 19 O 4.912174 4.205563 2.904485 2.397723 3.505498 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410607 2.483119 0.000000 9 H 2.159149 4.308147 4.984436 0.000000 10 H 1.088761 2.485515 4.307427 2.484033 0.000000 11 C 3.814775 5.389071 4.658606 2.766559 4.694379 12 H 4.480898 5.923903 4.961579 3.504250 5.380366 13 H 4.087229 5.938719 5.570869 2.470827 4.778736 14 C 4.277577 4.673347 2.752606 4.638680 5.365826 15 H 4.833746 5.350478 3.469190 4.958430 5.907103 16 H 4.849285 4.759162 2.451438 5.555107 5.919501 17 S 5.038237 5.764133 4.136171 4.906350 6.057059 18 O 6.409428 7.066841 5.176759 6.156538 7.447769 19 O 4.630910 5.959507 4.904791 3.803206 5.542989 11 12 13 14 15 11 C 0.000000 12 H 1.106891 0.000000 13 H 1.108897 1.803645 0.000000 14 C 2.807824 2.865190 3.902751 0.000000 15 H 2.874590 2.496771 3.966455 1.107509 0.000000 16 H 3.905771 3.939067 4.993637 1.103551 1.749977 17 S 2.717729 3.090148 3.582602 1.844867 2.465206 18 O 3.638918 3.649868 4.458609 2.643793 2.802803 19 O 1.431322 2.078739 1.992598 2.720670 3.023684 16 17 18 19 16 H 0.000000 17 S 2.438968 0.000000 18 O 2.980115 1.458804 0.000000 19 O 3.693430 1.699817 2.580500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069629 0.7139650 0.5866231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272521723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000154 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) = -0.762972120392E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000507036 0.000124063 0.000601974 2 6 0.000355792 0.000012567 -0.000209866 3 6 0.000087618 -0.000155727 -0.000666599 4 6 0.000045480 -0.000119036 -0.000409380 5 6 0.000162464 0.000001312 0.000201483 6 6 0.000435213 0.000175605 0.000762267 7 1 0.000047240 0.000027557 0.000096247 8 1 0.000035880 0.000000764 -0.000033424 9 1 0.000005768 0.000001450 0.000027465 10 1 0.000030384 0.000020917 0.000119713 11 6 -0.000013658 -0.000157798 -0.000448384 12 1 -0.000001288 -0.000014580 -0.000037132 13 1 -0.000001792 -0.000012387 -0.000036629 14 6 0.000060358 -0.000404587 -0.000917511 15 1 0.000027898 -0.000099996 -0.000084585 16 1 0.000018718 -0.000006854 -0.000135347 17 16 -0.001681512 0.000200340 0.000122390 18 8 -0.000108880 0.000595537 0.001665493 19 8 -0.000012718 -0.000189147 -0.000618174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681512 RMS 0.000420553 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 = 0.012133195 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 = 8.60710 # 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 2.908672 -1.097373 -0.270055 2 6 0 1.652282 -1.560647 0.128426 3 6 0 0.627126 -0.645238 0.402410 4 6 0 0.874245 0.739842 0.293502 5 6 0 2.136300 1.194363 -0.100296 6 6 0 3.150409 0.275483 -0.387116 7 1 0 3.702285 -1.809507 -0.493720 8 1 0 1.469952 -2.629531 0.219857 9 1 0 2.328048 2.262542 -0.195331 10 1 0 4.129325 0.629972 -0.705605 11 6 0 -0.275130 1.679042 0.533694 12 1 0 -0.625275 1.657006 1.583536 13 1 0 -0.056450 2.728081 0.248398 14 6 0 -0.746297 -1.083937 0.740742 15 1 0 -1.029854 -0.811751 1.776405 16 1 0 -0.890991 -2.176935 0.690178 17 16 0 -1.872218 -0.274394 -0.475792 18 8 0 -3.213591 -0.407584 0.082575 19 8 0 -1.361005 1.339494 -0.334642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 1.089488 2.156736 3.408105 3.888022 3.410327 8 H 2.158110 1.088171 2.163585 3.422421 3.894699 9 H 3.410533 3.895928 3.421347 2.161276 1.089406 10 H 2.159494 3.410302 3.888348 3.406734 2.158028 11 C 4.300127 3.791404 2.496713 1.503612 2.540049 12 H 4.848834 4.202131 2.874699 2.180353 3.267358 13 H 4.867735 4.618154 3.445327 2.195751 2.698524 14 C 3.792188 2.520985 1.480951 2.480393 3.769265 15 H 4.447648 3.235820 2.158975 2.869152 4.191781 16 H 4.065089 2.676493 2.175681 3.432346 4.599455 17 S 4.855567 3.800214 2.674974 3.027135 4.285610 18 O 6.171083 5.000838 3.861332 4.251056 5.587576 19 O 4.916568 4.207749 2.904319 2.398018 3.508151 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482930 0.000000 9 H 2.159042 4.308034 4.984084 0.000000 10 H 1.088748 2.485622 4.307331 2.484002 0.000000 11 C 3.814733 5.389377 4.659142 2.765590 4.694213 12 H 4.477485 5.921106 4.962257 3.500451 5.375983 13 H 4.086938 5.938732 5.570882 2.469707 4.778378 14 C 4.278365 4.673354 2.751716 4.639693 5.366665 15 H 4.830891 5.342483 3.460664 4.961303 5.903902 16 H 4.848488 4.757605 2.449510 5.554754 5.918658 17 S 5.053416 5.782040 4.147373 4.914970 6.073649 18 O 6.417764 7.080032 5.185699 6.157643 7.457625 19 O 4.635487 5.964765 4.906623 3.805330 5.548402 11 12 13 14 15 11 C 0.000000 12 H 1.106913 0.000000 13 H 1.108918 1.803707 0.000000 14 C 2.810501 2.870142 3.905096 0.000000 15 H 2.884092 2.509112 3.976523 1.107740 0.000000 16 H 3.907982 3.945604 4.995079 1.103693 1.750114 17 S 2.717657 3.086422 3.582781 1.844725 2.463883 18 O 3.632089 3.635216 4.452800 2.641624 2.793048 19 O 1.431232 2.078826 1.992480 2.721641 3.032166 16 17 18 19 16 H 0.000000 17 S 2.437613 0.000000 18 O 2.982324 1.459039 0.000000 19 O 3.692755 1.698792 2.580392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153162 0.7119380 0.5848743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662700199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.765123021589E-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-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 0.000443210 0.000120308 0.000529869 2 6 0.000315537 0.000015756 -0.000220060 3 6 0.000076336 -0.000137026 -0.000611471 4 6 0.000044454 -0.000104553 -0.000349453 5 6 0.000149165 0.000008678 0.000236992 6 6 0.000390642 0.000167539 0.000722757 7 1 0.000041386 0.000024821 0.000083391 8 1 0.000031891 0.000001476 -0.000035442 9 1 0.000005652 0.000001721 0.000032463 10 1 0.000025886 0.000019211 0.000112939 11 6 -0.000025238 -0.000146977 -0.000428084 12 1 -0.000006589 -0.000013611 -0.000036939 13 1 -0.000002505 -0.000011433 -0.000034288 14 6 0.000050777 -0.000376971 -0.000857182 15 1 0.000025434 -0.000094210 -0.000081482 16 1 0.000017646 -0.000003747 -0.000126988 17 16 -0.001576584 0.000166180 0.000132419 18 8 -0.000045559 0.000571803 0.001601049 19 8 0.000038458 -0.000208964 -0.000670491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601049 RMS 0.000397795 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 = 0.012826493 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 = 8.87634 # 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 2.915620 -1.095379 -0.262354 2 6 0 1.656567 -1.560714 0.125026 3 6 0 0.628019 -0.647159 0.393199 4 6 0 0.874465 0.738244 0.288540 5 6 0 2.138621 1.194883 -0.096363 6 6 0 3.156383 0.277958 -0.376068 7 1 0 3.712112 -1.806171 -0.479914 8 1 0 1.474966 -2.629996 0.213278 9 1 0 2.329434 2.263446 -0.188973 10 1 0 4.137341 0.634209 -0.686150 11 6 0 -0.275657 1.676844 0.527099 12 1 0 -0.626929 1.654543 1.576568 13 1 0 -0.056908 2.725979 0.242162 14 6 0 -0.745214 -1.089589 0.727582 15 1 0 -1.026425 -0.827709 1.766782 16 1 0 -0.888057 -2.182477 0.667309 17 16 0 -1.880753 -0.273455 -0.475354 18 8 0 -3.215050 -0.401045 0.101587 19 8 0 -1.360184 1.337054 -0.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798566 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 1.089475 2.156725 3.408411 3.888034 3.410177 8 H 2.157953 1.088178 2.163640 3.422179 3.894357 9 H 3.410382 3.895580 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888733 3.406935 2.158028 11 C 4.300315 3.791693 2.497108 1.503549 2.539632 12 H 4.846995 4.202286 2.876297 2.180092 3.264698 13 H 4.867570 4.617950 3.445286 2.195609 2.698000 14 C 3.792324 2.520632 1.480988 2.481349 3.770173 15 H 4.441707 3.229723 2.157895 2.872419 4.192816 16 H 4.063744 2.675028 2.175046 3.432282 4.598971 17 S 4.870948 3.811841 2.681040 3.032869 4.295931 18 O 6.180588 5.007797 3.861966 4.249360 5.589988 19 O 4.919928 4.209116 2.903732 2.398071 3.510349 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 H 2.158938 4.307926 4.983743 0.000000 10 H 1.088736 2.485721 4.307232 2.483974 0.000000 11 C 3.814642 5.389598 4.659618 2.764662 4.693998 12 H 4.474508 5.918862 4.963245 3.496852 5.372080 13 H 4.086595 5.938627 5.570812 2.468692 4.777970 14 C 4.279099 4.673253 2.750739 4.640731 5.367446 15 H 4.828062 5.334675 3.452329 4.964071 5.900726 16 H 4.847666 4.755973 2.447508 5.554431 5.917787 17 S 5.068200 5.799084 4.157927 4.923775 6.089807 18 O 6.425290 7.092114 5.193934 6.158347 7.466588 19 O 4.639199 5.968824 4.907619 3.807246 5.552900 11 12 13 14 15 11 C 0.000000 12 H 1.106921 0.000000 13 H 1.108929 1.803757 0.000000 14 C 2.813153 2.874897 3.907424 0.000000 15 H 2.893657 2.521379 3.986618 1.107970 0.000000 16 H 3.910122 3.951920 4.996449 1.103830 1.750253 17 S 2.717520 3.082148 3.582994 1.844608 2.462569 18 O 3.624736 3.619307 4.446560 2.639327 2.782983 19 O 1.431183 2.078996 1.992425 2.722569 3.041002 16 17 18 19 16 H 0.000000 17 S 2.436286 0.000000 18 O 2.984700 1.459276 0.000000 19 O 3.691912 1.697739 2.580494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233369 0.7100423 0.5832543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123988103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.767154225077E-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=4.76D-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=1.37D-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 0.000388160 0.000117212 0.000466010 2 6 0.000280862 0.000018161 -0.000228381 3 6 0.000066192 -0.000121247 -0.000562051 4 6 0.000041870 -0.000092524 -0.000298381 5 6 0.000135076 0.000014593 0.000264743 6 6 0.000350600 0.000159924 0.000685996 7 1 0.000036449 0.000022485 0.000072132 8 1 0.000028556 0.000002191 -0.000037087 9 1 0.000005193 0.000001765 0.000036409 10 1 0.000021822 0.000017644 0.000106785 11 6 -0.000035826 -0.000137602 -0.000409815 12 1 -0.000010787 -0.000012601 -0.000036910 13 1 -0.000003215 -0.000010704 -0.000032406 14 6 0.000042714 -0.000352804 -0.000799537 15 1 0.000023385 -0.000088758 -0.000078220 16 1 0.000016679 -0.000001256 -0.000118932 17 16 -0.001475039 0.000131893 0.000143387 18 8 0.000010031 0.000558146 0.001532201 19 8 0.000077279 -0.000226520 -0.000705942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532201 RMS 0.000376777 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 = 0.013528029 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 = 9.14559 # 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 2.922102 -1.093347 -0.255202 2 6 0 1.660560 -1.560721 0.121309 3 6 0 0.628836 -0.648988 0.384236 4 6 0 0.874654 0.736736 0.284073 5 6 0 2.140880 1.195486 -0.091819 6 6 0 3.162043 0.280485 -0.364978 7 1 0 3.721229 -1.802819 -0.467274 8 1 0 1.479614 -2.630405 0.206056 9 1 0 2.330864 2.264442 -0.181596 10 1 0 4.144958 0.638482 -0.666701 11 6 0 -0.276379 1.674676 0.520428 12 1 0 -0.629431 1.652153 1.569291 13 1 0 -0.057531 2.723903 0.235891 14 6 0 -0.744189 -1.095185 0.714610 15 1 0 -1.023157 -0.843603 1.757195 16 1 0 -0.885143 -2.187873 0.644641 17 16 0 -1.889136 -0.272679 -0.474842 18 8 0 -3.215996 -0.394273 0.120844 19 8 0 -1.358893 1.334295 -0.351664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 1.089463 2.156710 3.408708 3.888039 3.410030 8 H 2.157794 1.088185 2.163697 3.421944 3.894027 9 H 3.410238 3.895244 3.421277 2.161314 1.089413 10 H 2.159615 3.410232 3.889108 3.407126 2.158025 11 C 4.300445 3.791942 2.497474 1.503487 2.539214 12 H 4.845609 4.202770 2.877993 2.179919 3.262277 13 H 4.867317 4.617680 3.445214 2.195478 2.697492 14 C 3.792391 2.520228 1.481025 2.482327 3.771090 15 H 4.435897 3.223775 2.156844 2.875630 4.193789 16 H 4.062367 2.673538 2.174422 3.432235 4.598512 17 S 4.885668 3.822930 2.686970 3.038652 4.306187 18 O 6.189213 5.014120 3.862251 4.247263 5.591840 19 O 4.922364 4.209742 2.902763 2.397910 3.512150 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410267 2.482561 0.000000 9 H 2.158836 4.307823 4.983415 0.000000 10 H 1.088724 2.485813 4.307131 2.483950 0.000000 11 C 3.814506 5.389749 4.660049 2.763761 4.693739 12 H 4.471929 5.917151 4.964553 3.493400 5.368610 13 H 4.086196 5.938407 5.570665 2.467758 4.777506 14 C 4.279793 4.673067 2.749696 4.641791 5.368182 15 H 4.825256 5.327059 3.444207 4.966720 5.897564 16 H 4.846838 4.754292 2.445459 5.554141 5.916910 17 S 5.082566 5.815289 4.167850 4.932684 6.105515 18 O 6.432006 7.103167 5.201567 6.158561 7.474653 19 O 4.642151 5.971809 4.907853 3.808990 5.556598 11 12 13 14 15 11 C 0.000000 12 H 1.106918 0.000000 13 H 1.108933 1.803794 0.000000 14 C 2.815791 2.879499 3.909744 0.000000 15 H 2.903274 2.533600 3.996736 1.108197 0.000000 16 H 3.912200 3.958051 4.997756 1.103962 1.750397 17 S 2.717304 3.077388 3.583213 1.844510 2.461273 18 O 3.616844 3.602246 4.439837 2.636980 2.772739 19 O 1.431168 2.079235 1.992429 2.723449 3.050123 16 17 18 19 16 H 0.000000 17 S 2.434998 0.000000 18 O 2.987346 1.459514 0.000000 19 O 3.690899 1.696672 2.580705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310308 0.7082733 0.5817598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653866741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.769076218369E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000340762 0.000114401 0.000410101 2 6 0.000251071 0.000019965 -0.000234173 3 6 0.000057175 -0.000107893 -0.000517699 4 6 0.000038294 -0.000082498 -0.000255179 5 6 0.000120795 0.000019037 0.000285313 6 6 0.000314592 0.000152415 0.000651353 7 1 0.000032251 0.000020505 0.000062383 8 1 0.000025767 0.000002905 -0.000038263 9 1 0.000004504 0.000001609 0.000039364 10 1 0.000018155 0.000016174 0.000101093 11 6 -0.000045023 -0.000129302 -0.000393043 12 1 -0.000013992 -0.000011571 -0.000036941 13 1 -0.000003866 -0.000010135 -0.000030884 14 6 0.000035824 -0.000331397 -0.000745445 15 1 0.000021660 -0.000083671 -0.000074977 16 1 0.000015785 0.000000801 -0.000111331 17 16 -0.001378410 0.000100299 0.000154249 18 8 0.000058938 0.000549433 0.001460584 19 8 0.000105719 -0.000241077 -0.000726503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460584 RMS 0.000357202 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 = 0.014251583 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 = 9.41485 # 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 2.928158 -1.091279 -0.248561 2 6 0 1.664290 -1.560674 0.117302 3 6 0 0.629580 -0.650741 0.375507 4 6 0 0.874798 0.735302 0.280048 5 6 0 2.143051 1.196160 -0.086730 6 6 0 3.167400 0.283057 -0.353860 7 1 0 3.729710 -1.799451 -0.455710 8 1 0 1.483946 -2.630760 0.198248 9 1 0 2.332290 2.265514 -0.173309 10 1 0 4.152186 0.642785 -0.647267 11 6 0 -0.277285 1.672535 0.513680 12 1 0 -0.632677 1.649862 1.561736 13 1 0 -0.058314 2.721842 0.229544 14 6 0 -0.743215 -1.100736 0.701838 15 1 0 -1.020024 -0.859433 1.747663 16 1 0 -0.882248 -2.193135 0.622198 17 16 0 -1.897350 -0.272064 -0.474250 18 8 0 -3.216440 -0.387226 0.140257 19 8 0 -1.357217 1.331233 -0.361274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 1.089452 2.156691 3.408998 3.888038 3.409885 8 H 2.157635 1.088191 2.163755 3.421714 3.893707 9 H 3.410099 3.894919 3.421252 2.161334 1.089415 10 H 2.159673 3.410194 3.889476 3.407307 2.158019 11 C 4.300528 3.792159 2.497821 1.503424 2.538790 12 H 4.844644 4.203569 2.879793 2.179822 3.260054 13 H 4.866979 4.617348 3.445115 2.195356 2.696988 14 C 3.792403 2.519783 1.481065 2.483326 3.772016 15 H 4.430214 3.217974 2.155819 2.878788 4.194699 16 H 4.060973 2.672037 2.173812 3.432204 4.598080 17 S 4.899752 3.833501 2.692741 3.044430 4.316329 18 O 6.197011 5.019864 3.862208 4.244742 5.593101 19 O 4.923993 4.209711 2.901453 2.397565 3.513616 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410157 2.482377 0.000000 9 H 2.158737 4.307722 4.983096 0.000000 10 H 1.088712 2.485899 4.307029 2.483930 0.000000 11 C 3.814332 5.389844 4.660448 2.762871 4.693441 12 H 4.469704 5.915934 4.966177 3.490048 5.365521 13 H 4.085739 5.938080 5.570448 2.466884 4.776985 14 C 4.280455 4.672813 2.748603 4.642871 5.368882 15 H 4.822468 5.319630 3.436299 4.969248 5.894412 16 H 4.846016 4.752582 2.443383 5.553885 5.916038 17 S 5.096503 5.830700 4.177183 4.941631 6.120765 18 O 6.437922 7.113266 5.208688 6.158226 7.481828 19 O 4.644447 5.973854 4.907409 3.810600 5.559611 11 12 13 14 15 11 C 0.000000 12 H 1.106905 0.000000 13 H 1.108930 1.803821 0.000000 14 C 2.818426 2.883996 3.912065 0.000000 15 H 2.912943 2.545813 4.006881 1.108423 0.000000 16 H 3.914226 3.964044 4.999004 1.104087 1.750548 17 S 2.716999 3.072204 3.583413 1.844426 2.460000 18 O 3.608419 3.584154 4.432610 2.634637 2.762422 19 O 1.431183 2.079531 1.992488 2.724276 3.059465 16 17 18 19 16 H 0.000000 17 S 2.433752 0.000000 18 O 2.990322 1.459753 0.000000 19 O 3.689713 1.695602 2.580957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384041 0.7066249 0.5803854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248443082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.770897198622E-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=4.71D-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=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-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 0.000299925 0.000111555 0.000361660 2 6 0.000225534 0.000021308 -0.000237166 3 6 0.000049229 -0.000096523 -0.000477841 4 6 0.000034135 -0.000074158 -0.000218964 5 6 0.000106741 0.000022057 0.000299258 6 6 0.000282142 0.000144859 0.000618405 7 1 0.000028647 0.000018830 0.000054037 8 1 0.000023433 0.000003598 -0.000038938 9 1 0.000003673 0.000001286 0.000041411 10 1 0.000014847 0.000014775 0.000095762 11 6 -0.000052619 -0.000121755 -0.000377394 12 1 -0.000016308 -0.000010527 -0.000036927 13 1 -0.000004422 -0.000009669 -0.000029645 14 6 0.000029851 -0.000312211 -0.000695250 15 1 0.000020190 -0.000078952 -0.000071877 16 1 0.000014944 0.000002569 -0.000104249 17 16 -0.001286953 0.000072815 0.000164242 18 8 0.000101713 0.000542283 0.001387444 19 8 0.000125298 -0.000252139 -0.000733967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387444 RMS 0.000338747 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004600 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 = 9.68412 # 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 2.933831 -1.089179 -0.242378 2 6 0 1.667788 -1.560579 0.113040 3 6 0 0.630253 -0.652431 0.366992 4 6 0 0.874883 0.733928 0.276406 5 6 0 2.145118 1.196891 -0.081167 6 6 0 3.172467 0.285665 -0.342724 7 1 0 3.737628 -1.796067 -0.445112 8 1 0 1.488008 -2.631066 0.189924 9 1 0 2.333673 2.266645 -0.164228 10 1 0 4.159042 0.647109 -0.627853 11 6 0 -0.278361 1.670422 0.506853 12 1 0 -0.636558 1.647695 1.553931 13 1 0 -0.059247 2.719789 0.223085 14 6 0 -0.742288 -1.106255 0.689260 15 1 0 -1.017002 -0.875210 1.738186 16 1 0 -0.879369 -2.198276 0.599972 17 16 0 -1.905385 -0.271600 -0.473578 18 8 0 -3.216393 -0.379892 0.159757 19 8 0 -1.355234 1.327890 -0.371450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801174 2.421395 1.397924 7 H 1.089441 2.156670 3.409281 3.888030 3.409742 8 H 2.157476 1.088198 2.163815 3.421489 3.893396 9 H 3.409964 3.894602 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889842 3.407480 2.158012 11 C 4.300572 3.792354 2.498156 1.503362 2.538355 12 H 4.844056 4.204664 2.881703 2.179792 3.257989 13 H 4.866560 4.616959 3.444994 2.195241 2.696481 14 C 3.792372 2.519307 1.481109 2.484344 3.772950 15 H 4.424646 3.212309 2.154821 2.881901 4.195551 16 H 4.059574 2.670537 2.173218 3.432188 4.597676 17 S 4.913237 3.843586 2.698342 3.050156 4.326318 18 O 6.204035 5.025080 3.861853 4.241785 5.593754 19 O 4.924932 4.209115 2.899849 2.397067 3.514810 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 H 2.158639 4.307624 4.982785 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 C 3.814125 5.389893 4.660826 2.761983 4.693108 12 H 4.467785 5.915164 4.968107 3.486752 5.362754 13 H 4.085226 5.937651 5.570166 2.466052 4.776406 14 C 4.281091 4.672503 2.747472 4.643968 5.369554 15 H 4.819696 5.312370 3.428589 4.971665 5.891267 16 H 4.845205 4.750856 2.441295 5.553662 5.915179 17 S 5.110015 5.845375 4.185981 4.950555 6.135560 18 O 6.443057 7.122487 5.215370 6.157300 7.488130 19 O 4.646196 5.975097 4.906374 3.812117 5.562054 11 12 13 14 15 11 C 0.000000 12 H 1.106885 0.000000 13 H 1.108921 1.803837 0.000000 14 C 2.821070 2.888438 3.914394 0.000000 15 H 2.922673 2.558073 4.017069 1.108646 0.000000 16 H 3.916210 3.969947 5.000200 1.104206 1.750707 17 S 2.716597 3.066661 3.583570 1.844353 2.458754 18 O 3.599485 3.565161 4.424884 2.632332 2.752108 19 O 1.431223 2.079871 1.992595 2.725046 3.068976 16 17 18 19 16 H 0.000000 17 S 2.432550 0.000000 18 O 2.993658 1.459993 0.000000 19 O 3.688354 1.694539 2.581203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454634 0.7050898 0.5791239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902872777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.772623294838E-01 A.U. after 14 cycles NFock= 13 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=1.25D-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 0.000264707 0.000108528 0.000320079 2 6 0.000203596 0.000022283 -0.000237332 3 6 0.000042274 -0.000086849 -0.000441951 4 6 0.000029738 -0.000067140 -0.000188940 5 6 0.000093123 0.000023760 0.000307231 6 6 0.000252872 0.000137116 0.000586801 7 1 0.000025522 0.000017406 0.000046967 8 1 0.000021476 0.000004256 -0.000039113 9 1 0.000002759 0.000000838 0.000042623 10 1 0.000011847 0.000013422 0.000090716 11 6 -0.000058505 -0.000114711 -0.000362532 12 1 -0.000017839 -0.000009474 -0.000036790 13 1 -0.000004860 -0.000009270 -0.000028626 14 6 0.000024623 -0.000294810 -0.000648925 15 1 0.000018933 -0.000074586 -0.000069007 16 1 0.000014146 0.000004174 -0.000097692 17 16 -0.001200742 0.000049979 0.000173096 18 8 0.000139069 0.000534577 0.001313442 19 8 0.000137262 -0.000259498 -0.000730046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313442 RMS 0.000321127 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 = 0.015814546 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95340 # 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 2.939163 -1.087053 -0.236597 2 6 0 1.671084 -1.560441 0.108559 3 6 0 0.630860 -0.654069 0.358667 4 6 0 0.874901 0.732601 0.273089 5 6 0 2.147066 1.197662 -0.075200 6 6 0 3.177261 0.288298 -0.331576 7 1 0 3.745053 -1.792671 -0.435356 8 1 0 1.491849 -2.631325 0.181158 9 1 0 2.334981 2.267818 -0.154467 10 1 0 4.165545 0.651444 -0.608457 11 6 0 -0.279588 1.668337 0.499942 12 1 0 -0.640963 1.645673 1.545903 13 1 0 -0.060313 2.717738 0.216477 14 6 0 -0.741404 -1.111755 0.676858 15 1 0 -1.014072 -0.890960 1.728755 16 1 0 -0.876505 -2.203305 0.577930 17 16 0 -1.913242 -0.271269 -0.472825 18 8 0 -3.215866 -0.372273 0.179289 19 8 0 -1.353019 1.324295 -0.382075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 1.089431 2.156646 3.409559 3.888016 3.409599 8 H 2.157316 1.088204 2.163875 3.421268 3.893093 9 H 3.409831 3.894292 3.421222 2.161372 1.089417 10 H 2.159784 3.410115 3.890205 3.407646 2.158003 11 C 4.300585 3.792534 2.498488 1.503299 2.537907 12 H 4.843800 4.206030 2.883726 2.179816 3.256039 13 H 4.866063 4.616514 3.444854 2.195131 2.695965 14 C 3.792306 2.518805 1.481158 2.485382 3.773891 15 H 4.419177 3.206759 2.153847 2.884984 4.196354 16 H 4.058177 2.669044 2.172639 3.432186 4.597297 17 S 4.926170 3.853228 2.703769 3.055796 4.336123 18 O 6.210335 5.029814 3.861203 4.238387 5.593791 19 O 4.925301 4.208043 2.897998 2.396449 3.515793 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482007 0.000000 9 H 2.158542 4.307525 4.982481 0.000000 10 H 1.088689 2.486056 4.306822 2.483896 0.000000 11 C 3.813887 5.389907 4.661192 2.761086 4.692742 12 H 4.466120 5.914790 4.970325 3.483470 5.360250 13 H 4.084657 5.937128 5.569823 2.465250 4.775768 14 C 4.281707 4.672148 2.746312 4.645079 5.370201 15 H 4.816937 5.305255 3.421048 4.973988 5.888124 16 H 4.844410 4.749123 2.439207 5.553467 5.914337 17 S 5.123113 5.859384 4.194306 4.959407 6.149915 18 O 6.447434 7.130899 5.221676 6.155760 7.493582 19 O 4.647502 5.975672 4.904838 3.813579 5.564038 11 12 13 14 15 11 C 0.000000 12 H 1.106860 0.000000 13 H 1.108908 1.803844 0.000000 14 C 2.823737 2.892878 3.916741 0.000000 15 H 2.932482 2.570438 4.027325 1.108867 0.000000 16 H 3.918164 3.975813 5.001349 1.104319 1.750878 17 S 2.716096 3.060821 3.583664 1.844287 2.457535 18 O 3.590075 3.545401 4.416681 2.630090 2.741857 19 O 1.431284 2.080242 1.992746 2.725758 3.078611 16 17 18 19 16 H 0.000000 17 S 2.431393 0.000000 18 O 2.997366 1.460234 0.000000 19 O 3.686820 1.693491 2.581409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522160 0.7036598 0.5779673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611774712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.774258861030E-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=2.49D-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=6.29D-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 0.000234219 0.000105170 0.000284671 2 6 0.000184734 0.000022959 -0.000234814 3 6 0.000036207 -0.000078554 -0.000409503 4 6 0.000025351 -0.000061201 -0.000164329 5 6 0.000080118 0.000024285 0.000309857 6 6 0.000226406 0.000129189 0.000556262 7 1 0.000022781 0.000016179 0.000041034 8 1 0.000019825 0.000004864 -0.000038815 9 1 0.000001810 0.000000301 0.000043084 10 1 0.000009111 0.000012104 0.000085899 11 6 -0.000062676 -0.000107987 -0.000348166 12 1 -0.000018687 -0.000008416 -0.000036467 13 1 -0.000005169 -0.000008907 -0.000027766 14 6 0.000020004 -0.000278813 -0.000606219 15 1 0.000017855 -0.000070543 -0.000066419 16 1 0.000013381 0.000005709 -0.000091625 17 16 -0.001119526 0.000031782 0.000180722 18 8 0.000171515 0.000525020 0.001238988 19 8 0.000142741 -0.000263140 -0.000716393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238988 RMS 0.000304094 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 = 0.016707229 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22269 # 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 2.944198 -1.084907 -0.231154 2 6 0 1.674207 -1.560267 0.103895 3 6 0 0.631404 -0.655666 0.350504 4 6 0 0.874845 0.731309 0.270037 5 6 0 2.148886 1.198460 -0.068894 6 6 0 3.181798 0.290946 -0.320416 7 1 0 3.752056 -1.789263 -0.426314 8 1 0 1.495510 -2.631541 0.172022 9 1 0 2.336188 2.269015 -0.144136 10 1 0 4.171717 0.655780 -0.589074 11 6 0 -0.280948 1.666283 0.492944 12 1 0 -0.645786 1.643817 1.537676 13 1 0 -0.061494 2.715685 0.209688 14 6 0 -0.740558 -1.117249 0.664603 15 1 0 -1.011214 -0.906714 1.719350 16 1 0 -0.873656 -2.208234 0.556022 17 16 0 -1.920926 -0.271053 -0.471992 18 8 0 -3.214873 -0.364385 0.198815 19 8 0 -1.350641 1.320479 -0.393042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423137 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 1.089422 2.156622 3.409833 3.887998 3.409456 8 H 2.157156 1.088210 2.163935 3.421051 3.892794 9 H 3.409698 3.893988 3.421216 2.161390 1.089418 10 H 2.159838 3.410076 3.890567 3.407806 2.157993 11 C 4.300573 3.792706 2.498824 1.503237 2.537443 12 H 4.843829 4.207642 2.885864 2.179885 3.254167 13 H 4.865494 4.616018 3.444698 2.195022 2.695433 14 C 3.792209 2.518283 1.481214 2.486438 3.774839 15 H 4.413786 3.201299 2.152895 2.888052 4.197120 16 H 4.056787 2.667562 2.172075 3.432194 4.596939 17 S 4.938602 3.862473 2.709025 3.061318 4.345725 18 O 6.215961 5.034108 3.860271 4.234549 5.593216 19 O 4.925214 4.206584 2.895947 2.395743 3.516625 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481821 0.000000 9 H 2.158446 4.307427 4.982183 0.000000 10 H 1.088678 2.486129 4.306718 2.483881 0.000000 11 C 3.813622 5.389894 4.661554 2.760174 4.692345 12 H 4.464657 5.914753 4.972810 3.480162 5.357948 13 H 4.084032 5.936516 5.569426 2.464465 4.775071 14 C 4.282306 4.671754 2.745126 4.646204 5.370826 15 H 4.814186 5.298255 3.413637 4.976238 5.884979 16 H 4.843630 4.747392 2.437128 5.553295 5.913510 17 S 5.135816 5.872799 4.202224 4.968144 6.163848 18 O 6.451081 7.138568 5.227658 6.153592 7.498213 19 O 4.648464 5.975711 4.902890 3.815021 5.565671 11 12 13 14 15 11 C 0.000000 12 H 1.106832 0.000000 13 H 1.108891 1.803843 0.000000 14 C 2.826439 2.897365 3.919114 0.000000 15 H 2.942393 2.582974 4.037676 1.109086 0.000000 16 H 3.920098 3.981692 5.002453 1.104425 1.751060 17 S 2.715492 3.054746 3.583682 1.844225 2.456343 18 O 3.580229 3.525001 4.408032 2.627926 2.731713 19 O 1.431361 2.080635 1.992934 2.726413 3.088333 16 17 18 19 16 H 0.000000 17 S 2.430280 0.000000 18 O 3.001445 1.460476 0.000000 19 O 3.685112 1.692463 2.581554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586693 0.7023266 0.5769070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369542157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.775806812559E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=4.54D-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 0.000207685 0.000101417 0.000254695 2 6 0.000168459 0.000023382 -0.000229837 3 6 0.000030932 -0.000071385 -0.000379994 4 6 0.000021176 -0.000056106 -0.000144372 5 6 0.000067821 0.000023800 0.000307779 6 6 0.000202417 0.000121080 0.000526533 7 1 0.000020352 0.000015099 0.000036095 8 1 0.000018426 0.000005410 -0.000038085 9 1 0.000000860 -0.000000289 0.000042878 10 1 0.000006597 0.000010811 0.000081262 11 6 -0.000065196 -0.000101455 -0.000334025 12 1 -0.000018955 -0.000007361 -0.000035914 13 1 -0.000005346 -0.000008560 -0.000027012 14 6 0.000015877 -0.000263894 -0.000566753 15 1 0.000016928 -0.000066776 -0.000064139 16 1 0.000012646 0.000007249 -0.000085991 17 16 -0.001042915 0.000017904 0.000187137 18 8 0.000199449 0.000512874 0.001164332 19 8 0.000142787 -0.000263201 -0.000694589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164332 RMS 0.000287454 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 = 0.017709864 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 = 10.49198 # 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 2.948973 -1.082745 -0.225988 2 6 0 1.677185 -1.560061 0.099085 3 6 0 0.631890 -0.657232 0.342476 4 6 0 0.874709 0.730040 0.267191 5 6 0 2.150573 1.199272 -0.062313 6 6 0 3.186096 0.293598 -0.309243 7 1 0 3.758698 -1.785847 -0.417857 8 1 0 1.499030 -2.631715 0.162587 9 1 0 2.337276 2.270221 -0.133339 10 1 0 4.177578 0.660104 -0.569692 11 6 0 -0.282422 1.664261 0.485852 12 1 0 -0.650927 1.642143 1.529271 13 1 0 -0.062773 2.713627 0.202689 14 6 0 -0.739747 -1.122746 0.652460 15 1 0 -1.008413 -0.922511 1.709946 16 1 0 -0.870820 -2.213072 0.534185 17 16 0 -1.928445 -0.270930 -0.471080 18 8 0 -3.213422 -0.356251 0.218306 19 8 0 -1.348165 1.316473 -0.404254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 1.089413 2.156596 3.410103 3.887977 3.409313 8 H 2.156996 1.088216 2.163995 3.420836 3.892499 9 H 3.409566 3.893687 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890929 3.407962 2.157982 11 C 4.300544 3.792875 2.499171 1.503175 2.536959 12 H 4.844093 4.209471 2.888119 2.179987 3.252334 13 H 4.864856 4.615473 3.444530 2.194915 2.694883 14 C 3.792088 2.517743 1.481277 2.487513 3.775794 15 H 4.408449 3.195900 2.151963 2.891128 4.197863 16 H 4.055406 2.666095 2.171526 3.432210 4.596598 17 S 4.950588 3.871371 2.714114 3.066702 4.355108 18 O 6.220957 5.037997 3.859072 4.230276 5.592034 19 O 4.924777 4.204824 2.893741 2.394977 3.517360 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481634 0.000000 9 H 2.158351 4.307328 4.981887 0.000000 10 H 1.088667 2.486200 4.306614 2.483866 0.000000 11 C 3.813334 5.389860 4.661919 2.759239 4.691919 12 H 4.463346 5.914999 4.975541 3.476796 5.355792 13 H 4.083353 5.935822 5.568978 2.463687 4.774317 14 C 4.282890 4.671326 2.743918 4.647341 5.371433 15 H 4.811440 5.291337 3.406313 4.978440 5.881830 16 H 4.842864 4.745665 2.435064 5.553141 5.912699 17 S 5.148147 5.885694 4.209801 4.976734 6.177383 18 O 6.454026 7.145552 5.233359 6.150793 7.502053 19 O 4.649175 5.975335 4.900614 3.816478 5.567048 11 12 13 14 15 11 C 0.000000 12 H 1.106801 0.000000 13 H 1.108871 1.803836 0.000000 14 C 2.829190 2.901948 3.921524 0.000000 15 H 2.952433 2.595745 4.048155 1.109303 0.000000 16 H 3.922022 3.987635 5.003518 1.104526 1.751255 17 S 2.714788 3.048493 3.583612 1.844163 2.455177 18 O 3.569988 3.504082 4.398976 2.625847 2.721710 19 O 1.431451 2.081039 1.993151 2.727015 3.098116 16 17 18 19 16 H 0.000000 17 S 2.429207 0.000000 18 O 3.005886 1.460719 0.000000 19 O 3.683234 1.691460 2.581622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648302 0.7010823 0.5759343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170604510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.777268969993E-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 0.000184424 0.000097233 0.000229405 2 6 0.000154337 0.000023595 -0.000222666 3 6 0.000026354 -0.000065123 -0.000352938 4 6 0.000017368 -0.000051657 -0.000128333 5 6 0.000056292 0.000022477 0.000301621 6 6 0.000180610 0.000112829 0.000497389 7 1 0.000018173 0.000014124 0.000032008 8 1 0.000017227 0.000005889 -0.000036974 9 1 -0.000000066 -0.000000904 0.000042091 10 1 0.000004270 0.000009537 0.000076760 11 6 -0.000066182 -0.000095028 -0.000319874 12 1 -0.000018741 -0.000006323 -0.000035113 13 1 -0.000005399 -0.000008215 -0.000026309 14 6 0.000012148 -0.000249767 -0.000530081 15 1 0.000016130 -0.000063238 -0.000062170 16 1 0.000011934 0.000008849 -0.000080721 17 16 -0.000970463 0.000007872 0.000192387 18 8 0.000223184 0.000497767 0.001089645 19 8 0.000138401 -0.000259916 -0.000666129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089645 RMS 0.000271065 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 = 0.018852460 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76128 # 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 2.953526 -1.080574 -0.221037 2 6 0 1.680043 -1.559828 0.094162 3 6 0 0.632323 -0.658774 0.334552 4 6 0 0.874492 0.728787 0.264498 5 6 0 2.152122 1.200085 -0.055514 6 6 0 3.190174 0.296244 -0.298053 7 1 0 3.765037 -1.782425 -0.409862 8 1 0 1.502444 -2.631851 0.152919 9 1 0 2.338228 2.271420 -0.122170 10 1 0 4.183150 0.664408 -0.550298 11 6 0 -0.283991 1.662274 0.478661 12 1 0 -0.656296 1.640665 1.520710 13 1 0 -0.064128 2.711562 0.195454 14 6 0 -0.738967 -1.128260 0.640391 15 1 0 -1.005652 -0.938390 1.700514 16 1 0 -0.867996 -2.217823 0.512352 17 16 0 -1.935809 -0.270878 -0.470091 18 8 0 -3.211526 -0.347896 0.237744 19 8 0 -1.345647 1.312311 -0.415627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432217 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 1.089404 2.156569 3.410373 3.887955 3.409168 8 H 2.156837 1.088222 2.164055 3.420622 3.892205 9 H 3.409432 3.893387 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891291 3.408116 2.157971 11 C 4.300501 3.793048 2.499533 1.503113 2.536455 12 H 4.844547 4.211493 2.890489 2.180115 3.250508 13 H 4.864153 4.614885 3.444351 2.194806 2.694311 14 C 3.791943 2.517186 1.481347 2.488608 3.776754 15 H 4.403142 3.190534 2.151046 2.894230 4.198601 16 H 4.054037 2.664646 2.170991 3.432230 4.596267 17 S 4.962180 3.879969 2.719047 3.071929 4.364263 18 O 6.225364 5.041511 3.857615 4.225578 5.590256 19 O 4.924088 4.202840 2.891420 2.394178 3.518048 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409626 2.481446 0.000000 9 H 2.158255 4.307227 4.981593 0.000000 10 H 1.088656 2.486269 4.306509 2.483852 0.000000 11 C 3.813023 5.389810 4.662292 2.758276 4.691465 12 H 4.462140 5.915474 4.978494 3.473338 5.353727 13 H 4.082621 5.935051 5.568484 2.462910 4.773506 14 C 4.283461 4.670869 2.742688 4.648489 5.372023 15 H 4.808696 5.284464 3.399030 4.980622 5.878672 16 H 4.842110 4.743948 2.433022 5.552997 5.911899 17 S 5.160129 5.898139 4.217098 4.985150 6.190546 18 O 6.456296 7.151901 5.238812 6.147367 7.505132 19 O 4.649719 5.974656 4.898089 3.817976 5.568259 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 H 1.108850 1.803824 0.000000 14 C 2.832003 2.906672 3.923978 0.000000 15 H 2.962630 2.608814 4.058796 1.109518 0.000000 16 H 3.923946 3.993686 5.004544 1.104622 1.751464 17 S 2.713985 3.042111 3.583446 1.844101 2.454036 18 O 3.559395 3.482755 4.389554 2.623860 2.711874 19 O 1.431551 2.081446 1.993392 2.727567 3.107942 16 17 18 19 16 H 0.000000 17 S 2.428171 0.000000 18 O 3.010676 1.460964 0.000000 19 O 3.681187 1.690487 2.581605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707045 0.6999190 0.5750411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009607500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000159 -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) = -0.778646377468E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=6.80D-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 0.000163857 0.000092621 0.000208056 2 6 0.000141978 0.000023629 -0.000213583 3 6 0.000022389 -0.000059586 -0.000327892 4 6 0.000014040 -0.000047685 -0.000115514 5 6 0.000045562 0.000020492 0.000291996 6 6 0.000160717 0.000104473 0.000468642 7 1 0.000016194 0.000013217 0.000028639 8 1 0.000016187 0.000006295 -0.000035530 9 1 -0.000000951 -0.000001519 0.000040802 10 1 0.000002104 0.000008282 0.000072357 11 6 -0.000065799 -0.000088656 -0.000305512 12 1 -0.000018137 -0.000005314 -0.000034063 13 1 -0.000005337 -0.000007864 -0.000025610 14 6 0.000008728 -0.000236193 -0.000495746 15 1 0.000015440 -0.000059877 -0.000060505 16 1 0.000011243 0.000010549 -0.000075742 17 16 -0.000901735 0.000001139 0.000196542 18 8 0.000242988 0.000479590 0.001015059 19 8 0.000130532 -0.000253593 -0.000632397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015059 RMS 0.000254836 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 = 0.020169620 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 = 11.03058 # 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 2.957887 -1.078398 -0.216243 2 6 0 1.682802 -1.559573 0.089158 3 6 0 0.632707 -0.660299 0.326706 4 6 0 0.874192 0.727540 0.261908 5 6 0 2.153533 1.200889 -0.048547 6 6 0 3.194048 0.298876 -0.286841 7 1 0 3.771123 -1.779003 -0.402210 8 1 0 1.505781 -2.631952 0.143081 9 1 0 2.339033 2.272599 -0.110718 10 1 0 4.188452 0.668680 -0.530880 11 6 0 -0.285636 1.660325 0.471368 12 1 0 -0.661811 1.639394 1.512009 13 1 0 -0.065540 2.709488 0.187966 14 6 0 -0.738214 -1.133798 0.628358 15 1 0 -1.002919 -0.954394 1.691020 16 1 0 -0.865181 -2.222491 0.490452 17 16 0 -1.943030 -0.270879 -0.469026 18 8 0 -3.209193 -0.339352 0.257114 19 8 0 -1.343137 1.308024 -0.427087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803021 2.422108 1.397527 7 H 1.089396 2.156542 3.410641 3.887932 3.409022 8 H 2.156677 1.088228 2.164114 3.420411 3.891911 9 H 3.409296 3.893088 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891653 3.408268 2.157959 11 C 4.300448 3.793228 2.499916 1.503051 2.535929 12 H 4.845148 4.213680 2.892975 2.180260 3.248658 13 H 4.863392 4.614255 3.444164 2.194694 2.693714 14 C 3.791778 2.516612 1.481425 2.489723 3.777719 15 H 4.397842 3.185169 2.150143 2.897380 4.199348 16 H 4.052680 2.663216 2.170467 3.432250 4.595942 17 S 4.973427 3.888311 2.723832 3.076987 4.373183 18 O 6.229215 5.044676 3.855910 4.220463 5.587897 19 O 4.923237 4.200705 2.889024 2.393371 3.518731 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481257 0.000000 9 H 2.158159 4.307125 4.981299 0.000000 10 H 1.088646 2.486337 4.306404 2.483836 0.000000 11 C 3.812692 5.389750 4.662681 2.757280 4.690983 12 H 4.460997 5.916128 4.981647 3.469763 5.351703 13 H 4.081838 5.934209 5.567948 2.462124 4.772639 14 C 4.284020 4.670383 2.741436 4.649648 5.372597 15 H 4.805949 5.277600 3.391739 4.982809 5.875503 16 H 4.841365 4.742240 2.431006 5.552858 5.911108 17 S 5.171787 5.910198 4.224173 4.993368 6.203359 18 O 6.457918 7.157660 5.244044 6.143321 7.507476 19 O 4.650171 5.973776 4.895389 3.819538 5.569381 11 12 13 14 15 11 C 0.000000 12 H 1.106742 0.000000 13 H 1.108829 1.803810 0.000000 14 C 2.834889 2.911575 3.926485 0.000000 15 H 2.973012 2.622238 4.069629 1.109733 0.000000 16 H 3.925876 3.999887 5.005531 1.104713 1.751687 17 S 2.713087 3.035648 3.583182 1.844034 2.452917 18 O 3.548492 3.461119 4.379812 2.621965 2.702223 19 O 1.431658 2.081851 1.993651 2.728074 3.117797 16 17 18 19 16 H 0.000000 17 S 2.427168 0.000000 18 O 3.015800 1.461210 0.000000 19 O 3.678975 1.689546 2.581500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762964 0.6988300 0.5742195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881552617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.779939577142E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=6.96D-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 0.000145457 0.000087581 0.000189974 2 6 0.000131080 0.000023505 -0.000202877 3 6 0.000018946 -0.000054591 -0.000304444 4 6 0.000011233 -0.000044066 -0.000105263 5 6 0.000035681 0.000018006 0.000279463 6 6 0.000142501 0.000096091 0.000440124 7 1 0.000014374 0.000012354 0.000025851 8 1 0.000015268 0.000006630 -0.000033808 9 1 -0.000001777 -0.000002115 0.000039104 10 1 0.000000073 0.000007044 0.000068017 11 6 -0.000064213 -0.000082314 -0.000290780 12 1 -0.000017228 -0.000004347 -0.000032776 13 1 -0.000005177 -0.000007506 -0.000024874 14 6 0.000005567 -0.000222978 -0.000463295 15 1 0.000014840 -0.000056646 -0.000059128 16 1 0.000010568 0.000012377 -0.000070982 17 16 -0.000836291 -0.000002856 0.000199632 18 8 0.000259048 0.000458419 0.000940720 19 8 0.000120051 -0.000244588 -0.000594659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940720 RMS 0.000238712 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 = 0.021697841 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 = 11.29988 # 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 2.962084 -1.076225 -0.211555 2 6 0 1.685482 -1.559300 0.084101 3 6 0 0.633046 -0.661813 0.318914 4 6 0 0.873809 0.726294 0.259378 5 6 0 2.154804 1.201674 -0.041460 6 6 0 3.197730 0.301486 -0.275602 7 1 0 3.776998 -1.775583 -0.394795 8 1 0 1.509067 -2.632020 0.133129 9 1 0 2.339683 2.273748 -0.099061 10 1 0 4.193499 0.672912 -0.511426 11 6 0 -0.287342 1.658417 0.463968 12 1 0 -0.667401 1.638338 1.503185 13 1 0 -0.066991 2.707406 0.180208 14 6 0 -0.737485 -1.139369 0.616321 15 1 0 -1.000202 -0.970560 1.681433 16 1 0 -0.862376 -2.227078 0.468416 17 16 0 -1.950120 -0.270913 -0.467883 18 8 0 -3.206430 -0.330649 0.276409 19 8 0 -1.340678 1.303642 -0.438574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798525 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397446 7 H 1.089388 2.156515 3.410908 3.887910 3.408874 8 H 2.156516 1.088234 2.164173 3.420200 3.891615 9 H 3.409158 3.892786 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892015 3.408421 2.157947 11 C 4.300391 3.793420 2.500324 1.502991 2.535380 12 H 4.845858 4.216011 2.895575 2.180415 3.246759 13 H 4.862575 4.613587 3.443970 2.194579 2.693091 14 C 3.791593 2.516023 1.481509 2.490859 3.778690 15 H 4.392525 3.179777 2.149252 2.900599 4.200122 16 H 4.051335 2.661805 2.169953 3.432265 4.595617 17 S 4.984373 3.896438 2.728479 3.081867 4.381866 18 O 6.232540 5.047511 3.853966 4.214946 5.584970 19 O 4.922302 4.198484 2.886587 2.392575 3.519444 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 H 2.158061 4.307020 4.981003 0.000000 10 H 1.088635 2.486405 4.306298 2.483819 0.000000 11 C 3.812342 5.389684 4.663088 2.756247 4.690475 12 H 4.459876 5.916914 4.984980 3.466049 5.349679 13 H 4.081007 5.933302 5.567374 2.461327 4.771719 14 C 4.284567 4.669870 2.740160 4.650818 5.373154 15 H 4.803199 5.270714 3.384394 4.985030 5.872322 16 H 4.840627 4.740546 2.429020 5.552716 5.910323 17 S 5.183143 5.921930 4.231078 5.001373 6.215847 18 O 6.458915 7.162864 5.249072 6.138667 7.509113 19 O 4.650594 5.972784 4.892578 3.821182 5.570479 11 12 13 14 15 11 C 0.000000 12 H 1.106716 0.000000 13 H 1.108807 1.803793 0.000000 14 C 2.837859 2.916693 3.929051 0.000000 15 H 2.983607 2.636072 4.080686 1.109946 0.000000 16 H 3.927818 4.006270 5.006480 1.104801 1.751925 17 S 2.712100 3.029144 3.582817 1.843962 2.451818 18 O 3.537320 3.439267 4.369795 2.620164 2.692772 19 O 1.431768 2.082246 1.993921 2.728543 3.127674 16 17 18 19 16 H 0.000000 17 S 2.426196 0.000000 18 O 3.021241 1.461457 0.000000 19 O 3.676600 1.688639 2.581306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816082 0.6978091 0.5734627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781867034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.781148832056E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-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 0.000128829 0.000082169 0.000174486 2 6 0.000121318 0.000023255 -0.000190844 3 6 0.000015958 -0.000050031 -0.000282240 4 6 0.000009010 -0.000040676 -0.000096997 5 6 0.000026620 0.000015172 0.000264592 6 6 0.000125764 0.000087723 0.000411706 7 1 0.000012680 0.000011515 0.000023543 8 1 0.000014442 0.000006892 -0.000031850 9 1 -0.000002531 -0.000002677 0.000037061 10 1 -0.000001831 0.000005830 0.000063720 11 6 -0.000061622 -0.000076001 -0.000275564 12 1 -0.000016093 -0.000003433 -0.000031277 13 1 -0.000004935 -0.000007139 -0.000024070 14 6 0.000002623 -0.000209974 -0.000432285 15 1 0.000014310 -0.000053499 -0.000058019 16 1 0.000009910 0.000014350 -0.000066371 17 16 -0.000773731 -0.000004645 0.000201654 18 8 0.000271517 0.000434463 0.000866787 19 8 0.000107761 -0.000233293 -0.000554030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866787 RMS 0.000222673 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 = 0.023483500 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 = 11.56918 # 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 2.966140 -1.074058 -0.206922 2 6 0 1.688099 -1.559013 0.079019 3 6 0 0.633345 -0.663318 0.311152 4 6 0 0.873342 0.725045 0.256868 5 6 0 2.155937 1.202433 -0.034294 6 6 0 3.201235 0.304066 -0.264332 7 1 0 3.782699 -1.772173 -0.387519 8 1 0 1.512323 -2.632058 0.123116 9 1 0 2.340172 2.274858 -0.087269 10 1 0 4.198307 0.677096 -0.491927 11 6 0 -0.289094 1.656552 0.456459 12 1 0 -0.673005 1.637504 1.494255 13 1 0 -0.068463 2.705318 0.172170 14 6 0 -0.736779 -1.144979 0.604244 15 1 0 -0.997492 -0.986928 1.671718 16 1 0 -0.859579 -2.231581 0.446177 17 16 0 -1.957088 -0.270962 -0.466665 18 8 0 -3.203246 -0.321820 0.295624 19 8 0 -1.338307 1.299195 -0.450034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 1.089380 2.156488 3.411177 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419989 3.891316 9 H 3.409016 3.892482 3.421239 2.161467 1.089424 10 H 2.160094 3.409883 3.892377 3.408575 2.157935 11 C 4.300332 3.793628 2.500761 1.502931 2.534805 12 H 4.846643 4.218463 2.898287 2.180573 3.244790 13 H 4.861708 4.612884 3.443771 2.194459 2.692441 14 C 3.791389 2.515416 1.481600 2.492017 3.779666 15 H 4.387169 3.174330 2.148370 2.903907 4.200940 16 H 4.050003 2.660417 2.169447 3.432272 4.595285 17 S 4.995058 3.904387 2.732999 3.086562 4.390309 18 O 6.235361 5.050031 3.851790 4.209038 5.581490 19 O 4.921351 4.196234 2.884142 2.391809 3.520219 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480878 0.000000 9 H 2.157963 4.306913 4.980705 0.000000 10 H 1.088625 2.486473 4.306191 2.483799 0.000000 11 C 3.811975 5.389615 4.663518 2.755174 4.689940 12 H 4.458747 5.917792 4.988471 3.462177 5.347615 13 H 4.080131 5.932337 5.566765 2.460513 4.770748 14 C 4.285103 4.669330 2.738859 4.652000 5.373697 15 H 4.800444 5.263771 3.376950 4.987312 5.869128 16 H 4.839891 4.738866 2.427071 5.552564 5.909539 17 S 5.194217 5.933384 4.237857 5.009151 6.228029 18 O 6.459308 7.167540 5.253908 6.133419 7.510063 19 O 4.651043 5.971759 4.889718 3.822921 5.571611 11 12 13 14 15 11 C 0.000000 12 H 1.106694 0.000000 13 H 1.108787 1.803775 0.000000 14 C 2.840922 2.922053 3.931681 0.000000 15 H 2.994440 2.650364 4.091995 1.110158 0.000000 16 H 3.929776 4.012866 5.007386 1.104885 1.752179 17 S 2.711028 3.022635 3.582354 1.843884 2.450738 18 O 3.525919 3.417277 4.359549 2.618453 2.683534 19 O 1.431880 2.082628 1.994198 2.728979 3.137570 16 17 18 19 16 H 0.000000 17 S 2.425249 0.000000 18 O 3.026983 1.461704 0.000000 19 O 3.674065 1.687768 2.581025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866402 0.6968508 0.5727645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706438830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.782274297824E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=7.23D-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 0.000113624 0.000076426 0.000161015 2 6 0.000112463 0.000022898 -0.000177753 3 6 0.000013355 -0.000045799 -0.000260977 4 6 0.000007372 -0.000037433 -0.000090182 5 6 0.000018403 0.000012123 0.000247874 6 6 0.000110336 0.000079445 0.000383315 7 1 0.000011079 0.000010691 0.000021603 8 1 0.000013679 0.000007085 -0.000029713 9 1 -0.000003208 -0.000003194 0.000034750 10 1 -0.000003621 0.000004643 0.000059440 11 6 -0.000058213 -0.000069730 -0.000259800 12 1 -0.000014797 -0.000002583 -0.000029596 13 1 -0.000004629 -0.000006766 -0.000023173 14 6 -0.000000156 -0.000197061 -0.000402355 15 1 0.000013837 -0.000050396 -0.000057155 16 1 0.000009266 0.000016480 -0.000061848 17 16 -0.000713741 -0.000004753 0.000202680 18 8 0.000280583 0.000408038 0.000793384 19 8 0.000094367 -0.000220114 -0.000511507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793384 RMS 0.000206726 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 = 0.025590828 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 = 11.83849 # 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 2.970074 -1.071905 -0.202303 2 6 0 1.690666 -1.558715 0.073937 3 6 0 0.633606 -0.664819 0.303402 4 6 0 0.872794 0.723788 0.254346 5 6 0 2.156932 1.203159 -0.027086 6 6 0 3.204571 0.306609 -0.253030 7 1 0 3.788253 -1.768778 -0.380297 8 1 0 1.515566 -2.632069 0.113089 9 1 0 2.340496 2.275921 -0.075405 10 1 0 4.202886 0.681222 -0.472376 11 6 0 -0.290878 1.654735 0.448840 12 1 0 -0.678570 1.636898 1.485232 13 1 0 -0.069938 2.703224 0.163846 14 6 0 -0.736092 -1.150631 0.592095 15 1 0 -0.994782 -1.003533 1.661844 16 1 0 -0.856789 -2.235996 0.423672 17 16 0 -1.963946 -0.271013 -0.465371 18 8 0 -3.199645 -0.312898 0.314756 19 8 0 -1.336055 1.294709 -0.461426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 1.089372 2.156461 3.411447 3.887873 3.408574 8 H 2.156195 1.088247 2.164289 3.419779 3.891012 9 H 3.408872 3.892173 3.421245 2.161481 1.089425 10 H 2.160143 3.409842 3.892739 3.408731 2.157923 11 C 4.300274 3.793854 2.501230 1.502871 2.534206 12 H 4.847472 4.221016 2.901108 2.180729 3.242731 13 H 4.860796 4.612151 3.443568 2.194334 2.691765 14 C 3.791165 2.514792 1.481699 2.493199 3.780649 15 H 4.381757 3.168802 2.147495 2.907323 4.201818 16 H 4.048682 2.659051 2.168949 3.432266 4.594941 17 S 5.005515 3.912189 2.737402 3.091070 4.398512 18 O 6.237698 5.052247 3.849388 4.202753 5.577473 19 O 4.920442 4.194006 2.881714 2.391086 3.521078 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409194 2.480687 0.000000 9 H 2.157862 4.306803 4.980402 0.000000 10 H 1.088614 2.486543 4.306083 2.483777 0.000000 11 C 3.811592 5.389547 4.663974 2.754058 4.689380 12 H 4.457579 5.918727 4.992102 3.458135 5.345480 13 H 4.079211 5.931318 5.566125 2.459679 4.769728 14 C 4.285629 4.668764 2.737530 4.653194 5.374225 15 H 4.797684 5.256744 3.369364 4.989682 5.865922 16 H 4.839154 4.737201 2.425160 5.552396 5.908754 17 S 5.205027 5.944605 4.244550 5.016688 6.239921 18 O 6.459114 7.171709 5.258559 6.127591 7.510348 19 O 4.651565 5.970768 4.886859 3.824763 5.572823 11 12 13 14 15 11 C 0.000000 12 H 1.106676 0.000000 13 H 1.108768 1.803758 0.000000 14 C 2.844084 2.927682 3.934382 0.000000 15 H 3.005535 2.665156 4.103581 1.110370 0.000000 16 H 3.931752 4.019699 5.008247 1.104966 1.752448 17 S 2.709878 3.016151 3.581796 1.843797 2.449675 18 O 3.514325 3.395223 4.349118 2.616831 2.674518 19 O 1.431991 2.082992 1.994475 2.729387 3.147484 16 17 18 19 16 H 0.000000 17 S 2.424325 0.000000 18 O 3.033009 1.461953 0.000000 19 O 3.671372 1.686934 2.580664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913909 0.6959508 0.5721195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651646260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783316150538E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=5.51D-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 0.000099586 0.000070436 0.000149044 2 6 0.000104273 0.000022466 -0.000163877 3 6 0.000011077 -0.000041846 -0.000240390 4 6 0.000006311 -0.000034256 -0.000084385 5 6 0.000011016 0.000008980 0.000229808 6 6 0.000096084 0.000071301 0.000354891 7 1 0.000009550 0.000009874 0.000019939 8 1 0.000012959 0.000007213 -0.000027442 9 1 -0.000003800 -0.000003658 0.000032233 10 1 -0.000005305 0.000003490 0.000055160 11 6 -0.000054175 -0.000063530 -0.000243466 12 1 -0.000013397 -0.000001807 -0.000027768 13 1 -0.000004274 -0.000006389 -0.000022169 14 6 -0.000002791 -0.000184143 -0.000373175 15 1 0.000013412 -0.000047308 -0.000056512 16 1 0.000008632 0.000018772 -0.000057353 17 16 -0.000656001 -0.000003675 0.000202706 18 8 0.000286355 0.000379530 0.000720689 19 8 0.000080487 -0.000205447 -0.000467930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720689 RMS 0.000190893 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 = 0.028100400 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 = 12.10779 # 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 2.973901 -1.069771 -0.197658 2 6 0 1.693194 -1.558410 0.068879 3 6 0 0.633832 -0.666315 0.295649 4 6 0 0.872167 0.722522 0.251784 5 6 0 2.157791 1.203847 -0.019869 6 6 0 3.207748 0.309108 -0.241693 7 1 0 3.793685 -1.765404 -0.373052 8 1 0 1.518809 -2.632055 0.103095 9 1 0 2.340653 2.276931 -0.063525 10 1 0 4.207245 0.685283 -0.452772 11 6 0 -0.292683 1.652968 0.441112 12 1 0 -0.684051 1.636524 1.476130 13 1 0 -0.071404 2.701127 0.155234 14 6 0 -0.735424 -1.156330 0.579841 15 1 0 -0.992066 -1.020406 1.651777 16 1 0 -0.854005 -2.240314 0.400842 17 16 0 -1.970700 -0.271050 -0.464001 18 8 0 -3.195633 -0.303915 0.333804 19 8 0 -1.333948 1.290210 -0.472714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403391 0.000000 4 C 2.798499 2.431088 1.409822 0.000000 5 C 2.422185 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 1.089364 2.156435 3.411719 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419568 3.890703 9 H 3.408725 3.891859 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893101 3.408891 2.157911 11 C 4.300221 3.794102 2.501733 1.502814 2.533581 12 H 4.848320 4.223654 2.904035 2.180880 3.240569 13 H 4.859844 4.611390 3.443362 2.194202 2.691062 14 C 3.790921 2.514147 1.481804 2.494405 3.781637 15 H 4.376270 3.163169 2.146628 2.910867 4.202773 16 H 4.047374 2.657709 2.168455 3.432242 4.594579 17 S 5.015772 3.919870 2.741695 3.095388 4.406474 18 O 6.239562 5.054164 3.846764 4.196105 5.572932 19 O 4.919626 4.191843 2.879328 2.390420 3.522040 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480496 0.000000 9 H 2.157759 4.306690 4.980094 0.000000 10 H 1.088604 2.486614 4.305974 2.483752 0.000000 11 C 3.811193 5.389483 4.664460 2.752897 4.688795 12 H 4.456349 5.919688 4.995857 3.453910 5.343249 13 H 4.078252 5.930252 5.565459 2.458824 4.768662 14 C 4.286144 4.668169 2.736168 4.654401 5.374738 15 H 4.794922 5.249607 3.361596 4.992165 5.862708 16 H 4.838413 4.735554 2.423295 5.552205 5.907963 17 S 5.215585 5.955628 4.251191 5.023978 6.251537 18 O 6.458349 7.175385 5.263024 6.121201 7.509981 19 O 4.652196 5.969868 4.884050 3.826715 5.574151 11 12 13 14 15 11 C 0.000000 12 H 1.106663 0.000000 13 H 1.108750 1.803742 0.000000 14 C 2.847354 2.933600 3.937155 0.000000 15 H 3.016916 2.680485 4.115467 1.110580 0.000000 16 H 3.933746 4.026786 5.009055 1.105045 1.752734 17 S 2.708656 3.009719 3.581147 1.843701 2.448627 18 O 3.502575 3.373167 4.338545 2.615296 2.665730 19 O 1.432098 2.083337 1.994749 2.729773 3.157418 16 17 18 19 16 H 0.000000 17 S 2.423421 0.000000 18 O 3.039302 1.462201 0.000000 19 O 3.668521 1.686138 2.580228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958569 0.6951054 0.5715232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614344068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.784274676133E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-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 0.000086467 0.000064240 0.000138108 2 6 0.000096630 0.000021961 -0.000149486 3 6 0.000009085 -0.000038072 -0.000220308 4 6 0.000005786 -0.000031126 -0.000079209 5 6 0.000004477 0.000005828 0.000210801 6 6 0.000082880 0.000063400 0.000326434 7 1 0.000008078 0.000009062 0.000018474 8 1 0.000012265 0.000007278 -0.000025072 9 1 -0.000004301 -0.000004064 0.000029565 10 1 -0.000006878 0.000002377 0.000050885 11 6 -0.000049648 -0.000057423 -0.000226546 12 1 -0.000011951 -0.000001110 -0.000025824 13 1 -0.000003893 -0.000006013 -0.000021050 14 6 -0.000005344 -0.000171213 -0.000344453 15 1 0.000013023 -0.000044191 -0.000056065 16 1 0.000008017 0.000021222 -0.000052842 17 16 -0.000600327 -0.000001787 0.000201823 18 8 0.000289011 0.000349361 0.000648820 19 8 0.000066622 -0.000189732 -0.000424055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648820 RMS 0.000175214 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 = 0.031116591 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 = 12.37709 # 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 2.977632 -1.067660 -0.192956 2 6 0 1.695691 -1.558100 0.063866 3 6 0 0.634027 -0.667809 0.287881 4 6 0 0.871462 0.721246 0.249158 5 6 0 2.158516 1.204493 -0.012670 6 6 0 3.210770 0.311558 -0.230323 7 1 0 3.799011 -1.762058 -0.365720 8 1 0 1.522061 -2.632020 0.093172 9 1 0 2.340642 2.277883 -0.051680 10 1 0 4.211391 0.689271 -0.433115 11 6 0 -0.294496 1.651257 0.433276 12 1 0 -0.689413 1.636384 1.466962 13 1 0 -0.072845 2.699030 0.146334 14 6 0 -0.734772 -1.162076 0.567454 15 1 0 -0.989343 -1.037577 1.641487 16 1 0 -0.851226 -2.244528 0.377634 17 16 0 -1.977359 -0.271061 -0.462554 18 8 0 -3.191214 -0.294903 0.352766 19 8 0 -1.332006 1.285719 -0.483870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802139 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 1.089357 2.156408 3.411993 3.887854 3.408268 8 H 2.155870 1.088261 2.164404 3.419357 3.890387 9 H 3.408574 3.891539 3.421248 2.161507 1.089431 10 H 2.160243 3.409753 3.893461 3.409054 2.157898 11 C 4.300175 3.794375 2.502271 1.502757 2.532930 12 H 4.849165 4.226361 2.907066 2.181022 3.238293 13 H 4.858856 4.610605 3.443154 2.194065 2.690334 14 C 3.790657 2.513481 1.481915 2.495636 3.782632 15 H 4.370695 3.157411 2.145765 2.914556 4.203823 16 H 4.046077 2.656392 2.167965 3.432196 4.594195 17 S 5.025852 3.927453 2.745887 3.099514 4.414195 18 O 6.240963 5.055785 3.843922 4.189108 5.567884 19 O 4.918944 4.189782 2.877005 2.389819 3.523119 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480305 0.000000 9 H 2.157654 4.306574 4.979780 0.000000 10 H 1.088593 2.486688 4.305863 2.483724 0.000000 11 C 3.810781 5.389426 4.664978 2.751690 4.688185 12 H 4.455039 5.920648 4.999719 3.449497 5.340899 13 H 4.077257 5.929146 5.564769 2.457945 4.767554 14 C 4.286648 4.667545 2.734772 4.655622 5.375236 15 H 4.792160 5.242336 3.353607 4.994787 5.859490 16 H 4.837665 4.733926 2.421479 5.551984 5.907164 17 S 5.225903 5.966481 4.257805 5.031011 6.262886 18 O 6.457026 7.178579 5.267302 6.114265 7.508979 19 O 4.652966 5.969107 4.881328 3.828776 5.575624 11 12 13 14 15 11 C 0.000000 12 H 1.106656 0.000000 13 H 1.108735 1.803727 0.000000 14 C 2.850735 2.939821 3.940004 0.000000 15 H 3.028600 2.696384 4.127673 1.110790 0.000000 16 H 3.935757 4.034141 5.009804 1.105122 1.753035 17 S 2.707369 3.003362 3.580413 1.843596 2.447593 18 O 3.490701 3.351165 4.327872 2.613844 2.657179 19 O 1.432201 2.083660 1.995017 2.730141 3.167376 16 17 18 19 16 H 0.000000 17 S 2.422532 0.000000 18 O 3.045849 1.462450 0.000000 19 O 3.665513 1.685378 2.579725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000340 0.6943115 0.5709716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591843931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 -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) = -0.785150331278E-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=9.35D-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=9.21D-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 0.000074121 0.000057930 0.000127821 2 6 0.000089369 0.000021411 -0.000134797 3 6 0.000007336 -0.000034478 -0.000200557 4 6 0.000005755 -0.000027991 -0.000074332 5 6 -0.000001236 0.000002757 0.000191220 6 6 0.000070657 0.000055764 0.000297973 7 1 0.000006644 0.000008261 0.000017128 8 1 0.000011582 0.000007293 -0.000022652 9 1 -0.000004710 -0.000004409 0.000026820 10 1 -0.000008346 0.000001313 0.000046611 11 6 -0.000044805 -0.000051455 -0.000209120 12 1 -0.000010490 -0.000000501 -0.000023801 13 1 -0.000003496 -0.000005643 -0.000019810 14 6 -0.000007786 -0.000158231 -0.000315965 15 1 0.000012666 -0.000041025 -0.000055800 16 1 0.000007413 0.000023834 -0.000048261 17 16 -0.000546563 0.000000462 0.000199992 18 8 0.000288679 0.000317990 0.000577980 19 8 0.000053212 -0.000173281 -0.000380450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577980 RMS 0.000159735 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 = 0.034782667 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 = 12.64640 # 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 2.981275 -1.065580 -0.188169 2 6 0 1.698163 -1.557788 0.058919 3 6 0 0.634192 -0.669299 0.280089 4 6 0 0.870683 0.719958 0.246452 5 6 0 2.159109 1.205092 -0.005515 6 6 0 3.213644 0.313954 -0.218922 7 1 0 3.804242 -1.758748 -0.358245 8 1 0 1.525330 -2.631966 0.083361 9 1 0 2.340464 2.278774 -0.039912 10 1 0 4.215329 0.693181 -0.413411 11 6 0 -0.296310 1.649605 0.425335 12 1 0 -0.694625 1.636482 1.457739 13 1 0 -0.074250 2.696936 0.137149 14 6 0 -0.734137 -1.167868 0.554911 15 1 0 -0.986610 -1.055071 1.630946 16 1 0 -0.848452 -2.248623 0.354002 17 16 0 -1.983927 -0.271037 -0.461031 18 8 0 -3.186391 -0.285892 0.371642 19 8 0 -1.330246 1.281259 -0.494871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801808 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 1.089349 2.156382 3.412270 3.887854 3.408112 8 H 2.155707 1.088268 2.164461 3.419146 3.890063 9 H 3.408420 3.891212 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893821 3.409221 2.157886 11 C 4.300137 3.794674 2.502847 1.502703 2.532253 12 H 4.849989 4.229124 2.910196 2.181151 3.235894 13 H 4.857838 4.609799 3.442944 2.193921 2.689580 14 C 3.790372 2.512793 1.482033 2.496894 3.783635 15 H 4.365021 3.151507 2.144908 2.918405 4.204984 16 H 4.044794 2.655104 2.167478 3.432123 4.593781 17 S 5.035771 3.934954 2.749985 3.103450 4.421674 18 O 6.241907 5.057112 3.840863 4.181776 5.562342 19 O 4.918428 4.187855 2.874761 2.389290 3.524325 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408845 2.480114 0.000000 9 H 2.157546 4.306456 4.979459 0.000000 10 H 1.088582 2.486763 4.305750 2.483691 0.000000 11 C 3.810355 5.389378 4.665530 2.750435 4.687550 12 H 4.453632 5.921587 5.003675 3.444890 5.338414 13 H 4.076228 5.928004 5.564059 2.457042 4.766407 14 C 4.287142 4.666892 2.733338 4.656859 5.375720 15 H 4.789402 5.234913 3.345365 4.997571 5.856274 16 H 4.836907 4.732318 2.419719 5.551728 5.906354 17 S 5.235988 5.977186 4.264415 5.037781 6.273974 18 O 6.455155 7.181294 5.271384 6.106801 7.507353 19 O 4.653897 5.968523 4.878729 3.830945 5.577263 11 12 13 14 15 11 C 0.000000 12 H 1.106655 0.000000 13 H 1.108722 1.803715 0.000000 14 C 2.854231 2.946360 3.942929 0.000000 15 H 3.040605 2.712879 4.140216 1.110998 0.000000 16 H 3.937782 4.041775 5.010486 1.105199 1.753352 17 S 2.706023 2.997100 3.579602 1.843480 2.446572 18 O 3.478735 3.329268 4.317137 2.612473 2.648871 19 O 1.432299 2.083959 1.995274 2.730496 3.177360 16 17 18 19 16 H 0.000000 17 S 2.421658 0.000000 18 O 3.052635 1.462697 0.000000 19 O 3.662346 1.684656 2.579163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039164 0.6935670 0.5704619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581899041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785943781145E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.62D-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 0.000062438 0.000051579 0.000117887 2 6 0.000082394 0.000020836 -0.000120061 3 6 0.000005775 -0.000031032 -0.000181053 4 6 0.000006182 -0.000024851 -0.000069525 5 6 -0.000006137 -0.000000163 0.000171423 6 6 0.000059337 0.000048453 0.000269550 7 1 0.000005242 0.000007475 0.000015853 8 1 0.000010899 0.000007254 -0.000020221 9 1 -0.000005028 -0.000004695 0.000024044 10 1 -0.000009705 0.000000304 0.000042339 11 6 -0.000039783 -0.000045666 -0.000191236 12 1 -0.000009050 0.000000019 -0.000021730 13 1 -0.000003098 -0.000005283 -0.000018455 14 6 -0.000010127 -0.000145210 -0.000287500 15 1 0.000012333 -0.000037791 -0.000055691 16 1 0.000006826 0.000026593 -0.000043581 17 16 -0.000494547 0.000002765 0.000197219 18 8 0.000285448 0.000285869 0.000508364 19 8 0.000040600 -0.000156453 -0.000337625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508364 RMS 0.000144509 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 = 0.039280248 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 = 12.91570 # 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 2.984836 -1.063534 -0.183274 2 6 0 1.700612 -1.557476 0.054056 3 6 0 0.634328 -0.670786 0.272267 4 6 0 0.869832 0.718660 0.243651 5 6 0 2.159573 1.205644 0.001575 6 6 0 3.216371 0.316292 -0.207492 7 1 0 3.809386 -1.755480 -0.350585 8 1 0 1.528619 -2.631896 0.073693 9 1 0 2.340121 2.279603 -0.028258 10 1 0 4.219060 0.697007 -0.393666 