Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043298/Gau-6188.inp" -scrdir="/home/scan-user-1/run/10043298/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6189. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1146195.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(4,14)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=14/1,23; 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=1,101=4,102=14/23(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=1,101=4,102=14/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71875 -1.13953 -0.45112 C 1.56563 -1.55528 0.12462 C 0.58463 -0.60644 0.64633 C 0.88536 0.81545 0.51381 C 2.13038 1.19741 -0.14337 C 3.01055 0.27166 -0.5929 H 3.45786 -1.84886 -0.82397 H 1.33706 -2.61444 0.23608 H 2.32776 2.26492 -0.24799 H 3.94752 0.55307 -1.0682 S -1.98394 -0.16858 -0.60379 O -1.45927 1.18649 -0.55398 O -3.25499 -0.6512 -0.16751 C -0.04294 1.76566 0.85107 H -0.86729 1.59264 1.53326 H 0.06649 2.80515 0.56459 C -0.63161 -1.04443 1.10559 H -0.88962 -2.09564 1.1254 H -1.2472 -0.46891 1.78913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718749 -1.139528 -0.451116 2 6 0 1.565627 -1.555281 0.124622 3 6 0 0.584632 -0.606444 0.646330 4 6 0 0.885360 0.815451 0.513805 5 6 0 2.130376 1.197408 -0.143367 6 6 0 3.010547 0.271660 -0.592899 7 1 0 3.457859 -1.848858 -0.823973 8 1 0 1.337058 -2.614436 0.236082 9 1 0 2.327761 2.264923 -0.247986 10 1 0 3.947524 0.553071 -1.068196 11 16 0 -1.983940 -0.168575 -0.603790 12 8 0 -1.459266 1.186485 -0.553982 13 8 0 -3.254985 -0.651200 -0.167505 14 6 0 -0.042937 1.765662 0.851074 15 1 0 -0.867294 1.592642 1.533255 16 1 0 0.066489 2.805147 0.564585 17 6 0 -0.631609 -1.044429 1.105592 18 1 0 -0.889618 -2.095642 1.125395 19 1 0 -1.247197 -0.468913 1.789130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848566 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354175 7 H 1.090163 2.136952 3.458441 3.937759 3.391928 8 H 2.134635 1.089255 2.183227 3.470632 3.911967 9 H 3.432844 3.913265 3.476068 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456648 2.138342 11 S 4.804305 3.879815 2.889999 3.232678 4.359529 12 O 4.782962 4.138570 2.972013 2.602903 3.613067 13 O 6.000366 4.913349 3.925174 4.444964 5.693860 14 C 4.214586 3.760834 2.462245 1.370542 2.456647 15 H 4.925666 4.220518 2.780414 2.171428 3.457354 16 H 4.860719 4.631880 3.451682 2.152212 2.710286 17 C 3.695576 2.459902 1.371858 2.471955 3.770185 18 H 4.052142 2.705876 2.149564 3.463965 4.644814 19 H 4.604037 3.444236 2.163447 2.797114 4.233104 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437634 2.491510 0.000000 9 H 2.135008 4.304890 5.002395 0.000000 10 H 1.087670 2.463469 4.306829 2.495358 0.000000 11 S 5.013863 5.699562 4.209115 4.963796 5.993222 12 O 4.562636 5.784835 4.784415 3.949460 5.467998 13 O 6.347403 6.850373 5.010393 6.298992 7.357829 14 C 3.693354 5.303406 4.633342 2.660339 4.591051 15 H 4.615536 6.008943 4.923549 3.719295 5.570523 16 H 4.052876 5.923618 5.576212 2.462816 4.774961 17 C 4.228742 4.592829 2.663948 4.641320 5.314680 18 H 4.875237 4.770901 2.453184 5.590369 5.935104 19 H 4.934663 5.556087 3.700487 4.940043 6.016136 11 12 13 14 15 11 S 0.000000 12 O 1.453943 0.000000 13 O 1.427875 2.598280 0.000000 14 C 3.102482 2.077406 4.146803 0.000000 15 H 2.985924 2.207250 3.691677 1.083915 0.000000 16 H 3.796364 2.489817 4.849173 1.083780 1.811199 17 C 2.349022 2.901065 2.942364 2.882347 2.681900 18 H 2.810909 3.730571 3.058262 3.962548 3.710834 19 H 2.521718 2.876715 2.809424 2.706200 2.111826 16 17 18 19 16 H 0.000000 17 C 3.949590 0.000000 18 H 5.024578 1.082594 0.000000 19 H 3.734267 1.085077 1.792946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113775 0.6908578 0.5919446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165641596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778316955E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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 -- -0.48165 -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 0.28861 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 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 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 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638809 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633190 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852234 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821415 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 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 S 1.198155 12 O -0.638809 13 O -0.633190 14 C -0.089121 15 H 0.147592 16 H 0.147766 17 C -0.543476 18 H 0.176693 19 H 0.178585 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 0.204524 4 C -0.142572 5 C 0.073553 6 C -0.066661 11 S 1.198155 12 O -0.638809 13 O -0.633190 14 C 0.206237 17 C -0.188199 APT charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 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 S 1.198155 12 O -0.638809 13 O -0.633190 14 C -0.089121 15 H 0.147592 16 H 0.147766 17 C -0.543476 18 H 0.176693 19 H 0.178585 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 0.204524 4 C -0.142572 5 C 0.073553 6 C -0.066661 11 S 1.198155 12 O -0.638809 13 O -0.633190 14 C 0.206237 17 C -0.188199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3803 Tot= 2.9004 N-N= 3.373165641596D+02 E-N=-6.031499260777D+02 KE=-3.430472086958D+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 0.000002281 0.000001641 -0.000001058 2 6 -0.000002193 0.000000220 0.000001326 3 6 0.000002780 0.000002897 -0.000002768 4 6 0.000009411 -0.000009943 -0.000000250 5 6 -0.000003069 0.000001289 0.000002849 6 6 0.000000748 -0.000002943 -0.000000715 7 1 -0.000000367 0.000000305 0.000000160 8 1 0.000000035 0.000000097 -0.000000150 9 1 0.000000033 -0.000000206 0.000000024 10 1 -0.000000096 -0.000000040 0.000000043 11 16 0.000002142 -0.000012178 0.000004847 12 8 0.000008003 0.000012423 0.000006919 13 8 0.000000573 -0.000000142 0.000000537 14 6 -0.000018467 0.000000702 -0.000014737 15 1 0.000001265 -0.000000116 0.000003509 16 1 0.000002743 0.000001844 0.000003134 17 6 -0.000005829 0.000004217 -0.000001550 18 1 -0.000000395 0.000000828 -0.000000860 19 1 0.000000403 -0.000000896 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018467 RMS 0.000004869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 14 0 0 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 2.766642 -1.137190 -0.432180 2 6 0 1.612239 -1.553235 0.144113 3 6 0 0.632351 -0.604050 0.661485 4 6 0 0.931629 0.813380 0.528730 5 6 0 2.175115 1.198094 -0.124470 6 6 0 3.057734 0.272239 -0.573662 7 1 0 3.505226 -1.847510 -0.804354 8 1 0 1.384357 -2.612418 0.255835 9 1 0 2.372622 2.265557 -0.228726 10 1 0 3.994817 0.555498 -1.047488 11 16 0 -1.930271 -0.169359 -0.579490 12 8 0 -1.399293 1.190535 -0.523167 13 8 0 -3.206410 -0.647278 -0.148232 14 6 0 -0.011769 1.761250 0.853762 15 1 0 -0.818509 1.591679 1.558844 16 1 0 0.093418 2.798967 0.557704 17 6 0 -0.594650 -1.039287 1.109597 18 1 0 -0.849647 -2.091423 1.129952 19 1 0 -1.197604 -0.470819 1.810916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456734 1.459043 0.000000 4 C 2.845232 2.492394 1.454750 0.000000 5 C 2.428608 2.821131 2.499114 1.456343 0.000000 6 C 1.446113 2.436599 2.859363 2.455285 1.355727 7 H 1.090218 2.137659 3.456629 3.934571 3.392217 8 H 2.135504 1.089165 2.182569 3.466341 3.910234 9 H 3.431520 3.911568 3.472127 2.181518 1.090576 10 H 2.179956 3.397550 3.946051 3.454575 2.139207 11 S 4.797852 3.871445 2.880279 3.222483 4.350996 12 O 4.773008 4.128301 2.958296 2.584943 3.596583 13 O 5.999833 4.911781 3.923467 4.440175 5.689180 14 C 4.215942 3.758565 2.458964 1.376264 2.461005 15 H 4.925872 4.219062 2.780553 2.174826 3.456912 16 H 4.859972 4.628125 3.446990 2.155457 2.713231 17 C 3.699317 2.463059 1.376868 2.469678 3.768341 18 H 4.053192 2.705995 2.151292 3.460100 4.641518 19 H 4.603344 3.441667 2.165104 2.797642 4.231575 6 7 8 9 10 6 C 0.000000 7 H 2.178717 0.000000 8 H 3.436496 2.491419 0.000000 9 H 2.135807 4.304818 5.000611 0.000000 10 H 1.087599 2.464399 4.306837 2.495233 0.000000 11 S 5.007518 5.693099 4.201555 4.956485 5.987579 12 O 4.550924 5.776079 4.776820 3.933156 5.456612 13 O 6.345550 6.849606 5.010008 6.294179 7.356154 14 C 3.698181 5.304880 4.629865 2.666726 4.595794 15 H 4.616683 6.008944 4.921878 3.719252 5.570884 16 H 4.056047 5.923292 5.571421 2.469367 4.778150 17 C 4.230056 4.596239 2.668355 4.638729 5.315973 18 H 4.874098 4.771368 2.454850 5.586797 5.934330 19 H 4.934192 5.554414 3.697464 4.939070 6.015400 11 12 13 14 15 11 S 0.000000 12 O 1.460966 0.000000 13 O 1.429308 2.604574 0.000000 14 C 3.076055 2.036387 4.124406 0.000000 15 H 2.984920 2.198408 3.691762 1.084769 0.000000 16 H 3.768220 2.446124 4.823257 1.084237 1.814231 17 C 2.322428 2.878450 2.925251 2.871969 2.678417 18 H 2.790031 3.715665 3.045265 3.952393 3.708121 19 H 2.518277 2.872059 2.811529 2.702680 2.112144 16 17 18 19 16 H 0.000000 17 C 3.938301 0.000000 18 H 5.013258 1.082788 0.000000 19 H 3.732127 1.085613 1.791966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253789 0.6934996 0.5933536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6698653127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.089557 0.001998 0.034228 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) = -0.392564879377E-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 0.000162418 0.000282954 0.000021625 2 6 -0.000269131 0.000151002 0.000261551 3 6 0.000449523 0.000344120 -0.000530932 4 6 0.000247410 -0.000761956 -0.000501306 5 6 -0.000484726 -0.000000904 0.000214760 6 6 0.000016011 -0.000256181 0.000087220 7 1 -0.000005601 0.000003612 0.000008942 8 1 -0.000003885 0.000009043 0.000009920 9 1 -0.000025691 -0.000005887 0.000006013 10 1 -0.000005966 0.000011836 0.000018386 11 16 0.001718554 -0.001087404 0.001863297 12 8 0.002299862 0.001053337 0.002086358 13 8 0.000129017 0.000378156 0.000184018 14 6 -0.002627660 -0.000547043 -0.001930810 15 1 0.000188277 0.000057499 0.000056810 16 1 -0.000151153 -0.000073028 -0.000171045 17 6 -0.001707835 0.000537693 -0.001639206 18 1 -0.000047052 0.000020606 -0.000087533 19 1 0.000117627 -0.000117455 0.000041933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627660 RMS 0.000812609 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 = 0.070571725 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 2.767229 -1.135766 -0.431784 2 6 0 1.611179 -1.552108 0.145562 3 6 0 0.633487 -0.602341 0.658321 4 6 0 0.931320 0.809604 0.525531 5 6 0 2.172455 1.197609 -0.123292 6 6 0 3.057600 0.271246 -0.572863 7 1 0 3.504733 -1.847471 -0.803618 8 1 0 1.383899 -2.611335 0.257000 9 1 0 2.370307 2.264917 -0.227622 10 1 0 3.994395 0.556720 -1.045766 11 16 0 -1.924845 -0.171661 -0.573980 12 8 0 -1.386405 1.195066 -0.510733 13 8 0 -3.205821 -0.645224 -0.147153 14 6 0 -0.029209 1.755592 0.838081 15 1 0 -0.814883 1.591025 1.568679 16 1 0 0.075505 2.792147 0.535988 17 6 0 -0.605556 -1.034732 1.096085 18 1 0 -0.855474 -2.088259 1.119212 19 1 0 -1.193216 -0.474779 1.817412 --------------------------------------------------------------------- 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 2.486819 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 3.930539 3.392686 8 H 2.136663 1.089053 2.181796 3.461180 3.908260 9 H 3.429850 3.909632 3.467363 2.180793 1.090493 10 H 2.178857 3.397961 3.942466 3.451862 2.140364 11 S 4.792210 3.863527 2.872127 3.213951 4.343489 12 O 4.763579 4.118641 2.945730 2.567931 3.579889 13 O 5.999914 4.910357 3.923125 4.436774 5.685285 14 C 4.218124 3.756506 2.455876 1.383906 2.466356 15 H 4.926334 4.217858 2.781615 2.178991 3.455682 16 H 4.859060 4.624206 3.442217 2.159399 2.715585 17 C 3.704088 2.466796 1.383411 2.467609 3.766640 18 H 4.054234 2.705518 2.153457 3.455822 4.637791 19 H 4.602272 3.438074 2.167166 2.798615 4.229770 6 7 8 9 10 6 C 0.000000 7 H 2.177644 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 S 5.002093 5.686950 4.194083 4.950273 5.982518 12 O 4.539437 5.767673 4.769978 3.916327 5.444883 13 O 6.344414 6.848933 5.009437 6.290358 7.354949 14 C 3.704381 5.307163 4.626509 2.674474 4.601691 15 H 4.617807 6.009170 4.920872 3.718369 5.570840 16 H 4.059235 5.922854 5.566628 2.475316 4.780876 17 C 4.231983 4.600423 2.673513 4.636339 5.317874 18 H 4.872631 4.771442 2.455975 5.582989 5.933319 19 H 4.933498 5.552009 3.693411 4.938298 6.014406 11 12 13 14 15 11 S 0.000000 12 O 1.470327 0.000000 13 O 1.430854 2.613261 0.000000 14 C 3.049862 1.993858 4.101886 0.000000 15 H 2.988321 2.192572 3.696143 1.085421 0.000000 16 H 3.744007 2.404885 4.800969 1.084745 1.817123 17 C 2.296636 2.857199 2.908391 2.860883 2.676147 18 H 2.771968 3.703895 3.034825 3.941693 3.706859 19 H 2.519111 2.871578 2.817649 2.699732 2.114840 16 17 18 19 16 H 0.000000 17 C 3.927156 0.000000 18 H 5.002523 1.083012 0.000000 19 H 3.731555 1.085912 1.790216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385376 0.6958870 0.5946065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865334535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.464853379725E-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 0.000319133 0.000587739 0.000061008 2 6 -0.000515296 0.000379160 0.000576132 3 6 0.000805667 0.000664299 -0.001175455 4 6 0.000320772 -0.001532861 -0.001147667 5 6 -0.001006573 -0.000077291 0.000501591 6 6 0.000019798 -0.000515949 0.000223230 7 1 -0.000016209 0.000003551 0.000015955 8 1 -0.000011944 0.000025608 0.000026102 9 1 -0.000060154 -0.000016223 0.000024475 10 1 -0.000012199 0.000031007 0.000040193 11 16 0.004327811 -0.002411305 0.004572665 12 8 0.005706201 0.002455649 0.005301644 13 8 0.000242217 0.000822735 0.000460325 14 6 -0.006174082 -0.001629574 -0.004927273 15 1 0.000297931 0.000064491 0.000184756 16 1 -0.000426834 -0.000160707 -0.000504179 17 6 -0.003900975 0.001436720 -0.004125712 18 1 -0.000134899 0.000072835 -0.000246440 19 1 0.000219634 -0.000199884 0.000138650 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174082 RMS 0.001974695 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038373513 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 = 0.53840 # 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 2.768003 -1.134185 -0.431541 2 6 0 1.609990 -1.550936 0.147147 3 6 0 0.635271 -0.600516 0.655031 4 6 0 0.931653 0.805494 0.522286 5 6 0 2.169803 1.197173 -0.121854 6 6 0 3.057593 0.269930 -0.572159 7 1 0 3.504108 -1.847516 -0.803183 8 1 0 1.383389 -2.610255 0.257922 9 1 0 2.368171 2.264242 -0.226633 10 1 0 3.993885 0.557886 -1.044427 11 16 0 -1.919847 -0.174303 -0.568817 12 8 0 -1.373292 1.200669 -0.498479 13 8 0 -3.205486 -0.643534 -0.146059 14 6 0 -0.047226 1.750104 0.822500 15 1 0 -0.809643 1.591532 1.579575 16 1 0 0.059548 2.786009 0.516676 17 6 0 -0.616686 -1.030139 1.083175 18 1 0 -0.860315 -2.085313 1.110125 19 1 0 -1.187443 -0.479566 1.825375 --------------------------------------------------------------------- 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 1.443027 0.000000 5 C 2.426722 2.817420 2.487976 1.449601 0.000000 6 C 1.440547 2.434853 2.851547 2.450359 1.360414 7 H 1.090325 2.139806 3.451322 3.925921 3.393333 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 3.938318 3.448647 2.141753 11 S 4.787082 3.855836 2.864976 3.206487 4.336583 12 O 4.754614 4.109518 2.934140 2.551645 3.563057 13 O 6.000401 4.908988 3.923648 4.434218 5.681771 14 C 4.221049 3.754907 2.453418 1.393061 2.472398 15 H 4.926832 4.216821 2.783457 2.183536 3.453618 16 H 4.858268 4.620554 3.437899 2.164033 2.717590 17 C 3.709624 2.470924 1.391143 2.466070 3.765307 18 H 4.055376 2.704680 2.156041 3.451590 4.634016 19 H 4.600842 3.433645 2.169474 2.799998 4.227795 6 7 8 9 10 6 C 0.000000 7 H 2.176310 0.000000 8 H 3.433287 2.491016 0.000000 9 H 2.138217 4.304570 4.996530 0.000000 10 H 1.087474 2.466585 4.306730 2.494672 0.000000 11 S 4.997226 5.681008 4.186733 4.944764 5.977837 12 O 4.528184 5.759627 4.763883 3.899184 5.433031 13 O 6.343670 6.848360 5.008890 6.287075 7.354008 14 C 3.711589 5.310149 4.623650 2.683125 4.608403 15 H 4.618670 6.009412 4.920485 3.716643 5.570251 16 H 4.062572 5.922548 5.562300 2.480824 4.783366 17 C 4.234459 4.605149 2.679200 4.634428 5.320328 18 H 4.871064 4.771319 2.456832 5.579308 5.932273 19 H 4.932570 5.548987 3.688621 4.937774 6.013172 11 12 13 14 15 11 S 0.000000 12 O 1.481290 0.000000 13 O 1.432400 2.623399 0.000000 14 C 3.024205 1.950721 4.079488 0.000000 15 H 2.994381 2.188328 3.703161 1.086089 0.000000 16 H 3.722869 2.365771 4.781364 1.085370 1.819897 17 C 2.271510 2.837355 2.891775 2.849910 2.675221 18 H 2.755615 3.694379 3.025980 3.931192 3.707040 19 H 2.522252 2.873678 2.825940 2.697644 2.119575 16 17 18 19 16 H 0.000000 17 C 3.916785 0.000000 18 H 4.992807 1.083270 0.000000 19 H 3.732514 1.086165 1.788021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508709 0.6981048 0.5957348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747384170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611379894605E-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 0.000592702 0.001040666 0.000069045 2 6 -0.000865852 0.000710575 0.001042673 3 6 0.001428563 0.001085843 -0.002074667 4 6 0.000582042 -0.002610302 -0.002019070 5 6 -0.001682331 -0.000182367 0.000984508 6 6 0.000063406 -0.000965688 0.000377447 7 1 -0.000035838 0.000000387 0.000016050 8 1 -0.000025245 0.000049364 0.000039395 9 1 -0.000103088 -0.000033029 0.000045145 10 1 -0.000024880 0.000056122 0.000055767 11 16 0.007499760 -0.004564847 0.007902985 12 8 0.010471275 0.004933902 0.009619972 13 8 0.000234182 0.001239236 0.000862465 14 6 -0.011159885 -0.003108726 -0.009059772 15 1 0.000466695 0.000104840 0.000415110 16 1 -0.000734095 -0.000278192 -0.000870204 17 6 -0.006871347 0.002709703 -0.007326560 18 1 -0.000222098 0.000136778 -0.000414520 19 1 0.000386033 -0.000324265 0.000334231 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159885 RMS 0.003560965 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 = 0.016175057 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 = 0.26923 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 2.768954 -1.132480 -0.431424 2 6 0 1.608681 -1.549744 0.148850 3 6 0 0.637556 -0.598730 0.651625 4 6 0 0.932518 0.801230 0.518976 5 6 0 2.167161 1.196805 -0.120187 6 6 0 3.057695 0.268337 -0.571532 7 1 0 3.503375 -1.847635 -0.802994 8 1 0 1.382867 -2.609218 0.258625 9 1 0 2.366199 2.263562 -0.225752 10 1 0 3.993299 0.559010 -1.043437 11 16 0 -1.915208 -0.177237 -0.563960 12 8 0 -1.360036 1.207186 -0.486370 13 8 0 -3.205349 -0.642128 -0.144948 14 6 0 -0.065696 1.744767 0.807020 15 1 0 -0.803088 1.593042 1.590869 16 1 0 0.045290 2.780509 0.499555 17 6 0 -0.627932 -1.025560 1.070871 18 1 0 -0.864476 -2.082557 1.102227 19 1 0 -1.180637 -0.484959 1.834186 --------------------------------------------------------------------- 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 2.831076 2.474120 1.436832 0.000000 5 C 2.425818 2.815637 2.481800 1.445459 0.000000 6 C 1.437112 2.433930 2.846926 2.447358 1.363384 7 H 1.090360 2.141171 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 S 4.782408 3.848333 2.858655 3.199952 4.330204 12 O 4.746115 4.100908 2.923480 2.536005 3.546169 13 O 6.001234 4.907644 3.924835 4.432383 5.678569 14 C 4.224634 3.753735 2.451671 1.403446 2.479037 15 H 4.927232 4.215822 2.785947 2.188206 3.450665 16 H 4.857628 4.617173 3.434118 2.169124 2.719290 17 C 3.715798 2.475344 1.399789 2.465107 3.764315 18 H 4.056667 2.703576 2.158909 3.447550 4.630263 19 H 4.599080 3.428471 2.171916 2.801692 4.225594 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 S 4.992831 5.675245 4.179530 4.939872 5.973477 12 O 4.517193 5.751952 4.758516 3.881840 5.421131 13 O 6.343236 6.847864 5.008397 6.284243 7.353268 14 C 3.719653 5.313734 4.621283 2.692561 4.615805 15 H 4.619141 6.009531 4.920596 3.714040 5.569032 16 H 4.066057 5.922390 5.558446 2.485946 4.785673 17 C 4.237393 4.610301 2.685336 4.632966 5.323245 18 H 4.869456 4.771077 2.457557 5.575800 5.931251 19 H 4.931368 5.545409 3.683262 4.937384 6.011672 11 12 13 14 15 11 S 0.000000 12 O 1.493608 0.000000 13 O 1.433930 2.634712 0.000000 14 C 2.999063 1.907136 4.057207 0.000000 15 H 3.002330 2.184948 3.712129 1.086823 0.000000 16 H 3.704441 2.328591 4.764083 1.086101 1.822303 17 C 2.247088 2.818888 2.875468 2.839091 2.675473 18 H 2.740522 3.686683 3.018272 3.920919 3.708446 19 H 2.526933 2.877589 2.835689 2.696264 2.125991 16 17 18 19 16 H 0.000000 17 C 3.907146 0.000000 18 H 4.984005 1.083596 0.000000 19 H 3.734624 1.086453 1.785509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624175 0.7001746 0.5967479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391328139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.853455841894E-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 0.000997858 0.001635594 0.000042669 2 6 -0.001326257 0.001104102 0.001655809 3 6 0.002312500 0.001482660 -0.003220183 4 6 0.001056568 -0.003869185 -0.003125778 5 6 -0.002482481 -0.000270196 0.001659674 6 6 0.000152482 -0.001617158 0.000547786 7 1 -0.000063505 -0.000006508 0.000008670 8 1 -0.000040443 0.000075589 0.000046739 9 1 -0.000150493 -0.000053118 0.000064016 10 1 -0.000044332 0.000086363 0.000062546 11 16 0.011000593 -0.007606035 0.011633825 12 8 0.016366219 0.008560228 0.014818451 13 8 0.000104606 0.001618238 0.001373006 14 6 -0.017386070 -0.004873986 -0.014095345 15 1 0.000709526 0.000195014 0.000708641 16 1 -0.001039102 -0.000401621 -0.001225293 17 6 -0.010476629 0.004230134 -0.010974381 18 1 -0.000307445 0.000204129 -0.000583678 19 1 0.000616405 -0.000494244 0.000602828 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386070 RMS 0.005497439 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 = 0.008358467 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 = 1.07688 # 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 2.770049 -1.130698 -0.431390 2 6 0 1.607283 -1.548562 0.150645 3 6 0 0.640109 -0.597154 0.648122 4 6 0 0.933711 0.797048 0.515579 5 6 0 2.164546 1.196514 -0.118339 6 6 0 3.057876 0.266543 -0.570946 7 1 0 3.502558 -1.847813 -0.802981 8 1 0 1.382369 -2.608254 0.259144 9 1 0 2.364355 2.262900 -0.224977 10 1 0 3.992648 0.560118 -1.042727 11 16 0 -1.910827 -0.180423 -0.559331 12 8 0 -1.346686 1.214470 -0.474346 13 8 0 -3.205361 -0.640910 -0.143815 14 6 0 -0.084473 1.739499 0.791592 15 1 0 -0.795496 1.595412 1.601960 16 1 0 0.032420 2.775527 0.484296 17 6 0 -0.639165 -1.021026 1.059089 18 1 0 -0.868251 -2.079964 1.095023 19 1 0 -1.173150 -0.490774 1.843276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365797 0.000000 3 C 2.446765 1.445022 0.000000 4 C 2.825790 2.467542 1.430932 0.000000 5 C 2.424985 2.813954 2.475604 1.440965 0.000000 6 C 1.433389 2.433007 2.842129 2.444186 1.366652 7 H 1.090368 2.142667 3.444338 3.915720 3.395134 8 H 2.141416 1.088717 2.178711 3.444290 3.902635 9 H 3.423989 3.904036 3.451845 2.178047 1.090171 10 H 2.174245 3.400094 3.929092 3.441155 2.145099 11 S 4.778074 3.840959 2.852873 3.194101 4.324245 12 O 4.738054 4.092785 2.913635 2.520794 3.529279 13 O 6.002343 4.906331 3.926413 4.431077 5.675621 14 C 4.228713 3.752892 2.450622 1.414602 2.486141 15 H 4.927403 4.214764 2.788927 2.192662 3.446795 16 H 4.857127 4.614029 3.430904 2.174324 2.720737 17 C 3.722405 2.479938 1.408937 2.464698 3.763591 18 H 4.058112 2.702315 2.161851 3.443838 4.626599 19 H 4.597002 3.422678 2.174309 2.803592 4.223161 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 S 4.988780 5.669593 4.172458 4.935463 5.969346 12 O 4.506446 5.744627 4.753837 3.864351 5.409225 13 O 6.343032 6.847429 5.008003 6.281754 7.352676 14 C 3.728333 5.317731 4.619317 2.702614 4.623698 15 H 4.619079 6.009393 4.921084 3.710512 5.567093 16 H 4.069634 5.922348 5.555012 2.490738 4.787823 17 C 4.240632 4.615707 2.691804 4.631860 5.326475 18 H 4.867856 4.770774 2.458267 5.572487 5.930291 19 H 4.929866 5.541342 3.677483 4.937037 6.009897 11 12 13 14 15 11 S 0.000000 12 O 1.507051 0.000000 13 O 1.435451 2.646953 0.000000 14 C 2.974334 1.863179 4.035006 0.000000 15 H 3.011433 2.181736 3.722407 1.087663 0.000000 16 H 3.688226 2.292995 4.748662 1.086945 1.824086 17 C 2.223291 2.801687 2.859515 2.828380 2.676732 18 H 2.726189 3.680368 3.011259 3.910841 3.710885 19 H 2.532392 2.882593 2.846218 2.695436 2.133783 16 17 18 19 16 H 0.000000 17 C 3.898106 0.000000 18 H 4.975941 1.084031 0.000000 19 H 3.737506 1.086856 1.782799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732769 0.7021323 0.5976638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862029888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120427799245E-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 0.001485182 0.002273770 0.000005316 2 6 -0.001831836 0.001483791 0.002338162 3 6 0.003215473 0.001655896 -0.004491223 4 6 0.001583334 -0.004982236 -0.004383678 5 6 -0.003295944 -0.000306265 0.002441233 6 6 0.000270155 -0.002363599 0.000736099 7 1 -0.000095020 -0.000016814 -0.000003562 8 1 -0.000051921 0.000097683 0.000047868 9 1 -0.000196215 -0.000071649 0.000079233 10 1 -0.000068939 0.000119380 0.000061260 11 16 0.014546735 -0.011189914 0.015430326 12 8 0.022662792 0.012902318 0.020350696 13 8 -0.000089347 0.001984769 0.001935784 14 6 -0.024075651 -0.006775288 -0.019482452 15 1 0.000992556 0.000325711 0.000981394 16 1 -0.001310252 -0.000513405 -0.001526767 17 6 -0.014210651 0.005789935 -0.014628690 18 1 -0.000399145 0.000269205 -0.000760312 19 1 0.000868691 -0.000683290 0.000869313 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075651 RMS 0.007564891 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 = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510685 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 = 1.34614 # 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 2.771245 -1.128897 -0.431391 2 6 0 1.605846 -1.547420 0.152499 3 6 0 0.642666 -0.595924 0.644543 4 6 0 0.934996 0.793169 0.512078 5 6 0 2.161987 1.196300 -0.116368 6 6 0 3.058105 0.264641 -0.570364 7 1 0 3.501680 -1.848039 -0.803081 8 1 0 1.381934 -2.607386 0.259527 9 1 0 2.362604 2.262276 -0.224280 10 1 0 3.991941 0.561233 -1.042220 11 16 0 -1.906583 -0.183815 -0.554833 12 8 0 -1.333279 1.222362 -0.462327 13 8 0 -3.205466 -0.639781 -0.142657 14 6 0 -0.103413 1.734184 0.776131 15 1 0 -0.787191 1.598466 1.612301 16 1 0 0.020599 2.770910 0.470519 17 6 0 -0.650268 -1.016538 1.047688 18 1 0 -0.871941 -2.077479 1.088024 19 1 0 -1.165351 -0.496816 1.852106 --------------------------------------------------------------------- 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 1.425687 0.000000 5 C 2.424248 2.812398 2.469695 1.436303 0.000000 6 C 1.429528 2.432109 2.837414 2.441028 1.370084 7 H 1.090345 2.144222 3.440547 3.910689 3.396226 8 H 2.143242 1.088632 2.177323 3.439086 3.901001 9 H 3.421979 3.902362 3.447079 2.176824 1.090044 10 H 2.172499 3.401061 3.924516 3.437230 2.146915 11 S 4.773939 3.833653 2.847280 3.188631 4.318591 12 O 4.730380 4.085115 2.904425 2.505742 3.512443 13 O 6.003639 4.905064 3.928069 4.430062 5.672869 14 C 4.233084 3.752254 2.450173 1.426017 2.493574 15 H 4.927236 4.213579 2.792202 2.196570 3.442046 16 H 4.856747 4.611087 3.428239 2.179290 2.722016 17 C 3.729216 2.484603 1.418139 2.464747 3.763038 18 H 4.059709 2.701037 2.164651 3.440546 4.623085 19 H 4.594635 3.416426 2.176454 2.805564 4.220510 6 7 8 9 10 6 C 0.000000 7 H 2.171251 0.000000 8 H 3.427362 2.489792 0.000000 9 H 2.143371 4.304322 4.990931 0.000000 10 H 1.087504 2.470250 4.306603 2.493453 0.000000 11 S 4.984925 5.663971 4.165479 4.931388 5.965335 12 O 4.495905 5.737622 4.749781 3.846770 5.397345 13 O 6.342967 6.847032 5.007740 6.279491 7.352164 14 C 3.737352 5.321928 4.617614 2.713106 4.631861 15 H 4.618378 6.008899 4.921817 3.706060 5.564389 16 H 4.073237 5.922387 5.551920 2.495284 4.789844 17 C 4.244001 4.621191 2.698489 4.630974 5.329839 18 H 4.866317 4.770480 2.459098 5.569372 5.929426 19 H 4.928058 5.536875 3.671440 4.936642 6.007849 11 12 13 14 15 11 S 0.000000 12 O 1.521370 0.000000 13 O 1.436973 2.659859 0.000000 14 C 2.949848 1.818877 4.012806 0.000000 15 H 3.020933 2.178016 3.733321 1.088647 0.000000 16 H 3.673660 2.258582 4.734585 1.087924 1.825053 17 C 2.199961 2.785556 2.843924 2.817669 2.678764 18 H 2.712089 3.674966 3.004478 3.900857 3.714110 19 H 2.537863 2.887970 2.856849 2.694957 2.142596 16 17 18 19 16 H 0.000000 17 C 3.889466 0.000000 18 H 4.968381 1.084602 0.000000 19 H 3.740761 1.087432 1.780001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836132 0.7040221 0.5985065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0238984352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.166234197926E-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 0.001955980 0.002809383 -0.000001508 2 6 -0.002267570 0.001762331 0.002966828 3 6 0.003788897 0.001472012 -0.005705411 4 6 0.001887215 -0.005608091 -0.005640567 5 6 -0.003970707 -0.000282202 0.003189610 6 6 0.000382837 -0.003024569 0.000946941 7 1 -0.000124235 -0.000029192 -0.000015934 8 1 -0.000054329 0.000109993 0.000045415 9 1 -0.000233772 -0.000083868 0.000091392 10 1 -0.000095332 0.000151753 0.000055957 11 16 0.017871753 -0.014752719 0.018949767 12 8 0.028383576 0.017229363 0.025491017 13 8 -0.000262049 0.002379300 0.002476233 14 6 -0.030149319 -0.008647981 -0.024506012 15 1 0.001257853 0.000469070 0.001144442 16 1 -0.001519474 -0.000601589 -0.001743171 17 6 -0.017431698 0.007171819 -0.017846976 18 1 -0.000504176 0.000328291 -0.000949012 19 1 0.001084551 -0.000853103 0.001050989 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149319 RMS 0.009470646 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 = 0.004457343 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 = 1.61543 # 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 2.772499 -1.127133 -0.431383 2 6 0 1.604423 -1.546346 0.154378 3 6 0 0.644998 -0.595112 0.640894 4 6 0 0.936150 0.789742 0.508452 5 6 0 2.159513 1.196156 -0.114320 6 6 0 3.058356 0.262720 -0.569749 7 1 0 3.500766 -1.848307 -0.803235 8 1 0 1.381593 -2.606628 0.259828 9 1 0 2.360925 2.261704 -0.223621 10 1 0 3.991182 0.562377 -1.041839 11 16 0 -1.902359 -0.187379 -0.550364 12 8 0 -1.319867 1.230716 -0.450253 13 8 0 -3.205607 -0.638654 -0.141472 14 6 0 -0.122382 1.728714 0.760563 15 1 0 -0.778494 1.602017 1.621463 16 1 0 0.009560 2.766536 0.457891 17 6 0 -0.661160 -1.012082 1.036511 18 1 0 -0.875799 -2.075037 1.080841 19 1 0 -1.157558 -0.502923 1.860238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.441124 1.435982 0.000000 4 C 2.816005 2.455457 1.421313 0.000000 5 C 2.423624 2.810986 2.464294 1.431655 0.000000 6 C 1.425676 2.431255 2.832990 2.438038 1.373549 7 H 1.090293 2.145767 3.436775 3.906032 3.397399 8 H 2.145063 1.088563 2.175771 3.434467 3.899527 9 H 3.420055 3.900823 3.442846 2.175451 1.089911 10 H 2.170781 3.402097 3.920245 3.433413 2.148716 11 S 4.769863 3.826352 2.841543 3.183235 4.313132 12 O 4.723057 4.077882 2.895676 2.490619 3.495730 13 O 6.005032 4.903858 3.929523 4.429093 5.670254 14 C 4.237563 3.751711 2.450175 1.437260 2.501216 15 H 4.926661 4.212223 2.795571 2.199678 3.436502 16 H 4.856469 4.608325 3.426068 2.183766 2.723199 17 C 3.736035 2.489270 1.427033 2.465119 3.762568 18 H 4.061456 2.699880 2.167154 3.437695 4.619766 19 H 4.592006 3.409873 2.178189 2.807476 4.217666 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 S 4.981130 5.658302 4.158547 4.927510 5.961334 12 O 4.485547 5.730923 4.746294 3.829167 5.385526 13 O 6.342959 6.846651 5.007631 6.277348 7.351661 14 C 3.746460 5.326138 4.616044 2.723878 4.640087 15 H 4.616984 6.007992 4.922674 3.700739 5.560921 16 H 4.076799 5.922477 5.549107 2.499645 4.791745 17 C 4.247350 4.626614 2.705301 4.630183 5.333174 18 H 4.864888 4.770269 2.460177 5.566446 5.928679 19 H 4.925950 5.532100 3.665266 4.936127 6.005535 11 12 13 14 15 11 S 0.000000 12 O 1.536331 0.000000 13 O 1.438506 2.673182 0.000000 14 C 2.925450 1.774274 3.990535 0.000000 15 H 3.030156 2.173236 3.744252 1.089809 0.000000 16 H 3.660276 2.225049 4.721425 1.089079 1.825112 17 C 2.176897 2.770289 2.828658 2.806847 2.681315 18 H 2.697759 3.670074 2.997540 3.890853 3.717858 19 H 2.542695 2.893132 2.867013 2.694639 2.152087 16 17 18 19 16 H 0.000000 17 C 3.881058 0.000000 18 H 4.961124 1.085315 0.000000 19 H 3.744076 1.088200 1.777186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936036 0.7058855 0.5993003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596892985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.221092743867E-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 0.002319103 0.003133462 0.000057082 2 6 -0.002539931 0.001881485 0.003437552 3 6 0.003810356 0.000960056 -0.006723211 4 6 0.001769415 -0.005618859 -0.006757154 5 6 -0.004400981 -0.000210731 0.003783096 6 6 0.000460585 -0.003451071 0.001181970 7 1 -0.000145786 -0.000041539 -0.000023651 8 1 -0.000045145 0.000109982 0.000043584 9 1 -0.000258914 -0.000087503 0.000102911 10 1 -0.000119570 0.000180229 0.000051913 11 16 0.020790967 -0.017800787 0.021958238 12 8 0.032687329 0.020854348 0.029588613 13 8 -0.000334459 0.002835161 0.002933074 14 6 -0.034698779 -0.010305963 -0.028533230 15 1 0.001452001 0.000594408 0.001152079 16 1 -0.001647240 -0.000658891 -0.001860113 17 6 -0.019695877 0.008222322 -0.020349976 18 1 -0.000622168 0.000378090 -0.001144321 19 1 0.001219093 -0.000974200 0.001101545 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698779 RMS 0.010972241 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 = 0.003718021 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88471 # 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 2.773776 -1.125448 -0.431325 2 6 0 1.603052 -1.545365 0.156256 3 6 0 0.646943 -0.594721 0.637158 4 6 0 0.937002 0.786824 0.504675 5 6 0 2.157139 1.196074 -0.112228 6 6 0 3.058608 0.260850 -0.569071 7 1 0 3.499842 -1.848612 -0.803395 8 1 0 1.381377 -2.605990 0.260099 9 1 0 2.359302 2.261193 -0.222952 10 1 0 3.990377 0.563562 -1.041512 11 16 0 -1.898050 -0.191097 -0.545830 12 8 0 -1.306521 1.239413 -0.438100 13 8 0 -3.205733 -0.637449 -0.140252 14 6 0 -0.141256 1.723038 0.744862 15 1 0 -0.769687 1.605902 1.629163 16 1 0 -0.000849 2.762341 0.446177 17 6 0 -0.671815 -1.007640 1.025402 18 1 0 -0.880016 -2.072584 1.073191 19 1 0 -1.150015 -0.508988 1.867373 --------------------------------------------------------------------- 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 2.811870 2.450331 1.417869 0.000000 5 C 2.423123 2.809730 2.459515 1.427161 0.000000 6 C 1.421944 2.430464 2.828978 2.435321 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 3.418266 3.899436 3.439216 2.173969 1.089775 10 H 2.169148 3.403167 3.916389 3.429816 2.150442 11 S 4.765719 3.818990 2.835377 3.177642 4.307761 12 O 4.716082 4.071101 2.887256 2.475289 3.479226 13 O 6.006446 4.902718 3.930561 4.427950 5.667715 14 C 4.242015 3.751203 2.450482 1.448042 2.508966 15 H 4.925648 4.210680 2.798867 2.201852 3.430265 16 H 4.856280 4.605745 3.424321 2.187614 2.724321 17 C 3.742730 2.493909 1.435395 2.465675 3.762119 18 H 4.063352 2.698955 2.169288 3.435256 4.616672 19 H 4.589136 3.403142 2.179412 2.809220 4.214656 6 7 8 9 10 6 C 0.000000 7 H 2.167816 0.000000 8 H 3.423360 2.488480 0.000000 9 H 2.147138 4.304445 4.987900 0.000000 10 H 1.087671 2.473037 4.306638 2.492469 0.000000 11 S 4.977274 5.652515 4.151611 4.923720 5.957246 12 O 4.475387 5.724549 4.743353 3.811637 5.373826 13 O 6.342933 6.846270 5.007696 6.275236 7.351102 14 C 3.755468 5.330232 4.614530 2.734787 4.648215 15 H 4.614894 6.006654 4.923560 3.694633 5.556725 16 H 4.080253 5.922597 5.546544 2.503836 4.793510 17 C 4.250585 4.631896 2.712197 4.629399 5.336370 18 H 4.863610 4.770209 2.461614 5.563704 5.928066 19 H 4.923558 5.527094 3.659056 4.935451 6.002967 11 12 13 14 15 11 S 0.000000 12 O 1.551731 0.000000 13 O 1.440056 2.686696 0.000000 14 C 2.901055 1.729489 3.968167 0.000000 15 H 3.038585 2.167044 3.754700 1.091163 0.000000 16 H 3.647772 2.192267 4.708902 1.090448 1.824258 17 C 2.153872 2.755710 2.813633 2.795854 2.684159 18 H 2.682837 3.665410 2.990153 3.880762 3.721900 19 H 2.546401 2.897690 2.876289 2.694359 2.161979 16 17 18 19 16 H 0.000000 17 C 3.872784 0.000000 18 H 4.954047 1.086157 0.000000 19 H 3.747262 1.089148 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034020 0.7077565 0.6000655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994306542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.282306913834E-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 0.002527871 0.003213950 0.000195276 2 6 -0.002618548 0.001829329 0.003702286 3 6 0.003271352 0.000271245 -0.007496542 4 6 0.001203530 -0.005124194 -0.007656897 5 6 -0.004565238 -0.000113284 0.004160839 6 6 0.000488774 -0.003584091 0.001437952 7 1 -0.000156432 -0.000051680 -0.000023439 8 1 -0.000025056 0.000098357 0.000046181 9 1 -0.000270375 -0.000083055 0.000116553 10 1 -0.000138538 0.000202518 0.000053470 11 16 0.023206542 -0.020074368 0.024345659 12 8 0.035063319 0.023344817 0.032200898 13 8 -0.000262336 0.003364020 0.003277497 14 6 -0.037218684 -0.011545282 -0.031134656 15 1 0.001545711 0.000680484 0.001014558 16 1 -0.001683322 -0.000680025 -0.001878039 17 6 -0.020879078 0.008872009 -0.022051573 18 1 -0.000745063 0.000414931 -0.001332115 19 1 0.001255570 -0.001035680 0.001022090 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218684 RMS 0.011936146 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 = 0.003118758 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15400 # 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 2.775052 -1.123864 -0.431183 2 6 0 1.601755 -1.544496 0.158121 3 6 0 0.648400 -0.594715 0.633285 4 6 0 0.937433 0.784399 0.500700 5 6 0 2.154864 1.196046 -0.110110 6 6 0 3.058848 0.259080 -0.568294 7 1 0 3.498933 -1.848946 -0.803516 8 1 0 1.381314 -2.605481 0.260393 9 1 0 2.357726 2.260750 -0.222223 10 1 0 3.989527 0.564800 -1.041173 11 16 0 -1.893556 -0.194975 -0.541137 12 8 0 -1.293347 1.248363 -0.425891 13 8 0 -3.205797 -0.636095 -0.138987 14 6 0 -0.159903 1.717162 0.729053 15 1 0 -0.760994 1.609988 1.635260 16 1 0 -0.010681 2.758318 0.435229 17 6 0 -0.682268 -1.003196 1.014198 18 1 0 -0.884737 -2.070086 1.064864 19 1 0 -1.142892 -0.514963 1.873327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378708 0.000000 3 C 2.436337 1.427148 0.000000 4 C 2.808329 2.445902 1.415300 0.000000 5 C 2.422747 2.808638 2.455381 1.422912 0.000000 6 C 1.418406 2.429751 2.825424 2.432922 1.380226 7 H 1.090128 2.148655 3.429727 3.898302 3.399898 8 H 2.148481 1.088459 2.172416 3.427253 3.897083 9 H 3.416642 3.898212 3.436186 2.172433 1.089642 10 H 2.167632 3.404246 3.912981 3.426496 2.152055 11 S 4.761389 3.811479 2.828533 3.171608 4.302374 12 O 4.709497 4.064818 2.879092 2.459718 3.463035 13 O 6.007816 4.901635 3.931024 4.426439 5.665180 14 C 4.246355 3.750708 2.450979 1.458197 2.516724 15 H 4.924201 4.208954 2.801974 2.203061 3.423432 16 H 4.856163 4.603363 3.422930 2.190791 2.725376 17 C 3.749233 2.498527 1.443132 2.466294 3.761655 18 H 4.065409 2.698346 2.171057 3.433172 4.613822 19 H 4.586045 3.396316 2.180090 2.810729 4.211504 6 7 8 9 10 6 C 0.000000 7 H 2.166282 0.000000 8 H 3.421485 2.487680 0.000000 9 H 2.148958 4.304632 4.986633 0.000000 10 H 1.087769 2.474538 4.306685 2.491927 0.000000 11 S 4.973250 5.646538 4.144607 4.919928 5.952979 12 O 4.465486 5.718555 4.740982 3.794304 5.362330 13 O 6.342825 6.845875 5.007951 6.273072 7.350427 14 C 3.764236 5.334132 4.613051 2.745700 4.656115 15 H 4.612136 6.004900 4.924421 3.687838 5.551861 16 H 4.083535 5.922733 5.544237 2.507822 4.795096 17 C 4.253655 4.637005 2.719175 4.628569 5.339367 18 H 4.862519 4.770357 2.463496 5.561142 5.927603 19 H 4.920903 5.521914 3.652868 4.934597 6.000161 11 12 13 14 15 11 S 0.000000 12 O 1.567404 0.000000 13 O 1.441627 2.700179 0.000000 14 C 2.876665 1.684744 3.945730 0.000000 15 H 3.045864 2.159285 3.764293 1.092706 0.000000 16 H 3.635993 2.160260 4.696864 1.092065 1.822555 17 C 2.130612 2.741677 2.798713 2.784694 2.687126 18 H 2.667020 3.660794 2.982097 3.870581 3.726071 19 H 2.548633 2.901441 2.884382 2.694070 2.172081 16 17 18 19 16 H 0.000000 17 C 3.864612 0.000000 18 H 4.947110 1.087113 0.000000 19 H 3.750253 1.090252 1.771628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131335 0.7096633 0.6008181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473161355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.346729678156E-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 0.002577324 0.003078175 0.000409842 2 6 -0.002526394 0.001629081 0.003761797 3 6 0.002305149 -0.000424759 -0.008046586 4 6 0.000298642 -0.004343450 -0.008319456 5 6 -0.004502297 -0.000010443 0.004316073 6 6 0.000466466 -0.003441157 0.001708090 7 1 -0.000155037 -0.000057812 -0.000013538 8 1 0.000003070 0.000077831 0.000055732 9 1 -0.000269041 -0.000072606 0.000134487 10 1 -0.000150306 0.000217350 0.000063308 11 16 0.025070184 -0.021524408 0.026068274 12 8 0.035280681 0.024514565 0.033067871 13 8 -0.000038191 0.003958194 0.003510467 14 6 -0.037533474 -0.012162771 -0.032053724 15 1 0.001535348 0.000718755 0.000778510 16 1 -0.001625323 -0.000660659 -0.001805390 17 6 -0.021077039 0.009110640 -0.022982926 18 1 -0.000860340 0.000435430 -0.001495713 19 1 0.001200579 -0.001041955 0.000842882 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533474 RMS 0.012316242 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 = 0.002779385 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 = 2.42328 # 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 2.776316 -1.122394 -0.430916 2 6 0 1.600538 -1.543755 0.159967 3 6 0 0.649295 -0.595042 0.629187 4 6 0 0.937356 0.782405 0.496455 5 6 0 2.152668 1.196066 -0.107968 6 6 0 3.059065 0.257442 -0.567381 7 1 0 3.498064 -1.849298 -0.803545 8 1 0 1.381429 -2.605113 0.260768 9 1 0 2.356187 2.260378 -0.221370 10 1 0 3.988636 0.566105 -1.040750 11 16 0 -1.888767 -0.199051 -0.536187 12 8 0 -1.280496 1.257501 -0.413696 13 8 0 -3.205751 -0.634509 -0.137653 14 6 0 -0.178169 1.711156 0.713226 15 1 0 -0.752570 1.614180 1.639735 16 1 0 -0.019907 2.754507 0.424960 17 6 0 -0.692606 -0.998727 1.002707 18 1 0 -0.890088 -2.067520 1.055668 19 1 0 -1.136306 -0.520853 1.877993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.434366 1.423055 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 3.424620 3.896118 9 H 3.415196 3.897160 3.433708 2.170890 1.089514 10 H 2.166251 3.405326 3.910006 3.423463 2.153535 11 S 4.756747 3.803697 2.820756 3.164897 4.296850 12 O 4.703394 4.059124 2.871170 2.443963 3.447297 13 O 6.009090 4.900584 3.930774 4.424373 5.662556 14 C 4.250535 3.750246 2.451594 1.467639 2.524377 15 H 4.922344 4.207064 2.804835 2.203358 3.416093 16 H 4.856104 4.601209 3.421845 2.193320 2.726322 17 C 3.755528 2.503154 1.450234 2.466880 3.761157 18 H 4.067643 2.698116 2.172505 3.431376 4.611226 19 H 4.582742 3.389433 2.180227 2.811974 4.208230 6 7 8 9 10 6 C 0.000000 7 H 2.164912 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 S 4.968944 5.640279 4.137445 4.916049 5.948438 12 O 4.455954 5.713039 4.739254 3.777329 5.351166 13 O 6.342568 6.845456 5.008417 6.270769 7.349576 14 C 3.772656 5.337801 4.611642 2.756462 4.663673 15 H 4.608760 6.002765 4.925235 3.680442 5.546395 16 H 4.086581 5.922868 5.542222 2.511520 4.796439 17 C 4.256545 4.641954 2.726275 4.627664 5.342139 18 H 4.861641 4.770763 2.465901 5.558762 5.927301 19 H 4.918001 5.516593 3.646717 4.933567 5.997130 11 12 13 14 15 11 S 0.000000 12 O 1.583206 0.000000 13 O 1.443226 2.713395 0.000000 14 C 2.852379 1.640390 3.923314 0.000000 15 H 3.051784 2.150001 3.772772 1.094421 0.000000 16 H 3.624907 2.129191 4.685251 1.093950 1.820115 17 C 2.106769 2.728072 2.783698 2.773430 2.690109 18 H 2.650007 3.656120 2.973185 3.860374 3.730276 19 H 2.549121 2.904337 2.891081 2.693802 2.182289 16 17 18 19 16 H 0.000000 17 C 3.856564 0.000000 18 H 4.940340 1.088174 0.000000 19 H 3.753084 1.091493 1.768904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229006 0.7116323 0.6015713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062115399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.411125321377E-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 0.002484360 0.002778938 0.000689670 2 6 -0.002310434 0.001319849 0.003640245 3 6 0.001085289 -0.001003933 -0.008421817 4 6 -0.000779489 -0.003488106 -0.008750117 5 6 -0.004270060 0.000080992 0.004268507 6 6 0.000399854 -0.003077426 0.001983961 7 1 -0.000141664 -0.000058696 0.000007070 8 1 0.000035431 0.000051714 0.000073545 9 1 -0.000256638 -0.000058528 0.000158149 10 1 -0.000153818 0.000224105 0.000082853 11 16 0.026343953 -0.022216889 0.027088726 12 8 0.033266924 0.024328671 0.032041510 13 8 0.000320912 0.004599643 0.003650883 14 6 -0.035640780 -0.011977541 -0.031137443 15 1 0.001434620 0.000710249 0.000502665 16 1 -0.001476665 -0.000598360 -0.001653155 17 6 -0.020459923 0.008954140 -0.023207828 18 1 -0.000954537 0.000436333 -0.001619965 19 1 0.001072667 -0.001005156 0.000602541 ------------------------------------------------------------------- Cartesian Forces: Max 0.035640780 RMS 0.012113203 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= -0.0010889509 Current lowest Hessian eigenvalue = 0.0002128606 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 = 0.002569771 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 = 2.69255 # 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 2.777564 -1.121037 -0.430475 2 6 0 1.599395 -1.543157 0.161803 3 6 0 0.649559 -0.595652 0.624720 4 6 0 0.936693 0.780755 0.491829 5 6 0 2.150517 1.196128 -0.105790 6 6 0 3.059248 0.255955 -0.566277 7 1 0 3.497268 -1.849653 -0.803409 8 1 0 1.381753 -2.604896 0.261301 9 1 0 2.354673 2.260077 -0.220305 10 1 0 3.987708 0.567493 -1.040152 11 16 0 -1.883542 -0.203407 -0.530853 12 8 0 -1.268198 1.266781 -0.401648 13 8 0 -3.205541 -0.632584 -0.136208 14 6 0 -0.195840 1.705165 0.697549 15 1 0 -0.744506 1.618423 1.642670 16 1 0 -0.028427 2.750996 0.415338 17 6 0 -0.702972 -0.994206 0.990679 18 1 0 -0.896203 -2.064880 1.045373 19 1 0 -1.130337 -0.526728 1.881288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419241 0.000000 4 C 2.802902 2.438987 1.412304 0.000000 5 C 2.422367 2.806960 2.448876 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 3.422550 3.895323 9 H 3.413933 3.896286 3.431715 2.169377 1.089395 10 H 2.165015 3.406403 3.907422 3.420692 2.154875 11 S 4.751634 3.795465 2.811727 3.157242 4.291038 12 O 4.697946 4.054173 2.863543 2.428182 3.432220 13 O 6.010218 4.899527 3.929653 4.421545 5.659724 14 C 4.254526 3.749866 2.452298 1.476309 2.531771 15 H 4.920117 4.205048 2.807449 2.202852 3.408314 16 H 4.856091 4.599330 3.421047 2.195258 2.727083 17 C 3.761634 2.507843 1.456747 2.467354 3.760612 18 H 4.070077 2.698314 2.173697 3.429804 4.608888 19 H 4.579207 3.382483 2.179849 2.812956 4.204844 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 S 4.964216 5.633607 4.129989 4.911992 5.943505 12 O 4.446983 5.708173 4.738314 3.760946 5.340528 13 O 6.342085 6.845003 5.009121 6.268217 7.348479 14 C 3.780617 5.341222 4.610395 2.766858 4.670758 15 H 4.604815 6.000292 4.926011 3.672507 5.540383 16 H 4.089319 5.922993 5.540570 2.514798 4.797444 17 C 4.259262 4.646780 2.733568 4.626665 5.344685 18 H 4.860997 4.771468 2.468901 5.556563 5.927174 19 H 4.914854 5.511121 3.640568 4.932370 5.993873 11 12 13 14 15 11 S 0.000000 12 O 1.598999 0.000000 13 O 1.444860 2.726050 0.000000 14 C 2.828420 1.596986 3.901093 0.000000 15 H 3.056251 2.139425 3.779965 1.096273 0.000000 16 H 3.614586 2.099379 4.674064 1.096099 1.817096 17 C 2.081866 2.714796 2.768302 2.762193 2.693074 18 H 2.631427 3.651331 2.963215 3.850290 3.734501 19 H 2.547603 2.906455 2.896199 2.693672 2.192596 16 17 18 19 16 H 0.000000 17 C 3.848710 0.000000 18 H 4.933826 1.089345 0.000000 19 H 3.755888 1.092868 1.766206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327902 0.7136934 0.6023372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2778919996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.472348369490E-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 0.002272465 0.002370991 0.001022375 2 6 -0.002021432 0.000942875 0.003365231 3 6 -0.000231637 -0.001401971 -0.008668839 4 6 -0.001862582 -0.002707969 -0.008953698 5 6 -0.003918400 0.000147758 0.004042300 6 6 0.000298247 -0.002556896 0.002255681 7 1 -0.000116780 -0.000053576 0.000039508 8 1 0.000068052 0.000023177 0.000099955 9 1 -0.000234812 -0.000042853 0.000188342 10 1 -0.000148217 0.000222337 0.000112892 11 16 0.026972499 -0.022250155 0.027336313 12 8 0.029044047 0.022833789 0.029058486 13 8 0.000784172 0.005265954 0.003725928 14 6 -0.031627089 -0.010855851 -0.028311497 15 1 0.001265925 0.000661533 0.000242439 16 1 -0.001245472 -0.000493191 -0.001432800 17 6 -0.019178352 0.008419066 -0.022767807 18 1 -0.001014355 0.000414409 -0.001691901 19 1 0.000893721 -0.000939428 0.000337090 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627089 RMS 0.011355393 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596580 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 = 2.96180 # 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 2.778796 -1.119790 -0.429779 2 6 0 1.598306 -1.542723 0.163641 3 6 0 0.649084 -0.596509 0.619650 4 6 0 0.935357 0.779345 0.486646 5 6 0 2.148365 1.196226 -0.103554 6 6 0 3.059384 0.254640 -0.564898 7 1 0 3.496595 -1.849988 -0.802987 8 1 0 1.382325 -2.604852 0.262104 9 1 0 2.353171 2.259850 -0.218889 10 1 0 3.986754 0.568992 -1.039243 11 16 0 -1.877682 -0.208185 -0.524974 12 8 0 -1.256835 1.276168 -0.389980 13 8 0 -3.205091 -0.630157 -0.134580 14 6 0 -0.212564 1.699442 0.682323 15 1 0 -0.736832 1.622698 1.644240 16 1 0 -0.036043 2.747937 0.406393 17 6 0 -0.713563 -0.989604 0.977774 18 1 0 -0.903245 -2.062179 1.033658 19 1 0 -1.125056 -0.532737 1.883109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387291 0.000000 3 C 2.431213 1.415729 0.000000 4 C 2.800860 2.436357 1.411601 0.000000 5 C 2.422353 2.806386 2.446378 1.411918 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 3.420963 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 S 4.745827 3.786512 2.800983 3.148298 4.284742 12 O 4.693454 4.050243 2.856361 2.412677 3.418159 13 O 6.011138 4.898401 3.927424 4.417683 5.656512 14 C 4.258295 3.749656 2.453112 1.484113 2.538664 15 H 4.917564 4.202968 2.809881 2.201700 3.400150 16 H 4.856111 4.597803 3.420556 2.196682 2.727543 17 C 3.767588 2.512666 1.462732 2.467656 3.760020 18 H 4.072735 2.698986 2.174699 3.428402 4.606819 19 H 4.575384 3.375403 2.178983 2.813711 4.201360 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 S 4.958873 5.626336 4.122032 4.907647 5.938021 12 O 4.438903 5.704254 4.738427 3.745536 5.330747 13 O 6.341269 6.844512 5.010106 6.265263 7.347041 14 C 3.787963 5.344386 4.609469 2.776551 4.677177 15 H 4.600341 5.997530 4.926795 3.664059 5.533863 16 H 4.091651 5.923094 5.539399 2.517448 4.797974 17 C 4.261820 4.651537 2.741160 4.625561 5.347014 18 H 4.860604 4.772513 2.472573 5.554553 5.927231 19 H 4.911440 5.505444 3.634319 4.931024 5.990371 11 12 13 14 15 11 S 0.000000 12 O 1.614614 0.000000 13 O 1.446541 2.737701 0.000000 14 C 2.805214 1.555473 3.879379 0.000000 15 H 3.059275 2.128036 3.785744 1.098194 0.000000 16 H 3.605238 2.071388 4.663372 1.098472 1.813708 17 C 2.055247 2.701780 2.752135 2.751229 2.696079 18 H 2.610777 3.646414 2.951942 3.840609 3.738827 19 H 2.543746 2.907995 2.899501 2.693910 2.203106 16 17 18 19 16 H 0.000000 17 C 3.841188 0.000000 18 H 4.927751 1.090651 0.000000 19 H 3.758918 1.094388 1.763508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428695 0.7158844 0.6031275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627648403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.527506675562E-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 0.001964809 0.001902317 0.001396452 2 6 -0.001706188 0.000536344 0.002957071 3 6 -0.001515891 -0.001600925 -0.008817249 4 6 -0.002802107 -0.002083932 -0.008918919 5 6 -0.003479174 0.000179876 0.003655322 6 6 0.000174095 -0.001942066 0.002510146 7 1 -0.000080699 -0.000042220 0.000085620 8 1 0.000096924 -0.000004938 0.000134287 9 1 -0.000204592 -0.000027185 0.000225070 10 1 -0.000132251 0.000211308 0.000153989 11 16 0.026859864 -0.021700108 0.026678061 12 8 0.022772723 0.020151128 0.024200833 13 8 0.001311703 0.005930871 0.003766080 14 6 -0.025704569 -0.008754433 -0.023641617 15 1 0.001054796 0.000582189 0.000042399 16 1 -0.000946177 -0.000350502 -0.001157040 17 6 -0.017323175 0.007505028 -0.021649038 18 1 -0.001025886 0.000365705 -0.001698889 19 1 0.000685796 -0.000858456 0.000077420 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859864 RMS 0.010111239 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 = 0.002960424 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 = 3.23096 # 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 2.780011 -1.118650 -0.428691 2 6 0 1.597236 -1.542490 0.165483 3 6 0 0.647684 -0.597596 0.613604 4 6 0 0.933215 0.778060 0.480652 5 6 0 2.146157 1.196349 -0.101237 6 6 0 3.059457 0.253526 -0.563108 7 1 0 3.496140 -1.850265 -0.802043 8 1 0 1.383203 -2.605019 0.263357 9 1 0 2.351677 2.259704 -0.216898 10 1 0 3.985810 0.570628 -1.037788 11 16 0 -1.870909 -0.213607 -0.518347 12 8 0 -1.247086 1.285605 -0.379114 13 8 0 -3.204285 -0.626959 -0.132641 14 6 0 -0.227717 1.694429 0.668100 15 1 0 -0.729530 1.627023 1.644719 16 1 0 -0.042391 2.745588 0.398269 17 6 0 -0.724596 -0.984938 0.963568 18 1 0 -0.911389 -2.059497 1.020091 19 1 0 -1.120565 -0.539139 1.883276 --------------------------------------------------------------------- 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 2.799119 2.434175 1.411252 0.000000 5 C 2.422441 2.806011 2.444311 1.408825 0.000000 6 C 1.406778 2.427882 2.815264 2.426000 1.391531 7 H 1.089721 2.153293 3.418616 3.888699 3.405208 8 H 2.153903 1.088282 2.166428 3.419785 3.894282 9 H 3.411980 3.895135 3.428920 2.166536 1.089192 10 H 2.163009 3.408580 3.903195 3.415703 2.157077 11 S 4.739009 3.776451 2.787843 3.137597 4.277707 12 O 4.690460 4.047824 2.849928 2.398023 3.405772 13 O 6.011755 4.897108 3.923698 4.412381 5.652669 14 C 4.261783 3.749763 2.454114 1.490850 2.544649 15 H 4.914736 4.200927 2.812267 2.200116 3.391668 16 H 4.856146 4.596758 3.420446 2.197672 2.727524 17 C 3.773399 2.517679 1.468217 2.467734 3.759395 18 H 4.075610 2.700157 2.175568 3.427140 4.605052 19 H 4.571162 3.368080 2.177657 2.814317 4.197819 6 7 8 9 10 6 C 0.000000 7 H 2.161878 0.000000 8 H 3.415282 2.483794 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 S 4.952648 5.618216 4.113291 4.902894 5.931779 12 O 4.432308 5.701819 4.740058 3.731793 5.322429 13 O 6.339954 6.843995 5.011444 6.261680 7.345132 14 C 3.794416 5.347269 4.609136 2.784965 4.682606 15 H 4.595369 5.994536 4.927675 3.655097 5.526866 16 H 4.093419 5.923159 5.538910 2.519141 4.797824 17 C 4.264223 4.656263 2.749141 4.624355 5.349125 18 H 4.860475 4.773915 2.476973 5.552769 5.927477 19 H 4.907718 5.499450 3.627789 4.929576 5.986590 11 12 13 14 15 11 S 0.000000 12 O 1.629778 0.000000 13 O 1.448282 2.747595 0.000000 14 C 2.783583 1.517533 3.858754 0.000000 15 H 3.060967 2.116679 3.789967 1.100066 0.000000 16 H 3.597290 2.046256 4.653333 1.100950 1.810245 17 C 2.026094 2.689082 2.734717 2.741021 2.699320 18 H 2.587427 3.641453 2.939102 3.831875 3.743482 19 H 2.537081 2.909315 2.900607 2.694932 2.214063 16 17 18 19 16 H 0.000000 17 C 3.834292 0.000000 18 H 4.922465 1.092137 0.000000 19 H 3.762597 1.096079 1.760776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531435 0.7182522 0.6039520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582860505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.574306260447E-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 0.001587252 0.001415869 0.001797686 2 6 -0.001409182 0.000137199 0.002426468 3 6 -0.002643128 -0.001612060 -0.008867677 4 6 -0.003473917 -0.001634354 -0.008613404 5 6 -0.002969738 0.000171806 0.003119939 6 6 0.000046961 -0.001299010 0.002727220 7 1 -0.000033578 -0.000025227 0.000148116 8 1 0.000117609 -0.000029855 0.000173886 9 1 -0.000166370 -0.000012880 0.000266498 10 1 -0.000103880 0.000189678 0.000206368 11 16 0.025849209 -0.020581026 0.024895287 12 8 0.014954366 0.016549387 0.017897445 13 8 0.001850219 0.006558304 0.003803466 14 6 -0.018407055 -0.005822001 -0.017530206 15 1 0.000827851 0.000484414 -0.000069384 16 1 -0.000606068 -0.000185335 -0.000845835 17 6 -0.014919823 0.006185098 -0.019763065 18 1 -0.000972974 0.000284888 -0.001626078 19 1 0.000472247 -0.000774893 -0.000146728 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849209 RMS 0.008531730 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 = 0.003690053 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 = 3.49991 # 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 2.781194 -1.117633 -0.426980 2 6 0 1.596128 -1.542524 0.167284 3 6 0 0.645079 -0.598900 0.606047 4 6 0 0.930099 0.776783 0.473541 5 6 0 2.143857 1.196481 -0.098854 6 6 0 3.059450 0.252665 -0.560707 7 1 0 3.496104 -1.850416 -0.800124 8 1 0 1.384448 -2.605456 0.265330 9 1 0 2.350234 2.259653 -0.213981 10 1 0 3.984993 0.572394 -1.035373 11 16 0 -1.862918 -0.219940 -0.510836 12 8 0 -1.240117 1.294946 -0.369758 13 8 0 -3.202949 -0.622577 -0.130177 14 6 0 -0.240237 1.690855 0.655816 15 1 0 -0.722579 1.631433 1.644512 16 1 0 -0.046864 2.744347 0.391308 17 6 0 -0.736128 -0.980411 0.947757 18 1 0 -0.920635 -2.057104 1.004308 19 1 0 -1.117025 -0.546333 1.881560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392144 0.000000 3 C 2.428831 1.409763 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 3.887001 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 3.409683 3.901438 3.413353 2.157854 11 S 4.730820 3.764847 2.771477 3.124643 4.269686 12 O 4.689857 4.047707 2.844787 2.385264 3.396228 13 O 6.011916 4.895500 3.917895 4.405084 5.647856 14 C 4.264868 3.750418 2.455451 1.496141 2.549086 15 H 4.911708 4.199120 2.814833 2.198396 3.383041 16 H 4.856171 4.596398 3.420848 2.198301 2.726794 17 C 3.778927 2.522801 1.473108 2.467574 3.758798 18 H 4.078571 2.701759 2.176335 3.426054 4.603683 19 H 4.566384 3.360408 2.175939 2.814937 4.194376 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 4.983148 0.000000 10 H 1.088193 2.482814 4.307365 2.488768 0.000000 11 S 4.945255 5.609033 4.103474 4.897669 5.924609 12 O 4.428215 5.701781 4.743923 3.720961 5.316662 13 O 6.337905 6.843517 5.013226 6.257165 7.342604 14 C 3.799507 5.349823 4.609811 2.791169 4.686539 15 H 4.589960 5.991394 4.928785 3.645661 5.519473 16 H 4.094386 5.923173 5.539396 2.519401 4.796735 17 C 4.266421 4.660878 2.757411 4.623125 5.350980 18 H 4.860595 4.775592 2.481972 5.551326 5.927879 19 H 4.903673 5.492998 3.620711 4.928158 5.982528 11 12 13 14 15 11 S 0.000000 12 O 1.643978 0.000000 13 O 1.450069 2.754452 0.000000 14 C 2.765015 1.486037 3.840235 0.000000 15 H 3.061614 2.106740 3.792402 1.101683 0.000000 16 H 3.591506 2.025793 4.644243 1.103270 1.807122 17 C 1.993857 2.677144 2.715730 2.732544 2.703217 18 H 2.561002 3.636808 2.924701 3.825126 3.748919 19 H 2.527142 2.910995 2.898961 2.697446 2.225857 16 17 18 19 16 H 0.000000 17 C 3.828648 0.000000 18 H 4.918657 1.093851 0.000000 19 H 3.767582 1.097951 1.758002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634038 0.7208327 0.6048090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544574608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.611720562988E-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=3.56D-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 0.001183778 0.000957607 0.002196386 2 6 -0.001175891 -0.000211009 0.001783948 3 6 -0.003452159 -0.001466712 -0.008771407 4 6 -0.003787492 -0.001319136 -0.008002786 5 6 -0.002413036 0.000127166 0.002461596 6 6 -0.000049230 -0.000713762 0.002876162 7 1 0.000023401 -0.000005169 0.000228752 8 1 0.000124737 -0.000048353 0.000211172 9 1 -0.000121086 -0.000001592 0.000305970 10 1 -0.000060971 0.000156092 0.000268392 11 16 0.023742347 -0.018826859 0.021719667 12 8 0.006809437 0.012595965 0.011280777 13 8 0.002319051 0.007090256 0.003867701 14 6 -0.010947142 -0.002584712 -0.011061293 15 1 0.000613848 0.000384850 -0.000092064 16 1 -0.000278303 -0.000028854 -0.000539315 17 6 -0.011975491 0.004427427 -0.016975678 18 1 -0.000839023 0.000167265 -0.001457891 19 1 0.000283227 -0.000700470 -0.000300087 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742347 RMS 0.006883952 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 = 0.004424890 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 = 3.76842 # 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 2.782308 -1.116783 -0.424349 2 6 0 1.594905 -1.542906 0.168854 3 6 0 0.641065 -0.600372 0.596492 4 6 0 0.925914 0.775448 0.465159 5 6 0 2.141496 1.196592 -0.096534 6 6 0 3.059376 0.252115 -0.557481 7 1 0 3.496849 -1.850356 -0.796465 8 1 0 1.386038 -2.606213 0.268280 9 1 0 2.348988 2.259706 -0.209772 10 1 0 3.984588 0.574167 -1.031385 11 16 0 -1.853668 -0.227282 -0.502723 12 8 0 -1.237355 1.303907 -0.362667 13 8 0 -3.200900 -0.616518 -0.126908 14 6 0 -0.248937 1.689561 0.646522 15 1 0 -0.716008 1.635956 1.644109 16 1 0 -0.048828 2.744622 0.385926 17 6 0 -0.747585 -0.976704 0.930832 18 1 0 -0.930269 -2.055696 0.986702 19 1 0 -1.114535 -0.554792 1.878008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394058 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796061 2.431072 1.411122 0.000000 5 C 2.422768 2.806072 2.441445 1.403745 0.000000 6 C 1.402987 2.427826 2.811871 2.423083 1.395354 7 H 1.089573 2.154939 3.414425 3.885389 3.407459 8 H 2.155854 1.088178 2.164742 3.418494 3.894243 9 H 3.410937 3.895107 3.427406 2.164185 1.089077 10 H 2.161778 3.410742 3.899830 3.411106 2.158321 11 S 4.721188 3.751604 2.751574 3.109394 4.260720 12 O 4.692679 4.050747 2.841606 2.375773 3.391015 13 O 6.011448 4.893405 3.909509 4.395305 5.641763 14 C 4.267409 3.751901 2.457315 1.499590 2.551337 15 H 4.908595 4.197840 2.817856 2.196885 3.374642 16 H 4.856163 4.596942 3.421881 2.198646 2.725195 17 C 3.783686 2.527539 1.477078 2.467283 3.758389 18 H 4.081158 2.703393 2.176999 3.425317 4.602881 19 H 4.560928 3.352408 2.174049 2.815868 4.191408 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 S 4.936681 5.598990 4.092608 4.892162 5.916674 12 O 4.427880 5.705282 4.750718 3.714672 5.314922 13 O 6.334902 6.843282 5.015482 6.251463 7.339418 14 C 3.802737 5.352022 4.611928 2.794194 4.688519 15 H 4.584271 5.988234 4.930264 3.635951 5.511921 16 H 4.094331 5.923150 5.541129 2.517841 4.794590 17 C 4.268258 4.664981 2.765252 4.622131 5.352473 18 H 4.860839 4.777157 2.486861 5.550475 5.928295 19 H 4.899412 5.485996 3.612812 4.927090 5.978308 11 12 13 14 15 11 S 0.000000 12 O 1.656501 0.000000 13 O 1.451818 2.756650 0.000000 14 C 2.751402 1.464296 3.824955 0.000000 15 H 3.061832 2.099812 3.792734 1.102818 0.000000 16 H 3.588782 2.012125 4.636358 1.105037 1.804797 17 C 1.959625 2.667246 2.695793 2.727353 2.708460 18 H 2.532616 3.633459 2.909832 3.821895 3.755847 19 H 2.514251 2.913841 2.894204 2.702395 2.238954 16 17 18 19 16 H 0.000000 17 C 3.825369 0.000000 18 H 4.917410 1.095773 0.000000 19 H 3.774675 1.099911 1.755303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729952 0.7235872 0.6056635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290620851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.640574707007E-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 0.000840730 0.000578019 0.002527752 2 6 -0.001035356 -0.000457372 0.001068540 3 6 -0.003738875 -0.001222045 -0.008410064 4 6 -0.003729118 -0.001054065 -0.007126177 5 6 -0.001874259 0.000066273 0.001757396 6 6 -0.000067295 -0.000293859 0.002926408 7 1 0.000084825 0.000012147 0.000321448 8 1 0.000113559 -0.000056973 0.000229794 9 1 -0.000073867 0.000004280 0.000328213 10 1 -0.000005380 0.000112585 0.000333286 11 16 0.020484218 -0.016369561 0.017118346 12 8 0.000296812 0.009149318 0.006166902 13 8 0.002607610 0.007446654 0.003963457 14 6 -0.005196965 0.000014725 -0.005982348 15 1 0.000442274 0.000303832 -0.000063822 16 1 -0.000041428 0.000077576 -0.000304789 17 6 -0.008640370 0.002310752 -0.013312725 18 1 -0.000623624 0.000020431 -0.001196000 19 1 0.000156509 -0.000642718 -0.000345617 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484218 RMS 0.005430124 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 = 0.004157847 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03651 # 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 2.783375 -1.116153 -0.420567 2 6 0 1.593484 -1.543673 0.169852 3 6 0 0.635882 -0.601907 0.584925 4 6 0 0.920777 0.774109 0.455649 5 6 0 2.139141 1.196658 -0.094501 6 6 0 3.059337 0.251842 -0.553298 7 1 0 3.498836 -1.850057 -0.790177 8 1 0 1.387757 -2.607273 0.272105 9 1 0 2.348124 2.259834 -0.204236 10 1 0 3.985047 0.575698 -1.025159 11 16 0 -1.843669 -0.235307 -0.494945 12 8 0 -1.239317 1.312336 -0.357657 13 8 0 -3.198085 -0.608404 -0.122570 14 6 0 -0.253905 1.690697 0.640132 15 1 0 -0.709768 1.640689 1.643781 16 1 0 -0.048478 2.746377 0.381884 17 6 0 -0.757617 -0.975004 0.914524 18 1 0 -0.938586 -2.056348 0.968905 19 1 0 -1.112678 -0.564960 1.873490 --------------------------------------------------------------------- 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 2.794658 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428074 2.810262 2.421605 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 2.163364 1.089064 10 H 2.161459 3.411651 3.898208 3.409092 2.158491 11 S 4.710728 3.737351 2.729229 3.092687 4.251312 12 O 4.699316 4.057069 2.840627 2.370055 3.390665 13 O 6.010364 4.890743 3.898704 4.383002 5.634272 14 C 4.269492 3.754352 2.459838 1.501348 2.551554 15 H 4.905483 4.197332 2.821558 2.195745 3.366760 16 H 4.856177 4.598426 3.423533 2.198804 2.722912 17 C 3.786954 2.530928 1.479756 2.467179 3.758385 18 H 4.082597 2.704200 2.177565 3.425222 4.602747 19 H 4.554749 3.344185 2.172378 2.817503 4.189345 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 S 4.927492 5.589001 4.081262 4.886856 5.908704 12 O 4.431856 5.712958 4.760405 3.713627 5.318099 13 O 6.330946 6.843694 5.018086 6.244509 7.335813 14 C 3.804228 5.354044 4.615522 2.794178 4.688831 15 H 4.578450 5.985132 4.932169 3.626184 5.504429 16 H 4.093383 5.923206 5.544041 2.514749 4.791758 17 C 4.269519 4.667881 2.771215 4.621843 5.353495 18 H 4.860888 4.777828 2.490165 5.550509 5.928416 19 H 4.895117 5.478381 3.603838 4.926821 5.974117 11 12 13 14 15 11 S 0.000000 12 O 1.667119 0.000000 13 O 1.453378 2.753412 0.000000 14 C 2.743217 1.452508 3.812582 0.000000 15 H 3.062555 2.096185 3.790796 1.103459 0.000000 16 H 3.589146 2.005365 4.629152 1.106052 1.803395 17 C 1.926983 2.661278 2.676909 2.726716 2.715871 18 H 2.505638 3.632937 2.897100 3.823248 3.765089 19 H 2.500501 2.918612 2.887051 