11 6 0 -0.298117 1.648015 0.417291 12 1 0 -0.699663 1.636820 1.448472 13 1 0 -0.075609 2.694849 0.127683 14 6 0 -0.733518 -1.173706 0.542191 15 1 0 -0.983868 -1.072907 1.620125 16 1 0 -0.845684 -2.252587 0.329904 17 16 0 -1.990408 -0.270969 -0.459430 18 8 0 -3.181168 -0.276910 0.390429 19 8 0 -1.328679 1.276846 -0.505700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426244 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805609 2.423154 1.396954 7 H 1.089342 2.156355 3.412551 3.887861 3.407956 8 H 2.155542 1.088276 2.164519 3.418934 3.889732 9 H 3.408262 3.890877 3.421233 2.161534 1.089438 10 H 2.160342 3.409652 3.894178 3.409394 2.157873 11 C 4.300111 3.795001 2.503462 1.502650 2.531551 12 H 4.850777 4.231932 2.913423 2.181267 3.233365 13 H 4.856795 4.608975 3.442733 2.193771 2.688804 14 C 3.790065 2.512080 1.482157 2.498180 3.784646 15 H 4.359237 3.145443 2.144057 2.922430 4.206271 16 H 4.043523 2.653845 2.166991 3.432017 4.593335 17 S 5.045540 3.942385 2.753992 3.107196 4.428911 18 O 6.242397 5.058140 3.837591 4.174123 5.556319 19 O 4.918104 4.186086 2.872612 2.388839 3.525663 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408722 2.479923 0.000000 9 H 2.157435 4.306336 4.979131 0.000000 10 H 1.088572 2.486842 4.305635 2.483655 0.000000 11 C 3.809917 5.389341 4.666118 2.749130 4.686892 12 H 4.452116 5.922485 5.007713 3.440086 5.335781 13 H 4.075169 5.926833 5.563332 2.456115 4.765223 14 C 4.287627 4.666207 2.731862 4.658112 5.376190 15 H 4.786655 5.227321 3.336837 5.000539 5.853068 16 H 4.836137 4.730735 2.418022 5.551430 5.905529 17 S 5.245846 5.987757 4.271035 5.044285 6.284807 18 O 6.452744 7.183531 5.275260 6.098827 7.505111 19 O 4.655005 5.968147 4.876280 3.833219 5.579083 11 12 13 14 15 11 C 0.000000 12 H 1.106661 0.000000 13 H 1.108712 1.803705 0.000000 14 C 2.857846 2.953226 3.945931 0.000000 15 H 3.052946 2.729992 4.153108 1.111205 0.000000 16 H 3.939817 4.049691 5.011090 1.105274 1.753684 17 S 2.704624 2.990948 3.578720 1.843353 2.445563 18 O 3.466705 3.307519 4.306377 2.611181 2.640812 19 O 1.432389 2.084233 1.995518 2.730841 3.187376 16 17 18 19 16 H 0.000000 17 S 2.420795 0.000000 18 O 3.059649 1.462944 0.000000 19 O 3.659018 1.683971 2.578550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074979 0.6928701 0.5699915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582658183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.786655920476E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000051342 0.000045263 0.000108038 2 6 0.000075624 0.000020250 -0.000105488 3 6 0.000004381 -0.000027739 -0.000161733 4 6 0.000007016 -0.000021691 -0.000064605 5 6 -0.000010256 -0.000002886 0.000151710 6 6 0.000048881 0.000041512 0.000241247 7 1 0.000003869 0.000006709 0.000014603 8 1 0.000010209 0.000007171 -0.000017808 9 1 -0.000005256 -0.000004921 0.000021278 10 1 -0.000010949 -0.000000645 0.000038081 11 6 -0.000034694 -0.000040098 -0.000172983 12 1 -0.000007657 0.000000447 -0.000019641 13 1 -0.000002710 -0.000004938 -0.000016991 14 6 -0.000012379 -0.000132177 -0.000258940 15 1 0.000012021 -0.000034470 -0.000055718 16 1 0.000006256 0.000029486 -0.000038770 17 16 -0.000444230 0.000004846 0.000193556 18 8 0.000279482 0.000253440 0.000440141 19 8 0.000029050 -0.000139561 -0.000295978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444230 RMS 0.000129598 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044881345 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 = 13.18501 # 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 2.988317 -1.061527 -0.178252 2 6 0 1.703042 -1.557167 0.049294 3 6 0 0.634437 -0.672266 0.264412 4 6 0 0.868912 0.717352 0.240745 5 6 0 2.159909 1.206147 0.008584 6 6 0 3.218955 0.318568 -0.196039 7 1 0 3.814447 -1.752262 -0.342702 8 1 0 1.531927 -2.631811 0.064201 9 1 0 2.339616 2.280367 -0.016749 10 1 0 4.222586 0.700742 -0.373891 11 6 0 -0.299909 1.646493 0.409149 12 1 0 -0.704510 1.637399 1.439169 13 1 0 -0.076912 2.692771 0.117942 14 6 0 -0.732914 -1.179585 0.529276 15 1 0 -0.981117 -1.091104 1.608998 16 1 0 -0.842919 -2.256402 0.305306 17 16 0 -1.996805 -0.270851 -0.457753 18 8 0 -3.175548 -0.267983 0.409126 19 8 0 -1.327315 1.272497 -0.516344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409461 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396870 7 H 1.089335 2.156329 3.412835 3.887876 3.407798 8 H 2.155376 1.088284 2.164576 3.418721 3.889393 9 H 3.408101 3.890534 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894535 3.409572 2.157859 11 C 4.300098 3.795358 2.504116 1.502600 2.530823 12 H 4.851518 4.234775 2.916743 2.181368 3.230705 13 H 4.855730 4.608136 3.442520 2.193614 2.688006 14 C 3.789735 2.511341 1.482287 2.499494 3.785666 15 H 4.353338 3.139204 2.143211 2.926643 4.207700 16 H 4.042267 2.652620 2.166504 3.431873 4.592850 17 S 5.055169 3.949756 2.757914 3.110753 4.435907 18 O 6.242432 5.058865 3.834107 4.166161 5.549829 19 O 4.917993 4.184496 2.870567 2.388469 3.527136 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408596 2.479732 0.000000 9 H 2.157321 4.306213 4.978796 0.000000 10 H 1.088561 2.486922 4.305518 2.483614 0.000000 11 C 3.809467 5.389318 4.666744 2.747777 4.686210 12 H 4.450483 5.923331 5.011821 3.435085 5.332991 13 H 4.074084 5.925638 5.562592 2.455163 4.764007 14 C 4.288101 4.665490 2.730341 4.659384 5.376646 15 H 4.783925 5.219550 3.327998 5.003713 5.849880 16 H 4.835353 4.729179 2.416394 5.551083 5.904690 17 S 5.255479 5.998205 4.277677 5.050519 6.295384 18 O 6.449801 7.185288 5.278919 6.090361 7.502262 19 O 4.656302 5.968001 4.874005 3.835594 5.581093 11 12 13 14 15 11 C 0.000000 12 H 1.106673 0.000000 13 H 1.108705 1.803699 0.000000 14 C 2.861580 2.960425 3.949010 0.000000 15 H 3.065635 2.747742 4.166359 1.111411 0.000000 16 H 3.941856 4.057892 5.011605 1.105349 1.754033 17 S 2.703180 2.984922 3.577774 1.843215 2.444565 18 O 3.454637 3.285955 4.295626 2.609965 2.633011 19 O 1.432471 2.084483 1.995746 2.731179 3.197427 16 17 18 19 16 H 0.000000 17 S 2.419943 0.000000 18 O 3.066878 1.463189 0.000000 19 O 3.655526 1.683322 2.577894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107720 0.6922197 0.5695584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592645833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787287883875E-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=8.98D-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=7.69D-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 0.000040779 0.000039042 0.000098088 2 6 0.000069031 0.000019666 -0.000091265 3 6 0.000003118 -0.000024580 -0.000142579 4 6 0.000008196 -0.000018531 -0.000059429 5 6 -0.000013605 -0.000005374 0.000132324 6 6 0.000039253 0.000034990 0.000213169 7 1 0.000002524 0.000005968 0.000013343 8 1 0.000009510 0.000007050 -0.000015451 9 1 -0.000005396 -0.000005092 0.000018556 10 1 -0.000012076 -0.000001527 0.000033854 11 6 -0.000029632 -0.000034798 -0.000154449 12 1 -0.000006332 0.000000783 -0.000017559 13 1 -0.000002342 -0.000004612 -0.000015428 14 6 -0.000014536 -0.000119175 -0.000230197 15 1 0.000011729 -0.000031051 -0.000055864 16 1 0.000005703 0.000032500 -0.000033809 17 16 -0.000395589 0.000006490 0.000189034 18 8 0.000270924 0.000221123 0.000373497 19 8 0.000018742 -0.000122872 -0.000255835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395589 RMS 0.000115073 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 = 0.051974001 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 = 13.45431 # 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 2.991718 -1.059565 -0.173091 2 6 0 1.705452 -1.556862 0.044648 3 6 0 0.634520 -0.673740 0.256524 4 6 0 0.867927 0.716037 0.237728 5 6 0 2.160122 1.206600 0.015495 6 6 0 3.221395 0.320778 -0.184568 7 1 0 3.819424 -1.749101 -0.334569 8 1 0 1.535256 -2.631715 0.054911 9 1 0 2.338952 2.281066 -0.005413 10 1 0 4.225909 0.704383 -0.354099 11 6 0 -0.301681 1.645041 0.400913 12 1 0 -0.709151 1.638223 1.429840 13 1 0 -0.078152 2.690706 0.107932 14 6 0 -0.732326 -1.185503 0.516152 15 1 0 -0.978361 -1.109674 1.597542 16 1 0 -0.840160 -2.260051 0.280181 17 16 0 -2.003119 -0.270678 -0.455997 18 8 0 -3.169535 -0.259137 0.427730 19 8 0 -1.326159 1.268225 -0.526792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806341 2.423505 1.396784 7 H 1.089327 2.156303 3.413123 3.887900 3.407639 8 H 2.155209 1.088293 2.164634 3.418508 3.889045 9 H 3.407937 3.890183 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894889 3.409756 2.157846 11 C 4.300099 3.795746 2.504808 1.502551 2.530069 12 H 4.852203 4.237644 2.920153 2.181452 3.227909 13 H 4.854648 4.607286 3.442307 2.193452 2.687189 14 C 3.789382 2.510574 1.482423 2.500837 3.786696 15 H 4.347318 3.132780 2.142371 2.931057 4.209284 16 H 4.041028 2.651432 2.166016 3.431685 4.592322 17 S 5.064659 3.957071 2.761754 3.114123 4.442660 18 O 6.242012 5.059283 3.830410 4.157904 5.542884 19 O 4.918106 4.183100 2.868636 2.388183 3.528743 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 H 2.157204 4.306088 4.978452 0.000000 10 H 1.088550 2.487006 4.305399 2.483569 0.000000 11 C 3.809006 5.389308 4.667408 2.746375 4.685504 12 H 4.448726 5.924112 5.015991 3.429888 5.330039 13 H 4.072975 5.924424 5.561840 2.454190 4.762761 14 C 4.288567 4.664740 2.728772 4.660674 5.377090 15 H 4.781219 5.211589 3.318823 5.007110 5.846720 16 H 4.834553 4.727654 2.414846 5.550681 5.903832 17 S 5.264887 6.008534 4.284346 5.056481 6.305705 18 O 6.446332 7.186560 5.282346 6.081421 7.498815 19 O 4.657792 5.968101 4.871920 3.838063 5.583296 11 12 13 14 15 11 C 0.000000 12 H 1.106692 0.000000 13 H 1.108701 1.803696 0.000000 14 C 2.865435 2.967961 3.952162 0.000000 15 H 3.078680 2.766141 4.179976 1.111615 0.000000 16 H 3.943891 4.066377 5.012017 1.105424 1.754397 17 S 2.701696 2.979033 3.576773 1.843066 2.443577 18 O 3.442557 3.264612 4.284914 2.608824 2.625475 19 O 1.432544 2.084708 1.995958 2.731511 3.207517 16 17 18 19 16 H 0.000000 17 S 2.419099 0.000000 18 O 3.074316 1.463433 0.000000 19 O 3.651867 1.682708 2.577204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137322 0.6916150 0.5691615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610724786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787841047514E-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=7.72D-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 0.000030742 0.000032988 0.000087894 2 6 0.000062577 0.000019094 -0.000077554 3 6 0.000001970 -0.000021574 -0.000123600 4 6 0.000009676 -0.000015373 -0.000053924 5 6 -0.000016231 -0.000007606 0.000113483 6 6 0.000030437 0.000028906 0.000185427 7 1 0.000001210 0.000005260 0.000012051 8 1 0.000008800 0.000006897 -0.000013177 9 1 -0.000005452 -0.000005209 0.000015912 10 1 -0.000013084 -0.000002340 0.000029672 11 6 -0.000024680 -0.000029800 -0.000135747 12 1 -0.000005090 0.000001024 -0.000015509 13 1 -0.000002001 -0.000004310 -0.000013779 14 6 -0.000016596 -0.000106258 -0.000201229 15 1 0.000011456 -0.000027525 -0.000056111 16 1 0.000005168 0.000035613 -0.000028684 17 16 -0.000348647 0.000007537 0.000183693 18 8 0.000259947 0.000189299 0.000308615 19 8 0.000009799 -0.000106623 -0.000217432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348647 RMS 0.000101011 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 = 0.061138136 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72362 # 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 2.995037 -1.057650 -0.167779 2 6 0 1.707840 -1.556562 0.040131 3 6 0 0.634577 -0.675204 0.248604 4 6 0 0.866878 0.714717 0.234595 5 6 0 2.160212 1.207003 0.022298 6 6 0 3.223692 0.322920 -0.173086 7 1 0 3.824314 -1.746004 -0.326169 8 1 0 1.538600 -2.631610 0.045847 9 1 0 2.338134 2.281701 0.005730 10 1 0 4.229027 0.707926 -0.334303 11 6 0 -0.303428 1.643664 0.392587 12 1 0 -0.713577 1.639292 1.420490 13 1 0 -0.079324 2.688657 0.097660 14 6 0 -0.731754 -1.191454 0.502808 15 1 0 -0.975602 -1.128625 1.585735 16 1 0 -0.837405 -2.263515 0.254507 17 16 0 -2.009349 -0.270446 -0.454164 18 8 0 -3.163132 -0.250393 0.446237 19 8 0 -1.325214 1.264042 -0.537040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404332 0.000000 4 C 2.798616 2.429761 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400046 0.000000 6 C 1.399388 2.423990 2.806705 2.423691 1.396699 7 H 1.089320 2.156276 3.413415 3.887933 3.407479 8 H 2.155040 1.088302 2.164692 3.418294 3.888689 9 H 3.407770 3.889823 3.421167 2.161576 1.089453 10 H 2.160490 3.409471 3.895240 3.409946 2.157831 11 C 4.300114 3.796165 2.505540 1.502505 2.529291 12 H 4.852826 4.240535 2.923650 2.181519 3.224978 13 H 4.853552 4.606425 3.442092 2.193283 2.686354 14 C 3.789006 2.509780 1.482564 2.502210 3.787738 15 H 4.341177 3.126160 2.141538 2.935680 4.211035 16 H 4.039808 2.650285 2.165525 3.431449 4.591745 17 S 5.074011 3.964331 2.765512 3.117310 4.449170 18 O 6.241132 5.059384 3.826502 4.149363 5.535497 19 O 4.918453 4.181908 2.866826 2.387981 3.530483 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408330 2.479352 0.000000 9 H 2.157084 4.305960 4.978101 0.000000 10 H 1.088539 2.487092 4.305277 2.483519 0.000000 11 C 3.808534 5.389315 4.668111 2.744923 4.684776 12 H 4.446843 5.924821 5.020214 3.424496 5.326920 13 H 4.071846 5.923195 5.561079 2.453195 4.761489 14 C 4.289024 4.663956 2.727154 4.661986 5.377523 15 H 4.778546 5.203433 3.309293 5.010747 5.843597 16 H 4.833735 4.726164 2.413386 5.550219 5.902956 17 S 5.274070 6.018744 4.291043 5.062170 6.315767 18 O 6.442343 7.187341 5.285526 6.072024 7.494774 19 O 4.659477 5.968457 4.870040 3.840619 5.585693 11 12 13 14 15 11 C 0.000000 12 H 1.106718 0.000000 13 H 1.108700 1.803698 0.000000 14 C 2.869409 2.975835 3.955386 0.000000 15 H 3.092087 2.785198 4.193963 1.111817 0.000000 16 H 3.945914 4.075138 5.012314 1.105499 1.754776 17 S 2.700179 2.973290 3.575723 1.842905 2.442599 18 O 3.430486 3.243516 4.274271 2.607757 2.618213 19 O 1.432608 2.084907 1.996150 2.731838 3.217648 16 17 18 19 16 H 0.000000 17 S 2.418262 0.000000 18 O 3.081952 1.463673 0.000000 19 O 3.648035 1.682130 2.576487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163724 0.6910556 0.5687997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636065586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000306 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) = -0.788317026200E-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 0.000021237 0.000027169 0.000077382 2 6 0.000056250 0.000018544 -0.000064499 3 6 0.000000923 -0.000018739 -0.000104844 4 6 0.000011406 -0.000012230 -0.000048053 5 6 -0.000018176 -0.000009564 0.000095361 6 6 0.000022419 0.000023272 0.000158137 7 1 -0.000000067 0.000004588 0.000010708 8 1 0.000008082 0.000006718 -0.000011006 9 1 -0.000005431 -0.000005279 0.000013371 10 1 -0.000013968 -0.000003081 0.000025558 11 6 -0.000019903 -0.000025144 -0.000116982 12 1 -0.000003939 0.000001173 -0.000013510 13 1 -0.000001694 -0.000004036 -0.000012055 14 6 -0.000018552 -0.000093498 -0.000172042 15 1 0.000011201 -0.000023889 -0.000056444 16 1 0.000004654 0.000038804 -0.000023387 17 16 -0.000303457 0.000007884 0.000177582 18 8 0.000246726 0.000158307 0.000245676 19 8 0.000002288 -0.000091000 -0.000180953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303457 RMS 0.000087512 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 = 0.073273294 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99292 # 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 2.998273 -1.055787 -0.162310 2 6 0 1.710204 -1.556270 0.035755 3 6 0 0.634608 -0.676655 0.240654 4 6 0 0.865770 0.713393 0.231347 5 6 0 2.160184 1.207356 0.028984 6 6 0 3.225846 0.324992 -0.161599 7 1 0 3.829112 -1.742975 -0.317487 8 1 0 1.541954 -2.631497 0.037030 9 1 0 2.337166 2.282273 0.016664 10 1 0 4.231940 0.711367 -0.314519 11 6 0 -0.305147 1.642365 0.384176 12 1 0 -0.717782 1.640609 1.411127 13 1 0 -0.080421 2.686627 0.087133 14 6 0 -0.731199 -1.197432 0.489237 15 1 0 -0.972843 -1.147964 1.573554 16 1 0 -0.834655 -2.266772 0.228269 17 16 0 -2.015496 -0.270153 -0.452251 18 8 0 -3.156343 -0.241769 0.464644 19 8 0 -1.324481 1.259957 -0.547083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423885 1.396612 7 H 1.089312 2.156250 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164750 3.418080 3.888324 9 H 3.407600 3.889455 3.421130 2.161592 1.089459 10 H 2.160540 3.409402 3.895589 3.410143 2.157817 11 C 4.300146 3.796617 2.506310 1.502462 2.528488 12 H 4.853382 4.243441 2.927230 2.181570 3.221912 13 H 4.852447 4.605556 3.441875 2.193109 2.685505 14 C 3.788607 2.508956 1.482711 2.503612 3.788791 15 H 4.334915 3.119340 2.140714 2.940522 4.212967 16 H 4.038610 2.649185 2.165031 3.431157 4.591116 17 S 5.083223 3.971534 2.769189 3.120314 4.455437 18 O 6.239791 5.059163 3.822382 4.140550 5.527678 19 O 4.919037 4.180926 2.865140 2.387862 3.532352 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479162 0.000000 9 H 2.156961 4.305831 4.977742 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 C 3.808051 5.389337 4.668853 2.743423 4.684025 12 H 4.444831 5.925453 5.024483 3.418913 5.323635 13 H 4.070699 5.921954 5.560310 2.452182 4.760193 14 C 4.289473 4.663139 2.725483 4.663319 5.377945 15 H 4.775914 5.195079 3.299391 5.014638 5.840522 16 H 4.832899 4.724716 2.412025 5.549689 5.902060 17 S 5.283024 6.028831 4.297765 5.067586 6.325567 18 O 6.437836 7.187623 5.288445 6.062188 7.490146 19 O 4.661356 5.969073 4.868372 3.843254 5.588278 11 12 13 14 15 11 C 0.000000 12 H 1.106751 0.000000 13 H 1.108702 1.803703 0.000000 14 C 2.873500 2.984047 3.958676 0.000000 15 H 3.105861 2.804920 4.208320 1.112017 0.000000 16 H 3.947916 4.084169 5.012480 1.105575 1.755170 17 S 2.698634 2.967701 3.574633 1.842733 2.441631 18 O 3.418443 3.222694 4.263721 2.606764 2.611234 19 O 1.432663 2.085082 1.996323 2.732161 3.227822 16 17 18 19 16 H 0.000000 17 S 2.417432 0.000000 18 O 3.089781 1.463911 0.000000 19 O 3.644025 1.681586 2.575750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186871 0.6905414 0.5684724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668101871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788717667119E-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=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-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 0.000012275 0.000021628 0.000066524 2 6 0.000050072 0.000018022 -0.000052217 3 6 -0.000000033 -0.000016082 -0.000086351 4 6 0.000013333 -0.000009130 -0.000041813 5 6 -0.000019483 -0.000011245 0.000078086 6 6 0.000015199 0.000018102 0.000131414 7 1 -0.000001301 0.000003960 0.000009300 8 1 0.000007356 0.000006518 -0.000008964 9 1 -0.000005340 -0.000005305 0.000010944 10 1 -0.000014728 -0.000003749 0.000021551 11 6 -0.000015358 -0.000020865 -0.000098278 12 1 -0.000002882 0.000001228 -0.000011576 13 1 -0.000001425 -0.000003792 -0.000010271 14 6 -0.000020417 -0.000080954 -0.000142697 15 1 0.000010969 -0.000020143 -0.000056848 16 1 0.000004158 0.000042051 -0.000017918 17 16 -0.000260018 0.000007513 0.000170738 18 8 0.000231418 0.000128438 0.000184889 19 8 -0.000003795 -0.000076196 -0.000146514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260018 RMS 0.000074697 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 = 0.089855109 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26223 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 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 2.765951 -1.139676 -0.433587 2 6 0 1.614110 -1.555132 0.141599 3 6 0 0.632011 -0.606639 0.667641 4 6 0 0.934191 0.819720 0.535341 5 6 0 2.180738 1.198916 -0.125804 6 6 0 3.058459 0.273270 -0.575675 7 1 0 3.505586 -1.848017 -0.807125 8 1 0 1.384852 -2.614258 0.252799 9 1 0 2.378001 2.266482 -0.230790 10 1 0 3.995330 0.552831 -1.052443 11 6 0 0.020998 1.772275 0.884848 12 1 0 -0.820979 1.595809 1.544127 13 1 0 0.134672 2.813529 0.607935 14 6 0 -0.573470 -1.047367 1.138057 15 1 0 -1.201693 -0.464799 1.803809 16 1 0 -0.834493 -2.097657 1.157314 17 16 0 -1.942505 -0.165596 -0.591623 18 8 0 -3.208458 -0.652932 -0.150322 19 8 0 -1.424142 1.184633 -0.548331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.459783 1.463174 0.000000 4 C 2.851912 2.501448 1.464007 0.000000 5 C 2.430271 2.824421 2.507616 1.461089 0.000000 6 C 1.449885 2.437966 2.864912 2.458755 1.352626 7 H 1.090109 2.136245 3.460258 3.940953 3.391640 8 H 2.133766 1.089346 2.183895 3.474929 3.913703 9 H 3.434172 3.914963 3.480012 2.182811 1.090702 10 H 2.181498 3.396977 3.951579 3.458737 2.137482 11 C 4.213371 3.763252 2.465715 1.365078 2.452475 12 H 4.925474 4.221986 2.780320 2.168083 3.457816 13 H 4.861711 4.635882 3.456655 2.149366 2.707718 14 C 3.691927 2.456880 1.367010 2.474333 3.772107 15 H 4.604737 3.446812 2.161820 2.796605 4.234642 16 H 4.051160 2.705858 2.147917 3.467879 4.648161 17 S 4.810756 3.888179 2.899724 3.242881 4.368067 18 O 6.000893 4.914910 3.926883 4.449762 5.698541 19 O 4.792959 4.148890 2.985801 2.620924 3.629585 6 7 8 9 10 6 C 0.000000 7 H 2.180218 0.000000 8 H 3.438772 2.491602 0.000000 9 H 2.134212 4.304963 5.004181 0.000000 10 H 1.087746 2.462540 4.306821 2.495489 0.000000 11 C 3.688673 5.302041 4.636945 2.654121 4.586443 12 H 4.614401 6.008950 4.925229 3.719355 5.570171 13 H 4.049985 5.924143 5.581214 2.456675 4.772032 14 C 4.227513 4.589496 2.659672 4.643977 5.313460 15 H 4.935137 5.557764 3.703515 4.941022 6.016876 16 H 4.876435 4.770496 2.451636 5.593984 5.935933 17 S 5.020209 5.706022 4.216669 4.971115 5.998865 18 O 6.349253 6.851131 5.010768 6.303807 7.359500 19 O 4.574389 5.793631 4.792059 3.965794 5.479414 11 12 13 14 15 11 C 0.000000 12 H 1.083842 0.000000 13 H 1.083426 1.809023 0.000000 14 C 2.892730 2.685616 3.960936 0.000000 15 H 2.709974 2.111512 3.736766 1.085023 0.000000 16 H 3.972716 3.713690 5.035955 1.082410 1.794162 17 S 3.129003 2.986938 3.824760 2.375620 2.525158 18 O 4.169243 3.691619 4.875225 2.959503 2.807335 19 O 2.118433 2.216135 2.533803 2.923931 2.881436 16 17 18 19 16 H 0.000000 17 S 2.831842 0.000000 18 O 3.071294 1.426492 0.000000 19 O 3.745709 1.446960 2.592072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974234 0.6882009 0.5905257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9633703792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008559 0.007191 0.006253 Rot= 0.999979 0.005723 -0.002460 0.001788 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) = -0.387071832580E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-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=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-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=4.75D-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= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079196 0.000010674 -0.000124361 2 6 -0.000056853 -0.000053152 -0.000015440 3 6 0.000390556 0.000075501 0.000133219 4 6 0.000494582 -0.000080818 0.000209567 5 6 0.000121983 0.000082054 0.000062375 6 6 0.000090144 -0.000132016 -0.000126008 7 1 -0.000001787 -0.000001218 -0.000015611 8 1 0.000000570 -0.000007293 -0.000016612 9 1 0.000022745 0.000002243 -0.000011760 10 1 -0.000001183 -0.000012141 -0.000024935 11 6 0.000905307 0.000627179 0.001394616 12 1 0.000165873 0.000089612 -0.000068956 13 1 0.000209870 0.000051841 0.000269291 14 6 0.000563676 -0.000324840 0.001381794 15 1 0.000081166 -0.000062542 -0.000020470 16 1 0.000087894 -0.000032456 0.000155878 17 16 -0.001739144 0.000008785 -0.001565277 18 8 -0.000160421 -0.000419753 -0.000114402 19 8 -0.001254175 0.000178340 -0.001502908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739144 RMS 0.000526749 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 = 0.000004158 at pt 20 Maximum DWI gradient std dev = 0.076292138 at pt 19 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.765802 -1.140778 -0.434679 2 6 0 1.614959 -1.555850 0.140529 3 6 0 0.632797 -0.607438 0.670719 4 6 0 0.936455 0.822295 0.538833 5 6 0 2.183820 1.199195 -0.125866 6 6 0 3.059085 0.273321 -0.576912 7 1 0 3.505360 -1.848533 -0.809332 8 1 0 1.384845 -2.614939 0.250989 9 1 0 2.381228 2.266720 -0.231453 10 1 0 3.995459 0.551365 -1.055697 11 6 0 0.036215 1.777392 0.900072 12 1 0 -0.819826 1.598895 1.539559 13 1 0 0.157231 2.820813 0.635653 14 6 0 -0.563201 -1.050603 1.152858 15 1 0 -1.201346 -0.462362 1.803291 16 1 0 -0.825315 -2.100403 1.173881 17 16 0 -1.949344 -0.164026 -0.598221 18 8 0 -3.209893 -0.656677 -0.151363 19 8 0 -1.436044 1.183134 -0.560928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460908 1.464661 0.000000 4 C 2.854452 2.504913 1.467563 0.000000 5 C 2.430955 2.825747 2.510806 1.462805 0.000000 6 C 1.451180 2.438460 2.866914 2.460044 1.351582 7 H 1.090059 2.135770 3.461573 3.943367 3.391495 8 H 2.133151 1.089414 2.184448 3.478288 3.915099 9 H 3.435148 3.916323 3.483061 2.183363 1.090746 10 H 2.181988 3.396777 3.953585 3.460265 2.136891 11 C 4.212828 3.765613 2.468993 1.361299 2.449300 12 H 4.925460 4.223492 2.780810 2.165429 3.457643 13 H 4.862556 4.639536 3.461256 2.147239 2.704925 14 C 3.689263 2.454479 1.363548 2.476640 3.773970 15 H 4.605108 3.448488 2.160519 2.796318 4.235773 16 H 4.050243 2.705420 2.146673 3.471208 4.650977 17 S 4.818029 3.897074 2.911061 3.254775 4.377733 18 O 6.001963 4.916596 3.929950 4.456000 5.704127 19 O 4.803334 4.159651 3.000534 2.639779 3.645950 6 7 8 9 10 6 C 0.000000 7 H 2.180699 0.000000 8 H 3.439556 2.491635 0.000000 9 H 2.133652 4.304988 5.005609 0.000000 10 H 1.087814 2.461789 4.306764 2.495508 0.000000 11 C 3.685302 5.301355 4.640332 2.649316 4.582989 12 H 4.613301 6.009100 4.927209 3.718766 5.569528 13 H 4.047318 5.924587 5.585911 2.450521 4.768967 14 C 4.226800 4.586945 2.656200 4.646570 5.312758 15 H 4.935369 5.558808 3.705619 4.941954 6.017328 16 H 4.877336 4.769835 2.449752 5.597200 5.936561 17 S 5.027533 5.712787 4.224329 4.979649 6.005144 18 O 6.351856 6.851866 5.010818 6.309779 7.361677 19 O 4.586305 5.802601 4.800207 3.981743 5.490460 11 12 13 14 15 11 C 0.000000 12 H 1.083333 0.000000 13 H 1.083185 1.806867 0.000000 14 C 2.901854 2.689840 3.971698 0.000000 15 H 2.713643 2.112793 3.740100 1.084583 0.000000 16 H 3.981770 3.717332 5.047123 1.082231 1.794640 17 S 3.155381 2.992291 3.856082 2.402851 2.532937 18 O 4.191351 3.695842 4.904066 2.976769 2.809394 19 O 2.157593 2.228144 2.579210 2.947627 2.890031 16 17 18 19 16 H 0.000000 17 S 2.855406 0.000000 18 O 3.086556 1.425262 0.000000 19 O 3.763531 1.442120 2.588280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829667 0.6852975 0.5889712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804287588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422739834795E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-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 0.000042960 -0.000073877 -0.000187564 2 6 0.000022631 -0.000080405 -0.000084702 3 6 0.000353194 0.000025429 0.000338218 4 6 0.000534009 0.000120323 0.000422173 5 6 0.000333197 0.000067056 0.000062850 6 6 0.000119317 -0.000099799 -0.000188506 7 1 -0.000004292 -0.000005102 -0.000028186 8 1 -0.000000544 -0.000007794 -0.000022938 9 1 0.000038688 0.000001842 -0.000009162 10 1 -0.000001064 -0.000018473 -0.000038909 11 6 0.001747335 0.000803044 0.002080771 12 1 0.000129821 0.000087244 -0.000062724 13 1 0.000284794 0.000047272 0.000368515 14 6 0.001162290 -0.000416522 0.002058190 15 1 0.000065525 -0.000028221 -0.000001384 16 1 0.000125094 -0.000038218 0.000224379 17 16 -0.002643211 0.000337932 -0.002442051 18 8 -0.000258229 -0.000714281 -0.000191824 19 8 -0.002051514 -0.000007448 -0.002297146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643211 RMS 0.000818968 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039183580 at pt 25 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 2.765685 -1.141837 -0.435981 2 6 0 1.615766 -1.556435 0.139555 3 6 0 0.633986 -0.607963 0.673864 4 6 0 0.939145 0.824622 0.542455 5 6 0 2.187060 1.199389 -0.125638 6 6 0 3.059827 0.273181 -0.578251 7 1 0 3.504874 -1.849184 -0.811991 8 1 0 1.384686 -2.615465 0.249123 9 1 0 2.384749 2.266840 -0.231816 10 1 0 3.995554 0.549829 -1.059244 11 6 0 0.050933 1.782224 0.915077 12 1 0 -0.817572 1.602394 1.536448 13 1 0 0.180229 2.827704 0.663938 14 6 0 -0.553082 -1.053351 1.167728 15 1 0 -1.199968 -0.460092 1.804148 16 1 0 -0.815450 -2.102860 1.191582 17 16 0 -1.956493 -0.162530 -0.605002 18 8 0 -3.211457 -0.660858 -0.152423 19 8 0 -1.447726 1.182122 -0.573487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461893 1.465939 0.000000 4 C 2.856667 2.507903 1.470609 0.000000 5 C 2.431555 2.826883 2.513516 1.464271 0.000000 6 C 1.452252 2.438862 2.868608 2.461171 1.350720 7 H 1.090011 2.135385 3.462715 3.945469 3.391388 8 H 2.132628 1.089472 2.184954 3.481200 3.916295 9 H 3.435968 3.917484 3.485674 2.183863 1.090782 10 H 2.182378 3.396595 3.955287 3.461588 2.136399 11 C 4.212525 3.767861 2.472070 1.358222 2.446593 12 H 4.925546 4.225002 2.781501 2.163100 3.457275 13 H 4.863297 4.642889 3.465516 2.145471 2.702260 14 C 3.686994 2.452374 1.360662 2.478808 3.775714 15 H 4.605362 3.449811 2.159351 2.796098 4.236734 16 H 4.049327 2.704839 2.145603 3.474208 4.653492 17 S 4.825616 3.906197 2.923095 3.267391 4.387897 18 O 6.003163 4.918272 3.933571 4.462847 5.710098 19 O 4.813784 4.170504 3.015594 2.659001 3.662312 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.440192 2.491656 0.000000 9 H 2.133173 4.304990 5.006829 0.000000 10 H 1.087876 2.461131 4.306687 2.495488 0.000000 11 C 3.682483 5.300905 4.643497 2.645167 4.580041 12 H 4.612264 6.009334 4.929248 3.717943 5.568814 13 H 4.044837 5.924939 5.590249 2.444760 4.766002 14 C 4.226256 4.584719 2.653108 4.649005 5.312221 15 H 4.935521 5.559613 3.707314 4.942823 6.017675 16 H 4.878079 4.769052 2.447773 5.600144 5.937065 17 S 5.035278 5.719630 4.232009 4.988736 6.011710 18 O 6.354744 6.852463 5.010615 6.316268 7.364041 19 O 4.598286 5.811535 4.808421 3.997651 5.501368 11 12 13 14 15 11 C 0.000000 12 H 1.082932 0.000000 13 H 1.082966 1.805066 0.000000 14 C 2.910181 2.694233 3.981725 0.000000 15 H 2.717202 2.114649 3.743611 1.084181 0.000000 16 H 3.990107 3.721270 5.057692 1.082070 1.794932 17 S 3.181582 2.999651 3.888095 2.430164 2.542612 18 O 4.213241 3.702065 4.933563 2.993962 2.813284 19 O 2.195888 2.241773 2.624766 2.971457 2.900241 16 17 18 19 16 H 0.000000 17 S 2.880030 0.000000 18 O 3.102672 1.424112 0.000000 19 O 3.782373 1.438028 2.585463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685429 0.6822964 0.5873725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904768873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -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) = -0.470389771618E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=9.26D-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=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-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=4.04D-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=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030768 -0.000112530 -0.000254424 2 6 0.000058583 -0.000075313 -0.000106652 3 6 0.000397058 0.000034160 0.000456242 4 6 0.000627510 0.000191193 0.000556069 5 6 0.000471592 0.000048071 0.000109978 6 6 0.000154295 -0.000113723 -0.000238663 7 1 -0.000009136 -0.000008889 -0.000040700 8 1 -0.000003054 -0.000006196 -0.000027137 9 1 0.000051406 0.000000180 -0.000003784 10 1 -0.000001298 -0.000022821 -0.000050496 11 6 0.002115057 0.000856391 0.002419305 12 1 0.000128788 0.000088787 -0.000041946 13 1 0.000329234 0.000044371 0.000427292 14 6 0.001455200 -0.000391152 0.002442113 15 1 0.000072270 -0.000012430 0.000022577 16 1 0.000151982 -0.000034716 0.000272729 17 16 -0.003258288 0.000467066 -0.002988636 18 8 -0.000339498 -0.000963409 -0.000237175 19 8 -0.002432469 0.000010959 -0.002716692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258288 RMS 0.000986096 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021769963 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 = 0.80767 # 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 2.765575 -1.142877 -0.437555 2 6 0 1.616546 -1.556873 0.138683 3 6 0 0.635609 -0.608201 0.677139 4 6 0 0.942320 0.826724 0.546260 5 6 0 2.190549 1.199482 -0.125054 6 6 0 3.060715 0.272836 -0.579708 7 1 0 3.504055 -1.850006 -0.815232 8 1 0 1.384358 -2.615816 0.247226 9 1 0 2.388706 2.266827 -0.231708 10 1 0 3.995643 0.548192 -1.063114 11 6 0 0.065106 1.786671 0.929794 12 1 0 -0.814187 1.606051 1.534930 13 1 0 0.203247 2.834042 0.692408 14 6 0 -0.543106 -1.055454 1.182660 15 1 0 -1.197522 -0.457715 1.806380 16 1 0 -0.805070 -2.104815 1.210317 17 16 0 -1.963994 -0.161071 -0.611978 18 8 0 -3.213142 -0.665580 -0.153532 19 8 0 -1.459204 1.181590 -0.585958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858580 2.510425 1.473163 0.000000 5 C 2.432069 2.827813 2.515764 1.465499 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 1.089965 2.135081 3.463702 3.947281 3.391315 8 H 2.132190 1.089520 2.185399 3.483662 3.917274 9 H 3.436639 3.918431 3.487856 2.184299 1.090810 10 H 2.182684 3.396427 3.956710 3.462723 2.136001 11 C 4.212414 3.769895 2.474817 1.355765 2.444382 12 H 4.925647 4.226352 2.782198 2.161050 3.456774 13 H 4.863972 4.645875 3.469323 2.144041 2.699888 14 C 3.685120 2.450593 1.358292 2.480744 3.777264 15 H 4.605521 3.450846 2.158286 2.795820 4.237424 16 H 4.048495 2.704231 2.144689 3.476819 4.655677 17 S 4.833549 3.915613 2.935930 3.280841 4.398685 18 O 6.004460 4.919926 3.937790 4.470407 5.716567 19 O 4.824306 4.181449 3.031007 2.678650 3.678784 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440684 2.491666 0.000000 9 H 2.132769 4.304976 5.007824 0.000000 10 H 1.087930 2.460581 4.306594 2.495434 0.000000 11 C 3.680213 5.300651 4.646312 2.641733 4.577623 12 H 4.611294 6.009559 4.931120 3.717010 5.568067 13 H 4.042670 5.925252 5.594118 2.439663 4.763322 14 C 4.225852 4.582837 2.650449 4.651184 5.311820 15 H 4.935555 5.560229 3.708701 4.943477 6.017874 16 H 4.878700 4.768263 2.445866 5.602759 5.937490 17 S 5.043513 5.726550 4.239748 4.998529 6.018626 18 O 6.357950 6.852842 5.010093 6.323434 7.366625 19 O 4.610374 5.820402 4.816672 4.013683 5.512190 11 12 13 14 15 11 C 0.000000 12 H 1.082576 0.000000 13 H 1.082784 1.803601 0.000000 14 C 2.917454 2.698368 3.990685 0.000000 15 H 2.720276 2.116544 3.746832 1.083780 0.000000 16 H 3.997445 3.725049 5.067272 1.081919 1.795062 17 S 3.207492 3.008985 3.920339 2.457554 2.554199 18 O 4.234860 3.710282 4.963333 3.011063 2.819075 19 O 2.233192 2.257074 2.669937 2.995265 2.911886 16 17 18 19 16 H 0.000000 17 S 2.905513 0.000000 18 O 3.119342 1.423050 0.000000 19 O 3.801967 1.434652 2.583665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542283 0.6791880 0.5857275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948191971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.523977800458E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-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=7.67D-06 Max=7.37D-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=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-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 0.000016640 -0.000134859 -0.000314125 2 6 0.000077836 -0.000057305 -0.000108120 3 6 0.000441938 0.000057102 0.000535309 4 6 0.000703595 0.000221095 0.000642349 5 6 0.000571263 0.000025247 0.000166878 6 6 0.000182607 -0.000132397 -0.000271161 7 1 -0.000014975 -0.000012136 -0.000051928 8 1 -0.000005837 -0.000003609 -0.000028523 9 1 0.000061529 -0.000001774 0.000004209 10 1 -0.000001252 -0.000025642 -0.000057817 11 6 0.002242319 0.000824237 0.002521714 12 1 0.000127661 0.000085482 -0.000015255 13 1 0.000341369 0.000033715 0.000445202 14 6 0.001584992 -0.000300657 0.002594468 15 1 0.000079378 0.000001473 0.000045762 16 1 0.000165589 -0.000025752 0.000297712 17 16 -0.003611701 0.000539695 -0.003265384 18 8 -0.000383759 -0.001149278 -0.000266791 19 8 -0.002579194 0.000055361 -0.002874499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611701 RMS 0.001062863 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075663 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07693 # 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 2.765431 -1.143918 -0.439419 2 6 0 1.617303 -1.557176 0.137914 3 6 0 0.637640 -0.608173 0.680596 4 6 0 0.945967 0.828653 0.550275 5 6 0 2.194325 1.199481 -0.124113 6 6 0 3.061744 0.272307 -0.581276 7 1 0 3.502860 -1.850999 -0.819102 8 1 0 1.383863 -2.615998 0.245346 9 1 0 2.393160 2.266693 -0.231044 10 1 0 3.995755 0.546438 -1.067251 11 6 0 0.078794 1.790719 0.944200 12 1 0 -0.809793 1.609705 1.534918 13 1 0 0.225899 2.839728 0.720566 14 6 0 -0.533263 -1.056885 1.197569 15 1 0 -1.194143 -0.455081 1.809785 16 1 0 -0.794393 -2.106180 1.229751 17 16 0 -1.971824 -0.159614 -0.619112 18 8 0 -3.214901 -0.670832 -0.154704 19 8 0 -1.470545 1.181429 -0.598312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860241 2.512551 1.475303 0.000000 5 C 2.432508 2.828563 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871210 2.463014 1.349468 7 H 1.089920 2.134839 3.464563 3.948852 3.391269 8 H 2.131819 1.089560 2.185784 3.485736 3.918064 9 H 3.437190 3.919191 3.489670 2.184671 1.090831 10 H 2.182928 3.396270 3.957908 3.463703 2.135679 11 C 4.212423 3.771671 2.477192 1.353786 2.442606 12 H 4.925715 4.227475 2.782788 2.159226 3.456211 13 H 4.864589 4.648467 3.472629 2.142877 2.697887 14 C 3.683569 2.449100 1.356324 2.482411 3.778593 15 H 4.605610 3.451665 2.157298 2.795427 4.237836 16 H 4.047767 2.703662 2.143901 3.479049 4.657550 17 S 4.841769 3.925315 2.949533 3.295093 4.410097 18 O 6.005768 4.921527 3.942553 4.478647 5.723525 19 O 4.834870 4.192467 3.046757 2.698747 3.695465 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441060 2.491670 0.000000 9 H 2.132426 4.304955 5.008623 0.000000 10 H 1.087978 2.460128 4.306494 2.495361 0.000000 11 C 3.678402 5.300526 4.648737 2.638947 4.575669 12 H 4.610391 6.009731 4.932716 3.716069 5.567325 13 H 4.040849 5.925536 5.597470 2.435355 4.761017 14 C 4.225531 4.581252 2.648195 4.653070 5.311502 15 H 4.935468 5.560708 3.709872 4.943863 6.017925 16 H 4.879222 4.767525 2.444129 5.605036 5.937854 17 S 5.052207 5.733494 4.247558 5.009056 6.025889 18 O 6.361427 6.852922 5.009226 6.331291 7.369400 19 O 4.622600 5.829162 4.824921 4.030000 5.523002 11 12 13 14 15 11 C 0.000000 12 H 1.082267 0.000000 13 H 1.082623 1.802439 0.000000 14 C 2.923637 2.702031 3.998431 0.000000 15 H 2.722723 2.118163 3.749491 1.083392 0.000000 16 H 4.003725 3.728426 5.075655 1.081778 1.795095 17 S 3.233075 3.020040 3.952312 2.484931 2.567416 18 O 4.256202 3.720244 4.992919 3.028014 2.826522 19 O 2.269588 2.273913 2.714280 3.018897 2.924635 16 17 18 19 16 H 0.000000 17 S 2.931511 0.000000 18 O 3.136208 1.422062 0.000000 19 O 3.821959 1.431820 2.582719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401072 0.6759860 0.5840441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964885415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000092 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) = -0.579526348275E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-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=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-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 -0.000000817 -0.000146760 -0.000365337 2 6 0.000086002 -0.000035686 -0.000097141 3 6 0.000483318 0.000084708 0.000587849 4 6 0.000762667 0.000226620 0.000694457 5 6 0.000641461 0.000003913 0.000223425 6 6 0.000203844 -0.000150663 -0.000288919 7 1 -0.000021171 -0.000014654 -0.000061653 8 1 -0.000008409 -0.000000860 -0.000027821 9 1 0.000069623 -0.000003598 0.000013352 10 1 -0.000000829 -0.000027440 -0.000061464 11 6 0.002223040 0.000747839 0.002478153 12 1 0.000126711 0.000078809 0.000011096 13 1 0.000331776 0.000022028 0.000434337 14 6 0.001606261 -0.000183056 0.002592917 15 1 0.000085399 0.000013421 0.000064430 16 1 0.000168410 -0.000014258 0.000304128 17 16 -0.003773677 0.000574544 -0.003351234 18 8 -0.000397583 -0.001277791 -0.000286371 19 8 -0.002586027 0.000102884 -0.002864205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773677 RMS 0.001080191 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754428 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 = 0.26927 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 2.765213 -1.144974 -0.441593 2 6 0 1.618040 -1.557358 0.137254 3 6 0 0.640066 -0.607902 0.684283 4 6 0 0.950084 0.830449 0.554523 5 6 0 2.198421 1.199394 -0.122812 6 6 0 3.062910 0.271611 -0.582940 7 1 0 3.501247 -1.852162 -0.823654 8 1 0 1.383209 -2.616024 0.243528 9 1 0 2.398169 2.266449 -0.229757 10 1 0 3.995917 0.544552 -1.071598 11 6 0 0.092050 1.794377 0.958270 12 1 0 -0.804483 1.613239 1.536322 13 1 0 0.247886 2.844736 0.747993 14 6 0 -0.523555 -1.057633 1.212378 15 1 0 -1.189946 -0.452081 1.814188 16 1 0 -0.783621 -2.106891 1.249564 17 16 0 -1.979956 -0.158140 -0.626370 18 8 0 -3.216698 -0.676603 -0.155954 19 8 0 -1.481814 1.181564 -0.610522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861684 2.514339 1.477093 0.000000 5 C 2.432887 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439560 2.872207 2.463769 1.349015 7 H 1.089877 2.134648 3.465316 3.950216 3.391243 8 H 2.131505 1.089594 2.186111 3.487477 3.918698 9 H 3.437646 3.919796 3.491174 2.184981 1.090845 10 H 2.183126 3.396123 3.958915 3.464550 2.135416 11 C 4.212506 3.773174 2.479180 1.352180 2.441218 12 H 4.925710 4.228320 2.783192 2.157590 3.455637 13 H 4.865166 4.650673 3.475425 2.141930 2.696301 14 C 3.682288 2.447866 1.354679 2.483796 3.779691 15 H 4.605641 3.452323 2.156364 2.794882 4.237968 16 H 4.047163 2.703183 2.143221 3.480917 4.659133 17 S 4.850219 3.935290 2.963885 3.310129 4.422138 18 O 6.007015 4.923047 3.947828 4.487545 5.730967 19 O 4.845468 4.203565 3.062856 2.719328 3.712453 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491675 0.000000 9 H 2.132135 4.304934 5.009261 0.000000 10 H 1.088019 2.459759 4.306396 2.495280 0.000000 11 C 3.676977 5.300484 4.650762 2.636750 4.574124 12 H 4.609552 6.009809 4.933962 3.715199 5.566613 13 H 4.039396 5.925815 5.600299 2.431898 4.759148 14 C 4.225256 4.579927 2.646319 4.654649 5.311231 15 H 4.935254 5.561091 3.710896 4.943954 6.017824 16 H 4.879667 4.766888 2.442638 5.606986 5.938176 17 S 5.061331 5.740403 4.255444 5.020350 6.033495 18 O 6.365133 6.852631 5.008003 6.339854 7.372343 19 O 4.635007 5.837792 4.833160 4.046755 5.533887 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 H 1.082477 1.801535 0.000000 14 C 2.928737 2.705073 4.004905 0.000000 15 H 2.724459 2.119277 3.751417 1.083026 0.000000 16 H 4.008933 3.731223 5.082735 1.081646 1.795076 17 S 3.258314 3.032616 3.983644 2.512208 2.582023 18 O 4.277271 3.731750 5.021981 3.044756 2.835418 19 O 2.305145 2.292174 2.757457 3.042241 2.938231 16 17 18 19 16 H 0.000000 17 S 2.957698 0.000000 18 O 3.152946 1.421136 0.000000 19 O 3.842048 1.429406 2.582488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262327 0.6727022 0.5823264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975440271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.634515009642E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.60D-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 -0.000021482 -0.000152366 -0.000406788 2 6 0.000087646 -0.000015531 -0.000079518 3 6 0.000516573 0.000110291 0.000622000 4 6 0.000803906 0.000220062 0.000722228 5 6 0.000689261 -0.000013956 0.000273494 6 6 0.000217905 -0.000165216 -0.000294595 7 1 -0.000027271 -0.000016361 -0.000069684 8 1 -0.000010523 0.000001621 -0.000025685 9 1 0.000075963 -0.000005145 0.000022510 10 1 -0.000000096 -0.000028505 -0.000062173 11 6 0.002122169 0.000654345 0.002347878 12 1 0.000124489 0.000070087 0.000034116 13 1 0.000308963 0.000012145 0.000404812 14 6 0.001559673 -0.000062753 0.002492092 15 1 0.000089131 0.000023594 0.000077711 16 1 0.000163080 -0.000002421 0.000296535 17 16 -0.003796009 0.000583869 -0.003306094 18 8 -0.000388351 -0.001355756 -0.000299066 19 8 -0.002515028 0.000141995 -0.002749772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796009 RMS 0.001059479 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= -0.0000085619 Current lowest Hessian eigenvalue = 0.0000446063 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891228 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # 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 2.764890 -1.146057 -0.444089 2 6 0 1.618761 -1.557437 0.136710 3 6 0 0.642876 -0.607409 0.688237 4 6 0 0.954668 0.832145 0.559025 5 6 0 2.202863 1.199233 -0.121153 6 6 0 3.064210 0.270757 -0.584687 7 1 0 3.499178 -1.853489 -0.828928 8 1 0 1.382404 -2.615910 0.241808 9 1 0 2.403780 2.266107 -0.227799 10 1 0 3.996153 0.542519 -1.076105 11 6 0 0.104923 1.797676 0.971978 12 1 0 -0.798342 1.616586 1.539035 13 1 0 0.269008 2.849095 0.774353 14 6 0 -0.513995 -1.057713 1.227011 15 1 0 -1.185032 -0.448653 1.819434 16 1 0 -0.772943 -2.106920 1.269448 17 16 0 -1.988362 -0.156643 -0.633721 18 8 0 -3.218500 -0.682872 -0.157294 19 8 0 -1.493081 1.181941 -0.622561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862939 2.515844 1.478589 0.000000 5 C 2.433217 2.829646 2.520441 1.468123 0.000000 6 C 1.454895 2.439678 2.873041 2.464427 1.348647 7 H 1.089835 2.134495 3.465972 3.951401 3.391236 8 H 2.131241 1.089621 2.186384 3.488935 3.919210 9 H 3.438029 3.920282 3.492420 2.185238 1.090854 10 H 2.183287 3.395987 3.959760 3.465279 2.135203 11 C 4.212627 3.774408 2.480793 1.350869 2.440169 12 H 4.925606 4.228868 2.783365 2.156111 3.455090 13 H 4.865723 4.652520 3.477731 2.141164 2.695139 14 C 3.681232 2.446861 1.353294 2.484903 3.780565 15 H 4.605626 3.452857 2.155472 2.794171 4.237834 16 H 4.046693 2.702827 2.142635 3.482448 4.660455 17 S 4.858837 3.945519 2.978956 3.325924 4.434805 18 O 6.008140 4.924469 3.953586 4.497079 5.738885 19 O 4.856103 4.214765 3.079330 2.740433 3.729841 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131891 4.304919 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495201 0.000000 11 C 3.675876 5.300493 4.652402 2.635078 4.572934 12 H 4.608770 6.009771 4.934822 3.714454 5.565947 13 H 4.038313 5.926112 5.602636 2.429287 4.757741 14 C 4.225001 4.578832 2.644793 4.655928 5.310981 15 H 4.934917 5.561404 3.711823 4.943750 6.017578 16 H 4.880052 4.766385 2.441441 5.608626 5.938469 17 S 5.070853 5.747215 4.263403 5.032435 6.041436 18 O 6.369027 6.851907 5.006419 6.349132 7.375433 19 O 4.647643 5.846287 4.841406 4.064084 5.544930 11 12 13 14 15 11 C 0.000000 12 H 1.081775 0.000000 13 H 1.082341 1.800848 0.000000 14 C 2.932805 2.707413 4.010130 0.000000 15 H 2.725465 2.119755 3.752541 1.082686 0.000000 16 H 4.013104 3.733339 5.088503 1.081522 1.795035 17 S 3.283211 3.046532 4.014082 2.539293 2.597802 18 O 4.298082 3.744623 5.050294 3.061233 2.845575 19 O 2.339936 2.311725 2.799237 3.065220 2.952468 16 17 18 19 16 H 0.000000 17 S 2.983769 0.000000 18 O 3.169268 1.420260 0.000000 19 O 3.861982 1.427318 2.582842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126367 0.6693487 0.5805764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994291357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.687415567933E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=9.32D-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=1.73D-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 -0.000043749 -0.000153927 -0.000437752 2 6 0.000085572 0.000001113 -0.000059015 3 6 0.000540029 0.000130982 0.000641718 4 6 0.000828270 0.000207956 0.000732133 5 6 0.000719233 -0.000028026 0.000314437 6 6 0.000225433 -0.000175154 -0.000290869 7 1 -0.000032929 -0.000017261 -0.000075859 8 1 -0.000012104 0.000003666 -0.000022687 9 1 0.000080688 -0.000006428 0.000030885 10 1 0.000000793 -0.000029014 -0.000060729 11 6 0.001980453 0.000560980 0.002170586 12 1 0.000120793 0.000060789 0.000052374 13 1 0.000279709 0.000005353 0.000365076 14 6 0.001472538 0.000045654 0.002331667 15 1 0.000090411 0.000031828 0.000085977 16 1 0.000152251 0.000008234 0.000279300 17 16 -0.003719179 0.000573385 -0.003175663 18 8 -0.000363527 -0.001391040 -0.000306451 19 8 -0.002404685 0.000170911 -0.002575130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719179 RMS 0.001015431 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548292 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 = 1.88474 # 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 2.764433 -1.147173 -0.446910 2 6 0 1.619467 -1.557428 0.136288 3 6 0 0.646058 -0.606712 0.692478 4 6 0 0.959710 0.833770 0.563790 5 6 0 2.207668 1.199005 -0.119138 6 6 0 3.065636 0.269757 -0.586503 7 1 0 3.496627 -1.854969 -0.834944 8 1 0 1.381456 -2.615669 0.240218 9 1 0 2.410026 2.265675 -0.225143 10 1 0 3.996479 0.540329 -1.080723 11 6 0 0.117465 1.800665 0.985298 12 1 0 -0.791458 1.619728 1.542925 13 1 0 0.289163 2.852876 0.799407 14 6 0 -0.504601 -1.057158 1.241397 15 1 0 -1.179502 -0.444779 1.825381 16 1 0 -0.762513 -2.106272 1.289124 17 16 0 -1.997005 -0.155129 -0.641135 18 8 0 -3.220279 -0.689608 -0.158732 19 8 0 -1.504416 1.182524 -0.634399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864031 2.517115 1.479841 0.000000 5 C 2.433510 2.830043 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 1.089795 2.134374 3.466541 3.952433 3.391247 8 H 2.131021 1.089645 2.186609 3.490158 3.919630 9 H 3.438359 3.920680 3.493454 2.185448 1.090858 10 H 2.183419 3.395864 3.960464 3.465906 2.135029 11 C 4.212767 3.775396 2.482060 1.349789 2.439410 12 H 4.925397 4.229125 2.783298 2.154767 3.454593 13 H 4.866277 4.654053 3.479591 2.140545 2.694378 14 C 3.680362 2.446058 1.352120 2.485753 3.781233 15 H 4.605571 3.453295 2.154614 2.793301 4.237464 16 H 4.046360 2.702607 2.142134 3.483678 4.661548 17 S 4.867562 3.955969 2.994700 3.342443 4.448082 18 O 6.009092 4.925777 3.959796 4.507219 5.747263 19 O 4.866796 4.226102 3.096208 2.762101 3.747710 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491703 0.000000 9 H 2.131688 4.304912 5.010193 0.000000 10 H 1.088087 2.459210 4.306223 2.495129 0.000000 11 C 3.675045 5.300536 4.653690 2.633864 4.572051 12 H 4.608042 6.009613 4.935300 3.713868 5.565337 13 H 4.037580 5.926443 5.604532 2.427462 4.756780 14 C 4.224750 4.577938 2.643582 4.656931 5.310737 15 H 4.934465 5.561667 3.712683 4.943271 6.017198 16 H 4.880390 4.766034 2.440551 5.609985 5.938744 17 S 5.080733 5.753868 4.271421 5.045321 6.049690 18 O 6.373075 6.850704 5.004482 6.359123 7.378645 19 O 4.660559 5.854657 4.849689 4.082103 5.556210 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.082212 1.800337 0.000000 14 C 2.935934 2.709045 4.014197 0.000000 15 H 2.725781 2.119564 3.752883 1.082376 0.000000 16 H 4.016321 3.734746 5.093034 1.081405 1.794996 17 S 3.307779 3.061630 4.043491 2.566096 2.614558 18 O 4.318657 3.758702 5.077735 3.077395 2.856819 19 O 2.374029 2.332422 2.839506 3.087785 2.967188 16 17 18 19 16 H 0.000000 17 S 3.009457 0.000000 18 O 3.184940 1.419429 0.000000 19 O 3.881564 1.425485 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993358 0.6659377 0.5787953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031050894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.737372453165E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=9.27D-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 -0.000065649 -0.000152678 -0.000457793 2 6 0.000081457 0.000013929 -0.000038333 3 6 0.000553105 0.000146059 0.000648887 4 6 0.000837362 0.000193811 0.000728494 5 6 0.000734695 -0.000038819 0.000345483 6 6 0.000227436 -0.000180671 -0.000280205 7 1 -0.000037885 -0.000017428 -0.000080047 8 1 -0.000013175 0.000005255 -0.000019299 9 1 0.000083901 -0.000007530 0.000037985 10 1 0.000001698 -0.000029078 -0.000057849 11 6 0.001823446 0.000477563 0.001972857 12 1 0.000115877 0.000052121 0.000065450 13 1 0.000248843 0.000001651 0.000321532 14 6 0.001363498 0.000134748 0.002139997 15 1 0.000089534 0.000037953 0.000090060 16 1 0.000138260 0.000016859 0.000256235 17 16 -0.003574632 0.000547031 -0.002993931 18 8 -0.000329365 -0.001391710 -0.000309366 19 8 -0.002278404 0.000190935 -0.002370156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574632 RMS 0.000958121 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520923 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 = 2.15401 # 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 2.763824 -1.148327 -0.450048 2 6 0 1.620157 -1.557344 0.135993 3 6 0 0.649588 -0.605831 0.697011 4 6 0 0.965193 0.835346 0.568820 5 6 0 2.212841 1.198717 -0.116772 6 6 0 3.067183 0.268618 -0.588369 7 1 0 3.493581 -1.856593 -0.841691 8 1 0 1.380377 -2.615317 0.238782 9 1 0 2.416926 2.265155 -0.221784 10 1 0 3.996908 0.537975 -1.085414 11 6 0 0.129728 1.803408 0.998209 12 1 0 -0.783912 1.622694 1.547837 13 1 0 0.308343 2.856175 0.823010 14 6 0 -0.495391 -1.056020 1.255472 15 1 0 -1.173447 -0.440478 1.831909 16 1 0 -0.752453 -2.104982 1.308354 17 16 0 -2.005845 -0.153612 -0.648584 18 8 0 -3.222012 -0.696773 -0.160272 19 8 0 -1.515888 1.183289 -0.646009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864983 2.518191 1.480889 0.000000 5 C 2.433777 2.830378 2.522380 1.469252 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 1.089757 2.134276 3.467032 3.953332 3.391272 8 H 2.130839 1.089664 2.186792 3.491186 3.919984 9 H 3.438648 3.921014 3.494315 2.185621 1.090857 10 H 2.183529 3.395753 3.961045 3.466442 2.134887 11 C 4.212915 3.776168 2.483024 1.348895 2.438892 12 H 4.925092 4.229124 2.783011 2.153545 3.454159 13 H 4.866837 4.655320 3.481065 2.140050 2.693969 14 C 3.679647 2.445424 1.351120 2.486375 3.781721 15 H 4.605484 3.453656 2.153785 2.792293 4.236894 16 H 4.046155 2.702520 2.141708 3.484644 4.662444 17 S 4.876333 3.966600 3.011056 3.359640 4.461943 18 O 6.009834 4.926962 3.966421 4.517925 5.756076 19 O 4.877579 4.237614 3.113510 2.784356 3.766133 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010546 0.000000 10 H 1.088115 2.459003 4.306156 2.495065 0.000000 11 C 3.674432 5.300599 4.654673 2.633035 4.571421 12 H 4.607367 6.009346 4.935434 3.713446 5.564788 13 H 4.037157 5.926817 5.606051 2.426319 4.756222 14 C 4.224493 4.577216 2.642644 4.657690 5.310491 15 H 4.933914 5.561895 3.713488 4.942559 6.016703 16 H 4.880692 4.765836 2.439956 5.611095 5.939004 17 S 5.090925 5.760307 4.279476 5.059002 6.058231 18 O 6.377243 6.848994 5.002203 6.369806 7.381958 19 O 4.673809 5.862931 4.858046 4.100907 5.567803 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.082090 1.799965 0.000000 14 C 2.938244 2.710023 4.017248 0.000000 15 H 2.725499 2.118753 3.752533 1.082096 0.000000 16 H 4.018699 3.735493 5.096463 1.081295 1.794970 17 S 3.332045 3.077767 4.071839 2.592536 2.632114 18 O 4.339026 3.773844 5.104282 3.093195 2.868988 19 O 2.407499 2.354109 2.878261 3.109911 2.982275 16 17 18 19 16 H 0.000000 17 S 3.034542 0.000000 18 O 3.199787 1.418638 0.000000 19 O 3.900653 1.423857 2.584847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863361 0.6624815 0.5769829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091785617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783978512789E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.89D-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=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 -0.000085391 -0.000149399 -0.000466960 2 6 0.000076138 0.000023427 -0.000019433 3 6 0.000555919 0.000155897 0.000644563 4 6 0.000833134 0.000179495 0.000714278 5 6 0.000738267 -0.000047102 0.000366808 6 6 0.000225141 -0.000182382 -0.000264639 7 1 -0.000041942 -0.000016981 -0.000082168 8 1 -0.000013822 0.000006441 -0.000015893 9 1 0.000085712 -0.000008539 0.000043560 10 1 0.000002519 -0.000028789 -0.000054096 11 6 0.001666726 0.000408497 0.001772304 12 1 0.000110179 0.000044814 0.000073656 13 1 0.000219428 0.000000383 0.000278585 14 6 0.001245320 0.000202185 0.001936920 15 1 0.000086905 0.000041986 0.000090928 16 1 0.000122968 0.000023171 0.000230414 17 16 -0.003386833 0.000508448 -0.002785558 18 8 -0.000290619 -0.001365583 -0.000308385 19 8 -0.002149750 0.000204031 -0.002154886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386833 RMS 0.000894410 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716879 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42329 # 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 2.763056 -1.149520 -0.453479 2 6 0 1.620828 -1.557195 0.135821 3 6 0 0.653437 -0.604783 0.701821 4 6 0 0.971092 0.836892 0.574106 5 6 0 2.218383 1.198371 -0.114069 6 6 0 3.068845 0.267350 -0.590268 7 1 0 3.490050 -1.858348 -0.849125 8 1 0 1.379172 -2.614865 0.237510 9 1 0 2.424482 2.264550 -0.217737 10 1 0 3.997446 0.535454 -1.090139 11 6 0 0.141769 1.805972 1.010699 12 1 0 -0.775782 1.625544 1.553613 13 1 0 0.326618 2.859101 0.845110 14 6 0 -0.486383 -1.054361 1.269183 15 1 0 -1.166955 -0.435795 1.838910 16 1 0 -0.742848 -2.103106 1.326949 17 16 0 -2.014842 -0.152109 -0.656044 18 8 0 -3.223682 -0.704326 -0.161913 19 8 0 -1.527564 1.184219 -0.657367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865815 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439861 2.874771 2.465910 1.347906 7 H 1.089722 2.134198 3.467454 3.954119 3.391310 8 H 2.130689 1.089680 2.186940 3.492055 3.920287 9 H 3.438907 3.921301 3.495033 2.185764 1.090853 10 H 2.183619 3.395655 3.961523 3.466900 2.134769 11 C 4.213063 3.776761 2.483737 1.348150 2.438567 12 H 4.924711 4.228913 2.782548 2.152435 3.453790 13 H 4.867403 4.656366 3.482217 2.139655 2.693849 14 C 3.679059 2.444932 1.350263 2.486806 3.782056 15 H 4.605371 3.453953 2.152987 2.791184 4.236171 16 H 4.046062 2.702549 2.141347 3.485391 4.663172 17 S 4.885097 3.977363 3.027940 3.377453 4.476352 18 O 6.010345 4.928013 3.973411 4.529150 5.765294 19 O 4.888490 4.249338 3.131243 2.807213 3.785167 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010849 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 C 3.673994 5.300677 4.655404 2.632514 4.570994 12 H 4.606742 6.008992 4.935283 3.713179 5.564300 13 H 4.036991 5.927231 5.607259 2.425731 4.755997 14 C 4.224231 4.576641 2.641934 4.658244 5.310239 15 H 4.933287 5.562094 3.714241 4.941668 6.016120 16 H 4.880962 4.765777 2.439619 5.611992 5.939251 17 S 5.101387 5.766487 4.287532 5.073455 6.067025 18 O 6.381500 6.846767 4.999596 6.381151 7.385347 19 O 4.687444 5.871153 4.866514 4.120565 5.579778 11 12 13 14 15 11 C 0.000000 12 H 1.081299 0.000000 13 H 1.081975 1.799701 0.000000 14 C 2.939880 2.710451 4.019452 0.000000 15 H 2.724741 2.117435 3.751632 1.081846 0.000000 16 H 4.020380 3.735678 5.098963 1.081192 1.794964 17 S 3.356051 3.094818 4.099180 2.618539 2.650318 18 O 4.359228 3.789925 5.129984 3.108595 2.881931 19 O 2.440428 2.376631 2.915588 3.131596 2.997646 16 17 18 19 16 H 0.000000 17 S 3.058859 0.000000 18 O 3.213695 1.417887 0.000000 19 O 3.919158 1.422397 2.586289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736369 0.6589919 0.5751392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180006070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.827117620213E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=9.44D-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=6.42D-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=5.40D-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 -0.000101664 -0.000144632 -0.000465744 2 6 0.000069940 0.000030365 -0.000003686 3 6 0.000549169 0.000161362 0.000629806 4 6 0.000817766 0.000165973 0.000691687 5 6 0.000732165 -0.000053562 0.000378995 6 6 0.000219836 -0.000181062 -0.000245731 7 1 -0.000044976 -0.000016064 -0.000082262 8 1 -0.000014167 0.000007306 -0.000012758 9 1 0.000086253 -0.000009514 0.000047531 10 1 0.000003223 -0.000028223 -0.000049872 11 6 0.001519156 0.000354384 0.001580223 12 1 0.000104136 0.000039145 0.000077748 13 1 0.000193090 0.000000697 0.000238927 14 6 0.001126525 0.000249010 0.001735805 15 1 0.000083051 0.000044119 0.000089480 16 1 0.000107731 0.000027289 0.000204128 17 16 -0.003174666 0.000461387 -0.002567882 18 8 -0.000250657 -0.001319934 -0.000304001 19 8 -0.002025910 0.000211954 -0.001942393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174666 RMS 0.000828896 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100813 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 = 2.69257 # 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 2.762130 -1.150752 -0.457167 2 6 0 1.621475 -1.556989 0.135762 3 6 0 0.657565 -0.603581 0.706877 4 6 0 0.977377 0.838421 0.579626 5 6 0 2.224283 1.197969 -0.111049 6 6 0 3.070619 0.265960 -0.592179 7 1 0 3.486059 -1.860222 -0.857166 8 1 0 1.377843 -2.614320 0.236398 9 1 0 2.432679 2.263856 -0.213039 10 1 0 3.998101 0.532766 -1.094865 11 6 0 0.153646 1.808428 1.022768 12 1 0 -0.767136 1.628358 1.560096 13 1 0 0.344108 2.861757 0.865736 14 6 0 -0.477592 -1.052251 1.282491 15 1 0 -1.160107 -0.430791 1.846294 16 1 0 -0.733746 -2.100715 1.344777 17 16 0 -2.023952 -0.150641 -0.663493 18 8 0 -3.225272 -0.712221 -0.163651 19 8 0 -1.539501 1.185305 -0.668451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866548 2.519894 1.482512 0.000000 5 C 2.434250 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347744 7 H 1.089688 2.134135 3.467818 3.954811 3.391357 8 H 2.130567 1.089694 2.187059 3.492793 3.920552 9 H 3.439140 3.921552 3.495636 2.185884 1.090846 10 H 2.183693 3.395567 3.961911 3.467293 2.134671 11 C 4.213211 3.777213 2.484252 1.347524 2.438388 12 H 4.924279 4.228549 2.781961 2.151429 3.453483 13 H 4.867970 4.657236 3.483110 2.139340 2.693948 14 C 3.678575 2.444551 1.349525 2.487085 3.782270 15 H 4.605239 3.454192 2.152222 2.790015 4.235344 16 H 4.046057 2.702669 2.141044 3.485960 4.663762 17 S 4.893811 3.988203 3.045259 3.395815 4.491263 18 O 6.010611 4.928918 3.980708 4.540837 5.774880 19 O 4.899576 4.261303 3.149403 2.830671 3.804856 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442098 2.491811 0.000000 9 H 2.131268 4.304942 5.011115 0.000000 10 H 1.088165 2.458674 4.306062 2.494962 0.000000 11 C 3.673689 5.300766 4.655936 2.632228 4.570724 12 H 4.606167 6.008578 4.934920 3.713041 5.563867 13 H 4.037021 5.927675 5.608217 2.425566 4.756029 14 C 4.223963 4.576186 2.641403 4.658632 5.309984 15 H 4.932611 5.562269 3.714937 4.940656 6.015477 16 H 4.881202 4.765831 2.439488 5.612710 5.939482 17 S 5.112074 5.772383 4.295548 5.088641 6.076039 18 O 6.385821 6.844036 4.996668 6.393111 7.388793 19 O 4.701513 5.879380 4.875121 4.141121 5.592198 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.081867 1.799520 0.000000 14 C 2.940987 2.710455 4.020987 0.000000 15 H 2.723645 2.115758 3.750337 1.081626 0.000000 16 H 4.021511 3.735433 5.100723 1.081097 1.794979 17 S 3.379846 3.112679 4.125626 2.644047 2.669034 18 O 4.379308 3.806842 5.154942 3.123570 2.895512 19 O 2.472904 2.399847 2.951644 3.152854 3.013246 16 17 18 19 16 H 0.000000 17 S 3.082300 0.000000 18 O 3.226604 1.417174 0.000000 19 O 3.937037 1.421080 2.587904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612340 0.6554801 0.5732639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297514894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.866854733192E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=9.78D-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 -0.000113713 -0.000138800 -0.000455159 2 6 0.000062917 0.000035442 0.000008096 3 6 0.000534099 0.000163418 0.000606014 4 6 0.000793577 0.000153679 0.000662552 5 6 0.000718284 -0.000058661 0.000382810 6 6 0.000212762 -0.000177495 -0.000224615 7 1 -0.000046938 -0.000014836 -0.000080501 8 1 -0.000014339 0.000007931 -0.000010101 9 1 0.000085665 -0.000010475 0.000049926 10 1 0.000003827 -0.000027457 -0.000045430 11 6 0.001385057 0.000313505 0.001403325 12 1 0.000098100 0.000035026 0.000078707 13 1 0.000170428 0.000001823 0.000203914 14 6 0.001012568 0.000278244 0.001545111 15 1 0.000078447 0.000044689 0.000086484 16 1 0.000093416 0.000029579 0.000178929 17 16 -0.002952413 0.000409595 -0.002352537 18 8 -0.000211669 -0.001261225 -0.000296725 19 8 -0.001910074 0.000216017 -0.001740800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952413 RMS 0.000764570 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 = 0.005658908 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 = 2.96185 # 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 2.761057 -1.152022 -0.461063 2 6 0 1.622085 -1.556729 0.135798 3 6 0 0.661925 -0.602238 0.712130 4 6 0 0.984008 0.839947 0.585349 5 6 0 2.230522 1.197510 -0.107739 6 6 0 3.072502 0.264454 -0.594079 7 1 0 3.481652 -1.862202 -0.865706 8 1 0 1.376385 -2.613690 0.235426 9 1 0 2.441486 2.263070 -0.207753 10 1 0 3.998881 0.529915 -1.099551 11 6 0 0.165418 1.810839 1.034432 12 1 0 -0.758027 1.631218 1.567151 13 1 0 0.360964 2.864235 0.884974 14 6 0 -0.469028 -1.049756 1.295369 15 1 0 -1.152972 -0.425527 1.853987 16 1 0 -0.725166 -2.097881 1.361756 17 16 0 -2.033139 -0.149227 -0.670914 18 8 0 -3.226769 -0.720414 -0.165479 19 8 0 -1.551751 1.186540 -0.679248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520574 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 1.089655 2.134084 3.468132 3.955425 3.391412 8 H 2.130466 1.089706 2.187153 3.493423 3.920785 9 H 3.439352 3.921773 3.496142 2.185985 1.090838 10 H 2.183755 3.395487 3.962226 3.467632 2.134589 11 C 4.213358 3.777556 2.484619 1.346995 2.438315 12 H 4.923822 4.228086 2.781303 2.150519 