2.710471 2.253884 16 17 18 19 16 H 0.000000 17 C 3.825606 0.000000 18 H 4.919659 1.097730 0.000000 19 H 3.784490 1.101735 1.752946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810617 0.7263790 0.6064490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6587956537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.662800713273E-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 0.000665222 0.000300864 0.002707534 2 6 -0.000944413 -0.000577483 0.000362235 3 6 -0.003410363 -0.000960920 -0.007643352 4 6 -0.003402691 -0.000780744 -0.006150212 5 6 -0.001446010 0.000016949 0.001120540 6 6 0.000019902 -0.000093004 0.002885249 7 1 0.000140386 0.000021086 0.000405469 8 1 0.000085616 -0.000055146 0.000210211 9 1 -0.000035998 0.000003192 0.000314761 10 1 0.000052385 0.000068643 0.000389869 11 16 0.016448551 -0.013349795 0.011749383 12 8 -0.003395288 0.006703152 0.003569435 13 8 0.002638034 0.007572679 0.004033771 14 6 -0.002197706 0.001308614 -0.003283931 15 1 0.000327853 0.000250951 -0.000039836 16 1 0.000059435 0.000117722 -0.000192186 17 6 -0.005349805 0.000172931 -0.009268540 18 1 -0.000367367 -0.000122196 -0.000885281 19 1 0.000112255 -0.000597496 -0.000285120 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448551 RMS 0.004214591 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 = 0.003465129 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30472 # 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 2.784636 -1.115769 -0.415551 2 6 0 1.591871 -1.544793 0.169911 3 6 0 0.630253 -0.603450 0.571885 4 6 0 0.914896 0.772881 0.445168 5 6 0 2.136768 1.196673 -0.092950 6 6 0 3.059540 0.251700 -0.548037 7 1 0 3.502505 -1.849603 -0.780616 8 1 0 1.389269 -2.608563 0.276087 9 1 0 2.347649 2.259961 -0.197898 10 1 0 3.986826 0.576822 -1.016087 11 16 0 -1.833670 -0.243453 -0.488594 12 8 0 -1.245302 1.320360 -0.353436 13 8 0 -3.194618 -0.597952 -0.116961 14 6 0 -0.256811 1.693428 0.635150 15 1 0 -0.703597 1.645834 1.643394 16 1 0 -0.047076 2.749017 0.377891 17 6 0 -0.764892 -0.976386 0.900752 18 1 0 -0.943802 -2.059941 0.952756 19 1 0 -1.110430 -0.577184 1.869400 --------------------------------------------------------------------- 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 2.793522 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 3.407412 2.158497 11 S 4.700534 3.723097 2.706498 3.075624 4.242037 12 O 4.709457 4.066024 2.841649 2.367268 3.394341 13 O 6.009058 4.887667 3.886409 4.368441 5.625383 14 C 4.271530 3.757679 2.463034 1.502131 2.550709 15 H 4.902395 4.197669 2.826051 2.194838 3.359213 16 H 4.856410 4.600675 3.425703 2.198870 2.720411 17 C 3.788302 2.532103 1.481102 2.467626 3.758891 18 H 4.082276 2.703306 2.178090 3.425972 4.603146 19 H 4.547814 3.335710 2.171223 2.820116 4.188279 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 S 4.918558 5.580301 4.070113 4.882112 5.901633 12 O 4.439771 5.724755 4.772180 3.717034 5.326079 13 O 6.326312 6.845329 5.020863 6.236261 7.332234 14 C 3.804825 5.356297 4.620134 2.792516 4.688480 15 H 4.572437 5.982073 4.934522 3.616299 5.496881 16 H 4.092065 5.923594 5.547713 2.511059 4.788942 17 C 4.270066 4.669066 2.773917 4.622649 5.354022 18 H 4.860330 4.776868 2.490399 5.551505 5.927896 19 H 4.890777 5.469991 3.593555 4.927619 5.969906 11 12 13 14 15 11 S 0.000000 12 O 1.676292 0.000000 13 O 1.454634 2.745118 0.000000 14 C 2.738758 1.446927 3.800895 0.000000 15 H 3.064611 2.094447 3.786635 1.103829 0.000000 16 H 3.591322 2.002909 4.621050 1.106544 1.802646 17 C 1.899937 2.660606 2.661301 2.730677 2.726043 18 H 2.483744 3.636410 2.889270 3.828918 3.777227 19 H 2.488893 2.925724 2.879218 2.721712 2.271211 16 17 18 19 16 H 0.000000 17 C 3.829787 0.000000 18 H 4.925512 1.099457 0.000000 19 H 3.797227 1.103194 1.751162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872534 0.7290479 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356929788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.680068959559E-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 0.000702500 0.000107530 0.002693461 2 6 -0.000791564 -0.000597360 -0.000243444 3 6 -0.002637016 -0.000758238 -0.006450708 4 6 -0.002947401 -0.000532367 -0.005230927 5 6 -0.001156276 -0.000016058 0.000600639 6 6 0.000194927 -0.000045276 0.002799404 7 1 0.000181325 0.000023238 0.000454291 8 1 0.000051630 -0.000047802 0.000147152 9 1 -0.000018001 -0.000002584 0.000259264 10 1 0.000099380 0.000036702 0.000429636 11 16 0.012321698 -0.010185307 0.006799787 12 8 -0.004903478 0.004974442 0.002728170 13 8 0.002424245 0.007464803 0.003981875 14 6 -0.001183222 0.001511823 -0.002292911 15 1 0.000257982 0.000214153 -0.000038503 16 1 0.000057922 0.000108655 -0.000178223 17 6 -0.002640785 -0.001489081 -0.005681006 18 1 -0.000137562 -0.000218735 -0.000597321 19 1 0.000123697 -0.000548537 -0.000180635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321698 RMS 0.003220579 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 = 0.003492743 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 = 4.57297 # 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 2.786536 -1.115644 -0.409443 2 6 0 1.590331 -1.546192 0.168785 3 6 0 0.625111 -0.605044 0.558484 4 6 0 0.908559 0.771802 0.433927 5 6 0 2.134315 1.196624 -0.092072 6 6 0 3.060276 0.251562 -0.541595 7 1 0 3.508150 -1.849083 -0.767912 8 1 0 1.390339 -2.610014 0.278952 9 1 0 2.347247 2.260001 -0.191904 10 1 0 3.990235 0.577633 -1.003826 11 16 0 -1.824426 -0.251117 -0.484325 12 8 0 -1.254411 1.327832 -0.348892 13 8 0 -3.190805 -0.585109 -0.110098 14 6 0 -0.259253 1.696620 0.630204 15 1 0 -0.697308 1.651347 1.642693 16 1 0 -0.046036 2.751718 0.372541 17 6 0 -0.768796 -0.981055 0.890491 18 1 0 -0.945095 -2.066477 0.939314 19 1 0 -1.106985 -0.591219 1.866616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403308 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423366 2.808381 2.438632 1.399866 0.000000 6 C 1.400589 2.428435 2.806060 2.419128 1.397361 7 H 1.089569 2.155731 3.408647 3.882181 3.408888 8 H 2.157868 1.088049 2.164167 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 S 4.691907 3.710032 2.685693 3.059209 4.233373 12 O 4.722658 4.076832 2.844635 2.366520 3.400976 13 O 6.008301 4.884743 3.874096 4.352236 5.615318 14 C 4.273936 3.761608 2.466759 1.502531 2.549676 15 H 4.899457 4.198804 2.831184 2.193975 3.351757 16 H 4.857104 4.603395 3.428245 2.198884 2.718108 17 C 3.787919 2.530952 1.481415 2.468700 3.759757 18 H 4.080232 2.700517 2.178615 3.427430 4.603732 19 H 4.540372 3.327179 2.170613 2.823622 4.187943 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 S 4.910833 5.574073 4.059766 4.877918 5.896354 12 O 4.451069 5.740241 4.784927 3.723644 5.338356 13 O 6.321568 6.848821 5.023791 6.226665 7.329260 14 C 3.805336 5.359111 4.625108 2.790538 4.688319 15 H 4.566175 5.979124 4.937333 3.606317 5.489079 16 H 4.090917 5.924547 5.551586 2.507626 4.786702 17 C 4.269896 4.668624 2.772968 4.624473 5.354094 18 H 4.858950 4.774230 2.487119 5.553159 5.926600 19 H 4.886290 5.460993 3.582295 4.929369 5.965509 11 12 13 14 15 11 S 0.000000 12 O 1.684144 0.000000 13 O 1.455537 2.732396 0.000000 14 C 2.735986 1.443943 3.787919 0.000000 15 H 3.068220 2.093188 3.780415 1.104118 0.000000 16 H 3.593594 2.002021 4.610524 1.106836 1.802293 17 C 1.880766 2.665118 2.650297 2.738125 2.738697 18 H 2.468907 3.643692 2.887721 3.837555 3.791881 19 H 2.481394 2.934786 2.872236 2.735246 2.290650 16 17 18 19 16 H 0.000000 17 C 3.837220 0.000000 18 H 4.934019 1.100729 0.000000 19 H 3.812231 1.104158 1.749996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918977 0.7313925 0.6075465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608209046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.693706543797E-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 -0.000014052 0.002516736 2 6 -0.000512844 -0.000561002 -0.000665895 3 6 -0.001749592 -0.000647928 -0.005048647 4 6 -0.002451804 -0.000381423 -0.004409548 5 6 -0.000962194 -0.000049934 0.000184983 6 6 0.000419482 -0.000039280 0.002698704 7 1 0.000203992 0.000025143 0.000454565 8 1 0.000026765 -0.000042073 0.000059845 9 1 -0.000021538 -0.000007972 0.000174067 10 1 0.000129076 0.000022825 0.000449095 11 16 0.008737128 -0.007402831 0.003279897 12 8 -0.005300872 0.003582975 0.002499194 13 8 0.002035034 0.007134324 0.003757836 14 6 -0.000967276 0.001189179 -0.001981698 15 1 0.000211976 0.000177410 -0.000048341 16 1 0.000017630 0.000074793 -0.000199566 17 6 -0.000866922 -0.002328930 -0.003234307 18 1 0.000013856 -0.000250145 -0.000388731 19 1 0.000140330 -0.000481080 -0.000098187 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737128 RMS 0.002490026 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 = 0.003271387 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 = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.84126 # 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 2.789518 -1.115722 -0.402587 2 6 0 1.589346 -1.547766 0.166529 3 6 0 0.621167 -0.606809 0.545931 4 6 0 0.902189 0.770742 0.422359 5 6 0 2.131786 1.196465 -0.092042 6 6 0 3.061842 0.251441 -0.534007 7 1 0 3.515739 -1.848471 -0.753119 8 1 0 1.391107 -2.611597 0.279547 9 1 0 2.346369 2.259907 -0.187617 10 1 0 3.995330 0.578462 -0.988582 11 16 0 -1.816517 -0.257884 -0.481990 12 8 0 -1.265790 1.334285 -0.343717 13 8 0 -3.187115 -0.570290 -0.102310 14 6 0 -0.261927 1.699364 0.624750 15 1 0 -0.690938 1.656790 1.641533 16 1 0 -0.046118 2.753765 0.365301 17 6 0 -0.769799 -0.988028 0.883187 18 1 0 -0.943124 -2.074886 0.928356 19 1 0 -1.102437 -0.606014 1.864902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420832 1.402397 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399198 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 1.089583 2.155729 3.407023 3.882354 3.409397 8 H 2.158356 1.088029 2.164012 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 S 4.685909 3.699227 2.668458 3.044221 4.225670 12 O 4.738303 4.088810 2.849548 2.367400 3.409671 13 O 6.008977 4.882859 3.863232 4.335441 5.604662 14 C 4.276850 3.765772 2.470729 1.502820 2.548834 15 H 4.896818 4.200538 2.836519 2.193062 3.344391 16 H 4.858334 4.606237 3.430940 2.198845 2.716175 17 C 3.786589 2.528334 1.481167 2.470056 3.760622 18 H 4.077256 2.696597 2.179106 3.429112 4.604131 19 H 4.533059 3.319196 2.170367 2.827527 4.187929 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 S 4.905151 5.571035 4.050772 4.873966 5.893528 12 O 4.465105 5.758521 4.797660 3.732135 5.354111 13 O 6.317521 6.854601 5.027212 6.215846 7.327525 14 C 3.806132 5.362502 4.629911 2.788791 4.688657 15 H 4.559752 5.976400 4.940551 3.596494 5.481004 16 H 4.090207 5.926067 5.555185 2.504717 4.785211 17 C 4.269215 4.667301 2.769454 4.626684 5.353865 18 H 4.856960 4.770753 2.481460 5.554871 5.924798 19 H 4.881723 5.452090 3.571201 4.931592 5.960921 11 12 13 14 15 11 S 0.000000 12 O 1.690391 0.000000 13 O 1.456123 2.716095 0.000000 14 C 2.733577 1.441857 3.773152 0.000000 15 H 3.072825 2.091813 3.772503 1.104406 0.000000 16 H 3.594752 2.001307 4.597158 1.107089 1.802197 17 C 1.868806 2.672908 2.643696 2.747144 2.752521 18 H 2.460364 3.653044 2.891640 3.847229 3.807575 19 H 2.477702 2.944392 2.866546 2.749400 2.310737 16 17 18 19 16 H 0.000000 17 C 3.846158 0.000000 18 H 4.943432 1.101518 0.000000 19 H 3.827888 1.104693 1.749310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959277 0.7332120 0.6077216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418379826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.704812152574E-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 0.001134372 -0.000058397 0.002265439 2 6 -0.000160059 -0.000500715 -0.000870552 3 6 -0.001013210 -0.000612042 -0.003781000 4 6 -0.001966914 -0.000342076 -0.003679607 5 6 -0.000808805 -0.000091631 -0.000133489 6 6 0.000648077 -0.000007901 0.002574561 7 1 0.000210988 0.000029459 0.000418161 8 1 0.000020208 -0.000039989 -0.000018807 9 1 -0.000037315 -0.000009670 0.000083934 10 1 0.000142597 0.000023337 0.000448040 11 16 0.005932930 -0.005299512 0.001354961 12 8 -0.005153776 0.002444165 0.002321873 13 8 0.001552081 0.006608037 0.003406284 14 6 -0.000907346 0.000746630 -0.001822087 15 1 0.000178007 0.000137578 -0.000059190 16 1 -0.000018172 0.000036638 -0.000212587 17 6 0.000027238 -0.002431201 -0.001968153 18 1 0.000081507 -0.000233057 -0.000268443 19 1 0.000137591 -0.000399654 -0.000059338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608037 RMS 0.001984534 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 = 0.003180029 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 = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 5.10985 # 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 2.793836 -1.115847 -0.395237 2 6 0 1.589341 -1.549428 0.163472 3 6 0 0.618583 -0.608878 0.534670 4 6 0 0.896149 0.769486 0.410831 5 6 0 2.129251 1.196157 -0.092910 6 6 0 3.064449 0.251464 -0.525410 7 1 0 3.525063 -1.847630 -0.737287 8 1 0 1.392089 -2.613320 0.277630 9 1 0 2.344591 2.259695 -0.185845 10 1 0 4.001994 0.579684 -0.970873 11 16 0 -1.810211 -0.263700 -0.480908 12 8 0 -1.278587 1.339439 -0.338067 13 8 0 -3.184009 -0.554097 -0.093951 14 6 0 -0.264864 1.701207 0.618752 15 1 0 -0.684529 1.661703 1.639880 16 1 0 -0.047290 2.754801 0.356450 17 6 0 -0.768971 -0.995965 0.877400 18 1 0 -0.939312 -2.083900 0.918770 19 1 0 -1.097319 -0.620548 1.863423 --------------------------------------------------------------------- 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 2.158245 11 S 4.683028 3.691244 2.655107 3.031016 4.219133 12 O 4.755664 4.101476 2.856023 2.369635 3.419648 13 O 6.011736 4.882809 3.854591 4.319070 5.594115 14 C 4.280143 3.769879 2.474681 1.503092 2.548201 15 H 4.894437 4.202574 2.841677 2.192066 3.337162 16 H 4.859933 4.608924 3.433582 2.198751 2.714521 17 C 3.785178 2.525401 1.480746 2.471261 3.761196 18 H 4.074327 2.692624 2.179509 3.430559 4.604167 19 H 4.526363 3.312219 2.170263 2.831277 4.187888 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 2.484728 4.308786 2.487105 0.000000 11 S 4.902009 5.571330 4.043615 4.870007 5.893479 12 O 4.481155 5.778567 4.809979 3.741318 5.372356 13 O 6.314928 6.862853 5.031813 6.204135 7.327556 14 C 3.807255 5.366250 4.634329 2.787210 4.689435 15 H 4.553250 5.973860 4.944076 3.586981 5.472686 16 H 4.089901 5.927928 5.558304 2.502060 4.784309 17 C 4.268380 4.665970 2.765093 4.628616 5.353586 18 H 4.854862 4.767493 2.475233 5.556169 5.923000 19 H 4.877216 5.443881 3.561324 4.933766 5.956239 11 12 13 14 15 11 S 0.000000 12 O 1.695017 0.000000 13 O 1.456498 2.697351 0.000000 14 C 2.730972 1.440144 3.757093 0.000000 15 H 3.077674 2.090224 3.763422 1.104708 0.000000 16 H 3.594497 2.000424 4.581558 1.107339 1.802256 17 C 1.861557 2.681638 2.640299 2.756041 2.766172 18 H 2.455747 3.662513 2.899063 3.856414 3.822886 19 H 2.476175 2.953129 2.861819 2.762741 2.330030 16 17 18 19 16 H 0.000000 17 C 3.854926 0.000000 18 H 4.952266 1.101967 0.000000 19 H 3.842721 1.104985 1.748924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003811 0.7344002 0.6075836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901823082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.714078662124E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-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 0.001321775 -0.000035970 0.002020830 2 6 0.000174867 -0.000430716 -0.000896089 3 6 -0.000505321 -0.000609218 -0.002843956 4 6 -0.001523953 -0.000365248 -0.003050345 5 6 -0.000660154 -0.000127413 -0.000348117 6 6 0.000834865 0.000056058 0.002409039 7 1 0.000208366 0.000034966 0.000369631 8 1 0.000029395 -0.000037926 -0.000067843 9 1 -0.000052545 -0.000008868 0.000010927 10 1 0.000143678 0.000030333 0.000429071 11 16 0.003766307 -0.003810315 0.000509516 12 8 -0.004674133 0.001578686 0.002081082 13 8 0.001046569 0.005932309 0.003011887 14 6 -0.000813444 0.000363326 -0.001663267 15 1 0.000152022 0.000099725 -0.000066756 16 1 -0.000036222 0.000005172 -0.000207355 17 6 0.000369290 -0.002157298 -0.001440417 18 1 0.000095721 -0.000196635 -0.000207788 19 1 0.000122918 -0.000320968 -0.000050049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932309 RMS 0.001614145 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 = 0.003651197 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 = 5.37871 # 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 2.799573 -1.115826 -0.387419 2 6 0 1.590547 -1.551109 0.159998 3 6 0 0.617172 -0.611336 0.524413 4 6 0 0.890665 0.767872 0.399476 5 6 0 2.126836 1.195710 -0.094589 6 6 0 3.068183 0.251778 -0.515970 7 1 0 3.535984 -1.846401 -0.720797 8 1 0 1.393887 -2.615165 0.273765 9 1 0 2.341853 2.259425 -0.186606 10 1 0 4.010037 0.581549 -0.951258 11 16 0 -1.805676 -0.268669 -0.480441 12 8 0 -1.291982 1.343303 -0.332196 13 8 0 -3.181855 -0.537098 -0.085203 14 6 0 -0.267834 1.702047 0.612329 15 1 0 -0.678008 1.665827 1.637767 16 1 0 -0.049126 2.754784 0.346533 17 6 0 -0.767207 -1.004026 0.871908 18 1 0 -0.934792 -2.092788 0.909468 19 1 0 -1.091936 -0.634396 1.861532 --------------------------------------------------------------------- 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 3.898162 9 H 3.412060 3.899328 3.423644 2.161982 1.089123 10 H 2.159680 3.411312 3.887429 3.404362 2.158129 11 S 4.683443 3.686345 2.645250 3.019756 4.214017 12 O 4.774011 4.114468 2.863435 2.372849 3.430242 13 O 6.016954 4.885096 3.848344 4.303868 5.584346 14 C 4.283560 3.773752 2.478449 1.503366 2.547657 15 H 4.892089 4.204618 2.846492 2.190986 3.330047 16 H 4.861624 4.611294 3.436038 2.198597 2.712952 17 C 3.784221 2.522919 1.480360 2.472116 3.761442 18 H 4.072082 2.689324 2.179808 3.431583 4.603903 19 H 4.520331 3.306251 2.170131 2.834549 4.187624 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 4.308584 2.486524 0.000000 11 S 4.901696 5.574974 4.038821 4.866168 5.896359 12 O 4.498471 5.799524 4.821882 3.750364 5.392116 13 O 6.314338 6.873690 5.038317 6.192106 7.329716 14 C 3.808589 5.370078 4.638347 2.785576 4.690469 15 H 4.546654 5.971289 4.947741 3.577744 5.464107 16 H 4.089812 5.929849 5.560930 2.499279 4.783724 17 C 4.267724 4.665165 2.761136 4.629992 5.353508 18 H 4.853110 4.765114 2.469766 5.556936 5.921631 19 H 4.872823 5.436453 3.552994 4.935582 5.951507 11 12 13 14 15 11 S 0.000000 12 O 1.698326 0.000000 13 O 1.456755 2.677411 0.000000 14 C 2.728155 1.438647 3.740567 0.000000 15 H 3.082323 2.088477 3.753765 1.105023 0.000000 16 H 3.593135 1.999411 4.564743 1.107581 1.802389 17 C 1.856883 2.689834 2.639055 2.763981 2.778959 18 H 2.453099 3.670971 2.908407 3.864440 3.837127 19 H 2.475483 2.960363 2.857798 2.774639 2.347857 16 17 18 19 16 H 0.000000 17 C 3.862683 0.000000 18 H 4.959864 1.102224 0.000000 19 H 3.856062 1.105183 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058979 0.7349207 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134623247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.721881924606E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.001428721 0.000023100 0.001819693 2 6 0.000439164 -0.000356542 -0.000812670 3 6 -0.000192775 -0.000606289 -0.002231535 4 6 -0.001138836 -0.000399236 -0.002533181 5 6 -0.000502845 -0.000143622 -0.000460711 6 6 0.000952212 0.000133499 0.002200396 7 1 0.000200364 0.000040646 0.000326329 8 1 0.000045985 -0.000033698 -0.000086283 9 1 -0.000059498 -0.000007877 -0.000035100 10 1 0.000135610 0.000037825 0.000396426 11 16 0.002044347 -0.002734933 0.000211812 12 8 -0.003991728 0.000961436 0.001787793 13 8 0.000570863 0.005159335 0.002639417 14 6 -0.000666695 0.000086726 -0.001483220 15 1 0.000132357 0.000067511 -0.000070012 16 1 -0.000039280 -0.000016366 -0.000188856 17 6 0.000447220 -0.001795451 -0.001249549 18 1 0.000087204 -0.000159424 -0.000178168 19 1 0.000107612 -0.000256638 -0.000052583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159335 RMS 0.001322545 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 = 0.004431483 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 = 5.64766 # 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 2.806706 -1.115498 -0.379013 2 6 0 1.593038 -1.552747 0.156430 3 6 0 0.616650 -0.614191 0.514606 4 6 0 0.885876 0.765837 0.388262 5 6 0 2.124716 1.195185 -0.096888 6 6 0 3.073022 0.252498 -0.505877 7 1 0 3.548463 -1.844666 -0.703475 8 1 0 1.396963 -2.617077 0.268812 9 1 0 2.338419 2.259168 -0.189361 10 1 0 4.019230 0.584159 -0.930294 11 16 0 -1.803106 -0.272853 -0.480181 12 8 0 -1.305202 1.346001 -0.326377 13 8 0 -3.180931 -0.519857 -0.076082 14 6 0 -0.270544 1.701957 0.605626 15 1 0 -0.671250 1.669040 1.635250 16 1 0 -0.051157 2.753835 0.336069 17 6 0 -0.765037 -1.011904 0.865962 18 1 0 -0.930156 -2.101327 0.899630 19 1 0 -1.086312 -0.647652 1.858899 --------------------------------------------------------------------- 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 S 4.687285 3.684724 2.638433 3.010597 4.210680 12 O 4.792654 4.127425 2.871084 2.376578 3.440893 13 O 6.024811 4.889959 3.844402 4.290401 5.575992 14 C 4.286844 3.777276 2.481923 1.503621 2.547080 15 H 4.889487 4.206403 2.850908 2.189840 3.322991 16 H 4.863174 4.613274 3.438233 2.198384 2.711322 17 C 3.783919 2.521203 1.480096 2.472666 3.761515 18 H 4.070740 2.686968 2.180006 3.432215 4.603508 19 H 4.514722 3.300987 2.169866 2.837297 4.187105 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 4.987387 0.000000 10 H 1.088779 2.484404 4.308371 2.485912 0.000000 11 S 4.904413 5.582092 4.036932 4.862914 5.902259 12 O 4.516283 5.820706 4.833418 3.758806 5.412457 13 O 6.316104 6.887197 5.047216 6.180537 7.334224 14 C 3.809961 5.373742 4.641991 2.783735 4.691555 15 H 4.539888 5.968396 4.951309 3.568693 5.455234 16 H 4.089750 5.931621 5.563117 2.496166 4.783222 17 C 4.267476 4.665074 2.758154 4.630881 5.353799 18 H 4.851945 4.763807 2.465647 5.557284 5.920885 19 H 4.868520 5.429525 3.545936 4.936979 5.946723 11 12 13 14 15 11 S 0.000000 12 O 1.700662 0.000000 13 O 1.456952 2.657524 0.000000 14 C 2.725361 1.437307 3.724451 0.000000 15 H 3.086599 2.086679 3.744118 1.105338 0.000000 16 H 3.591160 1.998364 4.547792 1.107809 1.802545 17 C 1.853614 2.696881 2.639337 2.770801 2.790709 18 H 2.451375 3.678019 2.918741 3.871239 3.850173 19 H 2.474988 2.966142 2.854454 2.785109 2.364183 16 17 18 19 16 H 0.000000 17 C 3.869264 0.000000 18 H 4.966170 1.102380 0.000000 19 H 3.867903 1.105359 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127073 0.7347647 0.6062453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142130070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.728464390602E-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 0.001458583 0.000088623 0.001663038 2 6 0.000619555 -0.000281920 -0.000680599 3 6 -0.000016332 -0.000586923 -0.001850136 4 6 -0.000815621 -0.000416197 -0.002118366 5 6 -0.000340845 -0.000139810 -0.000487619 6 6 0.000998904 0.000203640 0.001964257 7 1 0.000188387 0.000045858 0.000293384 8 1 0.000062360 -0.000027894 -0.000083755 9 1 -0.000057071 -0.000007436 -0.000055788 10 1 0.000121772 0.000042979 0.000355153 11 16 0.000666872 -0.001914647 0.000150198 12 8 -0.003226188 0.000538493 0.001463741 13 8 0.000161173 0.004341334 0.002326834 14 6 -0.000493009 -0.000090447 -0.001292906 15 1 0.000116868 0.000041645 -0.000069609 16 1 -0.000033872 -0.000028632 -0.000163902 17 6 0.000420237 -0.001470611 -0.001191009 18 1 0.000072837 -0.000128167 -0.000164761 19 1 0.000095389 -0.000209888 -0.000058158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341334 RMS 0.001088805 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 = 0.005373958 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91660 # 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 2.815131 -1.114772 -0.369883 2 6 0 1.596773 -1.554281 0.153012 3 6 0 0.616762 -0.617380 0.504765 4 6 0 0.881882 0.763411 0.377147 5 6 0 2.123087 1.194657 -0.099554 6 6 0 3.078867 0.253673 -0.495332 7 1 0 3.562428 -1.842380 -0.684991 8 1 0 1.401535 -2.618975 0.263557 9 1 0 2.334726 2.258986 -0.193334 10 1 0 4.029307 0.587493 -0.908558 11 16 0 -1.802694 -0.276222 -0.479899 12 8 0 -1.317554 1.347688 -0.320931 13 8 0 -3.181403 -0.502994 -0.066473 14 6 0 -0.272742 1.701075 0.598783 15 1 0 -0.664198 1.671277 1.632375 16 1 0 -0.053011 2.752142 0.325510 17 6 0 -0.762743 -1.019552 0.859104 18 1 0 -0.925642 -2.109535 0.888565 19 1 0 -1.080399 -0.660690 1.855364 --------------------------------------------------------------------- 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 3.412360 3.899428 3.422313 2.161701 1.089212 10 H 2.159189 3.410476 3.885185 3.404448 2.157964 11 S 4.694633 3.686514 2.634335 3.003717 4.209501 12 O 4.810945 4.139969 2.878341 2.380380 3.451150 13 O 6.035293 4.897381 3.842585 4.279120 5.569625 14 C 4.289787 3.780363 2.485014 1.503827 2.546395 15 H 4.886394 4.207699 2.854876 2.188649 3.315977 16 H 4.864446 4.614848 3.440118 2.198123 2.709583 17 C 3.784265 2.520280 1.479977 2.473060 3.761616 18 H 4.070213 2.685502 2.180101 3.432567 4.603131 19 H 4.509221 3.296021 2.169412 2.839672 4.186447 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 S 4.910261 5.592803 4.038354 4.860828 5.911175 12 O 4.533850 5.841515 4.844531 3.766417 5.432506 13 O 6.320399 6.903317 5.058618 6.170276 7.341158 14 C 3.811213 5.377051 4.645257 2.781655 4.692522 15 H 4.532910 5.964926 4.954511 3.559798 5.446092 16 H 4.089595 5.933139 5.564930 2.492728 4.782672 17 C 4.267735 4.665659 2.756252 4.631495 5.354527 18 H 4.851393 4.763426 2.462908 5.557381 5.920737 19 H 4.864291 5.422697 3.539594 4.938092 5.941912 11 12 13 14 15 11 S 0.000000 12 O 1.702267 0.000000 13 O 1.457116 2.638884 0.000000 14 C 2.722869 1.436102 3.709555 0.000000 15 H 3.090409 2.084943 3.734951 1.105639 0.000000 16 H 3.589020 1.997360 4.531710 1.108017 1.802697 17 C 1.851207 2.702613 2.640728 2.776631 2.801467 18 H 2.450092 3.683594 2.929425 3.876984 3.862143 19 H 2.474465 2.970872 2.851761 2.794502 2.379289 16 17 18 19 16 H 0.000000 17 C 3.874805 0.000000 18 H 4.971360 1.102483 0.000000 19 H 3.878582 1.105541 1.748658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207786 0.7339454 0.6050018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926114966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.734031123569E-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 0.001425451 0.000140666 0.001535658 2 6 0.000722037 -0.000211086 -0.000540071 3 6 0.000076746 -0.000547961 -0.001604953 4 6 -0.000552987 -0.000408366 -0.001781812 5 6 -0.000186754 -0.000124014 -0.000453175 6 6 0.000990516 0.000252767 0.001725038 7 1 0.000172665 0.000049919 0.000268463 8 1 0.000073934 -0.000021701 -0.000071079 9 1 -0.000048024 -0.000007197 -0.000058594 10 1 0.000105824 0.000045047 0.000310696 11 16 -0.000397902 -0.001264664 0.000170529 12 8 -0.002480527 0.000261331 0.001127727 13 8 -0.000158950 0.003532018 0.002094399 14 6 -0.000324271 -0.000191767 -0.001109485 15 1 0.000103038 0.000021650 -0.000066605 16 1 -0.000025363 -0.000033721 -0.000137700 17 6 0.000359833 -0.001210739 -0.001183558 18 1 0.000059191 -0.000103325 -0.000161082 19 1 0.000085544 -0.000178857 -0.000064396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532018 RMS 0.000907667 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 = 0.006386403 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 = 6.18550 # 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 2.824628 -1.113643 -0.360000 2 6 0 1.601596 -1.555652 0.149913 3 6 0 0.617318 -0.620775 0.494623 4 6 0 0.878752 0.760699 0.366191 5 6 0 2.122122 1.194187 -0.102295 6 6 0 3.085552 0.255276 -0.484542 7 1 0 3.577622 -1.839590 -0.665219 8 1 0 1.407538 -2.620773 0.258559 9 1 0 2.331234 2.258913 -0.197741 10 1 0 4.039973 0.591414 -0.886621 11 16 0 -1.804528 -0.278701 -0.479499 12 8 0 -1.328479 1.348534 -0.316229 13 8 0 -3.183277 -0.487176 -0.056177 14 6 0 -0.274274 1.699567 0.591929 15 1 0 -0.656964 1.672506 1.629164 16 1 0 -0.054456 2.749918 0.315245 17 6 0 -0.760478 -1.026981 0.851047 18 1 0 -0.921332 -2.117472 0.875674 19 1 0 -1.074239 -0.673932 1.850827 --------------------------------------------------------------------- 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 3.884817 3.404631 2.157928 11 S 4.705368 3.691672 2.632730 2.999256 4.210731 12 O 4.828305 4.151738 2.884751 2.383929 3.460670 13 O 6.048114 4.907048 3.842623 4.270324 5.565641 14 C 4.292262 3.782951 2.487648 1.503961 2.545598 15 H 4.882713 4.208359 2.858341 2.187445 3.309087 16 H 4.865407 4.616035 3.441660 2.197832 2.707791 17 C 3.785120 2.520015 1.479988 2.473452 3.761892 18 H 4.070231 2.684685 2.180080 3.432746 4.602838 19 H 4.503584 3.290993 2.168752 2.841917 4.185843 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 S 4.919150 5.606996 4.043192 4.860390 5.922924 12 O 4.550518 5.861378 4.855057 3.773106 5.451500 13 O 6.327160 6.921684 5.072167 6.162051 7.350396 14 C 3.812243 5.379884 4.648115 2.779410 4.693276 15 H 4.525784 5.960766 4.957114 3.551166 5.436833 16 H 4.089321 5.934381 5.566414 2.489128 4.782046 17 C 4.268481 4.666745 2.755270 4.632034 5.355653 18 H 4.851313 4.763628 2.461256 5.557351 5.921004 19 H 4.860169 5.415631 3.533374 4.939176 5.937162 11 12 13 14 15 11 S 0.000000 12 O 1.703283 0.000000 13 O 1.457262 2.622543 0.000000 14 C 2.720878 1.435035 3.696509 0.000000 15 H 3.093634 2.083374 3.726507 1.105912 0.000000 16 H 3.587046 1.996440 4.517327 1.108202 1.802836 17 C 1.849409 2.707070 2.642801 2.781654 2.811301 18 H 2.449001 3.687763 2.939830 3.881879 3.873186 19 H 2.473853 2.975087 2.849488 2.803260 2.393539 16 17 18 19 16 H 0.000000 17 C 3.879499 0.000000 18 H 4.975644 1.102566 0.000000 19 H 3.888537 1.105735 1.748746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299028 0.7325155 0.6033865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491621719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.738781008143E-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=3.88D-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 0.001345695 0.000170892 0.001420740 2 6 0.000759885 -0.000148652 -0.000414899 3 6 0.000123223 -0.000494237 -0.001429791 4 6 -0.000348740 -0.000379538 -0.001502006 5 6 -0.000054140 -0.000104432 -0.000381685 6 6 0.000946529 0.000276120 0.001506148 7 1 0.000153984 0.000052199 0.000247287 8 1 0.000079115 -0.000015931 -0.000056165 9 1 -0.000036076 -0.000006738 -0.000051413 10 1 0.000090846 0.000044361 0.000268140 11 16 -0.001162482 -0.000750903 0.000198153 12 8 -0.001828763 0.000091662 0.000798354 13 8 -0.000377202 0.002785588 0.001946866 14 6 -0.000184309 -0.000240771 -0.000946975 15 1 0.000089057 0.000006854 -0.000061856 16 1 -0.000016999 -0.000033915 -0.000113536 17 6 0.000295649 -0.001009781 -0.001193484 18 1 0.000048095 -0.000083311 -0.000162864 19 1 0.000076634 -0.000159467 -0.000071017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785588 RMS 0.000775665 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 = 0.007337946 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 = 6.45435 # 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 2.834842 -1.112182 -0.349499 2 6 0 1.607236 -1.556822 0.147209 3 6 0 0.618179 -0.624212 0.484153 4 6 0 0.876489 0.757855 0.355560 5 6 0 2.121913 1.193809 -0.104819 6 6 0 3.092847 0.257208 -0.473680 7 1 0 3.593561 -1.836428 -0.644406 8 1 0 1.414647 -2.622400 0.254096 9 1 0 2.328314 2.258953 -0.201917 10 1 0 4.050921 0.595710 -0.864960 11 16 0 -1.808479 -0.280242 -0.478988 12 8 0 -1.337640 1.348737 -0.312637 13 8 0 -3.186341 -0.472977 -0.044962 14 6 0 -0.275130 1.697610 0.585169 15 1 0 -0.649839 1.672756 1.625618 16 1 0 -0.055409 2.747380 0.305577 17 6 0 -0.758332 -1.034179 0.841680 18 1 0 -0.917254 -2.125151 0.860593 19 1 0 -1.068001 -0.687679 1.845246 --------------------------------------------------------------------- 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 S 4.719039 3.699850 2.633368 2.997194 4.214358 12 O 4.844284 4.162454 2.890092 2.387047 3.469250 13 O 6.062671 4.918336 3.844114 4.264030 5.564110 14 C 4.294236 3.785028 2.489792 1.504023 2.544742 15 H 4.878522 4.208356 2.861272 2.186268 3.302485 16 H 4.866097 4.616885 3.442854 2.197531 2.706056 17 C 3.786277 2.520190 1.480096 2.473933 3.762393 18 H 4.070461 2.684206 2.179927 3.432827 4.602613 19 H 4.497699 3.285671 2.167904 2.844253 4.185487 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411474 2.484496 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 S 4.930708 5.624155 4.051131 4.861825 5.937073 12 O 4.565806 5.879804 4.864792 3.778885 5.468885 13 O 6.336022 6.941571 5.087096 6.156257 7.361552 14 C 3.813029 5.382198 4.650532 2.777145 4.693802 15 H 4.518686 5.955991 4.958986 3.543008 5.427721 16 H 4.088975 5.935381 5.567608 2.485608 4.781400 17 C 4.269594 4.668086 2.754912 4.632624 5.357058 18 H 4.851477 4.764014 2.460255 5.557248 5.921434 19 H 4.856221 5.408156 3.526818 4.940493 5.932593 11 12 13 14 15 11 S 0.000000 12 O 1.703801 0.000000 13 O 1.457405 2.609212 0.000000 14 C 2.719465 1.434118 3.685602 0.000000 15 H 3.096130 2.082040 3.718717 1.106146 0.000000 16 H 3.585428 1.995622 4.505143 1.108361 1.802962 17 C 1.848079 2.710412 2.645054 2.786029 2.820254 18 H 2.447948 3.690676 2.949316 3.886089 3.883411 19 H 2.473131 2.979287 2.847164 2.811768 2.407229 16 17 18 19 16 H 0.000000 17 C 3.883516 0.000000 18 H 4.979195 1.102648 0.000000 19 H 3.898147 1.105939 1.748884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397418 0.7305834 0.6014604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864678817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.742902046965E-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 0.001236329 0.000180676 0.001307789 2 6 0.000749030 -0.000098183 -0.000316953 3 6 0.000144331 -0.000433890 -0.001288513 4 6 -0.000199341 -0.000338459 -0.001266839 5 6 0.000047914 -0.000085597 -0.000292663 6 6 0.000883149 0.000277024 0.001322297 7 1 0.000134190 0.000052312 0.000226757 8 1 0.000078507 -0.000011073 -0.000043425 9 1 -0.000024238 -0.000005891 -0.000039936 10 1 0.000078403 0.000041740 0.000231137 11 16 -0.001653157 -0.000361007 0.000203723 12 8 -0.001307291 -0.000004233 0.000493447 13 8 -0.000494234 0.002147148 0.001871814 14 6 -0.000084136 -0.000256326 -0.000813261 15 1 0.000074456 -0.000003469 -0.000056193 16 1 -0.000010281 -0.000031271 -0.000093091 17 6 0.000238768 -0.000855678 -0.001202170 18 1 0.000039666 -0.000066562 -0.000166272 19 1 0.000067936 -0.000147262 -0.000077649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147148 RMS 0.000684207 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 = 0.008114191 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 = 6.72322 # 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 2.845360 -1.110502 -0.338642 2 6 0 1.613356 -1.557782 0.144874 3 6 0 0.619239 -0.627545 0.473486 4 6 0 0.875004 0.755031 0.345446 5 6 0 2.122438 1.193532 -0.106875 6 6 0 3.100487 0.259342 -0.462855 7 1 0 3.609659 -1.833061 -0.623082 8 1 0 1.422386 -2.623819 0.250180 9 1 0 2.326176 2.259092 -0.205364 10 1 0 4.061877 0.600157 -0.843843 11 16 0 -1.814196 -0.280892 -0.478438 12 8 0 -1.344968 1.348490 -0.310423 13 8 0 -3.190207 -0.460696 -0.032637 14 6 0 -0.275434 1.695377 0.578556 15 1 0 -0.643195 1.672138 1.621725 16 1 0 -0.055918 2.744718 0.296671 17 6 0 -0.756347 -1.041121 0.831074 18 1 0 -0.913414 -2.132553 0.843304 19 1 0 -1.061912 -0.702030 1.838655 --------------------------------------------------------------------- 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 S 4.734898 3.710401 2.635893 2.997285 4.220080 12 O 4.858630 4.171977 2.894363 2.389693 3.476830 13 O 6.078154 4.930448 3.846541 4.259915 5.564726 14 C 4.295760 3.786640 2.491474 1.504027 2.543905 15 H 4.874027 4.207789 2.863692 2.185155 3.296339 16 H 4.866596 4.617469 3.443727 2.197237 2.704489 17 C 3.787524 2.520575 1.480253 2.474530 3.763087 18 H 4.070622 2.683790 2.179642 3.432847 4.602399 19 H 4.491575 3.279979 2.166911 2.846812 4.185490 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 S 4.944311 5.643435 4.061485 4.865056 5.952983 12 O 4.579471 5.896470 4.873578 3.783851 5.484388 13 O 6.346367 6.962054 5.102460 6.152850 7.374021 14 C 3.813604 5.384028 4.652513 2.775009 4.694144 15 H 4.511832 5.950828 4.960142 3.535524 5.419029 16 H 4.088626 5.936199 5.568549 2.482386 4.780811 17 C 4.270905 4.669448 2.754859 4.633309 5.358584 18 H 4.851661 4.764260 2.459492 5.557085 5.921798 19 H 4.852500 5.400274 3.519696 4.942205 5.928297 11 12 13 14 15 11 S 0.000000 12 O 1.703904 0.000000 13 O 1.457558 2.599082 0.000000 14 C 2.718578 1.433359 3.676698 0.000000 15 H 3.097782 2.080968 3.711220 1.106341 0.000000 16 H 3.584223 1.994910 4.495207 1.108496 1.803078 17 C 1.847110 2.712883 2.646992 2.789886 2.828375 18 H 2.446847 3.692558 2.957391 3.889750 3.892895 19 H 2.472288 2.983838 2.844224 2.820276 2.420548 16 17 18 19 16 H 0.000000 17 C 3.886999 0.000000 18 H 4.982156 1.102744 0.000000 19 H 3.907660 1.106151 1.749049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499181 0.7283025 0.5993220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095362758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.746552231718E-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=5.91D-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 0.001113193 0.000176765 0.001193928 2 6 0.000706007 -0.000060730 -0.000249202 3 6 0.000150558 -0.000374549 -0.001165912 4 6 -0.000097583 -0.000293858 -0.001070148 5 6 0.000117503 -0.000068813 -0.000199518 6 6 0.000811431 0.000263640 0.001176906 7 1 0.000115336 0.000050333 0.000205784 8 1 0.000073874 -0.000007347 -0.000034525 9 1 -0.000014237 -0.000004706 -0.000027382 10 1 0.000068482 0.000038123 0.000201240 11 16 -0.001920373 -0.000084691 0.000186949 12 8 -0.000916068 -0.000055993 0.000225804 13 8 -0.000524716 0.001640255 0.001843769 14 6 -0.000022695 -0.000252309 -0.000709643 15 1 0.000059792 -0.000010122 -0.000050604 16 1 -0.000005584 -0.000027456 -0.000076825 17 6 0.000192113 -0.000737586 -0.001198755 18 1 0.000033476 -0.000052245 -0.000168415 19 1 0.000059492 -0.000138710 -0.000083451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920373 RMS 0.000620647 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 = 0.008702715 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 = 6.99217 # 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 2.855812 -1.108707 -0.327719 2 6 0 1.619635 -1.558552 0.142799 3 6 0 0.620411 -0.630682 0.462788 4 6 0 0.874137 0.752333 0.335981 5 6 0 2.123585 1.193353 -0.108283 6 6 0 3.108232 0.261569 -0.452096 7 1 0 3.625405 -1.829627 -0.601835 8 1 0 1.430294 -2.625034 0.246630 9 1 0 2.324855 2.259314 -0.207763 10 1 0 4.072640 0.604596 -0.823313 11 16 0 -1.821211 -0.280792 -0.477924 12 8 0 -1.350611 1.347936 -0.309717 13 8 0 -3.194431 -0.450281 -0.019106 14 6 0 -0.275376 1.693007 0.572086 15 1 0 -0.637358 1.670822 1.617464 16 1 0 -0.056104 2.742065 0.288529 17 6 0 -0.754531 -1.047796 0.819435 18 1 0 -0.909802 -2.139657 0.824085 19 1 0 -1.056159 -0.716935 1.831168 --------------------------------------------------------------------- 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 2.425652 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796852 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 S 4.752109 3.722551 2.639863 2.999115 4.227429 12 O 4.871284 4.180287 2.897692 2.391897 3.483463 13 O 6.093783 4.942641 3.849387 4.257419 5.566937 14 C 4.296927 3.787873 2.492771 1.503992 2.543142 15 H 4.869472 4.206841 2.865691 2.184133 3.290743 16 H 4.866976 4.617861 3.444338 2.196960 2.703149 17 C 3.788700 2.520986 1.480421 2.475228 3.763903 18 H 4.070547 2.683260 2.179241 3.432825 4.602141 19 H 4.485286 3.273955 2.165823 2.849627 4.185863 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 S 4.959257 5.663909 4.073418 4.869803 5.969982 12 O 4.591486 5.911258 4.881336 3.788146 5.497998 13 O 6.357497 6.982287 5.117445 6.151423 7.387139 14 C 3.814022 5.385455 4.654106 2.773097 4.694360 15 H 4.505388 5.945552 4.960721 3.528808 5.410944 16 H 4.088325 5.936887 5.569281 2.479580 4.780323 17 C 4.272256 4.670665 2.754858 4.634084 5.360094 18 H 4.851713 4.764186 2.458677 5.556857 5.921957 19 H 4.849012 5.392090 3.511987 4.944345 5.924297 11 12 13 14 15 11 S 0.000000 12 O 1.703676 0.000000 13 O 1.457729 2.591855 0.000000 14 C 2.718089 1.432753 3.669343 0.000000 15 H 3.098541 2.080147 3.703520 1.106499 0.000000 16 H 3.583395 1.994303 4.487183 1.108607 1.803188 17 C 1.846413 2.714743 2.648261 2.793344 2.835748 18 H 2.445664 3.693660 2.963864 3.892982 3.901721 19 H 2.471322 2.988943 2.840216 2.828909 2.433608 16 17 18 19 16 H 0.000000 17 C 3.890079 0.000000 18 H 4.984660 1.102855 0.000000 19 H 3.917209 1.106369 1.749221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601164 0.7258332 0.5970791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245263016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.749847756645E-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 0.000988500 0.000166350 0.001080874 2 6 0.000645853 -0.000034739 -0.000208698 3 6 0.000147328 -0.000320944 -0.001056984 4 6 -0.000032981 -0.000251717 -0.000906743 5 6 0.000159003 -0.000053973 -0.000110288 6 6 0.000738112 0.000244545 0.001065137 7 1 0.000098659 0.000046852 0.000184667 8 1 0.000067132 -0.000004702 -0.000029475 9 1 -0.000006640 -0.000003356 -0.000015274 10 1 0.000060303 0.000034291 0.000178149 11 16 -0.002027085 0.000093862 0.000160275 12 8 -0.000632325 -0.000085755 0.000000312 13 8 -0.000493235 0.001263585 0.001835197 14 6 0.000008307 -0.000238275 -0.000632319 15 1 0.000045905 -0.000013965 -0.000045909 16 1 -0.000002694 -0.000023580 -0.000064429 17 6 0.000155172 -0.000646684 -0.001178965 18 1 0.000028986 -0.000040134 -0.000167895 19 1 0.000051699 -0.000131660 -0.000087633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027085 RMS 0.000573483 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 = 0.009189092 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 = 7.26121 # 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 2.865938 -1.106865 -0.316968 2 6 0 1.625831 -1.559163 0.140831 3 6 0 0.621625 -0.633589 0.452188 4 6 0 0.873715 0.749816 0.327222 5 6 0 2.125205 1.193270 -0.108938 6 6 0 3.115900 0.263828 -0.441374 7 1 0 3.640460 -1.826203 -0.581142 8 1 0 1.438028 -2.626069 0.243177 9 1 0 2.324271 2.259614 -0.208939 10 1 0 4.083086 0.608953 -0.803261 11 16 0 -1.829080 -0.280136 -0.477484 12 8 0 -1.354810 1.347150 -0.310529 13 8 0 -3.198637 -0.441433 -0.004384 14 6 0 -0.275145 1.690597 0.565714 15 1 0 -0.632539 1.669001 1.612815 16 1 0 -0.056103 2.739495 0.281037 17 6 0 -0.752875 -1.054225 0.807021 18 1 0 -0.906389 -2.146465 0.803359 19 1 0 -1.050836 -0.732275 1.822950 --------------------------------------------------------------------- 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 2.808495 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 1.089550 2.156684 3.406386 3.887915 3.411187 8 H 2.158858 1.088133 2.163371 3.423757 3.896607 9 H 3.411489 3.897847 3.421508 2.161266 1.089365 10 H 2.159158 3.410299 3.886100 3.405569 2.157964 11 S 4.769951 3.735590 2.644839 3.002241 4.235932 12 O 4.882309 4.187433 2.900234 2.393711 3.489243 13 O 6.108975 4.954382 3.852245 4.255947 5.570142 14 C 4.297828 3.788822 2.493778 1.503937 2.542473 15 H 4.865063 4.205712 2.867386 2.183220 3.285712 16 H 4.867281 4.618119 3.444751 2.196706 2.702036 17 C 3.789713 2.521312 1.480572 2.475998 3.764779 18 H 4.070178 2.682537 2.178748 3.432771 4.601812 19 H 4.478915 3.267692 2.164684 2.852663 4.186544 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 4.308687 4.985953 0.000000 10 H 1.088817 2.485003 4.307752 2.484216 0.000000 11 S 4.974939 5.684799 4.086166 4.875732 5.987513 12 O 4.601951 5.924198 4.888047 3.791905 5.509848 13 O 6.368809 7.001678 5.131529 6.151423 7.400338 14 C 3.814326 5.386569 4.655384 2.771431 4.694489 15 H 4.499444 5.940406 4.960926 3.522831 5.403540 16 H 4.088082 5.937469 5.569842 2.477205 4.779937 17 C 4.273543 4.671653 2.754754 4.634925 5.361500 18 H 4.851564 4.763743 2.457665 5.556567 5.921859 19 H 4.845727 5.383734 3.503796 4.946849 5.920560 11 12 13 14 15 11 S 0.000000 12 O 1.703192 0.000000 13 O 1.457919 2.586977 0.000000 14 C 2.717860 1.432283 3.662973 0.000000 15 H 3.098417 2.079547 3.695149 1.106624 0.000000 16 H 3.582872 1.993794 4.480546 1.108697 1.803294 17 C 1.845910 2.716219 2.648706 2.796516 2.842489 18 H 2.444402 3.694208 2.968836 3.895893 3.909986 19 H 2.470241 2.994685 2.834924 2.837718 2.446478 16 17 18 19 16 H 0.000000 17 C 3.892873 0.000000 18 H 4.986824 1.102981 0.000000 19 H 3.926853 1.106592 1.749390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701307 0.7233073 