3.453229 13 H 4.868530 4.657962 3.483803 2.139090 2.694198 14 C 3.678173 2.444254 1.348886 2.487251 3.782392 15 H 4.605092 3.454379 2.151491 2.788826 4.234460 16 H 4.046118 2.702852 2.140790 3.486390 4.664237 17 S 4.902443 3.999063 3.062907 3.414650 4.506625 18 O 6.010634 4.929663 3.988246 4.552924 5.784790 19 O 4.910885 4.273530 3.167968 2.854717 3.825223 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491861 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 C 3.673485 5.300864 4.656318 2.632113 4.570568 12 H 4.605640 6.008132 4.934414 3.713005 5.563484 13 H 4.037190 5.928135 5.608980 2.425701 4.756242 14 C 4.223695 4.575826 2.641006 4.658893 5.309728 15 H 4.931910 5.562419 3.715567 4.939580 6.014803 16 H 4.881414 4.765968 2.439507 5.613282 5.939694 17 S 5.122949 5.777987 4.303473 5.104504 6.085247 18 O 6.390187 6.840827 4.993421 6.405628 7.392282 19 O 4.716060 5.887677 4.883887 4.162591 5.605117 11 12 13 14 15 11 C 0.000000 12 H 1.081113 0.000000 13 H 1.081767 1.799400 0.000000 14 C 2.941702 2.710167 4.022019 0.000000 15 H 2.722344 2.113872 3.748803 1.081432 0.000000 16 H 4.022234 3.734895 5.101920 1.081008 1.795014 17 S 3.403486 3.131266 4.151321 2.669019 2.688153 18 O 4.399314 3.824508 5.179284 3.138101 2.909611 19 O 2.505019 2.423643 2.986626 3.173708 3.029038 16 17 18 19 16 H 0.000000 17 S 3.104802 0.000000 18 O 3.238500 1.416500 0.000000 19 O 3.954284 1.419886 2.589617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491217 0.6519561 0.5713571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445121763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000475 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) = -0.903360471523E-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=9.90D-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 -0.000121300 -0.000132265 -0.000436673 2 6 0.000055064 0.000039166 0.000015656 3 6 0.000512352 0.000162946 0.000574985 4 6 0.000762838 0.000142738 0.000628520 5 6 0.000698264 -0.000062651 0.000379157 6 6 0.000204981 -0.000172391 -0.000202110 7 1 -0.000047848 -0.000013444 -0.000077177 8 1 -0.000014452 0.000008385 -0.000008042 9 1 0.000084100 -0.000011406 0.000050853 10 1 0.000004379 -0.000026560 -0.000040925 11 6 0.001265794 0.000283050 0.001244988 12 1 0.000092317 0.000032154 0.000077526 13 1 0.000151387 0.000003196 0.000173965 14 6 0.000906651 0.000293714 0.001369638 15 1 0.000073495 0.000044098 0.000082548 16 1 0.000080488 0.000030499 0.000155753 17 16 -0.002730536 0.000356527 -0.002146829 18 8 -0.000174883 -0.001194863 -0.000287117 19 8 -0.001803090 0.000217106 -0.001554715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730536 RMS 0.000703283 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 = 0.005379871 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23114 # 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 2.759853 -1.153326 -0.465110 2 6 0 1.622646 -1.556417 0.135906 3 6 0 0.666469 -0.600763 0.717527 4 6 0 0.990947 0.841477 0.591238 5 6 0 2.237076 1.196993 -0.104180 6 6 0 3.074498 0.262839 -0.595941 7 1 0 3.476885 -1.864277 -0.874617 8 1 0 1.374785 -2.612976 0.234559 9 1 0 2.450856 2.262188 -0.201961 10 1 0 3.999799 0.526902 -1.104157 11 6 0 0.177141 1.813254 1.045720 12 1 0 -0.748497 1.634192 1.574675 13 1 0 0.377339 2.866610 0.902955 14 6 0 -0.460696 -1.046936 1.307805 15 1 0 -1.145608 -0.420062 1.861932 16 1 0 -0.717108 -2.094671 1.377852 17 16 0 -2.042367 -0.147884 -0.678295 18 8 0 -3.228163 -0.728865 -0.167387 19 8 0 -1.564354 1.187916 -0.689751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 1.089625 2.134042 3.468404 3.955973 3.391470 8 H 2.130382 1.089717 2.187229 3.493966 3.920988 9 H 3.439544 3.921968 3.496568 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467926 2.134518 11 C 4.213503 3.777821 2.484881 1.346546 2.438315 12 H 4.923362 4.227571 2.780621 2.149700 3.453019 13 H 4.869072 4.658575 3.484345 2.138889 2.694543 14 C 3.677837 2.444020 1.348332 2.487336 3.782445 15 H 4.604935 3.454518 2.150799 2.787653 4.233557 16 H 4.046220 2.703071 2.140578 3.486715 4.664619 17 S 4.910975 4.009889 3.080781 3.433882 4.522382 18 O 6.010420 4.930231 3.995953 4.565346 5.794977 19 O 4.922463 4.286029 3.186907 2.879325 3.846277 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304987 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494875 0.000000 11 C 3.673352 5.300966 4.656592 2.632115 4.570491 12 H 4.605157 6.007675 4.933829 3.713041 5.563141 13 H 4.037447 5.928595 5.609591 2.426033 4.756569 14 C 4.223429 4.575539 2.640706 4.659059 5.309477 15 H 4.931205 5.562543 3.716126 4.938489 6.014119 16 H 4.881597 4.766159 2.439626 5.613736 5.939884 17 S 5.133984 5.783311 4.311253 5.120976 6.094626 18 O 6.394582 6.837178 4.989846 6.418633 7.395805 19 O 4.731122 5.896113 4.892818 4.184962 5.618582 11 12 13 14 15 11 C 0.000000 12 H 1.081047 0.000000 13 H 1.081675 1.799325 0.000000 14 C 2.942144 2.709703 4.022691 0.000000 15 H 2.720950 2.111912 3.747161 1.081263 0.000000 16 H 4.022670 3.734186 5.102710 1.080927 1.795066 17 S 3.427027 3.150519 4.176423 2.693431 2.707584 18 O 4.419287 3.842859 5.203146 3.152179 2.924129 19 O 2.536871 2.447940 3.020744 3.194190 3.045000 16 17 18 19 16 H 0.000000 17 S 3.126345 0.000000 18 O 3.249398 1.415867 0.000000 19 O 3.970918 1.418799 2.591366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372950 0.6484285 0.5694191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623225765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000107 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) = -0.936860701955E-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=9.97D-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=9.99D-06 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 -0.000124622 -0.000125332 -0.000412055 2 6 0.000046431 0.000041881 0.000019231 3 6 0.000485752 0.000160646 0.000538754 4 6 0.000727638 0.000133121 0.000591190 5 6 0.000673499 -0.000065647 0.000369093 6 6 0.000197275 -0.000166360 -0.000178897 7 1 -0.000047784 -0.000012018 -0.000072657 8 1 -0.000014578 0.000008719 -0.000006612 9 1 0.000081718 -0.000012263 0.000050481 10 1 0.000004929 -0.000025592 -0.000036456 11 6 0.001160983 0.000260025 0.001106206 12 1 0.000086927 0.000030157 0.000075055 13 1 0.000135560 0.000004463 0.000148894 14 6 0.000810346 0.000299199 0.001211583 15 1 0.000068511 0.000042724 0.000078106 16 1 0.000069120 0.000030486 0.000135054 17 16 -0.002516264 0.000305027 -0.001954937 18 8 -0.000140903 -0.001125133 -0.000275736 19 8 -0.001704538 0.000215895 -0.001386297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516264 RMS 0.000646079 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 = 0.005244885 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 = 3.50043 # 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 2.758542 -1.154661 -0.469248 2 6 0 1.623142 -1.556055 0.136054 3 6 0 0.671148 -0.599167 0.723009 4 6 0 0.998152 0.843019 0.597248 5 6 0 2.243914 1.196417 -0.100416 6 6 0 3.076611 0.261121 -0.597738 7 1 0 3.471823 -1.866439 -0.883762 8 1 0 1.373023 -2.612182 0.233747 9 1 0 2.460730 2.261209 -0.195763 10 1 0 4.000871 0.523732 -1.108635 11 6 0 0.188864 1.815712 1.056673 12 1 0 -0.738569 1.637331 1.582597 13 1 0 0.393378 2.868937 0.919831 14 6 0 -0.452596 -1.043839 1.319799 15 1 0 -1.138058 -0.414439 1.870082 16 1 0 -0.709555 -2.091144 1.393066 17 16 0 -2.051611 -0.146624 -0.685624 18 8 0 -3.229443 -0.737541 -0.169364 19 8 0 -1.577337 1.189430 -0.699957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 1.089595 2.134007 3.468641 3.956463 3.391531 8 H 2.130313 1.089728 2.187289 3.494435 3.921166 9 H 3.439717 3.922137 3.496927 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134458 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 4.922914 4.227042 2.779950 2.148964 3.452846 13 H 4.869588 4.659097 3.484773 2.138728 2.694941 14 C 3.677551 2.443830 1.347847 2.487365 3.782449 15 H 4.604768 3.454615 2.150146 2.786522 4.232665 16 H 4.046345 2.703307 2.140400 3.486962 4.664925 17 S 4.919403 4.020629 3.098783 3.453435 4.538476 18 O 6.009982 4.930601 4.003759 4.578038 5.805393 19 O 4.934353 4.298798 3.206181 2.904460 3.868004 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491971 0.000000 9 H 2.131020 4.305012 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 C 3.673270 5.301070 4.656789 2.632193 4.570466 12 H 4.604717 6.007224 4.933212 3.713126 5.562834 13 H 4.037755 5.929044 5.610087 2.426485 4.756959 14 C 4.223171 4.575305 2.640472 4.659156 5.309231 15 H 4.930513 5.562640 3.716610 4.937417 6.013444 16 H 4.881752 4.766378 2.439801 5.614095 5.940050 17 S 5.145157 5.788380 4.318835 5.137981 6.104166 18 O 6.398996 6.833136 4.985927 6.432050 7.399356 19 O 4.746729 5.904755 4.901905 4.208195 5.632634 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.081589 1.799283 0.000000 14 C 2.942403 2.709154 4.023116 0.000000 15 H 2.719546 2.109977 3.745509 1.081117 0.000000 16 H 4.022915 3.733402 5.103217 1.080854 1.795132 17 S 3.450521 3.170395 4.201080 2.717272 2.727258 18 O 4.439267 3.861844 5.226650 3.165803 2.938983 19 O 2.568549 2.472691 3.054207 3.214335 3.061121 16 17 18 19 16 H 0.000000 17 S 3.146939 0.000000 18 O 3.259335 1.415272 0.000000 19 O 3.986974 1.417809 2.593106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257493 0.6449044 0.5674510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832191280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.967603891638E-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 -0.000124173 -0.000118252 -0.000383187 2 6 0.000037222 0.000043785 0.000019464 3 6 0.000456074 0.000157060 0.000499405 4 6 0.000689778 0.000124670 0.000552038 5 6 0.000645210 -0.000067697 0.000353843 6 6 0.000190099 -0.000159886 -0.000155630 7 1 -0.000046877 -0.000010652 -0.000067340 8 1 -0.000014755 0.000008974 -0.000005766 9 1 0.000078681 -0.000012998 0.000049025 10 1 0.000005506 -0.000024598 -0.000032105 11 6 0.001069267 0.000241859 0.000986358 12 1 0.000081997 0.000028691 0.000071944 13 1 0.000122425 0.000005453 0.000128208 14 6 0.000724125 0.000297885 0.001071314 15 1 0.000063702 0.000040895 0.000073504 16 1 0.000059292 0.000029903 0.000116947 17 16 -0.002314237 0.000257235 -0.001778841 18 8 -0.000109828 -0.001055136 -0.000263152 19 8 -0.001613508 0.000212809 -0.001236029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314237 RMS 0.000593441 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 = 0.005230907 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 = 3.76972 # 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 2.757151 -1.156027 -0.473417 2 6 0 1.623557 -1.555644 0.136214 3 6 0 0.675917 -0.597458 0.728518 4 6 0 1.005585 0.844578 0.603336 5 6 0 2.251001 1.195785 -0.096498 6 6 0 3.078847 0.259305 -0.599443 7 1 0 3.466536 -1.868678 -0.893009 8 1 0 1.371078 -2.611308 0.232938 9 1 0 2.471040 2.260131 -0.189268 10 1 0 4.002114 0.520409 -1.112940 11 6 0 0.200628 1.818234 1.067336 12 1 0 -0.728260 1.640665 1.590877 13 1 0 0.409204 2.871254 0.935761 14 6 0 -0.444723 -1.040506 1.331361 15 1 0 -1.130357 -0.408692 1.878404 16 1 0 -0.702484 -2.087347 1.407426 17 16 0 -2.060848 -0.145454 -0.692897 18 8 0 -3.230598 -0.746411 -0.171398 19 8 0 -1.590717 1.191074 -0.709874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 1.089567 2.133978 3.468848 3.956904 3.391591 8 H 2.130253 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922283 3.497229 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 4.922488 4.226521 2.779311 2.148304 3.452702 13 H 4.870075 4.659544 3.485118 2.138596 2.695361 14 C 3.677305 2.443671 1.347422 2.487359 3.782421 15 H 4.604594 3.454673 2.149533 2.785450 4.231803 16 H 4.046480 2.703544 2.140251 3.487153 4.665170 17 S 4.927732 4.031240 3.116827 3.473239 4.554849 18 O 6.009337 4.930750 4.011595 4.590937 5.815983 19 O 4.946590 4.311830 3.225747 2.930079 3.890378 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 C 3.673222 5.301173 4.656933 2.632318 4.570476 12 H 4.604316 6.006788 4.932595 3.713244 5.562557 13 H 4.038084 5.929472 5.610495 2.427000 4.757378 14 C 4.222921 4.575111 2.640282 4.659205 5.308995 15 H 4.929842 5.562707 3.717022 4.936390 6.012788 16 H 4.881881 4.766607 2.440003 5.614379 5.940191 17 S 5.156455 5.793231 4.326167 5.155433 6.113863 18 O 6.403420 6.828749 4.981641 6.445797 7.402935 19 O 4.762900 5.913665 4.911134 4.232231 5.647301 11 12 13 14 15 11 C 0.000000 12 H 1.080953 0.000000 13 H 1.081511 1.799265 0.000000 14 C 2.942547 2.708582 4.023376 0.000000 15 H 2.718189 2.108131 3.743911 1.080989 0.000000 16 H 4.023038 3.732611 5.103532 1.080787 1.795209 17 S 3.474013 3.190867 4.225425 2.740547 2.747124 18 O 4.459281 3.881422 5.249901 3.178973 2.954108 19 O 2.600139 2.497883 3.087200 3.234176 3.077396 16 17 18 19 16 H 0.000000 17 S 3.166616 0.000000 18 O 3.268356 1.414718 0.000000 19 O 4.002494 1.416905 2.594806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144806 0.6413896 0.5654543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072562103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.995840750846E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=6.00D-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=2.43D-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 -0.000120652 -0.000111214 -0.000351892 2 6 0.000027732 0.000045021 0.000017228 3 6 0.000424919 0.000152558 0.000458864 4 6 0.000650734 0.000117192 0.000512435 5 6 0.000614455 -0.000068848 0.000334725 6 6 0.000183599 -0.000153328 -0.000132966 7 1 -0.000045289 -0.000009407 -0.000061596 8 1 -0.000014974 0.000009177 -0.000005392 9 1 0.000075153 -0.000013563 0.000046729 10 1 0.000006108 -0.000023608 -0.000027952 11 6 0.000988917 0.000226620 0.000883826 12 1 0.000077534 0.000027495 0.000068626 13 1 0.000111452 0.000006106 0.000111266 14 6 0.000647727 0.000292194 0.000948126 15 1 0.000059200 0.000038835 0.000068924 16 1 0.000050892 0.000029004 0.000101330 17 16 -0.002127003 0.000214512 -0.001619096 18 8 -0.000081531 -0.000986947 -0.000249878 19 8 -0.001528972 0.000208202 -0.001103305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127003 RMS 0.000545479 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 = 0.005308624 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 = 4.03901 # 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 2.755705 -1.157420 -0.477563 2 6 0 1.623879 -1.555185 0.136358 3 6 0 0.680737 -0.595642 0.734006 4 6 0 1.013207 0.846154 0.609462 5 6 0 2.258299 1.195096 -0.092478 6 6 0 3.081212 0.257396 -0.601031 7 1 0 3.461091 -1.870988 -0.902238 8 1 0 1.368931 -2.610357 0.232082 9 1 0 2.481713 2.258956 -0.182587 10 1 0 4.003545 0.516938 -1.117029 11 6 0 0.212466 1.820832 1.077761 12 1 0 -0.717579 1.644203 1.599498 13 1 0 0.424916 2.873582 0.950900 14 6 0 -0.437071 -1.036969 1.342506 15 1 0 -1.122527 -0.402842 1.886872 16 1 0 -0.695867 -2.083315 1.420978 17 16 0 -2.070063 -0.144374 -0.700108 18 8 0 -3.231617 -0.755452 -0.173476 19 8 0 -1.604498 1.192844 -0.719512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957301 3.391650 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922406 3.497483 2.186289 1.090794 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 4.922090 4.226024 2.778717 2.147714 3.452583 13 H 4.870529 4.659932 3.485399 2.138488 2.695783 14 C 3.677089 2.443534 1.347047 2.487330 3.782369 15 H 4.604414 3.454698 2.148961 2.784444 4.230983 16 H 4.046615 2.703774 2.140126 3.487303 4.665365 17 S 4.935973 4.041691 3.134840 3.493232 4.571446 18 O 6.008500 4.930659 4.019399 4.603983 5.826695 19 O 4.959199 4.325111 3.245565 2.956137 3.913359 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492083 0.000000 9 H 2.130901 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 C 3.673198 5.301274 4.657040 2.632473 4.570506 12 H 4.603952 6.006374 4.932000 3.713383 5.562307 13 H 4.038419 5.929875 5.610833 2.427544 4.757802 14 C 4.222681 4.574946 2.640120 4.659220 5.308767 15 H 4.929199 5.562745 3.717366 4.935420 6.012157 16 H 4.881985 4.766835 2.440213 5.614601 5.940309 17 S 5.167869 5.797906 4.333213 5.173247 6.123714 18 O 6.407844 6.824064 4.976966 6.459789 7.406539 19 O 4.779642 5.922892 4.920482 4.256994 5.662597 11 12 13 14 15 11 C 0.000000 12 H 1.080921 0.000000 13 H 1.081439 1.799263 0.000000 14 C 2.942621 2.708027 4.023529 0.000000 15 H 2.716909 2.106409 3.742403 1.080879 0.000000 16 H 4.023087 3.731853 5.103719 1.080728 1.795294 17 S 3.497541 3.211916 4.249565 2.763270 2.767145 18 O 4.479346 3.901559 5.272982 3.191698 2.969448 19 O 2.631714 2.523520 3.119884 3.253747 3.093824 16 17 18 19 16 H 0.000000 17 S 3.185422 0.000000 18 O 3.276511 1.414201 0.000000 19 O 4.017527 1.416079 2.596445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034842 0.6378890 0.5634312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345130896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.102181208221E-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=5.58D-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 -0.000114873 -0.000104384 -0.000319778 2 6 0.000018388 0.000045675 0.000013493 3 6 0.000393559 0.000147419 0.000418772 4 6 0.000611635 0.000110493 0.000473524 5 6 0.000582186 -0.000069176 0.000313090 6 6 0.000177668 -0.000146877 -0.000111589 7 1 -0.000043196 -0.000008313 -0.000055737 8 1 -0.000015203 0.000009343 -0.000005352 9 1 0.000071294 -0.000013933 0.000043851 10 1 0.000006713 -0.000022640 -0.000024066 11 6 0.000918149 0.000213007 0.000796481 12 1 0.000073497 0.000026394 0.000065331 13 1 0.000102185 0.000006439 0.000097415 14 6 0.000580496 0.000283795 0.000840691 15 1 0.000055066 0.000036683 0.000064478 16 1 0.000043755 0.000027956 0.000087983 17 16 -0.001955616 0.000177517 -0.001475392 18 8 -0.000055736 -0.000921774 -0.000236354 19 8 -0.001449967 0.000202376 -0.000986842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955616 RMS 0.000502057 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 = 0.005448635 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30831 # 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 2.754230 -1.158838 -0.481637 2 6 0 1.624097 -1.554679 0.136465 3 6 0 0.685574 -0.593731 0.739431 4 6 0 1.020985 0.847748 0.615590 5 6 0 2.265772 1.194354 -0.088403 6 6 0 3.083707 0.255400 -0.602486 7 1 0 3.455548 -1.873363 -0.911344 8 1 0 1.366567 -2.609329 0.231139 9 1 0 2.492673 2.257687 -0.175821 10 1 0 4.005174 0.513324 -1.120872 11 6 0 0.224398 1.823507 1.087996 12 1 0 -0.706533 1.647939 1.608456 13 1 0 0.440587 2.875931 0.965385 14 6 0 -0.429631 -1.033253 1.353256 15 1 0 -1.114588 -0.396906 1.895466 16 1 0 -0.689676 -2.079078 1.433779 17 16 0 -2.079246 -0.143381 -0.707258 18 8 0 -3.232488 -0.764642 -0.175588 19 8 0 -1.618675 1.194732 -0.728884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957660 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921565 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963084 3.468793 2.134318 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 4.921724 4.225560 2.778174 2.147185 3.452487 13 H 4.870952 4.660269 3.485631 2.138397 2.696196 14 C 3.676897 2.443412 1.346716 2.487288 3.782302 15 H 4.604227 3.454695 2.148427 2.783508 4.230209 16 H 4.046746 2.703991 2.140021 3.487421 4.665519 17 S 4.944143 4.051960 3.152769 3.513359 4.588212 18 O 6.007482 4.930309 4.027118 4.617120 5.837476 19 O 4.972195 4.338625 3.265595 2.982585 3.936895 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492138 0.000000 9 H 2.130849 4.305078 5.012142 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 C 3.673192 5.301371 4.657122 2.632644 4.570551 12 H 4.603624 6.005987 4.931437 3.713537 5.562082 13 H 4.038748 5.930252 5.611117 2.428092 4.758220 14 C 4.222451 4.574802 2.639979 4.659208 5.308550 15 H 4.928584 5.562755 3.717651 4.934513 6.011553 16 H 4.882068 4.767054 2.440419 5.614774 5.940405 17 S 5.179391 5.802451 4.339944 5.191338 6.133718 18 O 6.412257 6.819122 4.971881 6.473943 7.410162 19 O 4.796949 5.932473 4.929928 4.282399 5.678525 11 12 13 14 15 11 C 0.000000 12 H 1.080896 0.000000 13 H 1.081373 1.799274 0.000000 14 C 2.942651 2.707507 4.023610 0.000000 15 H 2.715718 2.104822 3.741000 1.080784 0.000000 16 H 4.023092 3.731146 5.103822 1.080675 1.795385 17 S 3.521130 3.233527 4.273586 2.785466 2.787294 18 O 4.499469 3.922219 5.295948 3.203985 2.984961 19 O 2.663331 2.549619 3.152386 3.273080 3.110406 16 17 18 19 16 H 0.000000 17 S 3.203415 0.000000 18 O 3.283853 1.413720 0.000000 19 O 4.032119 1.415323 2.598013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927539 0.6344067 0.5613842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650927172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.104574191670E-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=5.50D-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=5.95D-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 -0.000107610 -0.000097842 -0.000288156 2 6 0.000009571 0.000045832 0.000009154 3 6 0.000363028 0.000141815 0.000380439 4 6 0.000573323 0.000104389 0.000436253 5 6 0.000549206 -0.000068792 0.000290146 6 6 0.000172051 -0.000140652 -0.000092041 7 1 -0.000040775 -0.000007373 -0.000050019 8 1 -0.000015390 0.000009479 -0.000005495 9 1 0.000067244 -0.000014102 0.000040619 10 1 0.000007266 -0.000021697 -0.000020532 11 6 0.000855299 0.000200230 0.000722010 12 1 0.000069838 0.000025297 0.000062164 13 1 0.000094235 0.000006499 0.000086048 14 6 0.000521554 0.000273749 0.000747391 15 1 0.000051310 0.000034521 0.000060232 16 1 0.000037717 0.000026851 0.000076636 17 16 -0.001799986 0.000146371 -0.001346917 18 8 -0.000032170 -0.000860177 -0.000222945 19 8 -0.001375712 0.000195602 -0.000884986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799986 RMS 0.000462890 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 = 0.005632659 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57761 # 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 2.752746 -1.160280 -0.485604 2 6 0 1.624208 -1.554130 0.136522 3 6 0 0.690404 -0.591731 0.744764 4 6 0 1.028888 0.849359 0.621694 5 6 0 2.273381 1.193560 -0.084318 6 6 0 3.086331 0.253321 -0.603797 7 1 0 3.449960 -1.875796 -0.920249 8 1 0 1.363981 -2.608227 0.230081 9 1 0 2.503851 2.256329 -0.169063 10 1 0 4.007004 0.509575 -1.124450 11 6 0 0.236440 1.826252 1.098082 12 1 0 -0.695130 1.651858 1.617752 13 1 0 0.456268 2.878302 0.979335 14 6 0 -0.422390 -1.029381 1.363635 15 1 0 -1.106553 -0.390896 1.904169 16 1 0 -0.683879 -2.074662 1.445888 17 16 0 -2.088389 -0.142468 -0.714349 18 8 0 -3.233199 -0.773962 -0.177722 19 8 0 -1.633236 1.196732 -0.738006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 1.089489 2.133918 3.469329 3.957985 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921662 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134282 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 4.921390 4.225131 2.777680 2.146712 3.452410 13 H 4.871346 4.660567 3.485825 2.138320 2.696594 14 C 3.676725 2.443303 1.346421 2.487237 3.782223 15 H 4.604037 3.454670 2.147931 2.782639 4.229484 16 H 4.046869 2.704193 2.139934 3.487516 4.665640 17 S 4.952258 4.062038 3.170575 3.533574 4.605100 18 O 6.006294 4.929687 4.034706 4.630294 5.848272 19 O 4.985584 4.352354 3.285805 3.009378 3.960931 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492192 0.000000 9 H 2.130803 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 C 3.673198 5.301465 4.657185 2.632826 4.570606 12 H 4.603329 6.005628 4.930912 3.713700 5.561883 13 H 4.039068 5.930604 5.611357 2.428634 4.758625 14 C 4.222231 4.574674 2.639852 4.659177 5.308341 15 H 4.928000 5.562740 3.717884 4.933670 6.010977 16 H 4.882131 4.767262 2.440617 5.614907 5.940481 17 S 5.191012 5.806904 4.346352 5.209629 6.143872 18 O 6.416643 6.813956 4.966376 6.488180 7.413791 19 O 4.814805 5.942434 4.939455 4.308356 5.695071 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 H 1.081312 1.799294 0.000000 14 C 2.942654 2.707029 4.023644 0.000000 15 H 2.714618 2.103365 3.739703 1.080703 0.000000 16 H 4.023070 3.730498 5.103868 1.080628 1.795479 17 S 3.544798 3.255683 4.297545 2.807167 2.807554 18 O 4.519644 3.943365 5.318833 3.215846 3.000605 19 O 2.695033 2.576195 3.184802 3.292206 3.127146 16 17 18 19 16 H 0.000000 17 S 3.220660 0.000000 18 O 3.290434 1.413274 0.000000 19 O 4.046318 1.414630 2.599507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822815 0.6309460 0.5593165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991111348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.106783397584E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000099598 -0.000091645 -0.000258013 2 6 0.000001657 0.000045557 0.000004971 3 6 0.000334024 0.000135866 0.000344765 4 6 0.000536371 0.000098711 0.000401286 5 6 0.000516195 -0.000067827 0.000266910 6 6 0.000166428 -0.000134660 -0.000074763 7 1 -0.000038182 -0.000006573 -0.000044611 8 1 -0.000015485 0.000009590 -0.000005691 9 1 0.000063126 -0.000014084 0.000037241 10 1 0.000007720 -0.000020779 -0.000017398 11 6 0.000798900 0.000187873 0.000658164 12 1 0.000066486 0.000024154 0.000059132 13 1 0.000087301 0.000006340 0.000076642 14 6 0.000469994 0.000262692 0.000666589 15 1 0.000047914 0.000032391 0.000056213 16 1 0.000032622 0.000025732 0.000067021 17 16 -0.001659371 0.000120806 -0.001232601 18 8 -0.000010559 -0.000802282 -0.000209942 19 8 -0.001305543 0.000188137 -0.000795915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659371 RMS 0.000427612 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 = 0.005848620 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 = 4.84691 # 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 2.751270 -1.161745 -0.489437 2 6 0 1.624211 -1.553541 0.136524 3 6 0 0.695209 -0.589654 0.749990 4 6 0 1.036890 0.850982 0.627753 5 6 0 2.281092 1.192717 -0.080258 6 6 0 3.089076 0.251166 -0.604965 7 1 0 3.444368 -1.878282 -0.928895 8 1 0 1.361177 -2.607054 0.228901 9 1 0 2.515180 2.254888 -0.162385 10 1 0 4.009027 0.505700 -1.127764 11 6 0 0.248595 1.829057 1.108055 12 1 0 -0.683384 1.655936 1.627386 13 1 0 0.471987 2.880692 0.992847 14 6 0 -0.415335 -1.025374 1.373671 15 1 0 -1.098434 -0.384824 1.912968 16 1 0 -0.678445 -2.070091 1.457369 17 16 0 -2.097490 -0.141624 -0.721388 18 8 0 -3.233738 -0.783396 -0.179869 19 8 0 -1.648162 1.198837 -0.746892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089775 2.187452 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090757 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 4.921089 4.224738 2.777233 2.146290 3.452353 13 H 4.871713 4.660829 3.485988 2.138254 2.696975 14 C 3.676569 2.443204 1.346157 2.487180 3.782137 15 H 4.603843 3.454627 2.147471 2.781834 4.228804 16 H 4.046985 2.704382 2.139860 3.487593 4.665734 17 S 4.960334 4.071926 3.188237 3.553841 4.622066 18 O 6.004939 4.928782 4.042128 4.643458 5.859035 19 O 4.999362 4.366283 3.306168 3.036470 3.985407 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492245 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457999 4.305913 2.494633 0.000000 11 C 3.673215 5.301556 4.657234 2.633014 4.570669 12 H 4.603067 6.005298 4.930424 3.713871 5.561710 13 H 4.039377 5.930933 5.611562 2.429163 4.759016 14 C 4.222020 4.574557 2.639736 4.659132 5.308140 15 H 4.927444 5.562702 3.718074 4.932888 6.010428 16 H 4.882178 4.767456 2.440803 5.615006 5.940539 17 S 5.202721 5.811302 4.352445 5.228048 6.154163 18 O 6.420981 6.808591 4.960450 6.502425 7.417406 19 O 4.833181 5.952785 4.949050 4.334779 5.712205 11 12 13 14 15 11 C 0.000000 12 H 1.080861 0.000000 13 H 1.081255 1.799319 0.000000 14 C 2.942640 2.706593 4.023645 0.000000 15 H 2.713603 2.102029 3.738507 1.080633 0.000000 16 H 4.023031 3.729908 5.103873 1.080586 1.795574 17 S 3.568552 3.278363 4.321482 2.828415 2.827913 18 O 4.539857 3.964949 5.341647 3.227295 3.016347 19 O 2.726846 2.603254 3.217197 3.311157 3.144048 16 17 18 19 16 H 0.000000 17 S 3.237230 0.000000 18 O 3.296309 1.412860 0.000000 19 O 4.060173 1.413995 2.600925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720556 0.6275099 0.5572314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366889174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.108827023354E-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=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-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 -0.000091428 -0.000085821 -0.000230000 2 6 -0.000005068 0.000044903 0.000001489 3 6 0.000307023 0.000129646 0.000312335 4 6 0.000501126 0.000093326 0.000368990 5 6 0.000483701 -0.000066431 0.000244163 6 6 0.000160501 -0.000128850 -0.000060000 7 1 -0.000035552 -0.000005891 -0.000039623 8 1 -0.000015452 0.000009665 -0.000005839 9 1 0.000059036 -0.000013909 0.000033870 10 1 0.000008026 -0.000019880 -0.000014697 11 6 0.000747680 0.000175738 0.000602905 12 1 0.000063375 0.000022954 0.000056200 13 1 0.000081147 0.000006021 0.000068759 14 6 0.000424924 0.000251001 0.000596739 15 1 0.000044845 0.000030306 0.000052436 16 1 0.000028332 0.000024617 0.000058880 17 16 -0.001532614 0.000100335 -0.001131243 18 8 0.000009316 -0.000747949 -0.000197566 19 8 -0.001238917 0.000180217 -0.000717799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532614 RMS 0.000395823 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 = 0.006096217 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 = 5.11621 # 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 2.749812 -1.163229 -0.493121 2 6 0 1.624114 -1.552915 0.136476 3 6 0 0.699979 -0.587511 0.755103 4 6 0 1.044968 0.852613 0.633756 5 6 0 2.288873 1.191829 -0.076251 6 6 0 3.091929 0.248940 -0.605995 7 1 0 3.438803 -1.880813 -0.937247 8 1 0 1.358170 -2.605815 0.227607 9 1 0 2.526604 2.253371 -0.155845 10 1 0 4.011227 0.501709 -1.130828 11 6 0 0.260859 1.831909 1.117942 12 1 0 -0.671315 1.660147 1.637349 13 1 0 0.487759 2.883090 1.005995 14 6 0 -0.408452 -1.021252 1.383396 15 1 0 -1.090241 -0.378704 1.921854 16 1 0 -0.673338 -2.065386 1.468285 17 16 0 -2.106548 -0.140837 -0.728385 18 8 0 -3.234091 -0.792924 -0.182023 19 8 0 -1.663428 1.201041 -0.755554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958549 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469233 2.134221 11 C 4.214411 3.778725 2.485572 1.344724 2.438983 12 H 4.920819 4.224379 2.776828 2.145912 3.452312 13 H 4.872056 4.661063 3.486124 2.138196 2.697338 14 C 3.676426 2.443112 1.345921 2.487119 3.782045 15 H 4.603650 3.454572 2.147044 2.781089 4.228169 16 H 4.047092 2.704556 2.139799 3.487654 4.665805 17 S 4.968386 4.081639 3.205752 3.574132 4.639073 18 O 6.003416 4.927594 4.049359 4.656569 5.869716 19 O 5.013515 4.380402 3.326665 3.063821 4.010265 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130721 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 C 3.673242 5.301644 4.657272 2.633205 4.570739 12 H 4.602837 6.004999 4.929971 3.714047 5.561563 13 H 4.039674 5.931242 5.611737 2.429673 4.759393 14 C 4.221817 4.574451 2.639629 4.659075 5.307947 15 H 4.926917 5.562646 3.718227 4.932163 6.009906 16 H 4.882210 4.767636 2.440977 5.615077 5.940582 17 S 5.214505 5.815673 4.358246 5.246535 6.164576 18 O 6.425245 6.803042 4.954113 6.516611 7.420980 19 O 4.852040 5.963522 4.958711 4.361585 5.729887 11 12 13 14 15 11 C 0.000000 12 H 1.080849 0.000000 13 H 1.081202 1.799347 0.000000 14 C 2.942613 2.706195 4.023620 0.000000 15 H 2.712666 2.100799 3.737404 1.080574 0.000000 16 H 4.022980 3.729368 5.103849 1.080549 1.795669 17 S 3.592389 3.301535 4.345416 2.849259 2.848372 18 O 4.560080 3.986916 5.364386 3.238349 3.032156 19 O 2.758779 2.630790 3.249608 3.329964 3.161116 16 17 18 19 16 H 0.000000 17 S 3.253204 0.000000 18 O 3.301535 1.412474 0.000000 19 O 4.073731 1.413411 2.602272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620624 0.6241009 0.5551325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779356568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.110721090825E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=2.34D-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 -0.000083528 -0.000080363 -0.000204480 2 6 -0.000010462 0.000043917 -0.000000965 3 6 0.000282272 0.000123204 0.000283400 4 6 0.000467775 0.000088108 0.000339514 5 6 0.000452102 -0.000064737 0.000222424 6 6 0.000154068 -0.000123168 -0.000047811 7 1 -0.000032989 -0.000005299 -0.000035111 8 1 -0.000015265 0.000009698 -0.000005871 9 1 0.000055046 -0.000013611 0.000030622 10 1 0.000008157 -0.000018991 -0.000012428 11 6 0.000700587 0.000163771 0.000554456 12 1 0.000060437 0.000021699 0.000053322 13 1 0.000075587 0.000005593 0.000062049 14 6 0.000385555 0.000238888 0.000536453 15 1 0.000042069 0.000028273 0.000048908 16 1 0.000024732 0.000023508 0.000051994 17 16 -0.001418413 0.000084362 -0.001041609 18 8 