0.5948227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7370897017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.752866323475E-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 0.000870063 0.000154521 0.000971404 2 6 0.000579864 -0.000017282 -0.000189502 3 6 0.000138286 -0.000274950 -0.000959985 4 6 0.000005620 -0.000214788 -0.000770961 5 6 0.000179405 -0.000040623 -0.000028999 6 6 0.000667148 0.000225448 0.000978915 7 1 0.000084453 0.000042656 0.000164139 8 1 0.000059752 -0.000002904 -0.000027515 9 1 -0.000001307 -0.000002024 -0.000004226 10 1 0.000053172 0.000030735 0.000160568 11 16 -0.002031033 0.000194996 0.000135748 12 8 -0.000427482 -0.000107059 -0.000184699 13 8 -0.000425904 0.000998784 0.001825847 14 6 0.000018843 -0.000220332 -0.000575189 15 1 0.000033381 -0.000015810 -0.000042416 16 1 -0.000001191 -0.000020191 -0.000055220 17 6 0.000126311 -0.000575918 -0.001143459 18 1 0.000025716 -0.000030161 -0.000164575 19 1 0.000044903 -0.000125096 -0.000089875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031033 RMS 0.000535264 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 = 0.009669216 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 = 7.53033 # 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 2.875589 -1.105007 -0.306562 2 6 0 1.631793 -1.559645 0.138822 3 6 0 0.622834 -0.636271 0.441763 4 6 0 0.873586 0.747492 0.319171 5 6 0 2.127153 1.193284 -0.108792 6 6 0 3.123375 0.266098 -0.430645 7 1 0 3.654650 -1.822819 -0.561327 8 1 0 1.445385 -2.626958 0.239551 9 1 0 2.324296 2.259996 -0.208812 10 1 0 4.093153 0.613219 -0.783529 11 16 0 -1.837455 -0.279122 -0.477117 12 8 0 -1.357801 1.346147 -0.312803 13 8 0 -3.202571 -0.433745 0.011432 14 6 0 -0.274890 1.688202 0.559383 15 1 0 -0.628842 1.666843 1.607761 16 1 0 -0.056033 2.737033 0.274039 17 6 0 -0.751358 -1.060444 0.794081 18 1 0 -0.903135 -2.152999 0.781560 19 1 0 -1.045952 -0.747926 1.814176 --------------------------------------------------------------------- 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 3.896203 9 H 3.411264 3.897445 3.421489 2.161248 1.089378 10 H 2.159227 3.410333 3.886603 3.405817 2.157986 11 S 4.787897 3.748973 2.650456 3.006286 4.245205 12 O 4.891808 4.193479 2.902115 2.395176 3.494266 13 O 6.123377 4.965375 3.854858 4.255007 5.573835 14 C 4.298533 3.789568 2.494578 1.503873 2.541892 15 H 4.860948 4.204579 2.868899 2.182421 3.281208 16 H 4.867523 4.618278 3.445022 2.196475 2.701116 17 C 3.790534 2.521502 1.480694 2.476816 3.765674 18 H 4.069527 2.681611 2.178189 3.432694 4.601411 19 H 4.472529 3.261290 2.163523 2.855861 4.187445 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 2.159483 4.308537 4.985563 0.000000 10 H 1.088802 2.485143 4.307682 2.484156 0.000000 11 S 4.990918 5.705551 4.099144 4.882549 6.005188 12 O 4.611001 5.935384 4.893722 3.795231 5.520116 13 O 6.379875 7.019905 5.144484 6.152317 7.413211 14 C 3.814543 5.387443 4.656420 2.769989 4.694550 15 H 4.494032 5.935570 4.960962 3.517498 5.396817 16 H 4.087877 5.937950 5.570265 2.475212 4.779622 17 C 4.274719 4.672393 2.754478 4.635814 5.362769 18 H 4.851211 4.762958 2.456411 5.556228 5.921517 19 H 4.842598 5.375320 3.495277 4.949611 5.917025 11 12 13 14 15 11 S 0.000000 12 O 1.702518 0.000000 13 O 1.458126 2.583857 0.000000 14 C 2.717776 1.431924 3.657079 0.000000 15 H 3.097458 2.079133 3.685759 1.106723 0.000000 16 H 3.582582 1.993376 4.474762 1.108768 1.803395 17 C 1.845539 2.717471 2.648346 2.799493 2.848716 18 H 2.443079 3.694371 2.972598 3.898574 3.917785 19 H 2.469064 3.001072 2.828357 2.846711 2.459207 16 17 18 19 16 H 0.000000 17 C 3.895479 0.000000 18 H 4.988745 1.103118 0.000000 19 H 3.936611 1.106818 1.749548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798529 0.7208154 0.5926169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514556339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.755658420723E-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 0.000761876 0.000143886 0.000867696 2 6 0.000515189 -0.000005554 -0.000185108 3 6 0.000126199 -0.000236445 -0.000873657 4 6 0.000027401 -0.000183664 -0.000657300 5 6 0.000185511 -0.000028468 0.000042809 6 6 0.000600734 0.000208969 0.000910527 7 1 0.000072525 0.000038368 0.000144792 8 1 0.000052628 -0.000001662 -0.000027695 9 1 0.000002185 -0.000000828 0.000005566 10 1 0.000046711 0.000027650 0.000147018 11 16 -0.001975364 0.000239630 0.000119757 12 8 -0.000277402 -0.000126654 -0.000334090 13 8 -0.000343530 0.000821227 0.001805263 14 6 0.000017235 -0.000202043 -0.000532246 15 1 0.000022445 -0.000016353 -0.000040035 16 1 -0.000000646 -0.000017439 -0.000048437 17 6 0.000103783 -0.000519818 -0.001095567 18 1 0.000023289 -0.000022140 -0.000158974 19 1 0.000039230 -0.000118664 -0.000090319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975364 RMS 0.000502145 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 = 0.010203123 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 = 7.79950 # 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 2.884696 -1.103135 -0.296611 2 6 0 1.637438 -1.560022 0.136648 3 6 0 0.624004 -0.638751 0.431556 4 6 0 0.873641 0.745352 0.311806 5 6 0 2.129315 1.193398 -0.107834 6 6 0 3.130590 0.268385 -0.419869 7 1 0 3.667911 -1.819471 -0.542590 8 1 0 1.452265 -2.627730 0.235532 9 1 0 2.324796 2.260473 -0.207358 10 1 0 4.102817 0.617422 -0.763974 11 16 0 -1.846093 -0.277925 -0.476799 12 8 0 -1.359781 1.344910 -0.316453 13 8 0 -3.206086 -0.426817 0.028197 14 6 0 -0.274710 1.685846 0.553043 15 1 0 -0.626297 1.664483 1.602296 16 1 0 -0.055981 2.734678 0.267384 17 6 0 -0.749959 -1.066494 0.780830 18 1 0 -0.899999 -2.159288 0.759069 19 1 0 -1.041469 -0.763781 1.805008 --------------------------------------------------------------------- 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 2.807674 2.431805 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 3.410816 8 H 2.158570 1.088149 2.163442 3.423201 3.895808 9 H 3.411057 3.897048 3.421462 2.161244 1.089388 10 H 2.159297 3.410348 3.887081 3.406060 2.158003 11 S 4.805602 3.762324 2.656442 3.010971 4.254973 12 O 4.899888 4.198483 2.903417 2.396320 3.498610 13 O 6.136817 4.975504 3.857097 4.254243 5.577643 14 C 4.299090 3.790166 2.495235 1.503807 2.541378 15 H 4.857225 4.203576 2.870326 2.181738 3.277173 16 H 4.867697 4.618355 3.445193 2.196266 2.700342 17 C 3.791166 2.521549 1.480787 2.477670 3.766571 18 H 4.068641 2.680507 2.177586 3.432605 4.600953 19 H 4.466177 3.254838 2.162361 2.859157 4.188483 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 S 5.006903 5.725813 4.111954 4.890028 6.022761 12 O 4.618770 5.944925 4.898384 3.798192 5.528968 13 O 6.390425 7.036840 5.156281 6.153671 7.425498 14 C 3.814685 5.388128 4.657274 2.768725 4.694551 15 H 4.489147 5.931163 4.961004 3.512691 5.390741 16 H 4.087683 5.938324 5.570569 2.473529 4.779338 17 C 4.275774 4.672900 2.754015 4.636739 5.363901 18 H 4.850685 4.761890 2.454929 5.555859 5.920975 19 H 4.839579 5.366933 3.486585 4.952522 5.913634 11 12 13 14 15 11 S 0.000000 12 O 1.701706 0.000000 13 O 1.458345 2.581984 0.000000 14 C 2.717759 1.431656 3.651270 0.000000 15 H 3.095721 2.078876 3.675138 1.106798 0.000000 16 H 3.582469 1.993041 4.469387 1.108824 1.803488 17 C 1.845259 2.718599 2.647300 2.802343 2.854529 18 H 2.441718 3.694259 2.975510 3.901088 3.925197 19 H 2.467816 3.008072 2.820667 2.855873 2.471826 16 17 18 19 16 H 0.000000 17 C 3.897966 0.000000 18 H 4.990493 1.103261 0.000000 19 H 3.946478 1.107047 1.749698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892384 0.7184112 0.5905018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703552079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.758258078708E-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 0.000665473 0.000135397 0.000771110 2 6 0.000455465 0.000002551 -0.000189772 3 6 0.000113029 -0.000204541 -0.000796745 4 6 0.000038905 -0.000157825 -0.000561250 5 6 0.000182485 -0.000017370 0.000104932 6 6 0.000539890 0.000195508 0.000854067 7 1 0.000062546 0.000034343 0.000126951 8 1 0.000046200 -0.000000736 -0.000029160 9 1 0.000004286 0.000000166 0.000014074 10 1 0.000040785 0.000025043 0.000136248 11 16 -0.001888414 0.000246254 0.000113527 12 8 -0.000164955 -0.000146967 -0.000453234 13 8 -0.000259359 0.000707181 0.001770521 14 6 0.000009177 -0.000185195 -0.000498774 15 1 0.000013099 -0.000016114 -0.000038513 16 1 -0.000000720 -0.000015287 -0.000043399 17 6 0.000086057 -0.000474331 -0.001039449 18 1 0.000021429 -0.000015784 -0.000151807 19 1 0.000034619 -0.000112296 -0.000089329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888414 RMS 0.000472409 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 = 0.010802930 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 = 8.06871 # 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 2.893239 -1.101244 -0.287188 2 6 0 1.642736 -1.560308 0.134221 3 6 0 0.625116 -0.641056 0.421587 4 6 0 0.873801 0.743377 0.305095 5 6 0 2.131602 1.193616 -0.106077 6 6 0 3.137512 0.270704 -0.409023 7 1 0 3.680246 -1.816145 -0.525047 8 1 0 1.458642 -2.628407 0.230962 9 1 0 2.325652 2.261054 -0.204593 10 1 0 4.112068 0.621597 -0.744498 11 16 0 -1.854832 -0.276678 -0.476493 12 8 0 -1.360899 1.343407 -0.321381 13 8 0 -3.209109 -0.420311 0.045749 14 6 0 -0.274669 1.683536 0.546660 15 1 0 -0.624887 1.662015 1.596425 16 1 0 -0.056007 2.732413 0.260950 17 6 0 -0.748659 -1.072410 0.767440 18 1 0 -0.896946 -2.165360 0.736192 19 1 0 -1.037329 -0.779750 1.795586 --------------------------------------------------------------------- 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 1.411406 0.000000 5 C 2.424722 2.807282 2.431862 1.397799 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 3.406296 2.158016 11 S 4.822855 3.775402 2.662604 3.016095 4.265047 12 O 4.906646 4.202494 2.904195 2.397163 3.502335 13 O 6.149241 4.984758 3.858919 4.253420 5.581308 14 C 4.299528 3.790656 2.495793 1.503741 2.540911 15 H 4.853948 4.202799 2.871739 2.181169 3.273552 16 H 4.867796 4.618359 3.445290 2.196078 2.699674 17 C 3.791634 2.521463 1.480857 2.478552 3.767467 18 H 4.067574 2.679261 2.176959 3.432512 4.600461 19 H 4.459896 3.248408 2.161211 2.862498 4.189584 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 S 5.022716 5.745381 4.124346 4.898005 6.040085 12 O 4.625372 5.952931 4.902061 3.800838 5.536552 13 O 6.400305 7.052473 5.167000 6.155157 7.437049 14 C 3.814761 5.388662 4.657991 2.767594 4.694493 15 H 4.484776 5.927260 4.961180 3.508304 5.385271 16 H 4.087473 5.938582 5.570767 2.472086 4.779050 17 C 4.276721 4.673207 2.753382 4.637695 5.364912 18 H 4.850028 4.760606 2.453256 5.555479 5.920287 19 H 4.836636 5.358635 3.477852 4.955486 5.910338 11 12 13 14 15 11 S 0.000000 12 O 1.700795 0.000000 13 O 1.458572 2.580962 0.000000 14 C 2.717755 1.431459 3.645273 0.000000 15 H 3.093264 2.078751 3.663179 1.106853 0.000000 16 H 3.582488 1.992784 4.464082 1.108867 1.803572 17 C 1.845041 2.719658 2.645730 2.805111 2.860003 18 H 2.440342 3.693935 2.977919 3.903479 3.932278 19 H 2.466522 3.015633 2.812073 2.865178 2.484348 16 17 18 19 16 H 0.000000 17 C 3.900381 0.000000 18 H 4.992114 1.103406 0.000000 19 H 3.956436 1.107278 1.749840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982759 0.7161231 0.5884997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953520525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.760690010739E-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 0.000580737 0.000128907 0.000682401 2 6 0.000402290 0.000008321 -0.000199085 3 6 0.000099945 -0.000177941 -0.000728052 4 6 0.000044096 -0.000136568 -0.000479393 5 6 0.000174062 -0.000007413 0.000157646 6 6 0.000484789 0.000184687 0.000805499 7 1 0.000054211 0.000030726 0.000110756 8 1 0.000040620 0.000000043 -0.000031226 9 1 0.000005385 0.000000932 0.000021358 10 1 0.000035343 0.000022832 0.000127350 11 16 -0.001787195 0.000229522 0.000115286 12 8 -0.000079051 -0.000168099 -0.000546711 13 8 -0.000180247 0.000636984 0.001722953 14 6 -0.000001798 -0.000170437 -0.000471514 15 1 0.000005230 -0.000015452 -0.000037608 16 1 -0.000001157 -0.000013637 -0.000039586 17 6 0.000071886 -0.000436575 -0.000979028 18 1 0.000019950 -0.000010783 -0.000143749 19 1 0.000030903 -0.000106047 -0.000087297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787195 RMS 0.000445325 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 = 0.011453644 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 = 8.33793 # 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 2.901226 -1.099324 -0.278331 2 6 0 1.647681 -1.560514 0.131486 3 6 0 0.626158 -0.643211 0.411867 4 6 0 0.874015 0.741546 0.299006 5 6 0 2.133947 1.193940 -0.103548 6 6 0 3.144121 0.273069 -0.398101 7 1 0 3.691689 -1.812826 -0.508753 8 1 0 1.464528 -2.629004 0.225746 9 1 0 2.326764 2.261744 -0.200559 10 1 0 4.120905 0.625776 -0.725045 11 16 0 -1.863565 -0.275480 -0.476166 12 8 0 -1.361273 1.341607 -0.327482 13 8 0 -3.211613 -0.413962 0.063927 14 6 0 -0.274804 1.681269 0.540213 15 1 0 -0.624570 1.659504 1.590164 16 1 0 -0.056156 2.730219 0.254645 17 6 0 -0.747441 -1.078219 0.754042 18 1 0 -0.893948 -2.171238 0.713165 19 1 0 -1.033473 -0.795762 1.786021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401273 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424525 2.806904 2.431914 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 3.422671 3.895054 9 H 3.410694 3.896288 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887949 3.406520 2.158025 11 S 4.839534 3.788061 2.668811 3.021519 4.275295 12 O 4.912175 4.205563 2.904484 2.397722 3.505499 13 O 6.160654 4.993183 3.860324 4.252389 5.584658 14 C 4.299869 3.791063 2.496280 1.503676 2.540472 15 H 4.851148 4.202306 2.873187 2.180709 3.270295 16 H 4.867810 4.618291 3.445331 2.195906 2.699076 17 C 3.791966 2.521268 1.480909 2.479460 3.768364 18 H 4.066375 2.677912 2.176320 3.432424 4.599956 19 H 4.453712 3.242054 2.160080 2.865841 4.190696 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 S 5.038246 5.764143 4.136177 4.906355 6.057069 12 O 4.630912 5.959508 4.904790 3.803206 5.542991 13 O 6.409433 7.066849 5.176764 6.156539 7.447775 14 C 3.814775 5.389071 4.658606 2.766559 4.694379 15 H 4.480897 5.923902 4.961579 3.504248 5.380364 16 H 4.087229 5.938718 5.570869 2.470827 4.778735 17 C 4.277578 4.673347 2.752606 4.638681 5.365826 18 H 4.849284 4.759161 2.451436 5.555107 5.919501 19 H 4.833745 5.350473 3.469185 4.958431 5.907101 11 12 13 14 15 11 S 0.000000 12 O 1.699816 0.000000 13 O 1.458804 2.580500 0.000000 14 C 2.717729 1.431322 3.638913 0.000000 15 H 3.090144 2.078740 3.649856 1.106891 0.000000 16 H 3.582602 1.992598 4.458605 1.108897 1.803645 17 C 1.844867 2.720670 2.643792 2.807825 2.865193 18 H 2.438968 3.693430 2.980117 3.905772 3.939071 19 H 2.465205 3.023690 2.802797 2.874596 2.496777 16 17 18 19 16 H 0.000000 17 C 3.902753 0.000000 18 H 4.993638 1.103551 0.000000 19 H 3.966460 1.107510 1.749977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069682 0.7139638 0.5866221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272225268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.762973523493E-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=2.72D-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 0.000507002 0.000124057 0.000601940 2 6 0.000355771 0.000012570 -0.000209870 3 6 0.000087613 -0.000155716 -0.000666573 4 6 0.000045480 -0.000119027 -0.000409354 5 6 0.000162457 0.000001313 0.000201496 6 6 0.000435189 0.000175597 0.000762248 7 1 0.000047236 0.000027555 0.000096241 8 1 0.000035878 0.000000765 -0.000033424 9 1 0.000005768 0.000001450 0.000027467 10 1 0.000030381 0.000020916 0.000119710 11 16 -0.001681455 0.000200328 0.000122400 12 8 -0.000012702 -0.000189150 -0.000618188 13 8 -0.000108842 0.000595508 0.001665453 14 6 -0.000013661 -0.000157788 -0.000448376 15 1 -0.000001290 -0.000014579 -0.000037132 16 1 -0.000001792 -0.000012386 -0.000036629 17 6 0.000060353 -0.000404569 -0.000917482 18 1 0.000018717 -0.000006851 -0.000135343 19 1 0.000027897 -0.000099993 -0.000084584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681455 RMS 0.000420539 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 = 0.012133804 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 = 8.60717 # 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 2.908677 -1.097369 -0.270054 2 6 0 1.652285 -1.560647 0.128419 3 6 0 0.627127 -0.645240 0.402403 4 6 0 0.874245 0.739841 0.293501 5 6 0 2.136301 1.194365 -0.100290 6 6 0 3.150413 0.275488 -0.387109 7 1 0 3.702292 -1.809502 -0.493718 8 1 0 1.469957 -2.629531 0.219846 9 1 0 2.328047 2.262545 -0.195320 10 1 0 4.129329 0.629979 -0.705591 11 16 0 -1.872223 -0.274393 -0.475792 12 8 0 -1.361005 1.339491 -0.334645 13 8 0 -3.213592 -0.407581 0.082587 14 6 0 -0.275132 1.679039 0.533694 15 1 0 -0.625279 1.657000 1.583535 16 1 0 -0.056452 2.728079 0.248401 17 6 0 -0.746295 -1.083943 0.740731 18 1 0 -0.890988 -2.176941 0.690159 19 1 0 -1.029851 -0.811766 1.776397 --------------------------------------------------------------------- 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 2.161277 1.089406 10 H 2.159494 3.410302 3.888349 3.406734 2.158028 11 S 4.855577 3.800221 2.674977 3.027139 4.285617 12 O 4.916568 4.207748 2.904318 2.398017 3.508152 13 O 6.171089 5.000842 3.861332 4.251055 5.587577 14 C 4.300127 3.791404 2.496714 1.503612 2.540049 15 H 4.848833 4.202131 2.874700 2.180353 3.267356 16 H 4.867735 4.618154 3.445327 2.195751 2.698524 17 C 3.792188 2.520984 1.480951 2.480393 3.769265 18 H 4.065088 2.676492 2.175680 3.432346 4.599455 19 H 4.447644 3.235817 2.158974 2.869154 4.191781 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 4.308033 4.984083 0.000000 10 H 1.088748 2.485622 4.307331 2.484002 0.000000 11 S 5.053425 5.782050 4.147379 4.914976 6.073659 12 O 4.635488 5.964766 4.906622 3.805331 5.548403 13 O 6.417768 7.080040 5.185704 6.157643 7.457630 14 C 3.814733 5.389377 4.659142 2.765589 4.694213 15 H 4.477484 5.921105 4.962258 3.500450 5.375981 16 H 4.086938 5.938732 5.570882 2.469706 4.778378 17 C 4.278365 4.673354 2.751716 4.639693 5.366665 18 H 4.848488 4.757604 2.449509 5.554754 5.918657 19 H 4.830889 5.342479 3.460659 4.961304 5.903901 11 12 13 14 15 11 S 0.000000 12 O 1.698791 0.000000 13 O 1.459039 2.580392 0.000000 14 C 2.717657 1.431232 3.632083 0.000000 15 H 3.086418 2.078826 3.635203 1.106913 0.000000 16 H 3.582781 1.992480 4.452796 1.108918 1.803707 17 C 1.844725 2.721642 2.641622 2.810503 2.870144 18 H 2.437612 3.692754 2.982326 3.907984 3.945608 19 H 2.463883 3.032172 2.793042 2.884098 2.509119 16 17 18 19 16 H 0.000000 17 C 3.905097 0.000000 18 H 4.995079 1.103693 0.000000 19 H 3.976529 1.107740 1.750114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153214 0.7119369 0.5848733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662427219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.765124371604E-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=9.57D-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 0.000443179 0.000120303 0.000529838 2 6 0.000315519 0.000015759 -0.000220062 3 6 0.000076331 -0.000137016 -0.000611446 4 6 0.000044453 -0.000104545 -0.000349430 5 6 0.000149158 0.000008678 0.000237002 6 6 0.000390620 0.000167532 0.000722738 7 1 0.000041383 0.000024820 0.000083385 8 1 0.000031889 0.000001477 -0.000035442 9 1 0.000005651 0.000001721 0.000032465 10 1 0.000025884 0.000019209 0.000112936 11 16 -0.001576527 0.000166167 0.000132429 12 8 0.000038469 -0.000208967 -0.000670498 13 8 -0.000045525 0.000571781 0.001601006 14 6 -0.000025241 -0.000146968 -0.000428076 15 1 -0.000006591 -0.000013610 -0.000036939 16 1 -0.000002505 -0.000011433 -0.000034287 17 6 0.000050772 -0.000376955 -0.000857153 18 1 0.000017645 -0.000003745 -0.000126983 19 1 0.000025434 -0.000094206 -0.000081481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601006 RMS 0.000397782 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 = 0.012827126 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 = 8.87641 # 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 2.915625 -1.095375 -0.262353 2 6 0 1.656571 -1.560714 0.125019 3 6 0 0.628020 -0.647160 0.393192 4 6 0 0.874464 0.738243 0.288539 5 6 0 2.138622 1.194885 -0.096357 6 6 0 3.156386 0.277962 -0.376060 7 1 0 3.712118 -1.806165 -0.479912 8 1 0 1.474971 -2.629996 0.213266 9 1 0 2.329433 2.263449 -0.188962 10 1 0 4.137346 0.634216 -0.686137 11 16 0 -1.880759 -0.273455 -0.475354 12 8 0 -1.360183 1.337052 -0.342748 13 8 0 -3.215050 -0.401042 0.101600 14 6 0 -0.275659 1.676841 0.527099 15 1 0 -0.626932 1.654537 1.576567 16 1 0 -0.056911 2.725977 0.242165 17 6 0 -0.745213 -1.089595 0.727572 18 1 0 -0.888054 -2.182483 0.667290 19 1 0 -1.026422 -0.827724 1.766774 --------------------------------------------------------------------- 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 S 4.870957 3.811848 2.681044 3.032873 4.295938 12 O 4.919928 4.209115 2.903731 2.398071 3.510350 13 O 6.180593 5.007801 3.861966 4.249358 5.589989 14 C 4.300315 3.791693 2.497108 1.503549 2.539632 15 H 4.846995 4.202287 2.876298 2.180092 3.264697 16 H 4.867570 4.617950 3.445286 2.195609 2.698000 17 C 3.792324 2.520632 1.480988 2.481350 3.770174 18 H 4.063743 2.675027 2.175046 3.432282 4.598971 19 H 4.441704 3.229719 2.157895 2.872420 4.192816 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 S 5.068210 5.799094 4.157933 4.923781 6.089818 12 O 4.639200 5.968824 4.907618 3.807247 5.552901 13 O 6.425294 7.092121 5.193939 6.158347 7.466593 14 C 3.814642 5.389598 4.659618 2.764662 4.693998 15 H 4.474507 5.918862 4.963246 3.496851 5.372079 16 H 4.086595 5.938627 5.570812 2.468692 4.777970 17 C 4.279100 4.673253 2.750738 4.640731 5.367446 18 H 4.847666 4.755972 2.447507 5.554431 5.917787 19 H 4.828060 5.334671 3.452324 4.964073 5.900724 11 12 13 14 15 11 S 0.000000 12 O 1.697738 0.000000 13 O 1.459276 2.580494 0.000000 14 C 2.717520 1.431183 3.624731 0.000000 15 H 3.082145 2.078996 3.619294 1.106921 0.000000 16 H 3.582994 1.992425 4.446555 1.108929 1.803757 17 C 1.844608 2.722570 2.639326 2.813155 2.874899 18 H 2.436286 3.691911 2.984702 3.910123 3.951923 19 H 2.462569 3.041008 2.782976 2.893663 2.521386 16 17 18 19 16 H 0.000000 17 C 3.907425 0.000000 18 H 4.996450 1.103830 0.000000 19 H 3.986625 1.107970 1.750253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233419 0.7100412 0.5832534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123740090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000178 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) = -0.767155524542E-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 0.000388133 0.000117207 0.000465983 2 6 0.000280846 0.000018163 -0.000228383 3 6 0.000066187 -0.000121238 -0.000562028 4 6 0.000041869 -0.000092517 -0.000298362 5 6 0.000135068 0.000014593 0.000264750 6 6 0.000350579 0.000159917 0.000685977 7 1 0.000036446 0.000022484 0.000072127 8 1 0.000028554 0.000002192 -0.000037088 9 1 0.000005193 0.000001764 0.000036410 10 1 0.000021820 0.000017643 0.000106783 11 16 -0.001474983 0.000131880 0.000143397 12 8 0.000077287 -0.000226523 -0.000705943 13 8 0.000010062 0.000558129 0.001532155 14 6 -0.000035830 -0.000137594 -0.000409807 15 1 -0.000010788 -0.000012600 -0.000036910 16 1 -0.000003215 -0.000010704 -0.000032405 17 6 0.000042710 -0.000352789 -0.000799508 18 1 0.000016678 -0.000001253 -0.000118928 19 1 0.000023384 -0.000088755 -0.000078220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532155 RMS 0.000376765 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 = 0.013528718 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 = 9.14567 # 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 2.922106 -1.093343 -0.255201 2 6 0 1.660564 -1.560720 0.121302 3 6 0 0.628837 -0.648990 0.384229 4 6 0 0.874654 0.736735 0.284072 5 6 0 2.140881 1.195488 -0.091812 6 6 0 3.162046 0.280489 -0.364970 7 1 0 3.721236 -1.802813 -0.467272 8 1 0 1.479619 -2.630405 0.206043 9 1 0 2.330863 2.264444 -0.181584 10 1 0 4.144962 0.638489 -0.666688 11 16 0 -1.889142 -0.272679 -0.474842 12 8 0 -1.358893 1.334293 -0.351668 13 8 0 -3.215996 -0.394270 0.120857 14 6 0 -0.276380 1.674673 0.520428 15 1 0 -0.629435 1.652147 1.569290 16 1 0 -0.057534 2.723901 0.235894 17 6 0 -0.744187 -1.095191 0.714599 18 1 0 -0.885140 -2.187879 0.644621 19 1 0 -1.023155 -0.843618 1.757187 --------------------------------------------------------------------- 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 2.805852 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 3.421943 3.894026 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 S 4.885677 3.822937 2.686974 3.038656 4.306194 12 O 4.922365 4.209741 2.902761 2.397910 3.512151 13 O 6.189218 5.014124 3.862251 4.247261 5.591841 14 C 4.300445 3.791942 2.497474 1.503487 2.539214 15 H 4.845609 4.202771 2.877994 2.179919 3.262276 16 H 4.867317 4.617680 3.445214 2.195478 2.697491 17 C 3.792391 2.520228 1.481025 2.482328 3.771091 18 H 4.062366 2.673537 2.174422 3.432235 4.598512 19 H 4.435894 3.223771 2.156843 2.875632 4.193790 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 4.983414 0.000000 10 H 1.088724 2.485813 4.307131 2.483950 0.000000 11 S 5.082575 5.815299 4.167856 4.932691 6.105525 12 O 4.642151 5.971809 4.907852 3.808991 5.556599 13 O 6.432010 7.103173 5.201572 6.158561 7.474658 14 C 3.814506 5.389749 4.660050 2.763760 4.693739 15 H 4.471928 5.917150 4.964554 3.493399 5.368609 16 H 4.086195 5.938407 5.570665 2.467758 4.777506 17 C 4.279793 4.673067 2.749695 4.641792 5.368182 18 H 4.846838 4.754291 2.445458 5.554141 5.916909 19 H 4.825254 5.327055 3.444202 4.966722 5.897562 11 12 13 14 15 11 S 0.000000 12 O 1.696671 0.000000 13 O 1.459514 2.580705 0.000000 14 C 2.717304 1.431168 3.616838 0.000000 15 H 3.077384 2.079236 3.602232 1.106918 0.000000 16 H 3.583214 1.992429 4.439831 1.108933 1.803794 17 C 1.844510 2.723450 2.636979 2.815793 2.879502 18 H 2.434997 3.690898 2.987349 3.912201 3.958055 19 H 2.461272 3.050129 2.772732 2.903280 2.533607 16 17 18 19 16 H 0.000000 17 C 3.909746 0.000000 18 H 4.997756 1.103962 0.000000 19 H 3.996742 1.108197 1.750397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310357 0.7082722 0.5817589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653644274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.769077469078E-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 0.000340737 0.000114397 0.000410076 2 6 0.000251056 0.000019967 -0.000234173 3 6 0.000057170 -0.000107885 -0.000517677 4 6 0.000038292 -0.000082492 -0.000255162 5 6 0.000120786 0.000019037 0.000285317 6 6 0.000314572 0.000152408 0.000651334 7 1 0.000032248 0.000020504 0.000062378 8 1 0.000025766 0.000002905 -0.000038263 9 1 0.000004504 0.000001608 0.000039364 10 1 0.000018152 0.000016173 0.000101090 11 16 -0.001378355 0.000100286 0.000154258 12 8 0.000105723 -0.000241078 -0.000726499 13 8 0.000058967 0.000549419 0.001460537 14 6 -0.000045026 -0.000129296 -0.000393036 15 1 -0.000013993 -0.000011570 -0.000036941 16 1 -0.000003866 -0.000010134 -0.000030884 17 6 0.000035820 -0.000331383 -0.000745417 18 1 0.000015784 0.000000803 -0.000111327 19 1 0.000021660 -0.000083668 -0.000074977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460537 RMS 0.000357190 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 = 0.014252323 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 = 9.41493 # 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 2.928162 -1.091275 -0.248560 2 6 0 1.664294 -1.560673 0.117295 3 6 0 0.629581 -0.650743 0.375499 4 6 0 0.874797 0.735301 0.280047 5 6 0 2.143052 1.196162 -0.086723 6 6 0 3.167403 0.283062 -0.353852 7 1 0 3.729716 -1.799445 -0.455709 8 1 0 1.483950 -2.630760 0.198236 9 1 0 2.332289 2.265517 -0.173297 10 1 0 4.152190 0.642792 -0.647253 11 16 0 -1.897355 -0.272064 -0.474250 12 8 0 -1.357216 1.331230 -0.361278 13 8 0 -3.216439 -0.387223 0.140270 14 6 0 -0.277287 1.672532 0.513680 15 1 0 -0.632681 1.649856 1.561735 16 1 0 -0.058317 2.721840 0.229547 17 6 0 -0.743213 -1.100742 0.701827 18 1 0 -0.882245 -2.193141 0.622178 19 1 0 -1.020021 -0.859448 1.747655 --------------------------------------------------------------------- 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 2.421238 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 3.889477 3.407307 2.158019 11 S 4.899761 3.833508 2.692745 3.044434 4.316336 12 O 4.923993 4.209710 2.901451 2.397564 3.513617 13 O 6.197016 5.019867 3.862207 4.244740 5.593101 14 C 4.300528 3.792159 2.497821 1.503424 2.538789 15 H 4.844643 4.203570 2.879794 2.179822 3.260053 16 H 4.866979 4.617348 3.445115 2.195356 2.696988 17 C 3.792403 2.519783 1.481065 2.483327 3.772017 18 H 4.060972 2.672036 2.173812 3.432204 4.598080 19 H 4.430211 3.217971 2.155819 2.878790 4.194700 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 2.158736 4.307722 4.983095 0.000000 10 H 1.088712 2.485899 4.307029 2.483930 0.000000 11 S 5.096512 5.830709 4.177189 4.941637 6.120775 12 O 4.644448 5.973854 4.907407 3.810601 5.559612 13 O 6.437925 7.113272 5.208692 6.158225 7.481832 14 C 3.814332 5.389843 4.660449 2.762871 4.693441 15 H 4.469703 5.915934 4.966179 3.490046 5.365519 16 H 4.085739 5.938079 5.570448 2.466883 4.776985 17 C 4.280455 4.672812 2.748602 4.642872 5.368883 18 H 4.846015 4.752580 2.443382 5.553885 5.916037 19 H 4.822466 5.319625 3.436294 4.969250 5.894410 11 12 13 14 15 11 S 0.000000 12 O 1.695602 0.000000 13 O 1.459754 2.580958 0.000000 14 C 2.716998 1.431183 3.608413 0.000000 15 H 3.072200 2.079531 3.584140 1.106905 0.000000 16 H 3.583413 1.992488 4.432604 1.108930 1.803821 17 C 1.844426 2.724276 2.634635 2.818428 2.883999 18 H 2.433751 3.689712 2.990325 3.914227 3.964048 19 H 2.459999 3.059472 2.762415 2.912949 2.545821 16 17 18 19 16 H 0.000000 17 C 3.912066 0.000000 18 H 4.999005 1.104087 0.000000 19 H 4.006887 1.108423 1.750548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384089 0.7066239 0.5803846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248246064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.770898401787E-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 0.000299903 0.000111551 0.000361638 2 6 0.000225522 0.000021309 -0.000237164 3 6 0.000049225 -0.000096516 -0.000477820 4 6 0.000034133 -0.000074153 -0.000218949 5 6 0.000106733 0.000022055 0.000299260 6 6 0.000282124 0.000144852 0.000618386 7 1 0.000028645 0.000018829 0.000054033 8 1 0.000023432 0.000003598 -0.000038938 9 1 0.000003672 0.000001286 0.000041411 10 1 0.000014844 0.000014773 0.000095759 11 16 -0.001286899 0.000072804 0.000164250 12 8 0.000125299 -0.000252138 -0.000733957 13 8 0.000101739 0.000542270 0.001387395 14 6 -0.000052621 -0.000121748 -0.000377386 15 1 -0.000016309 -0.000010526 -0.000036927 16 1 -0.000004423 -0.000009669 -0.000029645 17 6 0.000029847 -0.000312199 -0.000695223 18 1 0.000014943 0.000002571 -0.000104246 19 1 0.000020190 -0.000078949 -0.000071876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387395 RMS 0.000338735 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 = 0.015005394 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 = 9.68420 # 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 2.933835 -1.089175 -0.242378 2 6 0 1.667791 -1.560578 0.113033 3 6 0 0.630254 -0.652432 0.366984 4 6 0 0.874883 0.733927 0.276406 5 6 0 2.145118 1.196893 -0.081160 6 6 0 3.172470 0.285670 -0.342717 7 1 0 3.737634 -1.796062 -0.445111 8 1 0 1.488012 -2.631066 0.189911 9 1 0 2.333672 2.266648 -0.164215 10 1 0 4.159046 0.647116 -0.627839 11 16 0 -1.905390 -0.271600 -0.473578 12 8 0 -1.355233 1.327888 -0.371454 13 8 0 -3.216392 -0.379888 0.159770 14 6 0 -0.278362 1.670419 0.506852 15 1 0 -0.636562 1.647689 1.553930 16 1 0 -0.059249 2.719787 0.223087 17 6 0 -0.742287 -1.106261 0.689249 18 1 0 -0.879365 -2.198281 0.599952 19 1 0 -1.016999 -0.875225 1.738178 --------------------------------------------------------------------- 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 2.421396 1.397924 7 H 1.089441 2.156670 3.409281 3.888029 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 S 4.913246 3.843593 2.698346 3.050160 4.326324 12 O 4.924932 4.209114 2.899848 2.397067 3.514810 13 O 6.204039 5.025083 3.861852 4.241782 5.593754 14 C 4.300572 3.792354 2.498156 1.503362 2.538355 15 H 4.844056 4.204665 2.881704 2.179792 3.257987 16 H 4.866559 4.616958 3.444994 2.195241 2.696481 17 C 3.792372 2.519306 1.481109 2.484345 3.772951 18 H 4.059573 2.670536 2.173217 3.432188 4.597676 19 H 4.424643 3.212305 2.154821 2.881903 4.195551 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 4.307623 4.982785 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 S 5.110024 5.845384 4.185986 4.950561 6.135570 12 O 4.646196 5.975096 4.906372 3.812118 5.562055 13 O 6.443060 7.122492 5.215374 6.157299 7.488134 14 C 3.814124 5.389893 4.660826 2.761982 4.693108 15 H 4.467784 5.915164 4.968109 3.486750 5.362752 16 H 4.085226 5.937651 5.570165 2.466052 4.776405 17 C 4.281092 4.672503 2.747472 4.643968 5.369554 18 H 4.845205 4.750854 2.441294 5.553661 5.915179 19 H 4.819694 5.312365 3.428584 4.971667 5.891265 11 12 13 14 15 11 S 0.000000 12 O 1.694539 0.000000 13 O 1.459993 2.581203 0.000000 14 C 2.716597 1.431223 3.599478 0.000000 15 H 3.066656 2.079871 3.565147 1.106885 0.000000 16 H 3.583570 1.992596 4.424878 1.108921 1.803837 17 C 1.844353 2.725046 2.632331 2.821072 2.888441 18 H 2.432549 3.688353 2.993661 3.916212 3.969951 19 H 2.458753 3.068983 2.752101 2.922679 2.558081 16 17 18 19 16 H 0.000000 17 C 3.914395 0.000000 18 H 5.000201 1.104206 0.000000 19 H 4.017076 1.108646 1.750707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454681 0.7050888 0.5791232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902700446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.772624451062E-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 0.000264688 0.000108524 0.000320059 2 6 0.000203585 0.000022285 -0.000237328 3 6 0.000042271 -0.000086843 -0.000441932 4 6 0.000029736 -0.000067136 -0.000188927 5 6 0.000093114 0.000023758 0.000307229 6 6 0.000252854 0.000137109 0.000586782 7 1 0.000025520 0.000017405 0.000046964 8 1 0.000021475 0.000004256 -0.000039112 9 1 0.000002759 0.000000837 0.000042623 10 1 0.000011845 0.000013421 0.000090713 11 16 -0.001200690 0.000049969 0.000173103 12 8 0.000137261 -0.000259496 -0.000730032 13 8 0.000139093 0.000534563 0.001313392 14 6 -0.000058506 -0.000114705 -0.000362524 15 1 -0.000017839 -0.000009473 -0.000036790 16 1 -0.000004861 -0.000009269 -0.000028626 17 6 0.000024620 -0.000294798 -0.000648900 18 1 0.000014145 0.000004176 -0.000097688 19 1 0.000018933 -0.000074584 -0.000069007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313392 RMS 0.000321115 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 = 0.015815427 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 = 9.95348 # 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 2.939167 -1.087050 -0.236596 2 6 0 1.671087 -1.560440 0.108551 3 6 0 0.630860 -0.654070 0.358659 4 6 0 0.874901 0.732600 0.273089 5 6 0 2.147066 1.197664 -0.075192 6 6 0 3.177263 0.288303 -0.331568 7 1 0 3.745059 -1.792665 -0.435355 8 1 0 1.491853 -2.631325 0.181144 9 1 0 2.334980 2.267821 -0.154454 10 1 0 4.165549 0.651451 -0.608443 11 16 0 -1.913248 -0.271269 -0.472825 12 8 0 -1.353018 1.324292 -0.382080 13 8 0 -3.215865 -0.372270 0.179302 14 6 0 -0.279590 1.668335 0.499941 15 1 0 -0.640967 1.645668 1.545901 16 1 0 -0.060315 2.717736 0.216479 17 6 0 -0.741402 -1.111761 0.676848 18 1 0 -0.876502 -2.203311 0.577910 19 1 0 -1.014069 -0.890975 1.728747 --------------------------------------------------------------------- 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 2.432289 1.398567 0.000000 6 C 1.399037 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 S 4.926178 3.853234 2.703773 3.055800 4.336130 12 O 4.925301 4.208041 2.897997 2.396449 3.515793 13 O 6.210339 5.029817 3.861202 4.238384 5.593791 14 C 4.300585 3.792534 2.498488 1.503299 2.537907 15 H 4.843801 4.206031 2.883727 2.179816 3.256038 16 H 4.866063 4.616513 3.444854 2.195130 2.695964 17 C 3.792306 2.518805 1.481158 2.485382 3.773892 18 H 4.058176 2.669043 2.172638 3.432186 4.597297 19 H 4.419174 3.206755 2.153847 2.884986 4.196354 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409942 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 S 5.123122 5.859393 4.194311 4.959413 6.149924 12 O 4.647502 5.975672 4.904836 3.813579 5.564039 13 O 6.447437 7.130904 5.221680 6.155758 7.493585 14 C 3.813887 5.389907 4.661192 2.761086 4.692742 15 H 4.466119 5.914790 4.970327 3.483468 5.360248 16 H 4.084656 5.937127 5.569823 2.465249 4.775767 17 C 4.281708 4.672147 2.746311 4.645080 5.370201 18 H 4.844409 4.749122 2.439206 5.553467 5.914336 19 H 4.816935 5.305250 3.421043 4.973989 5.888121 11 12 13 14 15 11 S 0.000000 12 O 1.693490 0.000000 13 O 1.460234 2.581409 0.000000 14 C 2.716095 1.431284 3.590068 0.000000 15 H 3.060817 2.080242 3.545387 1.106860 0.000000 16 H 3.583664 1.992746 4.416675 1.108908 1.803843 17 C 1.844287 2.725758 2.630089 2.823739 2.892880 18 H 2.431392 3.686819 2.997369 3.918165 3.975817 19 H 2.457534 3.078617 2.741850 2.932489 2.570447 16 17 18 19 16 H 0.000000 17 C 3.916742 0.000000 18 H 5.001349 1.104319 0.000000 19 H 4.027331 1.108867 1.750878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522205 0.7036589 0.5779666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611625942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.774259970244E-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=4.65D-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 0.000234201 0.000105166 0.000284654 2 6 0.000184724 0.000022960 -0.000234810 3 6 0.000036204 -0.000078548 -0.000409485 4 6 0.000025349 -0.000061197 -0.000164319 5 6 0.000080109 0.000024283 0.000309853 6 6 0.000226390 0.000129181 0.000556243 7 1 0.000022779 0.000016178 0.000041031 8 1 0.000019824 0.000004864 -0.000038814 9 1 0.000001810 0.000000300 0.000043084 10 1 0.000009109 0.000012103 0.000085896 11 16 -0.001119476 0.000031774 0.000180729 12 8 0.000142737 -0.000263137 -0.000716374 13 8 0.000171536 0.000525006 0.001238937 14 6 -0.000062677 -0.000107981 -0.000348158 15 1 -0.000018687 -0.000008415 -0.000036466 16 1 -0.000005169 -0.000008907 -0.000027766 17 6 0.000020001 -0.000278801 -0.000606195 18 1 0.000013381 0.000005711 -0.000091622 19 1 0.000017855 -0.000070541 -0.000066419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238937 RMS 0.000304082 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 = 0.016708195 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 = 10.22277 # 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 2.944202 -1.084903 -0.231154 2 6 0 1.674210 -1.560266 0.103888 3 6 0 0.631404 -0.655668 0.350497 4 6 0 0.874844 0.731308 0.270037 5 6 0 2.148886 1.198462 -0.068887 6 6 0 3.181800 0.290950 -0.320408 7 1 0 3.752061 -1.789257 -0.426313 8 1 0 1.495514 -2.631540 0.172008 9 1 0 2.336188 2.269018 -0.144123 10 1 0 4.171720 0.655787 -0.589059 11 16 0 -1.920931 -0.271053 -0.471992 12 8 0 -1.350640 1.320476 -0.393047 13 8 0 -3.214871 -0.364382 0.198828 14 6 0 -0.280950 1.666280 0.492943 15 1 0 -0.645790 1.643812 1.537674 16 1 0 -0.061497 2.715683 0.209690 17 6 0 -0.740557 -1.117254 0.664592 18 1 0 -0.873653 -2.208240 0.556001 19 1 0 -1.011212 -0.906730 1.719342 --------------------------------------------------------------------- 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 2.804594 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 1.089422 2.156621 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 S 4.938610 3.862480 2.709028 3.061322 4.345732 12 O 4.925213 4.206583 2.895946 2.395742 3.516625 13 O 6.215965 5.034111 3.860271 4.234546 5.593215 14 C 4.300573 3.792706 2.498825 1.503237 2.537442 15 H 4.843829 4.207643 2.885866 2.179885 3.254165 16 H 4.865493 4.616017 3.444698 2.195022 2.695433 17 C 3.792209 2.518283 1.481214 2.486438 3.774840 18 H 4.056786 2.667561 2.172075 3.432194 4.596939 19 H 4.413782 3.201295 2.152895 2.888055 4.197120 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 S 5.135825 5.872808 4.202230 4.968151 6.163857 12 O 4.648464 5.975710 4.902888 3.815022 5.565671 13 O 6.451083 7.138573 5.227662 6.153590 7.498216 14 C 3.813622 5.389894 4.661554 2.760173 4.692345 15 H 4.464656 5.914754 4.972812 3.480160 5.357947 16 H 4.084031 5.936515 5.569426 2.464464 4.775071 17 C 4.282307 4.671753 2.745125 4.646205 5.370827 18 H 4.843629 4.747391 2.437126 5.553295 5.913510 19 H 4.814184 5.298251 3.413632 4.976239 5.884977 11 12 13 14 15 11 S 0.000000 12 O 1.692462 0.000000 13 O 1.460476 2.581554 0.000000 14 C 2.715492 1.431361 3.580221 0.000000 15 H 3.054742 2.080635 3.524986 1.106832 0.000000 16 H 3.583682 1.992934 4.408026 1.108891 1.803843 17 C 1.844225 2.726414 2.627924 2.826441 2.897368 18 H 2.430279 3.685111 3.001448 3.920099 3.981696 19 H 2.456342 3.088340 2.731706 2.942400 2.582983 16 17 18 19 16 H 0.000000 17 C 3.919116 0.000000 18 H 5.002454 1.104425 0.000000 19 H 4.037683 1.109086 1.751060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586737 0.7023258 0.5769063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369415411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.775807874316E-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 0.000207669 0.000101413 0.000254680 2 6 0.000168450 0.000023384 -0.000229831 3 6 0.000030929 -0.000071380 -0.000379976 4 6 0.000021174 -0.000056102 -0.000144363 5 6 0.000067813 0.000023798 0.000307773 6 6 0.000202402 0.000121073 0.000526513 7 1 0.000020350 0.000015099 0.000036093 8 1 0.000018425 0.000005411 -0.000038084 9 1 0.000000859 -0.000000290 0.000042877 10 1 0.000006595 0.000010810 0.000081259 11 16 -0.001042866 0.000017898 0.000187143 12 8 0.000142781 -0.000263196 -0.000694566 13 8 0.000199468 0.000512859 0.001164280 14 6 -0.000065196 -0.000101449 -0.000334016 15 1 -0.000018954 -0.000007360 -0.000035913 16 1 -0.000005346 -0.000008560 -0.000027012 17 6 0.000015874 -0.000263883 -0.000566729 18 1 0.000012645 0.000007251 -0.000085987 19 1 0.000016928 -0.000066774 -0.000064138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164280 RMS 0.000287442 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 = 0.017710943 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 = 10.49206 # 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 2.948977 -1.082741 -0.225987 2 6 0 1.677188 -1.560060 0.099078 3 6 0 0.631891 -0.657233 0.342468 4 6 0 0.874709 0.730039 0.267191 5 6 0 2.150573 1.199274 -0.062306 6 6 0 3.186099 0.293602 -0.309235 7 1 0 3.758703 -1.785841 -0.417857 8 1 0 1.499034 -2.631715 0.162573 9 1 0 2.337275 2.270223 -0.133325 10 1 0 4.177582 0.660111 -0.569677 11 16 0 -1.928450 -0.270930 -0.471080 12 8 0 -1.348164 1.316470 -0.404259 13 8 0 -3.213421 -0.356247 0.218320 14 6 0 -0.282424 1.664259 0.485851 15 1 0 -0.650932 1.642138 1.529269 16 1 0 -0.062775 2.713625 0.202690 17 6 0 -0.739746 -1.122752 0.652449 18 1 0 -0.870817 -2.213077 0.534164 19 1 0 -1.008410 -0.922527 1.709938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423446 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804293 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 1.089413 2.156596 3.410104 3.887977 3.409312 8 H 2.156996 1.088216 2.163995 3.420835 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 S 4.950596 3.871377 2.714118 3.066705 4.355115 12 O 4.924776 4.204822 2.893739 2.394976 3.517361 13 O 6.220961 5.037999 3.859071 4.230273 5.592032 14 C 4.300544 3.792875 2.499171 1.503175 2.536959 15 H 4.844093 4.209473 2.888120 2.179988 3.252333 16 H 4.864855 4.615473 3.444530 2.194915 2.694883 17 C 3.792088 2.517742 1.481277 2.487514 3.775794 18 H 4.055405 2.666094 2.171526 3.432210 4.596598 19 H 4.408445 3.195897 2.151962 2.891130 4.197864 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 S 5.148155 5.885703 4.209806 4.976740 6.177393 12 O 4.649175 5.975334 4.900612 3.816479 5.567049 13 O 6.454028 7.145556 5.233363 6.150791 7.502056 14 C 3.813334 5.389860 4.661919 2.759238 4.691919 15 H 4.463346 5.915000 4.975543 3.476793 5.355791 16 H 4.083352 5.935821 5.568978 2.463687 4.774317 17 C 4.282891 4.671326 2.743917 4.647341 5.371434 18 H 4.842863 4.745664 2.435062 5.553141 5.912698 19 H 4.811438 5.291332 3.406308 4.978442 5.881828 11 12 13 14 15 11 S 0.000000 12 O 1.691459 0.000000 13 O 1.460720 2.581622 0.000000 14 C 2.714787 1.431451 3.569980 0.000000 15 H 3.048488 2.081039 3.504067 1.106801 0.000000 16 H 3.583612 1.993151 4.398969 1.108871 1.803836 17 C 1.844163 2.727015 2.625846 2.829192 2.901951 18 H 2.429206 3.683232 3.005889 3.922024 3.987639 19 H 2.455176 3.098123 2.721703 2.952440 2.595754 16 