0.000027653 -0.000696900 -0.000185988 19 8 -0.001175384 0.000172047 -0.000648878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418413 RMS 0.000367116 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 = 0.006377491 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 = 5.38551 # 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 2.748379 -1.164732 -0.496647 2 6 0 1.623925 -1.552257 0.136391 3 6 0 0.704709 -0.585314 0.760109 4 6 0 1.053104 0.854245 0.639698 5 6 0 2.296695 1.190897 -0.072318 6 6 0 3.094874 0.246650 -0.606904 7 1 0 3.433282 -1.883384 -0.945292 8 1 0 1.354983 -2.604517 0.226221 9 1 0 2.538074 2.251782 -0.149483 10 1 0 4.013577 0.497613 -1.133669 11 6 0 0.273222 1.834791 1.127758 12 1 0 -0.658950 1.664462 1.647621 13 1 0 0.503581 2.885487 1.018830 14 6 0 -0.401723 -1.017037 1.392846 15 1 0 -1.081982 -0.372551 1.930821 16 1 0 -0.668523 -2.060570 1.478703 17 16 0 -2.115563 -0.140093 -0.735352 18 8 0 -3.234247 -0.802532 -0.184179 19 8 0 -1.679011 1.203339 -0.764003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921876 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 C 4.214527 3.778797 2.485610 1.344578 2.439103 12 H 4.920581 4.224052 2.776460 2.145574 3.452287 13 H 4.872378 4.661271 3.486237 2.138145 2.697684 14 C 3.676294 2.443028 1.345708 2.487056 3.781949 15 H 4.603457 3.454507 2.146648 2.780399 4.227575 16 H 4.047191 2.704718 2.139748 3.487703 4.665857 17 S 4.976425 4.091199 3.223129 3.594430 4.656090 18 O 6.001720 4.926123 4.056382 4.669589 5.880271 19 O 5.028024 4.394702 3.347285 3.091390 4.035445 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012434 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 C 3.673277 5.301731 4.657299 2.633397 4.570816 12 H 4.602637 6.004730 4.929552 3.714228 5.561440 13 H 4.039960 5.931532 5.611886 2.430165 4.759756 14 C 4.221621 4.574353 2.639531 4.659009 5.307760 15 H 4.926416 5.562576 3.718351 4.931490 6.009410 16 H 4.882230 4.767804 2.441140 5.615126 5.940610 17 S 5.226349 5.820037 4.363795 5.265040 6.175086 18 O 6.429405 6.797315 4.947385 6.530676 7.424477 19 O 4.871335 5.974636 4.968444 4.388698 5.748066 11 12 13 14 15 11 C 0.000000 12 H 1.080839 0.000000 13 H 1.081153 1.799377 0.000000 14 C 2.942575 2.705830 4.023576 0.000000 15 H 2.711798 2.099662 3.736382 1.080524 0.000000 16 H 4.022920 3.728873 5.103802 1.080516 1.795764 17 S 3.616303 3.325162 4.369349 2.869758 2.868939 18 O 4.580283 4.009203 5.387028 3.249033 3.048008 19 O 2.790825 2.658775 3.282045 3.348661 3.178357 16 17 18 19 16 H 0.000000 17 S 3.268669 0.000000 18 O 3.306173 1.412116 0.000000 19 O 4.087043 1.412873 2.603550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522852 0.6207208 0.5530236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229407694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000131 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) = -0.112479549156E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000076191 -0.000075268 -0.000181582 2 6 -0.000014461 0.000042634 -0.000002265 3 6 0.000259829 0.000116560 0.000257984 4 6 0.000436365 0.000082985 0.000312789 5 6 0.000421678 -0.000062870 0.000202017 6 6 0.000147010 -0.000117545 -0.000038093 7 1 -0.000030561 -0.000004773 -0.000031084 8 1 -0.000014917 0.000009677 -0.000005754 9 1 0.000051202 -0.000013227 0.000027564 10 1 0.000008104 -0.000018105 -0.000010576 11 6 0.000656761 0.000151981 0.000511326 12 1 0.000057611 0.000020401 0.000050451 13 1 0.000070481 0.000005102 0.000056232 14 6 0.000351208 0.000226485 0.000484519 15 1 0.000039558 0.000026291 0.000045637 16 1 0.000021724 0.000022407 0.000046182 17 16 -0.001315442 0.000072296 -0.000962473 18 8 0.000044610 -0.000648823 -0.000175334 19 8 -0.001114568 0.000163791 -0.000587543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315442 RMS 0.000341107 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 = 0.006703285 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 = 5.65481 # 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 2.746974 -1.166252 -0.500018 2 6 0 1.623659 -1.551574 0.136284 3 6 0 0.709400 -0.583075 0.765021 4 6 0 1.061282 0.855870 0.645579 5 6 0 2.304532 1.189924 -0.068472 6 6 0 3.097889 0.244302 -0.607710 7 1 0 3.427818 -1.885989 -0.953030 8 1 0 1.351647 -2.603167 0.224775 9 1 0 2.549547 2.250128 -0.143324 10 1 0 4.016046 0.493426 -1.136327 11 6 0 0.285668 1.837690 1.137512 12 1 0 -0.646322 1.668852 1.658170 13 1 0 0.519440 2.887871 1.031386 14 6 0 -0.395124 -1.012750 1.402059 15 1 0 -1.073658 -0.366382 1.939871 16 1 0 -0.663960 -2.055667 1.488691 17 16 0 -2.124541 -0.139376 -0.742308 18 8 0 -3.234192 -0.812202 -0.186335 19 8 0 -1.694882 1.205728 -0.772240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959019 3.391969 8 H 2.130020 1.089802 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 4.920371 4.223753 2.776125 2.145272 3.452276 13 H 4.872681 4.661457 3.486331 2.138099 2.698012 14 C 3.676172 2.442950 1.345516 2.486991 3.781849 15 H 4.603268 3.454435 2.146281 2.779759 4.227020 16 H 4.047281 2.704868 2.139706 3.487742 4.665893 17 S 4.984459 4.100637 3.240391 3.614721 4.673091 18 O 5.999841 4.924375 4.063189 4.682483 5.890660 19 O 5.042865 4.409178 3.368021 3.119143 4.060894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494529 0.000000 11 C 3.673319 5.301816 4.657318 2.633590 4.570898 12 H 4.602464 6.004488 4.929163 3.714411 5.561342 13 H 4.040235 5.931805 5.612013 2.430637 4.760105 14 C 4.221433 4.574263 2.639439 4.658935 5.307579 15 H 4.925942 5.562496 3.718450 4.930866 6.008939 16 H 4.882239 4.767959 2.441293 5.615155 5.940627 17 S 5.238235 5.824409 4.369142 5.283523 6.185669 18 O 6.433429 6.791407 4.940293 6.544567 7.427860 19 O 4.891019 5.986105 4.978259 4.416049 5.766683 11 12 13 14 15 11 C 0.000000 12 H 1.080831 0.000000 13 H 1.081108 1.799408 0.000000 14 C 2.942528 2.705491 4.023515 0.000000 15 H 2.710992 2.098606 3.735434 1.080482 0.000000 16 H 4.022852 3.728414 5.103737 1.080487 1.795856 17 S 3.640277 3.349196 4.393273 2.889978 2.889631 18 O 4.600425 4.031736 5.409542 3.259375 3.063889 19 O 2.822961 2.687165 3.314498 3.367283 3.195778 16 17 18 19 16 H 0.000000 17 S 3.283721 0.000000 18 O 3.310289 1.411781 0.000000 19 O 4.100160 1.412377 2.604766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427052 0.6173713 0.5509081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717647624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.114114455720E-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=6.12D-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 -0.000069564 -0.000070521 -0.000161255 2 6 -0.000017119 0.000041082 -0.000002428 3 6 0.000239658 0.000109743 0.000235927 4 6 0.000406854 0.000077879 0.000288619 5 6 0.000392576 -0.000060925 0.000183086 6 6 0.000139332 -0.000111934 -0.000030629 7 1 -0.000028311 -0.000004293 -0.000027522 8 1 -0.000014421 0.000009594 -0.000005483 9 1 0.000047531 -0.000012789 0.000024737 10 1 0.000007874 -0.000017218 -0.000009094 11 6 0.000615511 0.000140427 0.000472303 12 1 0.000054847 0.000019083 0.000047550 13 1 0.000065728 0.000004579 0.000051102 14 6 0.000321304 0.000213877 0.000439890 15 1 0.000037281 0.000024365 0.000042628 16 1 0.000019229 0.000021303 0.000041288 17 16 -0.001222487 0.000063522 -0.000892624 18 8 0.000060333 -0.000603404 -0.000165709 19 8 -0.001056156 0.000155632 -0.000532387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222487 RMS 0.000317449 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 = 0.007083420 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 = 5.92412 # 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 2.745595 -1.167787 -0.503237 2 6 0 1.623332 -1.550871 0.136177 3 6 0 0.714060 -0.580808 0.769860 4 6 0 1.069488 0.857482 0.651401 5 6 0 2.312365 1.188911 -0.064723 6 6 0 3.100954 0.241902 -0.608436 7 1 0 3.422411 -1.888620 -0.960474 8 1 0 1.348196 -2.601774 0.223308 9 1 0 2.560991 2.248414 -0.137381 10 1 0 4.018599 0.489160 -1.138843 11 6 0 0.298175 1.840588 1.147201 12 1 0 -0.633473 1.673289 1.668954 13 1 0 0.535313 2.890231 1.043678 14 6 0 -0.388633 -1.008412 1.411082 15 1 0 -1.065267 -0.360214 1.949012 16 1 0 -0.659604 -2.050699 1.498323 17 16 0 -2.133487 -0.138670 -0.749270 18 8 0 -3.233914 -0.821921 -0.188493 19 8 0 -1.711017 1.208206 -0.780265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394807 3.963327 3.469566 2.134155 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 4.920186 4.223480 2.775818 2.145001 3.452277 13 H 4.872966 4.661623 3.486407 2.138057 2.698324 14 C 3.676059 2.442877 1.345341 2.486925 3.781748 15 H 4.603083 3.454359 2.145941 2.779165 4.226501 16 H 4.047365 2.705007 2.139671 3.487772 4.665917 17 S 4.992500 4.109989 3.257570 3.635002 4.690060 18 O 5.997768 4.922359 4.069776 4.695219 5.900845 19 O 5.058011 4.423828 3.388872 3.147043 4.086560 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 C 3.673368 5.301900 4.657328 2.633782 4.570986 12 H 4.602317 6.004272 4.928800 3.714595 5.561264 13 H 4.040500 5.932063 5.612121 2.431090 4.760443 14 C 4.221251 4.574178 2.639353 4.658856 5.307404 15 H 4.925493 5.562408 3.718528 4.930286 6.008492 16 H 4.882238 4.768103 2.441436 5.615170 5.940632 17 S 5.250146 5.828802 4.374346 5.301952 6.196297 18 O 6.437284 6.785313 4.932868 6.558238 7.431086 19 O 4.911042 5.997907 4.988175 4.443578 5.785681 11 12 13 14 15 11 C 0.000000 12 H 1.080825 0.000000 13 H 1.081065 1.799439 0.000000 14 C 2.942472 2.705174 4.023441 0.000000 15 H 2.710240 2.097620 3.734551 1.080446 0.000000 16 H 4.022778 3.727986 5.103657 1.080461 1.795946 17 S 3.664293 3.373580 4.417170 2.909998 2.910481 18 O 4.620463 4.054439 5.431886 3.269410 3.079794 19 O 2.855151 2.715894 3.346935 3.385867 3.213392 16 17 18 19 16 H 0.000000 17 S 3.298463 0.000000 18 O 3.313957 1.411469 0.000000 19 O 4.113136 1.411919 2.605921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333024 0.6140533 0.5487893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244353030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.115636212344E-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=2.28D-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 -0.000063688 -0.000066090 -0.000143355 2 6 -0.000018559 0.000039282 -0.000001567 3 6 0.000221618 0.000102771 0.000216942 4 6 0.000379146 0.000072753 0.000266725 5 6 0.000364875 -0.000058969 0.000165647 6 6 0.000131114 -0.000106337 -0.000025098 7 1 -0.000026256 -0.000003842 -0.000024390 8 1 -0.000013795 0.000009442 -0.000005070 9 1 0.000044044 -0.000012322 0.000022151 10 1 0.000007491 -0.000016329 -0.000007933 11 6 0.000576309 0.000129180 0.000436423 12 1 0.000052109 0.000017761 0.000044610 13 1 0.000061245 0.000004053 0.000046490 14 6 0.000295368 0.000201129 0.000401671 15 1 0.000035223 0.000022495 0.000039891 16 1 0.000017182 0.000020189 0.000037189 17 16 -0.001138413 0.000057557 -0.000830939 18 8 0.000074919 -0.000560400 -0.000157167 19 8 -0.000999933 0.000147677 -0.000482222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138413 RMS 0.000295836 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 = 0.007537458 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19342 # 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 2.744241 -1.169336 -0.506316 2 6 0 1.622961 -1.550157 0.136092 3 6 0 0.718697 -0.578527 0.774650 4 6 0 1.077710 0.859072 0.657167 5 6 0 2.320172 1.187858 -0.061076 6 6 0 3.104046 0.239457 -0.609106 7 1 0 3.417061 -1.891271 -0.967645 8 1 0 1.344664 -2.600349 0.221860 9 1 0 2.572375 2.246643 -0.131662 10 1 0 4.021200 0.484829 -1.141260 11 6 0 0.310718 1.843472 1.156815 12 1 0 -0.620446 1.677747 1.679921 13 1 0 0.551170 2.892554 1.055706 14 6 0 -0.382219 -1.004047 1.419964 15 1 0 -1.056800 -0.354067 1.958262 16 1 0 -0.655409 -2.045690 1.507676 17 16 0 -2.142408 -0.137956 -0.756262 18 8 0 -3.233400 -0.831674 -0.190655 19 8 0 -1.727389 1.210771 -0.788069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187504 3.496905 3.922012 9 H 3.440758 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 4.920023 4.223227 2.775535 2.144758 3.452288 13 H 4.873235 4.661771 3.486468 2.138019 2.698621 14 C 3.675953 2.442808 1.345182 2.486858 3.781646 15 H 4.602904 3.454281 2.145626 2.778612 4.226015 16 H 4.047441 2.705136 2.139641 3.487794 4.665930 17 S 5.000555 4.119297 3.274709 3.655271 4.706982 18 O 5.995485 4.920083 4.076146 4.707769 5.910791 19 O 5.073437 4.438653 3.409841 3.175056 4.112395 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 C 3.673421 5.301981 4.657331 2.633973 4.571077 12 H 4.602191 6.004078 4.928459 3.714779 5.561205 13 H 4.040754 5.932306 5.612211 2.431524 4.760768 14 C 4.221075 4.574098 2.639273 4.658772 5.307233 15 H 4.925067 5.562316 3.718589 4.929746 6.008068 16 H 4.882229 4.768235 2.441569 5.615171 5.940628 17 S 5.262069 5.833223 4.379472 5.320303 6.206944 18 O 6.440934 6.779018 4.925145 6.571647 7.434114 19 O 4.931353 6.010015 4.998210 4.471228 5.804999 11 12 13 14 15 11 C 0.000000 12 H 1.080819 0.000000 13 H 1.081024 1.799468 0.000000 14 C 2.942409 2.704875 4.023356 0.000000 15 H 2.709539 2.096699 3.733728 1.080416 0.000000 16 H 4.022697 3.727583 5.103564 1.080439 1.796033 17 S 3.688325 3.398254 4.441011 2.929904 2.931534 18 O 4.640350 4.077226 5.454013 3.279182 3.095729 19 O 2.887346 2.744880 3.379310 3.404455 3.231214 16 17 18 19 16 H 0.000000 17 S 3.313010 0.000000 18 O 3.317258 1.411177 0.000000 19 O 4.126031 1.411494 2.607020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240556 0.6107674 0.5466701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809460635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.117053833260E-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 -0.000058527 -0.000061972 -0.000127640 2 6 -0.000018951 0.000037268 0.000000132 3 6 0.000205544 0.000095655 0.000200721 4 6 0.000353122 0.000067582 0.000246766 5 6 0.000338604 -0.000057058 0.000149670 6 6 0.000122493 -0.000100747 -0.000021172 7 1 -0.000024398 -0.000003409 -0.000021645 8 1 -0.000013063 0.000009222 -0.000004545 9 1 0.000040748 -0.000011841 0.000019803 10 1 0.000006983 -0.000015441 -0.000007037 11 6 0.000538763 0.000118321 0.000402950 12 1 0.000049368 0.000016452 0.000041629 13 1 0.000056981 0.000003549 0.000042280 14 6 0.000272989 0.000188303 0.000369097 15 1 0.000033369 0.000020680 0.000037418 16 1 0.000015532 0.000019065 0.000033780 17 16 -0.001062313 0.000053901 -0.000776345 18 8 0.000088498 -0.000519595 -0.000149769 19 8 -0.000945739 0.000140066 -0.000436094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062313 RMS 0.000276017 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 = 0.008069898 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46273 # 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 2.742906 -1.170898 -0.509264 2 6 0 1.622564 -1.549440 0.136050 3 6 0 0.723324 -0.576247 0.779418 4 6 0 1.085937 0.860630 0.662882 5 6 0 2.327937 1.186766 -0.057534 6 6 0 3.107143 0.236972 -0.609742 7 1 0 3.411761 -1.893938 -0.974566 8 1 0 1.341090 -2.598902 0.220473 9 1 0 2.583677 2.244819 -0.126166 10 1 0 4.023815 0.480443 -1.143622 11 6 0 0.323267 1.846327 1.166334 12 1 0 -0.607292 1.682203 1.691008 13 1 0 0.566974 2.894831 1.067455 14 6 0 -0.375851 -0.999676 1.428760 15 1 0 -1.048243 -0.347962 1.967649 16 1 0 -0.651319 -2.040667 1.516834 17 16 0 -2.151315 -0.137215 -0.763306 18 8 0 -3.232636 -0.841450 -0.192830 19 8 0 -1.743974 1.213426 -0.795639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963322 3.469745 2.134123 11 C 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 4.919879 4.222993 2.775271 2.144540 3.452307 13 H 4.873487 4.661902 3.486515 2.137984 2.698902 14 C 3.675853 2.442744 1.345036 2.486791 3.781543 15 H 4.602731 3.454202 2.145334 2.778099 4.225559 16 H 4.047510 2.705256 2.139616 3.487810 4.665933 17 S 5.008636 4.128606 3.291854 3.675528 4.723848 18 O 5.992977 4.917558 4.082306 4.720105 5.920468 19 O 5.089117 4.453656 3.430932 3.203146 4.138354 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 C 3.673478 5.302059 4.657326 2.634162 4.571170 12 H 4.602083 6.003904 4.928136 3.714962 5.561161 13 H 4.040998 5.932535 5.612284 2.431941 4.761079 14 C 4.220904 4.574023 2.639198 4.658685 5.307067 15 H 4.924665 5.562221 3.718637 4.929241 6.007665 16 H 4.882213 4.768357 2.441694 5.615162 5.940615 17 S 5.273991 5.837682 4.384589 5.338557 6.217586 18 O 6.444347 6.772508 4.917156 6.584755 7.436901 19 O 4.951905 6.022403 5.008388 4.498948 5.824582 11 12 13 14 15 11 C 0.000000 12 H 1.080814 0.000000 13 H 1.080986 1.799496 0.000000 14 C 2.942340 2.704591 4.023263 0.000000 15 H 2.708883 2.095838 3.732959 1.080390 0.000000 16 H 4.022610 3.727202 5.103462 1.080418 1.796116 17 S 3.712345 3.423148 4.464761 2.949791 2.952846 18 O 4.660034 4.100011 5.475870 3.288740 3.111715 19 O 2.919484 2.774024 3.411557 3.423089 3.249267 16 17 18 19 16 H 0.000000 17 S 3.327486 0.000000 18 O 3.320282 1.410902 0.000000 19 O 4.138907 1.411100 2.608066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149438 0.6075140 0.5445533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412629303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.118375222379E-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 -0.000054004 -0.000058149 -0.000113856 2 6 -0.000018481 0.000035065 0.000002444 3 6 0.000191232 0.000088413 0.000186915 4 6 0.000328658 0.000062371 0.000228437 5 6 0.000313750 -0.000055219 0.000135053 6 6 0.000113650 -0.000095208 -0.000018488 7 1 -0.000022726 -0.000002990 -0.000019240 8 1 -0.000012255 0.000008937 -0.000003938 9 1 0.000037642 -0.000011360 0.000017681 10 1 0.000006385 -0.000014558 -0.000006349 11 6 0.000502612 0.000107926 0.000371351 12 1 0.000046611 0.000015171 0.000038626 13 1 0.000052893 0.000003083 0.000038380 14 6 0.000253829 0.000175465 0.000341481 15 1 0.000031719 0.000018921 0.000035222 16 1 0.000014229 0.000017926 0.000030971 17 16 -0.000993355 0.000052146 -0.000727892 18 8 0.000101142 -0.000480837 -0.000143527 19 8 -0.000893528 0.000132897 -0.000393271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993355 RMS 0.000257788 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 = 0.008693630 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73203 # 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 2.741588 -1.172474 -0.512092 2 6 0 1.622158 -1.548729 0.136073 3 6 0 0.727955 -0.573982 0.784192 4 6 0 1.094156 0.862147 0.668546 5 6 0 2.335645 1.185634 -0.054097 6 6 0 3.110227 0.234451 -0.610363 7 1 0 3.406507 -1.896614 -0.981265 8 1 0 1.337506 -2.597447 0.219184 9 1 0 2.594875 2.242943 -0.120892 10 1 0 4.026414 0.476016 -1.145963 11 6 0 0.335788 1.849140 1.175733 12 1 0 -0.594066 1.686634 1.702146 13 1 0 0.582681 2.897052 1.078900 14 6 0 -0.369489 -0.995325 1.437529 15 1 0 -1.039572 -0.341923 1.977209 16 1 0 -0.647278 -2.035657 1.525885 17 16 0 -2.160219 -0.136428 -0.770427 18 8 0 -3.231610 -0.851237 -0.195026 19 8 0 -1.760750 1.216176 -0.802953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 4.919749 4.222772 2.775025 2.144342 3.452332 13 H 4.873723 4.662017 3.486551 2.137951 2.699170 14 C 3.675759 2.442684 1.344902 2.486724 3.781439 15 H 4.602564 3.454123 2.145062 2.777621 4.225130 16 H 4.047573 2.705368 2.139595 3.487820 4.665929 17 S 5.016755 4.137959 3.309054 3.695775 4.740651 18 O 5.990226 4.914792 4.088262 4.732197 5.929843 19 O 5.105026 4.468840 3.452151 3.231275 4.164393 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 C 3.673536 5.302134 4.657313 2.634347 4.571264 12 H 4.601990 6.003744 4.927829 3.715143 5.561129 13 H 4.041230 5.932748 5.612343 2.432341 4.761378 14 C 4.220738 4.573951 2.639128 4.658595 5.306905 15 H 4.924283 5.562126 3.718674 4.928769 6.007282 16 H 4.882190 4.768469 2.441811 5.615144 5.940594 17 S 5.285903 5.842186 4.389763 5.356698 6.228205 18 O 6.447489 6.765765 4.908934 6.597527 7.439408 19 O 4.972654 6.035047 5.018732 4.526690 5.844378 11 12 13 14 15 11 C 0.000000 12 H 1.080809 0.000000 13 H 1.080949 1.799522 0.000000 14 C 2.942267 2.704322 4.023163 0.000000 15 H 2.708272 2.095036 3.732241 1.080369 0.000000 16 H 4.022521 3.726841 5.103352 1.080400 1.796196 17 S 3.736318 3.448189 4.488375 2.969762 2.974488 18 O 4.679460 4.122704 5.497397 3.298141 3.127784 19 O 2.951494 2.803213 3.443601 3.441817 3.267579 16 17 18 19 16 H 0.000000 17 S 3.342021 0.000000 18 O 3.323124 1.410644 0.000000 19 O 4.151833 1.410734 2.609061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059464 0.6042932 0.5424410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053289211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000125 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) = -0.119607440111E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-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 -0.000050032 -0.000054619 -0.000101770 2 6 -0.000017327 0.000032698 0.000005188 3 6 0.000178482 0.000081088 0.000175179 4 6 0.000305656 0.000057117 0.000211483 5 6 0.000290304 -0.000053472 0.000121709 6 6 0.000104765 -0.000089756 -0.000016749 7 1 -0.000021224 -0.000002583 -0.000017125 8 1 -0.000011400 0.000008595 -0.000003278 9 1 0.000034718 -0.000010885 0.000015769 10 1 0.000005731 -0.000013685 -0.000005820 11 6 0.000467682 0.000098062 0.000341244 12 1 0.000043830 0.000013936 0.000035619 13 1 0.000048966 0.000002667 0.000034740 14 6 0.000237599 0.000162683 0.000318239 15 1 0.000030259 0.000017219 0.000033285 16 1 0.000013236 0.000016771 0.000028686 17 16 -0.000930882 0.000051961 -0.000684706 18 8 0.000112944 -0.000444029 -0.000138447 19 8 -0.000843309 0.000126231 -0.000353244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930882 RMS 0.000240994 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 = 0.009416493 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00134 # 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 2.740283 -1.174062 -0.514811 2 6 0 1.621760 -1.548033 0.136179 3 6 0 0.732603 -0.571749 0.788999 4 6 0 1.102356 0.863614 0.674157 5 6 0 2.343282 1.184462 -0.050768 6 6 0 3.113279 0.231899 -0.610986 7 1 0 3.401290 -1.899295 -0.987766 8 1 0 1.333945 -2.595995 0.218024 9 1 0 2.605948 2.241017 -0.115836 10 1 0 4.028968 0.471558 -1.148314 11 6 0 0.348245 1.851899 1.184976 12 1 0 -0.580825 1.691020 1.713261 13 1 0 0.598240 2.899209 1.090002 14 6 0 -0.363095 -0.991018 1.446335 15 1 0 -1.030758 -0.335975 1.986986 16 1 0 -0.643222 -2.030686 1.534919 17 16 0 -2.169131 -0.135574 -0.777648 18 8 0 -3.230307 -0.861026 -0.197257 19 8 0 -1.777694 1.219025 -0.809988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440929 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134098 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 4.919630 4.222563 2.774793 2.144163 3.452362 13 H 4.873942 4.662117 3.486576 2.137921 2.699423 14 C 3.675670 2.442627 1.344779 2.486657 3.781336 15 H 4.602404 3.454045 2.144809 2.777176 4.224727 16 H 4.047629 2.705471 2.139576 3.487825 4.665917 17 S 5.024926 4.147406 3.326363 3.716011 4.757386 18 O 5.987218 4.911794 4.094025 4.744019 5.938887 19 O 5.121144 4.484210 3.473504 3.259401 4.190472 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 C 3.673594 5.302202 4.657292 2.634530 4.571357 12 H 4.601909 6.003595 4.927533 3.715322 5.561105 13 H 4.041451 5.932946 5.612386 2.432725 4.761664 14 C 4.220577 4.573883 2.639061 4.658502 5.306745 15 H 4.923920 5.562029 3.718702 4.928324 6.006916 16 H 4.882161 4.768572 2.441920 5.615117 5.940566 17 S 5.297798 5.846747 4.395063 5.374715 6.238785 18 O 6.450329 6.758771 4.900508 6.609930 7.441597 19 O 4.993560 6.047926 5.029264 4.554408 5.864342 11 12 13 14 15 11 C 0.000000 12 H 1.080805 0.000000 13 H 1.080914 1.799547 0.000000 14 C 2.942191 2.704068 4.023059 0.000000 15 H 2.707704 2.094295 3.731572 1.080352 0.000000 16 H 4.022429 3.726499 5.103239 1.080383 1.796273 17 S 3.760203 3.473297 4.511803 2.989925 2.996540 18 O 4.698571 4.145211 5.518531 3.307446 3.143981 19 O 2.983292 2.832324 3.475348 3.460690 3.286183 16 17 18 19 16 H 0.000000 17 S 3.356756 0.000000 18 O 3.325891 1.410401 0.000000 19 O 4.164882 1.410393 2.610007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970440 0.6011049 0.5403352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730768222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120756941994E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000046513 -0.000051374 -0.000091140 2 6 -0.000015658 0.000030209 0.000008176 3 6 0.000167117 0.000073704 0.000165223 4 6 0.000284022 0.000051842 0.000195662 5 6 0.000268242 -0.000051826 0.000109530 6 6 0.000096023 -0.000084450 -0.000015663 7 1 -0.000019875 -0.000002190 -0.000015267 8 1 -0.000010521 0.000008206 -0.000002601 9 1 0.000031977 -0.000010421 0.000014049 10 1 0.000005050 -0.000012831 -0.000005405 11 6 0.000433899 0.000088790 0.000312423 12 1 0.000041039 0.000012757 0.000032642 13 1 0.000045181 0.000002315 0.000031304 14 6 0.000224030 0.000150037 0.000298826 15 1 0.000028993 0.000015577 0.000031602 16 1 0.000012518 0.000015600 0.000026859 17 16 -0.000874337 0.000053029 -0.000646028 18 8 0.000123990 -0.000409086 -0.000134513 19 8 -0.000795177 0.000120112 -0.000315680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874337 RMS 0.000225520 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 = 0.010251277 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 = 7.27064 # 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 2.738989 -1.175666 -0.517430 2 6 0 1.621387 -1.547363 0.136384 3 6 0 0.737284 -0.569565 0.793866 4 6 0 1.110522 0.865021 0.679712 5 6 0 2.350833 1.183247 -0.047547 6 6 0 3.116286 0.229320 -0.611625 7 1 0 3.396107 -1.901977 -0.994093 8 1 0 1.330439 -2.594562 0.217023 9 1 0 2.616878 2.239043 -0.110995 10 1 0 4.031457 0.467080 -1.150697 11 6 0 0.360596 1.854592 1.194024 12 1 0 -0.567630 1.695343 1.724274 13 1 0 0.613596 2.901295 1.100712 14 6 0 -0.356624 -0.986782 1.455241 15 1 0 -1.021767 -0.330144 1.997033 16 1 0 -0.639083 -2.025786 1.544031 17 16 0 -2.178063 -0.134632 -0.784991 18 8 0 -3.228714 -0.870809 -0.199538 19 8 0 -1.794786 1.221983 -0.816714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960026 3.392219 8 H 2.129953 1.089852 2.187508 3.497307 3.922121 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 4.919518 4.222361 2.774575 2.144000 3.452394 13 H 4.874145 4.662202 3.486592 2.137893 2.699663 14 C 3.675585 2.442573 1.344664 2.486591 3.781233 15 H 4.602251 3.453969 2.144573 2.776762 4.224345 16 H 4.047678 2.705565 2.139559 3.487826 4.665899 17 S 5.033164 4.156990 3.343831 3.736234 4.774047 18 O 5.983934 4.908569 4.099603 4.755539 5.947570 19 O 5.137451 4.499769 3.494995 3.287480 4.216548 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 C 3.673651 5.302264 4.657263 2.634708 4.571447 12 H 4.601835 6.003452 4.927246 3.715496 5.561087 13 H 4.041659 5.933127 5.612416 2.433095 4.761935 14 C 4.220419 4.573817 2.638999 4.658407 5.306588 15 H 4.923574 5.561933 3.718722 4.927904 6.006567 16 H 4.882126 4.768664 2.442022 5.615083 5.940529 17 S 5.309675 5.851376 4.400553 5.392592 6.249314 18 O 6.452838 6.751510 4.891904 6.621930 7.443435 19 O 5.014586 6.061020 5.040006 4.582055 5.884432 11 12 13 14 15 11 C 0.000000 12 H 1.080800 0.000000 13 H 1.080880 1.799568 0.000000 14 C 2.942117 2.703830 4.022955 0.000000 15 H 2.707180 2.093618 3.730952 1.080337 0.000000 16 H 4.022338 3.726177 5.103123 1.080368 1.796346 17 S 3.783954 3.498387 4.534985 3.010389 3.019090 18 O 4.717306 4.167439 5.539203 3.316722 3.160357 19 O 3.014786 2.861223 3.506696 3.479761 3.305122 16 17 18 19 16 H 0.000000 17 S 3.371835 0.000000 18 O 3.328693 1.410171 0.000000 19 O 4.178130 1.410075 2.610907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882185 0.5979495 0.5382378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444408508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.121829777526E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-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 -0.000043369 -0.000048413 -0.000081771 2 6 -0.000013623 0.000027621 0.000011258 3 6 0.000156952 0.000066305 0.000156797 4 6 0.000263708 0.000046582 0.000180836 5 6 0.000247547 -0.000050279 0.000098439 6 6 0.000087569 -0.000079343 -0.000015025 7 1 -0.000018661 -0.000001813 -0.000013626 8 1 -0.000009639 0.000007778 -0.000001929 9 1 0.000029412 -0.000009966 0.000012502 10 1 0.000004374 -0.000012004 -0.000005067 11 6 0.000401247 0.000080147 0.000284753 12 1 0.000038249 0.000011645 0.000029727 13 1 0.000041541 0.000002030 0.000028056 14 6 0.000212886 0.000137619 0.000282752 15 1 0.000027916 0.000013994 0.000030154 16 1 0.000012040 0.000014417 0.000025425 17 16 -0.000823240 0.000055090 -0.000611181 18 8 0.000134353 -0.000375966 -0.000131695 19 8 -0.000749262 0.000114557 -0.000280404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823240 RMS 0.000211282 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 = 0.011207305 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 = 7.53995 # 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 2.737705 -1.177285 -0.519957 2 6 0 1.621054 -1.546729 0.136704 3 6 0 0.742013 -0.567446 0.798818 4 6 0 1.118637 0.866358 0.685202 5 6 0 2.358284 1.181987 -0.044436 6 6 0 3.119234 0.226715 -0.612290 7 1 0 3.390953 -1.904657 -1.000267 8 1 0 1.327014 -2.593159 0.216202 9 1 0 2.627644 2.237020 -0.106366 10 1 0 4.033861 0.462590 -1.153129 11 6 0 0.372795 1.857209 1.202832 12 1 0 -0.554546 1.699585 1.735103 13 1 0 0.628687 2.903303 1.110974 14 6 0 -0.350030 -0.982646 1.464314 15 1 0 -1.012558 -0.324461 2.007407 16 1 0 -0.634792 -2.020989 1.553317 17 16 0 -2.187026 -0.133578 -0.792476 18 8 0 -3.226816 -0.880575 -0.201884 19 8 0 -1.812006 1.225058 -0.823100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498570 2.186869 1.090635 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 4.919409 4.222164 2.774369 2.143852 3.452427 13 H 4.874330 4.662273 3.486601 2.137867 2.699891 14 C 3.675503 2.442521 1.344558 2.486527 3.781129 15 H 4.602103 3.453894 2.144353 2.776377 4.223983 16 H 4.047719 2.705652 2.139544 3.487823 4.665874 17 S 5.041484 4.166755 3.361507 3.756437 4.790629 18 O 5.980361 4.905125 4.105004 4.766724 5.955863 19 O 5.153932 4.515521 3.516632 3.315465 4.242581 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 C 3.673705 5.302317 4.657226 2.634882 4.571534 12 H 4.601767 6.003313 4.926965 3.715667 5.561072 13 H 4.041854 5.933290 5.612431 2.433451 4.762191 14 C 4.220265 4.573753 2.638941 4.658308 5.306432 15 H 4.923242 5.561837 3.718737 4.927504 6.006230 16 H 4.882083 4.768747 2.442117 5.615040 5.940483 17 S 5.321530 5.856087 4.406296 5.410318 6.259787 18 O 6.454989 6.743963 4.883145 6.633493 7.444891 19 O 5.035698 6.074314 5.050978 4.609584 5.904612 11 12 13 14 15 11 C 0.000000 12 H 1.080795 0.000000 13 H 1.080848 1.799587 0.000000 14 C 2.942045 2.703612 4.022853 0.000000 15 H 2.706701 2.093010 3.730381 1.080325 0.000000 16 H 4.022249 3.725877 5.103009 1.080354 1.796416 17 S 3.807516 3.523370 4.557852 3.031266 3.042230 18 O 4.735598 4.189292 5.559338 3.326038 3.176975 19 O 3.045877 2.889772 3.537532 3.499085 3.324440 16 17 18 19 16 H 0.000000 17 S 3.387403 0.000000 18 O 3.331646 1.409953 0.000000 19 O 4.191660 1.409778 2.611760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794542 0.5948272 0.5361504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193709037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.122831738807E-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=1.91D-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 -0.000040534 -0.000045743 -0.000073478 2 6 -0.000011338 0.000024971 0.000014300 3 6 0.000147829 0.000058945 0.000149690 4 6 0.000244654 0.000041367 0.000166877 5 6 0.000228203 -0.000048831 0.000088345 6 6 0.000079532 -0.000074480 -0.000014655 7 1 -0.000017566 -0.000001454 -0.000012175 8 1 -0.000008775 0.000007324 -0.000001285 9 1 0.000027020 -0.000009524 0.000011119 10 1 0.000003723 -0.000011211 -0.000004775 11 6 0.000369777 0.000072161 0.000258221 12 1 0.000035484 0.000010606 0.000026906 13 1 0.000038047 0.000001814 0.000024980 14 6 0.000203939 0.000125517 0.000269552 15 1 0.000027019 0.000012475 0.000028911 16 1 0.000011773 0.000013232 0.000024335 17 16 -0.000777148 0.000057910 -0.000579570 18 8 0.000144096 -0.000344632 -0.000129940 19 8 -0.000705736 0.000109552 -0.000247358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777148 RMS 0.000198220 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 = 0.012297150 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 = 7.80925 # 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 2.736431 -1.178921 -0.522397 2 6 0 1.620774 -1.546143 0.137150 3 6 0 0.746803 -0.565409 0.803877 4 6 0 1.126684 0.867617 0.690619 5 6 0 2.365621 1.180681 -0.041437 6 6 0 3.122113 0.224089 -0.612987 7 1 0 3.385827 -1.907330 -1.006306 8 1 0 1.323695 -2.591803 0.215580 9 1 0 2.638228 2.234949 -0.101946 10 1 0 4.036169 0.458098 -1.155617 11 6 0 0.384793 1.859739 1.211350 12 1 0 -0.541639 1.703731 1.745665 13 1 0 0.643446 2.905229 1.120726 14 6 0 -0.343269 -0.978638 1.473618 15 1 0 -1.003091 -0.318957 2.018168 16 1 0 -0.630277 -2.016327 1.562871 17 16 0 -2.196031 -0.132392 -0.800119 18 8 0 -3.224600 -0.890314 -0.204313 19 8 0 -1.829331 1.228261 -0.829116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960254 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 4.919302 4.221971 2.774175 2.143715 3.452460 13 H 4.874497 4.662328 3.486603 2.137844 2.700106 14 C 3.675424 2.442473 1.344458 2.486465 3.781024 15 H 4.601960 3.453822 2.144148 2.776020 4.223637 16 H 4.047754 2.705732 2.139529 3.487817 4.665841 17 S 5.049904 4.176741 3.379435 3.776606 4.807123 18 O 5.976484 4.901465 4.110238 4.777541 5.963734 19 O 5.170569 4.531470 3.538416 3.343305 4.268528 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 C 3.673755 5.302359 4.657179 2.635052 4.571616 12 H 4.601701 6.003174 4.926687 3.715833 5.561058 13 H 4.042036 5.933434 5.612431 2.433794 4.762432 14 C 4.220112 4.573691 2.638887 4.658205 5.306276 15 H 4.922924 5.561742 3.718748 4.927121 6.005902 16 H 4.882033 4.768819 2.442206 5.614988 5.940427 17 S 5.333362 5.860892 4.412348 5.427874 6.270197 18 O 6.456754 6.736116 4.874255 6.644584 7.445936 19 O 5.056863 6.087792 5.062199 4.636947 5.924850 11 12 13 14 15 11 C 0.000000 12 H 1.080790 0.000000 13 H 1.080816 1.799603 0.000000 14 C 2.941980 2.703418 4.022756 0.000000 15 H 2.706269 2.092477 3.729860 1.080315 0.000000 16 H 4.022166 3.725601 5.102899 1.080341 1.796483 17 S 3.830828 3.548151 4.580329 3.052661 3.066048 18 O 4.753379 4.210673 5.578858 3.335464 3.193896 19 O 3.076461 2.917828 3.567735 3.518717 3.344187 16 17 18 19 16 H 0.000000 17 S 3.403603 0.000000 18 O 3.334870 1.409746 0.000000 19 O 4.205555 1.409499 2.612569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707380 0.5917388 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978477248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.123768453403E-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=6.26D-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=5.51D-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 -0.000037954 -0.000043345 -0.000066124 2 6 -0.000008926 0.000022299 0.000017239 3 6 0.000139618 0.000051674 0.000143706 4 6 0.000226841 0.000036227 0.000153735 5 6 0.000210195 -0.000047470 0.000079192 6 6 0.000072003 -0.000069913 -0.000014432 7 1 -0.000016580 -0.000001117 -0.000010895 8 1 -0.000007940 0.000006853 -0.000000677 9 1 0.000024799 -0.000009091 0.000009880 10 1 0.000003113 -0.000010459 -0.000004521 11 6 0.000339564 0.000064847 0.000232861 12 1 0.000032761 0.000009645 0.000024200 13 1 0.000034706 0.000001664 0.000022072 14 6 0.000196949 0.000113832 0.000258789 15 1 0.000026299 0.000011022 0.000027852 16 1 0.000011683 0.000012053 0.000023522 17 16 -0.000735632 0.000061297 -0.000550662 18 8 0.000153260 -0.000315068 -0.000129181 19 8 -0.000664758 0.000105051 -0.000216557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735632 RMS 0.000186282 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 = 0.013522412 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07854 # 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 2.735168 -1.180577 -0.524756 2 6 0 1.620562 -1.545615 0.137731 3 6 0 0.751667 -0.563472 0.809062 4 6 0 1.134644 0.868786 0.695948 5 6 0 2.372829 1.179328 -0.038551 6 6 0 3.124913 0.221444 -0.613720 7 1 0 3.380730 -1.909994 -1.012224 8 1 0 1.320506 -2.590506 0.215170 9 1 0 2.648607 2.232833 -0.097733 10 1 0 4.038369 0.453613 -1.158164 11 6 0 0.396539 1.862172 1.219526 12 1 0 -0.528976 1.707765 1.755880 13 1 0 0.657803 2.907066 1.129901 14 6 0 -0.336295 -0.974787 1.483212 15 1 0 -0.993322 -0.313662 2.029371 16 1 0 -0.625468 -2.011835 1.572779 17 16 0 -2.205084 -0.131052 -0.807929 18 8 0 -3.222052 -0.900016 -0.206845 19 8 0 -1.846742 1.231602 -0.834734 --------------------------------------------------------------------- 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 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960350 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 C 4.215450 3.779090 2.485628 1.343781 2.440236 12 H 4.919193 4.221777 2.773992 2.143589 3.452492 13 H 4.874645 4.662368 3.486601 2.137822 2.700310 14 C 3.675347 2.442428 1.344366 2.486405 3.780916 15 H 4.601820 3.453752 2.143956 2.775687 4.223304 16 H 4.047780 2.705804 2.139514 3.487808 4.665800 17 S 5.058437 4.186983 3.397650 3.796723 4.823518 18 O 5.972291 4.897595 4.115309 4.787953 5.971154 19 O 5.187350 4.547617 3.560350 3.370948 4.294348 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492812 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 C 3.673799 5.302389 4.657122 2.635217 4.571692 12 H 4.601637 6.003031 4.926410 3.715994 5.561043 13 H 4.042204 5.933557 5.612416 2.434128 4.762657 14 C 4.219959 4.573630 2.638839 4.658096 5.306117 15 H 4.922614 5.561646 3.718757 4.926749 6.005582 16 H 4.881974 4.768882 2.442290 5.614925 5.940359 17 S 5.345170 5.865806 4.418759 5.445241 6.280542 18 O 6.458110 6.727958 4.865253 6.655170 7.446545 19 O 5.078053 6.101442 5.073684 4.664097 5.945116 11 12 13 14 15 11 C 0.000000 12 H 1.080785 0.000000 13 H 1.080785 1.799616 0.000000 14 C 2.941923 2.703250 4.022667 0.000000 15 H 2.705885 2.092028 3.729390 1.080306 0.000000 16 H 4.022091 3.725354 5.102795 1.080329 1.796548 17 S 3.853823 3.572632 4.602333 3.074668 3.090628 18 O 4.770578 4.231485 5.597681 3.345067 3.211185 19 O 3.106431 2.945254 3.597182 3.538711 3.364412 16 17 18 19 16 H 0.000000 17 S 3.420569 0.000000 18 O 3.338480 1.409550 0.000000 19 O 4.219895 1.409239 2.613334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620600 0.5886857 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798970187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000096 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) = -0.124645418775E-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=1.90D-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 -0.000035598 -0.000041228 -0.000059579 2 6 -0.000006467 0.000019637 0.000019989 3 6 0.000132150 0.000044557 0.000138695 4 6 0.000210233 0.000031220 0.000141374 5 6 0.000193504 -0.000046196 0.000070925 6 6 0.000065041 -0.000065665 -0.000014276 7 1 -0.000015687 -0.000000807 -0.000009754 8 1 -0.000007145 0.000006372 -0.000000118 9 1 0.000022746 -0.000008671 0.000008776 10 1 0.000002555 -0.000009751 -0.000004286 11 6 0.000310715 0.000058189 0.000208740 12 1 0.000030107 0.000008763 0.000021637 13 1 0.000031530 0.000001572 0.000019330 14 6 0.000191681 0.000102669 0.000250019 15 1 0.000025740 0.000009639 0.000026940 16 1 0.000011745 0.000010893 0.000022941 17 16 -0.000698257 0.000065073 -0.000523989 18 8 0.000161879 -0.000287249 -0.000129317 19 8 -0.000626470 0.000100982 -0.000188047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698257 RMS 0.000175418 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 = 0.014889305 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 = 8.34784 # 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 2.733919 -1.182253 -0.527035 2 6 0 1.620427 -1.545157 0.138454 3 6 0 0.756615 -0.561653 0.814389 4 6 0 1.142496 0.869857 0.701177 5 6 0 2.379892 1.177925 -0.035780 6 6 0 3.127628 0.218781 -0.614489 7 1 0 3.375662 -1.912646 -1.018033 8 1 0 1.317466 -2.589284 0.214979 9 1 0 2.658762 2.230671 -0.093726 10 1 0 4.040456 0.449143 -1.160767 11 6 0 0.407982 1.864499 1.227309 12 1 0 -0.516624 1.711673 1.765670 13 1 0 0.671688 2.908813 1.138434 14 6 0 -0.329069 -0.971121 1.493147 15 1 0 -0.983214 -0.308607 2.041068 16 1 0 -0.620302 -2.007545 1.583119 17 16 0 -2.214188 -0.129539 -0.815909 18 8 0 -3.219160 -0.909668 -0.209498 19 8 0 -1.864218 1.235090 -0.839929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963150 3.470160 2.134054 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 4.919079 4.221582 2.773821 2.143473 3.452523 13 H 4.874773 4.662393 3.486595 2.137801 2.700503 14 C 3.675271 2.442385 1.344279 2.486347 3.780805 15 H 4.601684 3.453685 2.143777 2.775379 4.222980 16 H 4.047797 2.705869 2.139498 3.487796 4.665749 17 S 5.067092 4.197506 3.416177 3.816762 4.839798 18 O 5.967771 4.893518 4.120224 4.797925 5.978094 19 O 5.204260 4.563963 3.582432 3.398343 4.320000 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 C 3.673838 5.302406 4.657054 2.635380 4.571762 12 H 4.601571 6.002881 4.926130 3.716152 5.561024 13 H 4.042357 5.933657 5.612385 2.434452 4.762867 14 C 4.219805 4.573569 2.638796 4.657980 5.305955 15 H 4.922311 5.561551 3.718766 4.926385 6.005264 16 H 4.881904 4.768934 2.442370 5.614851 5.940277 17 S 5.356949 5.870839 4.425569 5.462398 6.290817 18 O 6.459035 6.719477 4.856158 6.665216 7.446697 19 O 5.099239 6.115252 5.085448 4.690986 5.965385 11 12 13 14 15 11 C 0.000000 12 H 1.080779 0.000000 13 H 1.080755 1.799626 0.000000 14 C 2.941879 2.703115 4.022589 0.000000 15 H 2.705553 2.091670 3.728973 1.080300 0.000000 16 H 4.022026 3.725139 5.102701 1.080318 1.796612 17 S 3.876429 3.596712 4.623777 3.097366 3.116036 18 O 4.787126 4.251637 5.615729 3.354907 3.228897 19 O 3.135685 2.971917 3.625753 3.559114 3.385161 16 17 18 19 16 H 0.000000 17 S 3.438418 0.000000 18 O 3.342585 1.409363 0.000000 19 O 4.234758 1.408996 2.614058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534144 0.5856697 0.5299681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656014927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.125467980012E-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=1.89D-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=1.12D-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 -0.000033439 -0.000039369 -0.000053735 2 6 -0.000004042 0.000017021 0.000022530 3 6 0.000125310 0.000037657 0.000134506 4 6 0.000194796 0.000026378 0.000129805 5 6 0.000178080 -0.000044991 0.000063457 6 6 0.000058690 -0.000061766 -0.000014114 7 1 -0.000014880 -0.000000525 -0.000008743 8 1 -0.000006400 0.000005894 0.000000388 9 1 0.000020852 -0.000008259 0.000007793 10 1 0.000002058 -0.000009093 -0.000004065 11 6 0.000283340 0.000052170 0.000185922 12 1 0.000027544 0.000007959 0.000019235 13 1 0.000028528 0.000001520 0.000016763 14 6 0.000187870 0.000092121 0.000242793 15 1 0.000025324 0.000008335 0.000026146 16 1 0.000011921 0.000009771 0.000022534 17 16 -0.000664484 0.000069053 -0.000499079 18 8 0.000169930 -0.000261166 -0.000130254 19 8 -0.000590996 0.000097291 -0.000161881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664484 RMS 0.000165564 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 = 0.016394106 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 = 8.61712 # 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 2.732686 -1.183953 -0.529237 2 6 0 1.620380 -1.544777 0.139325 3 6 0 0.761653 -0.559964 0.819868 4 6 0 1.150219 0.870823 0.706290 5 6 0 2.386797 1.176471 -0.033127 6 6 0 3.130253 0.216103 -0.615293 7 1 0 3.370630 -1.915283 -1.023738 8 1 0 1.314591 -2.588148 0.215014 9 1 0 2.668673 2.228466 -0.089922 10 1 0 4.042426 0.444695 -1.163418 11 6 0 0.419071 1.866712 1.234651 12 1 0 -0.504645 1.715443 1.774964 13 1 0 0.685033 2.910465 1.146265 14 6 0 -0.321557 -0.967663 1.503465 15 1 0 -0.972734 -0.303819 2.053298 16 1 0 -0.614721 -2.003487 1.593957 17 16 0 -2.223343 -0.127835 -0.824056 18 8 0 -3.215915 -0.919257 -0.212292 19 8 0 -1.881740 1.238733 -0.844683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394325 3.963109 3.470196 2.134048 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 4.918959 4.221384 2.773662 2.143366 3.452553 13 H 4.874879 4.662401 3.486586 2.137783 2.700686 14 C 3.675196 2.442347 1.344198 2.486291 3.780690 15 H 4.601550 3.453622 2.143609 2.775093 4.222663 16 H 4.047805 2.705927 2.139480 3.487781 4.665688 17 S 5.075877 4.208328 3.435028 3.836690 4.855942 18 O 5.962917 4.889239 4.124984 4.807421 5.984527 19 O 5.221288 4.580507 3.604660 3.425442 4.345448 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 C 3.673869 5.302406 4.656973 2.635540 4.571824 12 H 4.601503 6.002721 4.925846 3.716307 5.561002 13 H 4.042496 5.933733 5.612336 2.434771 4.763061 14 C 4.219649 4.573509 2.638760 4.657854 5.305787 15 H 4.922012 5.561454 3.718776 4.926023 6.004945 16 H 4.881823 4.768975 2.442448 5.614761 5.940179 17 S 5.368693 5.875999 4.432807 5.479318 6.301017 18 O 6.459513 6.710669 4.846986 6.674691 7.446376 19 O 5.120398 6.129214 5.097500 4.717573 5.985636 11 12 13 14 15 11 C 0.000000 12 H 1.080774 0.000000 13 H 1.080725 1.799632 0.000000 14 C 2.941849 2.703015 4.022523 0.000000 15 H 2.705275 2.091410 3.728609 1.080294 0.000000 16 H 4.021973 3.724959 5.102618 1.080307 1.796674 17 S 3.898569 3.620290 4.644575 3.120809 3.142317 18 O 4.802956 4.271044 5.632925 3.365037 3.247079 19 O 3.164130 2.997698 3.653339 3.579966 3.406473 16 17 18 19 16 H 0.000000 17 S 3.457241 0.000000 18 O 3.347282 1.409185 0.000000 19 O 4.250211 1.408768 2.614739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447996 0.5826933 0.5279412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550990345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126241256872E-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=1.88D-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 -0.000031467 -0.000037756 -0.000048502 2 6 -0.000001718 0.000014484 0.000024838 3 6 0.000118958 0.000031041 0.000130990 4 6 0.000180466 0.000021763 0.000119001 5 6 0.000163905 -0.000043848 0.000056764 6 6 0.000052943 -0.000058230 -0.000013932 7 1 -0.000014144 -0.000000276 -0.000007843 8 1 -0.000005708 0.000005422 0.000000842 9 1 0.000019118 -0.000007858 0.000006923 10 1 0.000001624 -0.000008488 -0.000003853 11 6 0.000257542 0.000046749 0.000164495 12 1 0.000025095 0.000007226 0.000016999 13 1 0.000025707 0.000001498 0.000014369 14 6 0.000185209 0.000082293 0.000236681 15 1 0.000025030 0.000007108 0.000025407 16 1 0.000012190 0.000008703 0.000022248 17 16 -0.000633807 0.000073139 -0.000475452 18 8 0.000177443 -0.000236766 -0.000131891 19 8 -0.000558385 0.000093794 -0.000138086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633807 RMS 0.000156644 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 = 0.018041413 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88641 # 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 2.731472 -1.185678 -0.531361 2 6 0 1.620426 -1.544485 0.140344 3 6 0 0.766786 -0.558420 0.825502 4 6 0 1.157792 0.871677 0.711273 5 6 0 2.393532 1.174966 -0.030593 6 6 0 3.132784 0.213412 -0.616128 7 1 0 3.365635 -1.917904 -1.029344 8 1 0 1.311892 -2.587110 0.215276 9 1 0 2.678322 2.226219 -0.086321 10 1 0 4.044279 0.440274 -1.166108 11 6 0 0.429761 1.868806 1.241510 12 1 0 -0.493095 1.719064 1.783702 13 1 0 0.697779 2.912022 1.153343 14 6 0 -0.313736 -0.964435 1.514190 15 1 0 -0.961859 -0.299321 2.066083 16 1 0 -0.608683 -1.999685 1.605335 17 16 0 -2.232540 -0.125929 -0.832355 18 8 0 -3.212309 -0.928771 -0.215244 19 8 0 -1.899294 1.242537 -0.848986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963062 3.470227 2.134041 11 C 4.215544 3.778996 2.485574 1.343669 2.440503 12 H 4.918828 4.221179 2.773515 2.143268 3.452582 13 H 4.874964 4.662392 3.486576 2.137766 2.700860 14 C 3.675121 2.442312 1.344123 2.486238 3.780567 15 H 4.601417 3.453563 2.143453 2.774828 4.222348 16 H 4.047802 2.705980 2.139461 3.487764 4.665614 17 S 5.084789 4.219454 3.454200 3.856470 4.871929 18 O 5.957723 4.884759 4.129590 4.816413 5.990431 19 O 5.238426 4.597249 3.627029 3.452205 4.370662 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 C 3.673892 5.302388 4.656876 2.635698 4.571878 12 H 4.601431 6.002547 4.925553 3.716460 5.560975 13 H 4.042619 5.933782 5.612268 2.435086 4.763239 14 C 4.219488 4.573449 2.638734 4.657716 5.305609 15 H 4.921712 5.561357 3.718791 4.925659 6.004621 16 H 4.881728 4.769006 2.442527 5.614656 5.940062 17 S 5.380391 5.881288 4.440489 5.495974 6.311136 18 O 6.459527 6.701529 4.837751 6.683571 7.445569 19 O 5.141510 6.143321 5.109850 4.743823 6.005851 11 12 13 14 15 11 C 0.000000 12 H 1.080767 0.000000 13 H 1.080697 1.799634 0.000000 14 C 2.941836 2.702957 4.022473 0.000000 15 H 2.705052 2.091257 3.728299 1.080290 0.000000 16 H 4.021934 3.724818 5.102548 1.080297 1.796736 17 S 3.920170 3.643271 4.664645 3.145024 3.169485 18 O 4.818013 4.289632 5.649204 3.375492 3.265760 19 O 3.191690 3.022502 3.679849 3.601294 3.428372 16 17 18 19 16 H 0.000000 17 S 3.477097 0.000000 18 O 3.352646 1.409017 0.000000 19 O 4.266306 1.408556 2.615381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362189 0.5797594 0.5259351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485859849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126970033671E-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=1.87D-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 -0.000029665 -0.000036370 -0.000043779 2 6 0.000000455 0.000012056 0.000026892 3 6 0.000112959 0.000024792 0.000127987 4 6 0.000167176 0.000017430 0.000108965 5 6 0.000150921 -0.000042757 0.000050775 6 6 0.000047790 -0.000055060 -0.000013696 7 1 -0.000013472 -0.000000060 -0.000007035 8 1 -0.000005074 0.000004964 0.000001243 9 1 0.000017534 -0.000007470 0.000006151 10 1 0.000001251 -0.000007935 -0.000003650 11 6 0.000233415 0.000041873 0.000144507 12 1 0.000022778 0.000006563 0.000014935 13 1 0.000023075 0.000001483 0.000012155 14 6 0.000183375 0.000073261 0.000231226 15 1 0.000024824 0.000005969 0.000024693 16 1 0.000012514 0.000007711 0.000022027 17 16 -0.000605601 0.000077154 -0.000452660 18 8 0.000184363 -0.000214016 -0.000134094 19 8 -0.000528618 0.000090412 -0.000116642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605601 RMS 0.000148556 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 = 0.019813796 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 = 9.15569 # 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 2.730278 -1.187429 -0.533405 2 6 0 1.620569 -1.544288 0.141513 3 6 0 0.772013 -0.557029 0.831291 4 6 0 1.165200 0.872417 0.716113 5 6 0 2.400086 1.173410 -0.028178 6 6 0 3.135219 0.210708 -0.616990 7 1 0 3.360684 -1.920510 -1.034851 8 1 0 1.309378 -2.586177 0.215764 9 1 0 2.687698 2.223932 -0.082918 10 1 0 4.046017 0.435883 -1.168823 11 6 0 0.440016 1.870777 1.247854 12 1 0 -0.482020 1.722530 1.791835 13 1 0 0.709880 2.913483 1.159632 14 6 0 -0.305592 -0.961449 1.525329 15 1 0 -0.950581 -0.295125 2.079425 16 1 0 -0.602160 -1.996155 1.617276 17 16 0 -2.241769 -0.123811 -0.840783 18 8 0 -3.208337 -0.938200 -0.218374 19 8 0 -1.916870 1.246506 -0.852835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498482 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134035 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 4.918686 4.220965 2.773380 2.143177 3.452610 13 H 4.875025 4.662364 3.486563 2.137750 2.701026 14 C 3.675046 2.442282 1.344052 2.486187 3.780436 15 H 4.601283 3.453508 2.143306 2.774582 4.222032 16 H 4.047790 2.706027 2.139440 3.487745 4.665526 17 S 5.093821 4.230876 3.473671 3.876059 4.887732 18 O 5.952185 4.880082 4.134038 4.824876 5.995788 19 O 5.255669 4.614188 3.649535 3.478605 4.395624 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 C 3.673907 5.302349 4.656763 2.635858 4.571925 12 H 4.601354 6.002356 4.925248 3.716614 5.560943 13 H 4.042728 5.933802 5.612179 2.435401 4.763404 14 C 4.219320 4.573390 2.638718 4.657564 5.305421 15 H 4.921410 5.561258 3.718812 4.925287 6.004289 16 H 4.881617 4.769028 2.442609 5.614531 5.939925 17 S 5.392030 5.886703 4.448616 5.512341 6.321165 18 O 6.459070 6.692056 4.828463 6.691835 7.444267 19 O 5.162567 6.157572 5.122503 4.769715 6.026025 11 12 13 14 15 11 C 0.000000 12 H 1.080761 0.000000 13 H 1.080669 1.799632 0.000000 14 C 2.941841 2.702942 4.022439 0.000000 15 H 2.704885 2.091217 3.728045 1.080287 0.000000 16 H 4.021911 3.724718 5.102493 1.080288 1.796798 17 S 3.941162 3.665566 4.683913 3.170002 3.197519 18 O 4.832252 4.307346 5.664520 3.386292 3.284948 19 O 3.218311 3.046256 3.705219 3.623113 3.450867 16 17 18 19 16 H 0.000000 17 S 3.498006 0.000000 18 O 3.358726 1.408857 0.000000 19 O 4.283078 1.408358 2.615983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276803 0.5768713 0.5239523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462998470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658631238E-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=4.52D-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 -0.000028019 -0.000035192 -0.000039480 2 6 0.000002425 0.000009758 0.000028694 3 6 0.000107191 0.000018981 0.000125310 4 6 0.000154849 0.000013431 0.000099680 5 6 0.000139051 -0.000041710 0.000045421 6 6 0.000043204 -0.000052235 -0.000013391 7 1 -0.000012852 0.000000120 -0.000006306 8 1 -0.000004497 0.000004527 0.000001594 9 1 0.000016094 -0.000007098 0.000005469 10 1 0.000000939 -0.000007437 -0.000003450 11 6 0.000211020 0.000037489 0.000125974 12 1 0.000020605 0.000005964 0.000013039 13 1 0.000020642 0.000001456 0.000010124 14 6 0.000182007 0.000065092 0.000225990 15 1 0.000024668 0.000004923 0.000023959 16 1 0.000012858 0.000006812 0.000021820 17 16 -0.000579219 0.000080956 -0.000430232 18 8 0.000190635 -0.000192869 -0.000136735 19 8 -0.000501602 0.000087033 -0.000097480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579219 RMS 0.000141178 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 = 0.021695720 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 = 9.42498 # 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 2.729107 -1.189212 -0.535368 2 6 0 1.620810 -1.544189 0.142828 3 6 0 0.777328 -0.555795 0.837225 4 6 0 1.172429 0.873041 0.720797 5 6 0 2.406455 1.171802 -0.025881 6 6 0 3.137559 0.207989 -0.617872 7 1 0 3.355781 -1.923104 -1.040252 8 1 0 1.307048 -2.585357 0.216474 9 1 0 2.696796 2.221606 -0.079710 10 1 0 4.047647 0.431522 -1.171551 11 6 0 0.449811 1.872625 1.253660 12 1 0 -0.471452 1.725839 1.799331 13 1 0 0.721305 2.914851 1.165110 14 6 0 -0.297127 -0.958710 1.536872 15 1 0 -0.938904 -0.291234 2.093302 16 1 0 -0.595144 -1.992904 1.629777 17 16 0 -2.251011 -0.121477 -0.849311 18 8 0 -3.203996 -0.947536 -0.221699 19 8 0 -1.934468 1.250640 -0.856237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498440 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 4.918528 4.220740 2.773257 2.143093 3.452638 13 H 4.875062 4.662318 3.486550 2.137736 2.701187 14 C 3.674970 2.442258 1.343987 2.486139 3.780295 15 H 4.601149 3.453459 2.143169 2.774353 4.221710 16 H 4.047768 2.706070 2.139417 3.487722 4.665423 17 S 5.102959 4.242575 3.493404 3.895414 4.903325 18 O 5.946302 4.875205 4.138324 4.832794 6.000591 19 O 5.273023 4.631329 3.672174 3.504630 4.420331 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 C 3.673912 5.302287 4.656631 2.636020 4.571963 12 H 4.601271 6.002144 4.924928 3.716769 5.560904 13 H 4.042822 5.933793 5.612067 2.435719 4.763555 14 C 4.219144 4.573332 2.638714 4.657394 5.305220 15 H 4.921101 5.561158 3.718842 4.924902 6.003943 16 H 4.881489 4.769040 2.442696 5.614385 5.939764 17 S 5.403592 5.892235 4.457172 5.528392 6.331093 18 O 6.458135 6.682248 4.819125 6.699475 7.442469 19 O 5.183570 6.171973 5.135466 4.795245 6.046163 11 12 13 14 15 11 C 0.000000 12 H 1.080754 0.000000 13 H 1.080642 1.799627 0.000000 14 C 2.941866 2.702975 4.022423 0.000000 15 H 2.704776 2.091295 3.727844 1.080285 0.000000 16 H 4.021904 3.724661 5.102452 1.080280 1.796860 17 S 3.961485 3.687100 4.702323 3.195699 3.226362 18 O 4.845647 4.324152 5.678843 3.397438 3.304634 19 O 3.243966 3.068920 3.729420 3.645420 3.473947 16 17 18 19 16 H 0.000000 17 S 3.519944 0.000000 18 O 3.365540 1.408705 0.000000 19 O 4.300539 1.408174 2.616547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191962 0.5740322 0.5219947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484985909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128310786892E-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=5.41D-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=5.25D-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 -0.000026502 -0.000034198 -0.000035515 2 6 0.000004153 0.000007615 0.000030227 3 6 0.000101552 0.000013684 0.000122772 4 6 0.000143388 0.000009818 0.000091103 5 6 0.000128225 -0.000040700 0.000040634 6 6 0.000039144 -0.000049742 -0.000013004 7 1 -0.000012273 0.000000263 -0.000005637 8 1 -0.000003980 0.000004115 0.000001898 9 1 0.000014786 -0.000006745 0.000004866 10 1 0.000000684 -0.000006992 -0.000003253 11 6 0.000190389 0.000033541 0.000108897 12 1 0.000018588 0.000005424 0.000011306 13 1 0.000018406 0.000001401 0.000008274 14 6 0.000180723 0.000057827 0.000220558 15 1 0.000024519 0.000003977 0.000023171 16 1 0.000013183 0.000006022 0.000021576 17 16 -0.000553992 0.000084402 -0.000407721 18 8 0.000196209 -0.000173235 -0.000139692 19 8 -0.000477200 0.000083521 -0.000080461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553992 RMS 0.000134375 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 113 Maximum DWI gradient std dev = 0.023674776 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 = 9.69426 # 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 2.727961 -1.191029 -0.537244 2 6 0 1.621144 -1.544192 0.144287 3 6 0 0.782724 -0.554717 0.843290 4 6 0 1.179471 0.873551 0.725316 5 6 0 2.412639 1.170142 -0.023701 6 6 0 3.139809 0.205253 -0.618766 7 1 0 3.350931 -1.925692 -1.045540 8 1 0 1.304898 -2.584652 0.217401 9 1 0 2.705616 2.219241 -0.076692 10 1 0 4.049179 0.427184 -1.174274 11 6 0 0.459133 1.874351 1.258916 12 1 0 -0.461409 1.728993 1.806170 13 1 0 0.732044 2.916130 1.169773 14 6 0 -0.288355 -0.956211 1.548789 15 1 0 -0.926848 -0.287639 2.107673 16 1 0 -0.587649 -1.989929 1.642813 17 16 0 -2.260244 -0.118930 -0.857898 18 8 0 -3.199283 -0.956779 -0.225237 19 8 0 -1.952101 1.254941 -0.859204 --------------------------------------------------------------------- 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 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129972 1.089915 2.187474 3.497554 3.922206 9 H 3.441300 3.922797 3.498389 2.187056 1.090529 10 H 2.184042 3.394154 3.962881 3.470289 2.134025 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 4.918353 4.220501 2.773145 2.143016 3.452666 13 H 4.875074 4.662252 3.486536 2.137723 2.701344 14 C 3.674893 2.442240 1.343926 2.486092 3.780142 15 H 4.601013 3.453415 2.143042 2.774140 4.221381 16 H 4.047735 2.706110 2.139391 3.487698 4.665303 17 S 5.112181 4.254518 3.513347 3.914489 4.918682 18 O 5.940070 4.870125 4.142437 4.840160 6.004838 19 O 5.290501 4.648680 3.694944 3.530284 4.444796 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494256 0.000000 11 C 3.673909 5.302201 4.656477 2.636188 4.571995 12 H 4.601182 6.001909 4.924588 3.716929 5.560860 13 H 4.042902 5.933752 5.611931 2.436045 4.763695 14 C 4.218958 4.573274 2.638725 4.657204 5.305003 15 H 4.920783 5.561057 3.718882 4.924499 6.003581 16 H 4.881343 4.769044 2.442792 5.614214 5.939578 17 S 5.415058 5.897871 4.466127 5.544104 6.340910 18 O 6.456723 6.672105 4.809734 6.706490 7.440176 19 O 5.204537 6.186541 5.148747 4.820428 6.066285 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 H 1.080616 1.799618 0.000000 14 C 2.941912 2.703057 4.022423 0.000000 15 H 2.704724 2.091493 3.727695 1.080283 0.000000 16 H 4.021913 3.724648 5.102427 1.080273 1.796925 17 S 3.981090 3.707814 4.719833 3.222038 3.255921 18 O 4.858190 4.340039 5.692171 3.408910 3.324783 19 O 3.268661 3.090486 3.752456 3.668198 3.497578 16 17 18 19 16 H 0.000000 17 S 3.542848 0.000000 18 O 3.373076 1.408561 0.000000 19 O 4.318680 1.408004 2.617075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107828 0.5712454 0.5200637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554397921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000051 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) = -0.128929568754E-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= 29 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 -0.000025096 -0.000033363 -0.000031797 2 6 0.000005614 0.000005642 0.000031477 3 6 0.000095950 0.000008966 0.000120180 4 6 0.000132698 0.000006632 0.000083164 5 6 0.000118347 -0.000039712 0.000036336 6 6 0.000035578 -0.000047561 -0.000012511 7 1 -0.000011724 0.000000369 -0.000005016 8 1 -0.000003520 0.000003731 0.000002158 9 1 0.000013598 -0.000006414 0.000004327 10 1 0.000000479 -0.000006599 -0.000003052 11 6 0.000171518 0.000029986 0.000093254 12 1 0.000016732 0.000004938 0.000009728 13 1 0.000016370 0.000001309 0.000006605 14 6 0.000179140 0.000051482 0.000214564 15 1 0.000024335 0.000003136 0.000022300 16 1 0.000013453 0.000005350 0.000021254 17 16 -0.000529292 0.000087354 -0.000384722 18 8 0.000201029 -0.000155017 -0.000142847 19 8 -0.000455209 0.000079770 -0.000065404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529292 RMS 0.000128004 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 = 0.025741129 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 = 9.96354 # 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 2.726839 -1.192886 -0.539029 2 6 0 1.621566 -1.544297 0.145883 3 6 0 0.788186 -0.553789 0.849467 4 6 0 1.186322 0.873952 0.729662 5 6 0 2.418643 1.168429 -0.021636 6 6 0 3.141975 0.202494 -0.619664 7 1 0 3.346137 -1.928283 -1.050700 8 1 0 1.302917 -2.584062 0.218540 9 1 0 2.714169 2.216836 -0.073858 10 1 0 4.050623 0.422861 -1.176979 11 6 0 0.467982 1.875962 1.263623 12 1 0 -0.451894 1.732002 1.812349 13 1 0 0.742105 2.917324 1.173634 14 6 0 -0.279305 -0.953940 1.561033 15 1 0 -0.914447 -0.284321 2.122472 16 1 0 -0.579705 -1.987213 1.656336 17 16 0 -2.269441 -0.116173 -0.866503 18 8 0 -3.194197 -0.965934 -0.229010 19 8 0 -1.969794 1.259408 -0.861750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 1.089103 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187470 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 C 4.215426 3.778660 2.485507 1.343559 2.440815 12 H 4.918159 4.220246 2.773045 2.142945 3.452695 13 H 4.875060 4.662165 3.486521 2.137711 2.701497 14 C 3.674814 2.442229 1.343869 2.486047 3.779975 15 H 4.600874 3.453376 2.142922 2.773941 4.221039 16 H 4.047693 2.706148 2.139362 3.487670 4.665164 17 S 5.121461 4.266661 3.533432 3.933241 4.933775 18 O 5.933489 4.864835 4.146366 4.846976 6.008534 19 O 5.308131 4.666257 3.717849 3.555592 4.469055 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 C 3.673895 5.302089 4.656300 2.636363 4.572019 12 H 4.601085 6.001648 4.924225 3.717095 5.560809 13 H 4.042969 5.933680 5.611770 2.436382 4.763824 14 C 4.218760 4.573218 2.638752 4.656992 5.304768 15 H 4.920453 5.560954 3.718934 4.924074 6.003200 16 H 4.881178 4.769041 2.442898 5.614019 5.939366 17 S 5.426408 5.903591 4.475436 5.559459 6.350603 18 O 6.454836 6.661626 4.800278 6.712889 7.437393 19 O 5.225501 6.201306 5.162356 4.845302 6.086428 11 12 13 14 15 11 C 0.000000 12 H 1.080739 0.000000 13 H 1.080591 1.799605 0.000000 14 C 2.941978 2.703188 4.022442 0.000000 15 H 2.704728 2.091814 3.727598 1.080282 0.000000 16 H 4.021939 3.724679 5.102418 1.080267 1.796991 17 S 3.999941 3.727663 4.736420 3.248911 3.286069 18 O 4.869895 4.355023 5.704522 3.420671 3.345343 19 O 3.292431 3.110975 3.774370 3.691414 3.521709 16 17 18 19 16 H 0.000000 17 S 3.566611 0.000000 18 O 3.381288 1.408426 0.000000 19 O 4.337471 1.407848 2.617569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024592 0.5685138 0.5181600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673634708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.129517345703E-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 -0.000023766 -0.000032660 -0.000028254 2 6 0.000006783 0.000003847 0.000032444 3 6 0.000090325 0.000004871 0.000117334 4 6 0.000122694 0.000003899 0.000075800 5 6 0.000109327 -0.000038738 0.000032455 6 6 0.000032459 -0.000045665 -0.000011901 7 1 -0.000011191 0.000000438 -0.000004427 8 1 -0.000003116 0.000003380 0.000002376 9 1 0.000012519 -0.000006105 0.000003841 10 1 0.000000320 -0.000006255 -0.000002847 11 6 0.000154364 0.000026788 0.000078990 12 1 0.000015040 0.000004504 0.000008292 13 1 0.000014530 0.000001177 0.000005115 14 6 0.000176911 0.000046048 0.000207726 15 1 0.000024071 0.000002405 0.000021326 16 1 0.000013634 0.000004800 0.000020820 17 16 -0.000504572 0.000089708 -0.000360904 18 8 0.000205065 -0.000138077 -0.000146106 19 8 -0.000435397 0.000075636 -0.000052082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504572 RMS 0.000121934 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 = 0.027901724 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 = 10.23282 # 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 2.725745 -1.194790 -0.540712 2 6 0 1.622065 -1.544502 0.147611 3 6 0 0.793700 -0.553001 0.855731 4 6 0 1.192984 0.874251 0.733829 5 6 0 2.424477 1.166661 -0.019684 6 6 0 3.144067 0.199703 -0.620557 7 1 0 3.341404 -1.930891 -1.055714 8 1 0 1.301089 -2.583584 0.219883 9 1 0 2.722471 2.214389 -0.071205 10 1 0 4.051997 0.418537 -1.179649 11 6 0 0.476372 1.877468 1.267789 12 1 0 -0.442895 1.734878 1.817875 13 1 0 0.751516 2.918442 1.176719 14 6 0 -0.270014 -0.951872 1.573545 15 1 0 -0.901749 -0.281247 2.137619 16 1 0 -0.571360 -1.984732 1.670279 17 16 0 -2.278571 -0.113216 -0.875078 18 8 0 -3.188735 -0.975011 -0.233037 19 8 0 -1.987586 1.264040 -0.863891 --------------------------------------------------------------------- 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 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 1.089085 2.133873 3.470302 3.960681 3.392483 8 H 2.130000 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498259 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134017 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 4.917943 4.219973 2.772955 2.142880 3.452726 13 H 4.875021 4.662058 3.486506 2.137700 2.701650 14 C 3.674734 2.442225 1.343816 2.486003 3.779794 15 H 4.600732 3.453344 2.142810 2.773753 4.220684 16 H 4.047641 2.706184 2.139330 3.487640 4.665007 17 S 5.130768 4.278953 3.553584 3.951629 4.948580 18 O 5.926554 4.859322 4.150096 4.853253 6.011690 19 O 5.325953 4.684082 3.740894 3.580597 4.493158 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493199 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 C 3.673872 5.301949 4.656098 2.636547 4.572037 12 H 4.600979 6.001357 4.923837 3.717270 5.560752 13 H 4.043024 5.933574 5.611582 2.436733 4.763945 14 C 4.218549 4.573163 2.638797 4.656756 5.304515 15 H 4.920109 5.560849 3.719000 4.923624 6.002796 16 H 4.880992 4.769031 2.443018 5.613796 5.939126 17 S 5.437619 5.909373 4.485045 5.574439 6.360159 18 O 6.452480 6.650806 4.790737 6.718691 7.434127 19 O 5.246512 6.216310 5.176308 4.869923 6.106647 11 12 13 14 15 11 C 0.000000 12 H 1.080731 0.000000 13 H 1.080567 1.799589 0.000000 14 C 2.942064 2.703370 4.022477 0.000000 15 H 2.704787 2.092257 3.727548 1.080281 0.000000 16 H 4.021981 3.724753 5.102422 1.080263 1.797060 17 S 4.018011 3.746619 4.752078 3.276187 3.316657 18 O 4.880791 4.369139 5.715939 3.432667 3.366247 19 O 3.315335 3.130436 3.795236 3.715025 3.546268 16 17 18 19 16 H 0.000000 17 S 3.591098 0.000000 18 O 3.390102 1.408299 0.000000 19 O 4.356860 1.407704 2.618031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942467 0.5658403 0.5162835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844854431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130075823548E-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=1.79D-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=5.31D-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 -0.000022481 -0.000032067 -0.000024829 2 6 0.000007648 0.000002238 0.000033117 3 6 0.000084635 0.000001437 0.000114079 4 6 0.000113296 0.000001628 0.000068925 5 6 0.000101077 -0.000037772 0.000028917 6 6 0.000029748 -0.000044021 -0.000011167 7 1 -0.000010664 0.000000470 -0.000003859 8 1 -0.000002764 0.000003063 0.000002557 9 1 0.000011537 -0.000005819 0.000003400 10 1 0.000000205 -0.000005958 -0.000002631 11 6 0.000138855 0.000023924 0.000066044 12 1 0.000013509 0.000004117 0.000006991 13 1 0.000012881 0.000001008 0.000003795 14 6 0.000173742 0.000041491 0.000199846 15 1 0.000023696 0.000001785 0.000020241 16 1 0.000013697 0.000004367 0.000020252 17 16 -0.000479409 0.000091404 -0.000336053 18 8 0.000208303 -0.000122266 -0.000149382 19 8 -0.000417510 0.000070973 -0.000040244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479409 RMS 0.000116054 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 = 0.030174256 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 = 10.50211 # 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 2.724679 -1.196750 -0.542286 2 6 0 1.622629 -1.544806 0.149466 3 6 0 0.799245 -0.552339 0.862053 4 6 0 1.199463 0.874457 0.737812 5 6 0 2.430153 1.164836 -0.017842 6 6 0 3.146096 0.196870 -0.621435 7 1 0 3.336737 -1.933531 -1.060558 8 1 0 1.299392 -2.583215 0.221425 9 1 0 2.730543 2.211895 -0.068731 10 1 0 4.053319 0.414192 -1.182266 11 6 0 0.484327 1.878880 1.271427 12 1 0 -0.434390 1.737640 1.822764 13 1 0 0.760319 2.919491 1.179062 14 6 0 -0.260531 -0.949977 1.586254 15 1 0 -0.888811 -0.278378 2.153019 16 1 0 -0.562678 -1.982452 1.684562 17 16 0 -2.287602 -0.110067 -0.883574 18 8 0 -3.182892 -0.984030 -0.237343 19 8 0 -2.005528 1.268836 -0.865640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089933 2.187466 3.497447 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394030 3.962628 3.470309 2.134015 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 4.917705 4.219681 2.772874 2.142821 3.452759 13 H 4.874956 4.661931 3.486491 2.137689 2.701803 14 C 3.674651 2.442228 1.343767 2.485960 3.779596 15 H 4.600586 3.453317 2.142705 2.773576 4.220312 16 H 4.047579 2.706220 2.139295 3.487607 4.664831 17 S 5.140070 4.291335 3.573716 3.969610 4.963072 18 O 5.919260 4.853569 4.153607 4.859005 6.014323 19 O 5.344018 4.702186 3.764088 3.605352 4.517172 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 C 3.673840 5.301780 4.655870 2.636742 4.572048 12 H 4.600865 6.001037 4.923421 3.717455 5.560688 13 H 4.043067 5.933435 5.611367 2.437101 4.764058 14 C 4.218324 4.573109 2.638860 4.656494 5.304241 15 H 4.919749 5.560743 3.719081 4.923145 6.002369 16 H 4.880786 4.769016 2.443152 5.613545 5.938859 17 S 5.448670 5.915195 4.494887 5.589030 6.369564 18 O 6.449662 6.639638 4.781081 6.723918 7.430388 19 O 5.267635 6.231608 5.190617 4.894363 6.127014 11 12 13 14 15 11 C 0.000000 12 H 1.080723 0.000000 13 H 1.080544 1.799570 0.000000 14 C 2.942170 2.703600 4.022528 0.000000 15 H 2.704898 2.092820 3.727545 1.080280 0.000000 16 H 4.022038 3.724869 5.102441 1.080260 1.797132 17 S 4.035287 3.764663 4.766814 3.303713 3.347513 18 O 4.890924 4.382441 5.726482 3.444831 3.387415 19 O 3.337453 3.148931 3.815151 3.738975 3.571166 16 17 18 19 16 H 0.000000 17 S 3.616146 0.000000 18 O 3.399425 1.408179 0.000000 19 O 4.376782 1.407573 2.618463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861683 0.5632273 0.5144338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070050104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130606143641E-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=5.32D-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 -0.000021212 -0.000031561 -0.000021475 2 6 0.000008204 0.000000814 0.000033495 3 6 0.000078867 -0.000001334 0.000110293 4 6 0.000104441 -0.000000181 0.000062458 5 6 0.000093508 -0.000036797 0.000025665 6 6 0.000027411 -0.000042604 -0.000010302 7 1 -0.000010132 0.000000464 -0.000003305 8 1 -0.000002463 0.000002781 0.000002698 9 1 0.000010640 -0.000005557 0.000002993 10 1 0.000000127 -0.000005702 -0.000002405 11 6 0.000124902 0.000021381 0.000054341 12 1 0.000012131 0.000003776 0.000005810 13 1 0.000011415 0.000000810 0.000002639 14 6 0.000169427 0.000037756 0.000190843 15 1 0.000023180 0.000001278 0.000019046 16 1 0.000013621 0.000004043 0.000019540 17 16 -0.000453527 0.000092437 -0.000310104 18 8 0.000210742 -0.000107426 -0.000152598 19 8 -0.000401282 0.000065622 -0.000029632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453527 RMS 0.000110285 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 = 0.032588372 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77139 # 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 2.723642 -1.198777 -0.543738 2 6 0 1.623245 -1.545204 0.151440 3 6 0 0.804801 -0.551786 0.868401 4 6 0 1.205766 0.874580 0.741604 5 6 0 2.435689 1.162951 -0.016110 6 6 0 3.148076 0.193980 -0.622288 7 1 0 3.332140 -1.936225 -1.065205 8 1 0 1.297804 -2.582947 0.223160 9 1 0 2.738412 2.209349 -0.066435 10 1 0 4.054611 0.409802 -1.184814 11 6 0 0.491877 1.880214 1.274556 12 1 0 -0.426349 1.740313 1.827035 13 1 0 0.768567 2.920484 1.180701 14 6 0 -0.250912 -0.948221 1.599084 15 1 0 -0.875700 -0.275667 2.168569 16 1 0 -0.553734 -1.980334 1.699098 17 16 0 -2.296498 -0.106739 -0.891943 18 8 0 -3.176663 -0.993011 -0.241954 19 8 0 -2.023681 1.273796 -0.867001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873128 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 1.089049 2.133880 3.470295 3.960638 3.392509 8 H 2.130040 1.089939 2.187465 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 4.917444 4.219369 2.772801 2.142767 3.452795 13 H 4.874866 4.661783 3.486475 2.137679 2.701958 14 C 3.674566 2.442238 1.343722 2.485917 3.779382 15 H 4.600435 3.453297 2.142606 2.773408 4.219922 16 H 4.047510 2.706256 2.139257 3.487572 4.664636 17 S 5.149330 4.303744 3.593736 3.987144 4.977227 18 O 5.911599 4.847555 4.156876 4.864253 6.016450 19 O 5.362387 4.720599 3.787438 3.629919 4.541177 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 C 3.673798 5.301583 4.655615 2.636950 4.572054 12 H 4.600743 6.000685 4.922976 3.717651 5.560619 13 H 4.043100 5.933264 5.611125 2.437489 4.764165 14 C 4.218085 4.573057 2.638942 4.656207 5.303946 15 H 4.919372 5.560635 3.719177 4.922637 6.001917 16 H 4.880560 4.768997 2.443302 5.613267 5.938563 17 S 5.459536 5.921031 4.504894 5.603217 6.378806 18 O 6.446389 6.628115 4.771277 6.728597 7.426183 19 O 5.288947 6.247267 5.205304 4.918709 6.147612 11 12 13 14 15 11 C 0.000000 12 H 1.080715 0.000000 13 H 1.080522 1.799549 0.000000 14 C 2.942295 2.703878 4.022594 0.000000 15 H 2.705060 2.093499 3.727584 1.080278 0.000000 16 H 4.022110 3.725024 5.102473 1.080259 1.797207 17 S 4.051757 3.781785 4.780644 3.331325 3.378452 18 O 4.900348 4.394997 5.736221 3.457085 3.408758 19 O 3.358876 3.166534 3.834230 3.763196 3.596302 16 17 18 19 16 H 0.000000 17 S 3.641576 0.000000 18 O 3.409141 1.408068 0.000000 19 O 4.397155 1.407455 2.618867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782481 0.5606774 0.5126099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351222901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000004 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) = -0.131109028080E-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=1.76D-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=4.27D-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 -0.000019934 -0.000031116 -0.000018175 2 6 0.000008449 -0.000000427 0.000033580 3 6 0.000073037 -0.000003447 0.000105911 4 6 0.000096081 -0.000001554 0.000056326 5 6 0.000086544 -0.000035805 0.000022651 6 6 0.000025415 -0.000041385 -0.000009309 7 1 -0.000009589 0.000000422 -0.000002765 8 1 -0.000002208 0.000002535 0.000002803 9 1 0.000009818 -0.000005317 0.000002615 10 1 0.000000083 -0.000005486 -0.000002168 11 6 0.000112396 0.000019152 0.000043800 12 1 0.000010900 0.000003479 0.000004744 13 1 0.000010122 0.000000597 0.000001636 14 6 0.000163849 0.000034773 0.000180731 15 1 0.000022509 0.000000879 0.000017753 16 1 0.000013395 0.000003818 0.000018687 17 16 -0.000426819 0.000092867 -0.000283139 18 8 0.000212406 -0.000093396 -0.000155692 19 8 -0.000386454 0.000059411 -0.000019990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426819 RMS 0.000104585 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 = 0.035188260 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04068 # 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 2.722637 -1.200882 -0.545054 2 6 0 1.623897 -1.545692 0.153527 3 6 0 0.810343 -0.551323 0.874743 4 6 0 1.211902 0.874632 0.745198 5 6 0 2.441103 1.161002 -0.014488 6 6 0 3.150024 0.191020 -0.623102 7 1 0 3.327622 -1.938994 -1.069623 8 1 0 1.296298 -2.582773 0.225082 9 1 0 2.746105 2.206744 -0.064320 10 1 0 4.055896 0.405342 -1.187272 11 6 0 0.499058 1.881486 1.277192 12 1 0 -0.418737 1.742922 1.830708 13 1 0 0.776321 2.921431 1.181678 14 6 0 -0.241219 -0.946564 1.611951 15 1 0 -0.862488 -0.273064 2.184160 16 1 0 -0.544610 -1.978331 1.713789 17 16 0 -2.305220 -0.103243 -0.900137 18 8 0 -3.170037 -1.001982 -0.246898 19 8 0 -2.042112 1.278917 -0.867972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 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 2.468985 1.346790 7 H 1.089031 2.133884 3.470286 3.960598 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922221 9 H 3.441449 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134010 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 4.917159 4.219036 2.772736 2.142718 3.452834 13 H 4.874753 4.661616 3.486458 2.137670 2.702115 14 C 3.674479 2.442256 1.343680 2.485875 3.779152 15 H 4.600280 3.453283 2.142514 2.773249 4.219515 16 H 4.047432 2.706292 2.139217 3.487535 4.664422 17 S 5.158511 4.316112 3.613545 4.004187 4.991018 18 O 5.903564 4.841256 4.159879 4.869016 6.018089 19 O 5.381125 4.739355 3.810949 3.654363 4.565254 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 C 3.673747 5.301357 4.655334 2.637171 4.572055 12 H 4.600613 6.000302 4.922501 3.717860 5.560545 13 H 4.043123 5.933062 5.610857 2.437896 4.764267 14 C 4.217831 4.573006 2.639043 4.655894 5.303631 15 H 4.918978 5.560526 3.719287 4.922099 6.001440 16 H 4.880315 4.768974 2.443469 5.612962 5.938241 17 S 5.470194 5.926856 4.514988 5.616985 6.387871 18 O 6.442667 6.616226 4.761282 6.732755 7.421521 19 O 5.310532 6.263358 5.220382 4.943050 6.168532 11 12 13 14 15 11 C 0.000000 12 H 1.080706 0.000000 13 H 1.080501 1.799524 0.000000 14 C 2.942438 2.704200 4.022674 0.000000 15 H 2.705270 2.094288 3.727662 1.080277 0.000000 16 H 4.022195 3.725216 5.102516 1.080260 1.797284 17 S 4.067417 3.797980 4.793590 3.358850 3.409282 18 O 4.909123 4.406880 5.745236 3.469346 3.430182 19 O 3.379698 3.183318 3.852594 3.787611 3.621556 16 17 18 19 16 H 0.000000 17 S 3.667194 0.000000 18 O 3.419126 1.407963 0.000000 19 O 4.417880 1.407347 2.619245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705119 0.5581936 0.5108108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690655235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131584947740E-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=1.74D-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 -0.000018635 -0.000030710 -0.000014929 2 6 0.000008400 -0.000001494 0.000033375 3 6 0.000067169 -0.000004929 0.000100918 4 6 0.000088182 -0.000002511 0.000050494 5 6 0.000080125 -0.000034791 0.000019843 6 6 0.000023727 -0.000040337 -0.000008204 7 1 -0.000009030 0.000000345 -0.000002237 8 1 -0.000001997 0.000002323 0.000002874 9 1 0.000009064 -0.000005098 0.000002262 10 1 0.000000070 -0.000005304 -0.000001919 11 6 0.000101217 0.000017232 0.000034329 12 1 0.000009805 0.000003226 0.000003778 13 1 0.000008991 0.000000377 0.000000775 14 6 0.000156999 0.000032462 0.000169635 15 1 0.000021680 0.000000585 0.000016384 16 1 0.000013016 0.000003675 0.000017701 17 16 -0.000399351 0.000092838 -0.000255375 18 8 0.000213341 -0.000080019 -0.000158616 19 8 -0.000372775 0.000052130 -0.000011088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399351 RMS 0.000098952 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 = 0.038036748 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.30997 # 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 2.721666 -1.203078 -0.546220 2 6 0 1.624567 -1.546265 0.155719 3 6 0 0.815845 -0.550930 0.881042 4 6 0 1.217880 0.874625 0.748585 5 6 0 2.446412 1.158983 -0.012978 6 6 0 3.151955 0.187973 -0.623868 7 1 0 3.323189 -1.941862 -1.073778 8 1 0 1.294843 -2.582685 0.227182 9 1 0 2.753653 2.204074 -0.062388 10 1 0 4.057200 0.400780 -1.189620 11 6 0 0.505904 1.882715 1.279350 12 1 0 -0.411519 1.745497 1.833800 13 1 0 0.783644 2.922345 1.182031 14 6 0 -0.231519 -0.944963 1.624773 15 1 0 -0.849254 -0.270514 2.199680 16 1 0 -0.535398 -1.976398 1.728539 17 16 0 -2.313729 -0.099591 -0.908108 18 8 0 -3.163004 -1.010968 -0.252204 19 8 0 -2.060885 1.284194 -0.868535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 1.089014 2.133888 3.470273 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497886 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470289 2.134009 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 4.916852 4.218684 2.772678 2.142674 3.452876 13 H 4.874617 4.661431 3.486441 2.137661 2.702275 14 C 3.674389 2.442281 1.343640 2.485833 3.778906 15 H 4.600121 3.453274 2.142426 2.773097 4.219091 16 H 4.047346 2.706330 2.139174 3.487496 4.664191 17 S 5.167577 4.328367 3.633042 4.020695 5.004419 18 O 5.895142 4.834644 4.162586 4.873314 6.019258 19 O 5.400297 4.758482 3.834616 3.678740 4.589486 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457674 4.305695 2.494344 0.000000 11 C 3.673687 5.301104 4.655028 2.637405 4.572051 12 H 4.600474 5.999890 4.921997 3.718082 5.560466 13 H 4.043137 5.932831 5.610564 2.438325 4.764366 14 C 4.217562 4.572957 2.639162 4.655555 5.303295 15 H 4.918568 5.560415 3.719413 4.921532 6.000940 16 H 4.880050 4.768948 2.443652 5.612630 5.937893 17 S 5.480619 5.932643 4.525089 5.630317 6.396746 18 O 6.438502 6.603958 4.751053 6.736420 7.416409 19 O 5.332473 6.279954 5.235863 4.967477 6.189869 11 12 13 14 15 11 C 0.000000 12 H 1.080698 0.000000 13 H 1.080482 1.799497 0.000000 14 C 2.942597 2.704564 4.022767 0.000000 15 H 2.705524 2.095181 3.727777 1.080275 0.000000 16 H 4.022292 3.725444 5.102571 1.080263 1.797365 17 S 4.082259 3.813241 4.805674 3.386109 3.439803 18 O 4.917311 4.418166 5.753610 3.481524 3.451586 19 O 3.400007 3.199348 3.870363 3.812127 3.646795 16 17 18 19 16 H 0.000000 17 S 3.692800 0.000000 18 O 3.429244 1.407866 0.000000 19 O 4.438848 1.407251 2.619599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629868 0.5557792 0.5090357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091203963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132034289296E-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=1.74D-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 -0.000017310 -0.000030322 -0.000011757 2 6 0.000008074 -0.000002393 0.000032895 3 6 0.000061311 -0.000005816 0.000095361 4 6 0.000080725 -0.000003085 0.000044912 5 6 0.000074203 -0.000033750 0.000017224 6 6 0.000022315 -0.000039436 -0.000006998 7 1 -0.000008455 0.000000236 -0.000001725 8 1 -0.000001826 0.000002145 0.000002907 9 1 0.000008368 -0.000004900 0.000001931 10 1 0.000000086 -0.000005154 -0.000001660 11 6 0.000091253 0.000015616 0.000025842 12 1 0.000008835 0.000003013 0.000002904 13 1 0.000008010 0.000000162 0.000000044 14 6 0.000148950 0.000030731 0.000157752 15 1 0.000020698 0.000000388 0.000014961 16 1 0.000012496 0.000003600 0.000016611 17 16 -0.000371351 0.000092524 -0.000227131 18 8 0.000213613 -0.000067156 -0.000161342 19 8 -0.000359995 0.000043598 -0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371351 RMS 0.000093419 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 = 0.041205192 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 = 11.57925 # 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 2.720731 -1.205376 -0.547219 2 6 0 1.625235 -1.546916 0.158009 3 6 0 0.821276 -0.550583 0.887262 4 6 0 1.223708 0.874574 0.751753 5 6 0 2.451635 1.156891 -0.011580 6 6 0 3.153887 0.184821 -0.624571 7 1 0 3.318851 -1.944854 -1.077633 8 1 0 1.293408 -2.582674 0.229455 9 1 0 2.761084 2.201330 -0.060644 10 1 0 4.058549 0.396088 -1.191834 11 6 0 0.512452 1.883922 1.281042 12 1 0 -0.404661 1.748072 1.836324 13 1 0 0.790601 2.923242 1.181794 14 6 0 -0.221883 -0.943375 1.637463 15 1 0 -0.836083 -0.267961 2.215014 16 1 0 -0.526193 -1.974484 1.743245 17 16 0 -2.321983 -0.095794 -0.915811 18 8 0 -3.155553 -1.019997 -0.257905 19 8 0 -2.080064 1.289620 -0.868666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470257 3.960486 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 H 3.441516 3.922666 3.497772 2.187189 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 4.916525 4.218314 2.772627 2.142634 3.452923 13 H 4.874462 4.661230 3.486424 2.137652 2.702438 14 C 3.674297 2.442313 1.343603 2.485791 3.778645 15 H 4.599957 3.453271 2.142345 2.772951 4.218651 16 H 4.047254 2.706368 2.139129 3.487455 4.663944 17 S 5.176486 4.340436 3.652121 4.036622 5.017399 18 O 5.886322 4.827687 4.164964 4.877165 6.019974 19 O 5.419960 4.777995 3.858420 3.703097 4.613947 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 C 3.673620 5.300825 4.654698 2.637653 4.572042 12 H 4.600329 5.999450 4.921466 3.718317 5.560383 13 H 4.043145 5.932572 5.610247 2.438773 4.764463 14 C 4.217280 4.572910 2.639298 4.655194 5.302941 15 H 4.918141 5.560303 3.719552 4.920938 6.000417 16 H 4.879768 4.768919 2.443850 5.612274 5.937521 17 S 5.490785 5.938369 4.535114 5.643196 6.405414 18 O 6.433900 6.591299 4.740541 6.739619 7.410857 19 O 5.354849 6.297124 5.251746 4.992077 6.211716 11 12 13 14 15 11 C 0.000000 12 H 1.080690 0.000000 13 H 1.080464 1.799468 0.000000 14 C 2.942770 2.704967 4.022871 0.000000 15 H 2.705818 2.096168 3.727924 1.080274 0.000000 16 H 4.022401 3.725702 5.102635 1.080268 1.797447 17 S 4.096275 3.827560 4.816918 3.412920 3.469814 18 O 4.924974 4.428929 5.761423 3.493524 3.472870 19 O 3.419880 3.214673 3.887650 3.836637 3.671869 16 17 18 19 16 H 0.000000 17 S 3.718188 0.000000 18 O 3.439358 1.407776 0.000000 19 O 4.459929 1.407167 2.619931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557016 0.5534385 0.5072843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556567926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000409 -0.000023 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) = -0.132457499320E-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=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015975 -0.000029933 -0.000008685 2 6 0.000007491 -0.000003134 0.000032159 3 6 0.000055533 -0.000006161 0.000089298 4 6 0.000073704 -0.000003314 0.000039583 5 6 0.000068740 -0.000032681 0.000014789 6 6 0.000021154 -0.000038653 -0.000005712 7 1 -0.000007866 0.000000099 -0.000001239 8 1 -0.000001691 0.000001998 0.000002912 9 1 0.000007728 -0.000004722 0.000001620 10 1 0.000000123 -0.000005031 -0.000001394 11 6 0.000082391 0.000014289 0.000018243 12 1 0.000007980 0.000002840 0.000002112 13 1 0.000007162 -0.000000039 -0.000000576 14 6 0.000139850 0.000029497 0.000145336 15 1 0.000019583 0.000000279 0.000013521 16 1 0.000011847 0.000003577 0.000015442 17 16 -0.000343134 0.000092189 -0.000198849 18 8 0.000213261 -0.000054733 -0.000163809 19 8 -0.000347880 0.000033631 0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347880 RMS 0.000088043 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 = 0.044764606 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 = 11.84853 # 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 2.719834 -1.207790 -0.548036 2 6 0 1.625882 -1.547641 0.160388 3 6 0 0.826606 -0.550261 0.893363 4 6 0 1.229392 0.874493 0.754688 5 6 0 2.456790 1.154721 -0.010297 6 6 0 3.155836 0.181549 -0.625197 7 1 0 3.314615 -1.947994 -1.081150 8 1 0 1.291959 -2.582728 0.231889 9 1 0 2.768427 2.198505 -0.059094 10 1 0 4.059972 0.391234 -1.193889 11 6 0 0.518735 1.885129 1.282274 12 1 0 -0.398135 1.750682 1.838285 13 1 0 0.797251 2.924136 1.180994 14 6 0 -0.212386 -0.941757 1.649935 15 1 0 -0.823062 -0.265349 2.230049 16 1 0 -0.517095 -1.972538 1.757809 17 16 0 -2.329943 -0.091864 -0.923207 18 8 0 -3.147671 -1.029095 -0.264029 19 8 0 -2.099697 1.295177 -0.868321 --------------------------------------------------------------------- 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 2.873049 2.525298 1.487074 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 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184028 3.393833 3.962031 3.470256 2.134009 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 4.916179 4.217928 2.772582 2.142599 3.452973 13 H 4.874288 4.661014 3.486406 2.137643 2.702605 14 C 3.674202 2.442350 1.343568 2.485750 3.778372 15 H 4.599789 3.453273 2.142268 2.772813 4.218196 16 H 4.047156 2.706407 2.139082 3.487413 4.663683 17 S 5.185200 4.352243 3.670676 4.051918 5.029930 18 O 5.877092 4.820355 4.166980 4.880585 6.020251 19 O 5.440158 4.797895 3.882322 3.727461 4.638697 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 C 3.673545 5.300524 4.654346 2.637914 4.572031 12 H 4.600177 5.998985 4.920911 3.718563 5.560297 13 H 4.043146 5.932291 5.609910 2.439241 4.764558 14 C 4.216985 4.572863 2.639449 4.654812 5.302570 15 H 4.917700 5.560190 3.719705 4.920319 5.999873 16 H 4.879470 4.768888 2.444062 5.611897 5.937128 17 S 5.500667 5.944006 4.544978 5.655605 6.413866 18 O 6.428865 6.578237 4.729696 6.742375 7.404870 19 O 5.377724 6.314922 5.268012 5.016920 6.234151 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.080446 1.799437 0.000000 14 C 2.942957 2.705403 4.022984 0.000000 15 H 2.706150 2.097241 3.728102 1.080271 0.000000 16 H 4.022521 3.725989 5.102709 1.080275 1.797532 17 S 4.109454 3.840924 4.827345 3.439103 3.499116 18 O 4.932169 4.439238 5.768756 3.505252 3.493930 19 O 3.439373 3.229321 3.904550 3.861015 3.696611 16 17 18 19 16 H 0.000000 17 S 3.743154 0.000000 18 O 3.449326 1.407692 0.000000 19 O 4.480977 1.407092 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486867 0.5511763 0.5055570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091567096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000027 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) = -0.132855191044E-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=1.77D-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=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-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 -0.000014647 -0.000029522 -0.000005761 2 6 0.000006676 -0.000003719 0.000031196 3 6 0.000049897 -0.000006035 0.000082868 4 6 0.000067110 -0.000003243 0.000034498 5 6 0.000063716 -0.000031589 0.000012544 6 6 0.000020204 -0.000037972 -0.000004376 7 1 -0.000007267 -0.000000060 -0.000000784 8 1 -0.000001590 0.000001886 0.000002883 9 1 0.000007142 -0.000004561 0.000001337 10 1 0.000000180 -0.000004933 -0.000001119 11 6 0.000074524 0.000013242 0.000011439 12 1 0.000007228 0.000002702 0.000001395 13 1 0.000006437 -0.000000217 -0.000001097 14 6 0.000129926 0.000028683 0.000132676 15 1 0.000018354 0.000000244 0.000012084 16 1 0.000011087 0.000003599 0.000014221 17 16 -0.000315170 0.000092013 -0.000170935 18 8 0.000212403 -0.000042612 -0.000166039 19 8 -0.000336210 0.000022092 0.000012971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 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 = 0.048835444 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11781 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -12.11781 2 -0.00952 -11.84853 3 -0.00948 -11.57925 4 -0.00943 -11.30997 5 -0.00938 -11.04068 6 -0.00933 -10.77139 7 -0.00928 -10.50211 8 -0.00922 -10.23282 9 -0.00917 -9.96354 10 -0.00910 -9.69426 11 -0.00904 -9.42498 12 -0.00897 -9.15569 13 -0.00890 -8.88641 14 -0.00882 -8.61712 15 -0.00874 -8.34784 16 -0.00865 -8.07854 17 -0.00856 -7.80925 18 -0.00846 -7.53995 19 -0.00835 -7.27064 20 -0.00823 -7.00134 21 -0.00811 -6.73203 22 -0.00798 -6.46273 23 -0.00784 -6.19342 24 -0.00768 -5.92412 25 -0.00752 -5.65481 26 -0.00734 -5.38551 27 -0.00715 -5.11621 28 -0.00695 -4.84691 29 -0.00673 -4.57761 30 -0.00649 -4.30831 31 -0.00623 -4.03901 32 -0.00595 -3.76972 33 -0.00564 -3.50043 34 -0.00531 -3.23114 35 -0.00494 -2.96185 36 -0.00454 -2.69257 37 -0.00411 -2.42329 38 -0.00365 -2.15401 39 -0.00315 -1.88474 40 -0.00262 -1.61547 41 -0.00207 -1.34620 42 -0.00151 -1.07693 43 -0.00098 -0.80767 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53839 49 -0.00239 0.80762 50 -0.00481 1.07687 51 -0.00831 1.34613 52 -0.01290 1.61541 53 -0.01838 1.88470 54 -0.02450 2.15398 55 -0.03094 2.42326 56 -0.03738 2.69253 57 -0.04351 2.96178 58 -0.04902 3.23094 59 -0.05370 3.49989 60 -0.05744 3.76839 61 -0.06032 4.03648 62 -0.06255 4.30469 63 -0.06428 4.57294 64 -0.06564 4.84122 65 -0.06675 5.10981 66 -0.06768 5.37867 67 -0.06846 5.64761 68 -0.06912 5.91656 69 -0.06967 6.18545 70 -0.07015 6.45430 71 -0.07056 6.72316 72 -0.07093 6.99211 73 -0.07126 7.26115 74 -0.07156 7.53027 75 -0.07184 7.79944 76 -0.07210 8.06865 77 -0.07234 8.33787 78 -0.07257 8.60710 79 -0.07278 8.87634 80 -0.07299 9.14559 81 -0.07318 9.41485 82 -0.07336 9.68412 83 -0.07353 9.95340 84 -0.07370 10.22269 85 -0.07385 10.49198 86 -0.07400 10.76128 87 -0.07414 11.03058 88 -0.07427 11.29988 89 -0.07439 11.56918 90 -0.07450 11.83849 91 -0.07460 12.10779 92 -0.07470 12.37709 93 -0.07479 12.64640 94 -0.07487 12.91570 95 -0.07494 13.18501 96 -0.07500 13.45431 97 -0.07506 13.72362 98 -0.07510 13.99292 99 -0.07514 14.26223 -------------------------------------------------------------------------- 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 2.719834 -1.207790 -0.548036 2 6 0 1.625882 -1.547641 0.160388 3 6 0 0.826606 -0.550261 0.893363 4 6 0 1.229392 0.874493 0.754688 5 6 0 2.456790 1.154721 -0.010297 6 6 0 3.155836 0.181549 -0.625197 7 1 0 3.314615 -1.947994 -1.081150 8 1 0 1.291959 -2.582728 0.231889 9 1 0 2.768427 2.198505 -0.059094 10 1 0 4.059972 0.391234 -1.193889 11 6 0 0.518735 1.885129 1.282274 12 1 0 -0.398135 1.750682 1.838285 13 1 0 0.797251 2.924136 1.180994 14 6 0 -0.212386 -0.941757 1.649935 15 1 0 -0.823062 -0.265349 2.230049 16 1 0 -0.517095 -1.972538 1.757809 17 16 0 -2.329943 -0.091864 -0.923207 18 8 0 -3.147671 -1.029095 -0.264029 19 8 0 -2.099697 1.295177 -0.868321 --------------------------------------------------------------------- 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 2.873049 2.525298 1.487074 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 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184028 3.393833 3.962031 3.470256 2.134009 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 4.916179 4.217928 2.772582 2.142599 3.452973 13 H 4.874288 4.661014 3.486406 2.137643 2.702605 14 C 3.674202 2.442350 1.343568 2.485750 3.778372 15 H 4.599789 3.453273 2.142268 2.772813 4.218196 16 H 4.047156 2.706407 2.139082 3.487413 4.663683 17 S 5.185200 4.352243 3.670676 4.051918 5.029930 18 O 5.877092 4.820355 4.166980 4.880585 6.020251 19 O 5.440158 4.797895 3.882322 3.727461 4.638697 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 C 3.673545 5.300524 4.654346 2.637914 4.572031 12 H 4.600177 5.998985 4.920911 3.718563 5.560297 13 H 4.043146 5.932291 5.609910 2.439241 4.764558 14 C 4.216985 4.572863 2.639449 4.654812 5.302570 15 H 4.917700 5.560190 3.719705 4.920319 5.999873 16 H 4.879470 4.768888 2.444062 5.611897 5.937128 17 S 5.500667 5.944006 4.544978 5.655605 6.413866 18 O 6.428865 6.578237 4.729696 6.742375 7.404870 19 O 5.377724 6.314922 5.268012 5.016920 6.234151 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.080446 1.799437 0.000000 14 C 2.942957 2.705403 4.022984 0.000000 15 H 2.706150 2.097241 3.728102 1.080271 0.000000 16 H 4.022521 3.725989 5.102709 1.080275 1.797532 17 S 4.109454 3.840924 4.827345 3.439103 3.499116 18 O 4.932169 4.439238 5.768756 3.505252 3.493930 19 O 3.439373 3.229321 3.904550 3.861015 3.696611 16 17 18 19 16 H 0.000000 17 S 3.743154 0.000000 18 O 3.449326 1.407692 0.000000 19 O 4.480977 1.407092 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486867 0.5511763 0.5055570 ********************************************************************** 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 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 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 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840998 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842796 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.389936 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837127 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854293 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.570556 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148142 11 C -0.330070 12 H 0.159002 13 H 0.157204 14 C -0.389936 15 H 0.161987 16 H 0.162873 17 S 1.145707 18 O -0.576602 19 O -0.570556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 11 C -0.013864 14 C -0.065075 17 S 1.145707 18 O -0.576602 19 O -0.570556 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148142 11 C -0.330070 12 H 0.159002 13 H 0.157204 14 C -0.389936 15 H 0.161987 16 H 0.162873 17 S 1.145707 18 O -0.576602 19 O -0.570556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 11 C -0.013864 14 C -0.065075 17 S 1.145707 18 O -0.576602 19 O -0.570556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220091567096D+02 E-N=-5.727543065348D+02 KE=-3.406294784085D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 7 minutes 45.6 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:27:46 2017.