17 18 19 16 H 0.000000 17 C 3.921526 0.000000 18 H 5.003518 1.104526 0.000000 19 H 4.048163 1.109303 1.751255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648345 0.7010814 0.5759337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170498030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.777269983461E-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=9.31D-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 0.000184409 0.000097229 0.000229391 2 6 0.000154329 0.000023595 -0.000222659 3 6 0.000026352 -0.000065119 -0.000352922 4 6 0.000017366 -0.000051653 -0.000128325 5 6 0.000056284 0.000022474 0.000301614 6 6 0.000180596 0.000112821 0.000497370 7 1 0.000018172 0.000014123 0.000032006 8 1 0.000017226 0.000005889 -0.000036972 9 1 -0.000000067 -0.000000905 0.000042090 10 1 0.000004268 0.000009536 0.000076758 11 16 -0.000970416 0.000007868 0.000192392 12 8 0.000138394 -0.000259909 -0.000666103 13 8 0.000223200 0.000497750 0.001089592 14 6 -0.000066182 -0.000095023 -0.000319865 15 1 -0.000018741 -0.000006322 -0.000035112 16 1 -0.000005398 -0.000008214 -0.000026309 17 6 0.000012145 -0.000249757 -0.000530058 18 1 0.000011934 0.000008851 -0.000080718 19 1 0.000016130 -0.000063236 -0.000062170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089592 RMS 0.000271054 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 = 0.018853695 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 = 10.76136 # 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 2.953529 -1.080570 -0.221036 2 6 0 1.680046 -1.559827 0.094155 3 6 0 0.632324 -0.658776 0.334545 4 6 0 0.874492 0.728786 0.264498 5 6 0 2.152122 1.200087 -0.055506 6 6 0 3.190177 0.296249 -0.298045 7 1 0 3.765042 -1.782419 -0.409861 8 1 0 1.502448 -2.631851 0.152906 9 1 0 2.338227 2.271422 -0.122157 10 1 0 4.183154 0.664415 -0.550283 11 16 0 -1.935814 -0.270878 -0.470091 12 8 0 -1.345646 1.312308 -0.415632 13 8 0 -3.211524 -0.347893 0.237757 14 6 0 -0.283993 1.662272 0.478660 15 1 0 -0.656301 1.640660 1.520707 16 1 0 -0.064131 2.711560 0.195456 17 6 0 -0.738965 -1.128266 0.640380 18 1 0 -0.867992 -2.217828 0.512331 19 1 0 -1.005650 -0.938407 1.700505 --------------------------------------------------------------------- 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 2.156836 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 S 4.962188 3.879975 2.719050 3.071932 4.364269 12 O 4.924088 4.202838 2.891418 2.394177 3.518049 13 O 6.225367 5.041514 3.857613 4.225574 5.590255 14 C 4.300501 3.793048 2.499533 1.503113 2.536455 15 H 4.844547 4.211494 2.890491 2.180116 3.250507 16 H 4.864153 4.614884 3.444351 2.194806 2.694310 17 C 3.791943 2.517185 1.481347 2.488608 3.776754 18 H 4.054036 2.664645 2.170990 3.432230 4.596267 19 H 4.403139 3.190530 2.151045 2.894232 4.198601 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 S 5.160137 5.898148 4.217103 4.985156 6.190555 12 O 4.649719 5.974655 4.898087 3.817977 5.568260 13 O 6.456298 7.151906 5.238816 6.147364 7.505134 14 C 3.813023 5.389810 4.662293 2.758275 4.691465 15 H 4.462140 5.915475 4.978496 3.473335 5.353725 16 H 4.082620 5.935050 5.568484 2.462909 4.773505 17 C 4.283462 4.670868 2.742687 4.648489 5.372024 18 H 4.842110 4.743946 2.433020 5.552997 5.911898 19 H 4.808694 5.284459 3.399025 4.980623 5.878670 11 12 13 14 15 11 S 0.000000 12 O 1.690486 0.000000 13 O 1.460964 2.581605 0.000000 14 C 2.713984 1.431552 3.559387 0.000000 15 H 3.042106 2.081447 3.482739 1.106771 0.000000 16 H 3.583446 1.993393 4.389547 1.108850 1.803824 17 C 1.844101 2.727567 2.623859 2.832005 2.906675 18 H 2.428170 3.681185 3.010679 3.923947 3.993691 19 H 2.454035 3.107949 2.711867 2.962637 2.608823 16 17 18 19 16 H 0.000000 17 C 3.923980 0.000000 18 H 5.004544 1.104622 0.000000 19 H 4.058803 1.109519 1.751464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707086 0.6999182 0.5750405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009519733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.778647341493E-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 0.000163844 0.000092616 0.000208046 2 6 0.000141971 0.000023629 -0.000213574 3 6 0.000022386 -0.000059581 -0.000327875 4 6 0.000014038 -0.000047682 -0.000115510 5 6 0.000045555 0.000020489 0.000291986 6 6 0.000160704 0.000104466 0.000468622 7 1 0.000016192 0.000013216 0.000028637 8 1 0.000016186 0.000006296 -0.000035529 9 1 -0.000000952 -0.000001520 0.000040801 10 1 0.000002102 0.000008281 0.000072354 11 16 -0.000901690 0.000001137 0.000196546 12 8 0.000130523 -0.000253585 -0.000632368 13 8 0.000243003 0.000479571 0.001015006 14 6 -0.000065797 -0.000088650 -0.000305502 15 1 -0.000018136 -0.000005313 -0.000034062 16 1 -0.000005337 -0.000007864 -0.000025609 17 6 0.000008725 -0.000236182 -0.000495725 18 1 0.000011242 0.000010551 -0.000075739 19 1 0.000015440 -0.000059875 -0.000060504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015006 RMS 0.000254824 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 = 0.020170974 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 = 11.03066 # 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 2.957890 -1.078394 -0.216243 2 6 0 1.682805 -1.559572 0.089150 3 6 0 0.632708 -0.660301 0.326699 4 6 0 0.874192 0.727539 0.261908 5 6 0 2.153533 1.200891 -0.048539 6 6 0 3.194050 0.298881 -0.286832 7 1 0 3.771128 -1.778997 -0.402209 8 1 0 1.505785 -2.631951 0.143067 9 1 0 2.339032 2.272602 -0.110705 10 1 0 4.188455 0.668687 -0.530865 11 16 0 -1.943035 -0.270879 -0.469025 12 8 0 -1.343135 1.308021 -0.427092 13 8 0 -3.209190 -0.339348 0.257127 14 6 0 -0.285638 1.660322 0.471367 15 1 0 -0.661816 1.639389 1.512006 16 1 0 -0.065543 2.709486 0.187967 17 6 0 -0.738213 -1.133804 0.628346 18 1 0 -0.865178 -2.222496 0.490431 19 1 0 -1.002916 -0.954410 1.691011 --------------------------------------------------------------------- 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 2.431990 1.410181 0.000000 5 C 2.422861 2.803694 2.432642 1.398983 0.000000 6 C 1.399158 2.424680 2.803021 2.422108 1.397527 7 H 1.089396 2.156542 3.410641 3.887932 3.409022 8 H 2.156676 1.088228 2.164114 3.420411 3.891911 9 H 3.409296 3.893087 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891653 3.408268 2.157959 11 S 4.973435 3.888317 2.723835 3.076990 4.373189 12 O 4.923237 4.200703 2.889022 2.393370 3.518731 13 O 6.229218 5.044678 3.855909 4.220460 5.587895 14 C 4.300448 3.793228 2.499916 1.503051 2.535929 15 H 4.845149 4.213682 2.892977 2.180260 3.248657 16 H 4.863391 4.614254 3.444164 2.194694 2.693713 17 C 3.791778 2.516612 1.481425 2.489723 3.777720 18 H 4.052679 2.663215 2.170466 3.432250 4.595942 19 H 4.397838 3.185165 2.150143 2.897382 4.199349 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 S 5.171795 5.910207 4.224178 4.993374 6.203369 12 O 4.650171 5.973775 4.895387 3.819539 5.569381 13 O 6.457919 7.157664 5.244047 6.143318 7.507478 14 C 3.812692 5.389750 4.662681 2.757279 4.690983 15 H 4.460996 5.916128 4.981650 3.469761 5.351702 16 H 4.081838 5.934209 5.567948 2.462124 4.772639 17 C 4.284020 4.670382 2.741435 4.649648 5.372597 18 H 4.841365 4.742239 2.431004 5.552858 5.911108 19 H 4.805947 5.277596 3.391734 4.982811 5.875501 11 12 13 14 15 11 S 0.000000 12 O 1.689545 0.000000 13 O 1.461210 2.581500 0.000000 14 C 2.713087 1.431658 3.548484 0.000000 15 H 3.035643 2.081851 3.461103 1.106742 0.000000 16 H 3.583182 1.993651 4.379805 1.108829 1.803810 17 C 1.844034 2.728075 2.621964 2.834891 2.911579 18 H 2.427168 3.678973 3.015804 3.925877 3.999891 19 H 2.452916 3.117804 2.702216 2.973020 2.622248 16 17 18 19 16 H 0.000000 17 C 3.926487 0.000000 18 H 5.005532 1.104713 0.000000 19 H 4.069637 1.109733 1.751687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763004 0.6988293 0.5742190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881481675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.779940490564E-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 0.000145445 0.000087577 0.000189964 2 6 0.000131073 0.000023506 -0.000202868 3 6 0.000018944 -0.000054587 -0.000304428 4 6 0.000011232 -0.000044063 -0.000105258 5 6 0.000035673 0.000018003 0.000279452 6 6 0.000142488 0.000096083 0.000440104 7 1 0.000014373 0.000012354 0.000025850 8 1 0.000015267 0.000006630 -0.000033807 9 1 -0.000001777 -0.000002115 0.000039102 10 1 0.000000072 0.000007043 0.000068014 11 16 -0.000836247 -0.000002857 0.000199636 12 8 0.000120040 -0.000244579 -0.000594628 13 8 0.000259059 0.000458399 0.000940666 14 6 -0.000064211 -0.000082309 -0.000290770 15 1 -0.000017227 -0.000004347 -0.000032775 16 1 -0.000005177 -0.000007506 -0.000024873 17 6 0.000005565 -0.000222967 -0.000463274 18 1 0.000010568 0.000012379 -0.000070978 19 1 0.000014840 -0.000056644 -0.000059128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940666 RMS 0.000238701 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 = 0.021699433 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 = 11.29997 # 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 2.962087 -1.076221 -0.211554 2 6 0 1.685485 -1.559299 0.084093 3 6 0 0.633047 -0.661814 0.318906 4 6 0 0.873808 0.726293 0.259377 5 6 0 2.154804 1.201676 -0.041452 6 6 0 3.197733 0.301491 -0.275593 7 1 0 3.777003 -1.775578 -0.394794 8 1 0 1.509071 -2.632019 0.133115 9 1 0 2.339682 2.273751 -0.099047 10 1 0 4.193502 0.672919 -0.511411 11 16 0 -1.950125 -0.270913 -0.467883 12 8 0 -1.340677 1.303639 -0.438579 13 8 0 -3.206428 -0.330645 0.276422 14 6 0 -0.287345 1.658414 0.463966 15 1 0 -0.667406 1.638333 1.503183 16 1 0 -0.066994 2.707404 0.180209 17 6 0 -0.737484 -1.139375 0.616309 18 1 0 -0.862373 -2.227083 0.468395 19 1 0 -1.000199 -0.970577 1.681424 --------------------------------------------------------------------- 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 2.803391 2.422246 1.397446 7 H 1.089388 2.156515 3.410909 3.887910 3.408874 8 H 2.156516 1.088234 2.164173 3.420200 3.891615 9 H 3.409157 3.892786 3.421232 2.161453 1.089422 10 H 2.160044 3.409923 3.892015 3.408421 2.157947 11 S 4.984381 3.896444 2.728483 3.081870 4.381872 12 O 4.922301 4.198482 2.886585 2.392574 3.519445 13 O 6.232542 5.047513 3.853965 4.214941 5.584967 14 C 4.300391 3.793420 2.500324 1.502991 2.535379 15 H 4.845859 4.216013 2.895577 2.180415 3.246758 16 H 4.862574 4.613586 3.443970 2.194579 2.693090 17 C 3.791593 2.516023 1.481509 2.490860 3.778691 18 H 4.051334 2.661804 2.169952 3.432265 4.595617 19 H 4.392521 3.179773 2.149251 2.900601 4.200123 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 S 5.183151 5.921938 4.231083 5.001379 6.215856 12 O 4.650594 5.972783 4.892576 3.821183 5.570480 13 O 6.458915 7.162868 5.249075 6.138663 7.509114 14 C 3.812342 5.389684 4.663088 2.756246 4.690475 15 H 4.459876 5.916915 4.984982 3.466046 5.349677 16 H 4.081007 5.933302 5.567373 2.461326 4.771718 17 C 4.284567 4.669869 2.740159 4.650819 5.373155 18 H 4.840626 4.740545 2.429019 5.552716 5.910322 19 H 4.803197 5.270709 3.384389 4.985032 5.872320 11 12 13 14 15 11 S 0.000000 12 O 1.688638 0.000000 13 O 1.461457 2.581305 0.000000 14 C 2.712099 1.431768 3.537312 0.000000 15 H 3.029139 2.082246 3.439250 1.106716 0.000000 16 H 3.582817 1.993921 4.369788 1.108807 1.803793 17 C 1.843962 2.728543 2.620162 2.837861 2.916696 18 H 2.426195 3.676598 3.021245 3.927819 4.006275 19 H 2.451817 3.127682 2.692765 2.983615 2.636083 16 17 18 19 16 H 0.000000 17 C 3.929053 0.000000 18 H 5.006480 1.104801 0.000000 19 H 4.080694 1.109946 1.751926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816120 0.6978083 0.5734622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781811105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.781149693526E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-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 0.000128818 0.000082164 0.000174477 2 6 0.000121312 0.000023256 -0.000190834 3 6 0.000015956 -0.000050027 -0.000282225 4 6 0.000009009 -0.000040674 -0.000096993 5 6 0.000026614 0.000015168 0.000264579 6 6 0.000125752 0.000087716 0.000411686 7 1 0.000012678 0.000011514 0.000023542 8 1 0.000014442 0.000006893 -0.000031848 9 1 -0.000002532 -0.000002677 0.000037059 10 1 -0.000001832 0.000005829 0.000063717 11 16 -0.000773688 -0.000004645 0.000201657 12 8 0.000107750 -0.000233282 -0.000553998 13 8 0.000271526 0.000434441 0.000866732 14 6 -0.000061619 -0.000075995 -0.000275553 15 1 -0.000016092 -0.000003433 -0.000031276 16 1 -0.000004934 -0.000007139 -0.000024069 17 6 0.000002620 -0.000209964 -0.000432264 18 1 0.000009910 0.000014353 -0.000066368 19 1 0.000014310 -0.000053497 -0.000058019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866732 RMS 0.000222662 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 = 0.023485323 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.56927 # 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 2.966143 -1.074054 -0.206922 2 6 0 1.688102 -1.559012 0.079011 3 6 0 0.633345 -0.663320 0.311144 4 6 0 0.873341 0.725044 0.256868 5 6 0 2.155937 1.202435 -0.034286 6 6 0 3.201237 0.304070 -0.264324 7 1 0 3.782704 -1.772167 -0.387519 8 1 0 1.512327 -2.632057 0.123102 9 1 0 2.340171 2.274861 -0.087255 10 1 0 4.198310 0.677103 -0.491911 11 16 0 -1.957093 -0.270963 -0.466665 12 8 0 -1.338306 1.299192 -0.450039 13 8 0 -3.203243 -0.321816 0.295637 14 6 0 -0.289097 1.656549 0.456457 15 1 0 -0.673010 1.637500 1.494252 16 1 0 -0.068465 2.705316 0.172170 17 6 0 -0.736778 -1.144985 0.604233 18 1 0 -0.859576 -2.231586 0.446155 19 1 0 -0.997489 -0.986945 1.671709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 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 3.892378 3.408575 2.157935 11 S 4.995066 3.904392 2.733003 3.086566 4.390315 12 O 4.921350 4.196232 2.884140 2.391808 3.520219 13 O 6.235363 5.050033 3.851789 4.209033 5.581487 14 C 4.300332 3.793628 2.500761 1.502930 2.534805 15 H 4.846644 4.218465 2.898289 2.180573 3.244788 16 H 4.861707 4.612884 3.443771 2.194459 2.692441 17 C 3.791388 2.515416 1.481600 2.492018 3.779667 18 H 4.050002 2.660416 2.169447 3.432272 4.595285 19 H 4.387165 3.174326 2.148369 2.903909 4.200940 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480877 0.000000 9 H 2.157963 4.306912 4.980704 0.000000 10 H 1.088625 2.486473 4.306191 2.483799 0.000000 11 S 5.194225 5.933393 4.237862 5.009156 6.228038 12 O 4.651044 5.971758 4.889716 3.822922 5.571612 13 O 6.459308 7.167543 5.253912 6.133414 7.510064 14 C 3.811975 5.389615 4.663518 2.755173 4.689940 15 H 4.458746 5.917793 4.988474 3.462174 5.347613 16 H 4.080130 5.932336 5.566764 2.460512 4.770747 17 C 4.285104 4.669330 2.738858 4.652001 5.373698 18 H 4.839890 4.738864 2.427069 5.552564 5.909539 19 H 4.800442 5.263766 3.376945 4.987314 5.869126 11 12 13 14 15 11 S 0.000000 12 O 1.687767 0.000000 13 O 1.461704 2.581025 0.000000 14 C 2.711027 1.431880 3.525910 0.000000 15 H 3.022630 2.082628 3.417261 1.106694 0.000000 16 H 3.582354 1.994198 4.359541 1.108787 1.803775 17 C 1.843884 2.728979 2.618452 2.840924 2.922058 18 H 2.425248 3.674063 3.026988 3.929777 4.012871 19 H 2.450737 3.137578 2.683527 2.994448 2.650375 16 17 18 19 16 H 0.000000 17 C 3.931683 0.000000 18 H 5.007387 1.104885 0.000000 19 H 4.092003 1.110158 1.752179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866438 0.6968501 0.5727640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706396176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.782275106108E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-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 0.000113613 0.000076421 0.000161007 2 6 0.000112458 0.000022899 -0.000177743 3 6 0.000013353 -0.000045795 -0.000260963 4 6 0.000007372 -0.000037430 -0.000090178 5 6 0.000018397 0.000012120 0.000247860 6 6 0.000110325 0.000079438 0.000383294 7 1 0.000011078 0.000010690 0.000021602 8 1 0.000013679 0.000007085 -0.000029712 9 1 -0.000003208 -0.000003195 0.000034748 10 1 -0.000003622 0.000004642 0.000059437 11 16 -0.000713699 -0.000004753 0.000202682 12 8 0.000094356 -0.000220102 -0.000511474 13 8 0.000280591 0.000408015 0.000793329 14 6 -0.000058210 -0.000069724 -0.000259789 15 1 -0.000014796 -0.000002583 -0.000029595 16 1 -0.000004628 -0.000006766 -0.000023172 17 6 -0.000000159 -0.000197051 -0.000402334 18 1 0.000009265 0.000016483 -0.000061845 19 1 0.000013837 -0.000050394 -0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793329 RMS 0.000206715 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 = 0.025593008 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83858 # 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 2.970077 -1.071901 -0.202302 2 6 0 1.690669 -1.558714 0.073929 3 6 0 0.633606 -0.664820 0.303394 4 6 0 0.872793 0.723787 0.254346 5 6 0 2.156932 1.203161 -0.027078 6 6 0 3.204573 0.306613 -0.253021 7 1 0 3.788258 -1.768772 -0.380296 8 1 0 1.515570 -2.632068 0.113075 9 1 0 2.340495 2.275923 -0.075391 10 1 0 4.202889 0.681228 -0.472360 11 16 0 -1.963951 -0.271013 -0.465370 12 8 0 -1.336054 1.294706 -0.461431 13 8 0 -3.199642 -0.312894 0.314770 14 6 0 -0.290881 1.654732 0.448838 15 1 0 -0.678575 1.636894 1.485229 16 1 0 -0.069941 2.703222 0.163846 17 6 0 -0.736091 -1.150638 0.592083 18 1 0 -0.856785 -2.236001 0.423650 19 1 0 -0.994779 -1.003550 1.661834 --------------------------------------------------------------------- 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 1.089426 10 H 2.160143 3.409842 3.892739 3.408731 2.157923 11 S 5.005523 3.912194 2.737405 3.091073 4.398518 12 O 4.920442 4.194004 2.881712 2.391086 3.521078 13 O 6.237699 5.052248 3.849386 4.202748 5.577469 14 C 4.300274 3.793854 2.501230 1.502871 2.534205 15 H 4.847473 4.221018 2.901110 2.180730 3.242729 16 H 4.860795 4.612150 3.443568 2.194333 2.691764 17 C 3.791165 2.514791 1.481699 2.493200 3.780649 18 H 4.048681 2.659050 2.168948 3.432266 4.594941 19 H 4.381753 3.168798 2.147495 2.907326 4.201818 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 4.306802 4.980402 0.000000 10 H 1.088614 2.486543 4.306083 2.483777 0.000000 11 S 5.205035 5.944614 4.244555 5.016694 6.239930 12 O 4.651565 5.970767 4.886857 3.824765 5.572824 13 O 6.459114 7.171712 5.258562 6.127586 7.510347 14 C 3.811592 5.389547 4.663974 2.754057 4.689380 15 H 4.457578 5.918728 4.992105 3.458132 5.345479 16 H 4.079210 5.931317 5.566125 2.459679 4.769727 17 C 4.285629 4.668763 2.737529 4.653195 5.374225 18 H 4.839153 4.737200 2.425159 5.552396 5.908753 19 H 4.797682 5.256739 3.369358 4.989684 5.865920 11 12 13 14 15 11 S 0.000000 12 O 1.686934 0.000000 13 O 1.461953 2.580664 0.000000 14 C 2.709877 1.431991 3.514316 0.000000 15 H 3.016146 2.082993 3.395206 1.106676 0.000000 16 H 3.581795 1.994475 4.349110 1.108768 1.803758 17 C 1.843797 2.729387 2.616830 2.844087 2.927687 18 H 2.424325 3.671370 3.033014 3.931753 4.019704 19 H 2.449674 3.147492 2.674511 3.005544 2.665167 16 17 18 19 16 H 0.000000 17 C 3.934384 0.000000 18 H 5.008247 1.104966 0.000000 19 H 4.103590 1.110370 1.752449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913943 0.6959502 0.5721191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651615609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783316904432E-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=9.24D-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 0.000099575 0.000070432 0.000149036 2 6 0.000104268 0.000022466 -0.000163866 3 6 0.000011075 -0.000041843 -0.000240375 4 6 0.000006311 -0.000034254 -0.000084381 5 6 0.000011011 0.000008977 0.000229793 6 6 0.000096074 0.000071294 0.000354870 7 1 0.000009549 0.000009874 0.000019938 8 1 0.000012959 0.000007213 -0.000027440 9 1 -0.000003800 -0.000003659 0.000032231 10 1 -0.000005307 0.000003489 0.000055156 11 16 -0.000655960 -0.000003674 0.000202707 12 8 0.000080476 -0.000205435 -0.000467897 13 8 0.000286360 0.000379506 0.000720634 14 6 -0.000054171 -0.000063525 -0.000243454 15 1 -0.000013396 -0.000001806 -0.000027767 16 1 -0.000004274 -0.000006389 -0.000022168 17 6 -0.000002793 -0.000184133 -0.000373155 18 1 0.000008631 0.000018774 -0.000057350 19 1 0.000013412 -0.000047306 -0.000056513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720634 RMS 0.000190881 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 = 0.028102946 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10789 # 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 2.973904 -1.069767 -0.197658 2 6 0 1.693197 -1.558409 0.068871 3 6 0 0.633833 -0.666317 0.295642 4 6 0 0.872166 0.722521 0.251783 5 6 0 2.157791 1.203849 -0.019861 6 6 0 3.207750 0.309112 -0.241684 7 1 0 3.793690 -1.765398 -0.373051 8 1 0 1.518813 -2.632055 0.103080 9 1 0 2.340652 2.276933 -0.063511 10 1 0 4.207248 0.685289 -0.452756 11 16 0 -1.970705 -0.271050 -0.464000 12 8 0 -1.333947 1.290207 -0.472719 13 8 0 -3.195629 -0.303911 0.333818 14 6 0 -0.292685 1.652966 0.441110 15 1 0 -0.684056 1.636520 1.476127 16 1 0 -0.071406 2.701125 0.155234 17 6 0 -0.735423 -1.156336 0.579828 18 1 0 -0.854001 -2.240319 0.400819 19 1 0 -0.992064 -1.020424 1.651767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425294 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 3.890702 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 S 5.015780 3.919876 2.741699 3.095391 4.406480 12 O 4.919626 4.191841 2.879326 2.390420 3.522041 13 O 6.239563 5.054165 3.846762 4.196100 5.572929 14 C 4.300221 3.794103 2.501733 1.502814 2.533580 15 H 4.848321 4.223656 2.904037 2.180880 3.240567 16 H 4.859843 4.611389 3.443362 2.194202 2.691062 17 C 3.790921 2.514147 1.481804 2.494406 3.781638 18 H 4.047373 2.657708 2.168455 3.432242 4.594579 19 H 4.376266 3.163165 2.146627 2.910870 4.202774 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 S 5.215593 5.955636 4.251196 5.023983 6.251545 12 O 4.652197 5.969867 4.884048 3.826716 5.574152 13 O 6.458348 7.175388 5.263028 6.121196 7.509981 14 C 3.811193 5.389483 4.664460 2.752896 4.688794 15 H 4.456348 5.919689 4.995860 3.453907 5.343247 16 H 4.078251 5.930251 5.565458 2.458823 4.768661 17 C 4.286144 4.668168 2.736167 4.654402 5.374738 18 H 4.838412 4.735553 2.423294 5.552205 5.907962 19 H 4.794920 5.249601 3.361590 4.992167 5.862706 11 12 13 14 15 11 S 0.000000 12 O 1.686137 0.000000 13 O 1.462201 2.580228 0.000000 14 C 2.708655 1.432098 3.502566 0.000000 15 H 3.009714 2.083337 3.373150 1.106663 0.000000 16 H 3.581146 1.994750 4.338537 1.108750 1.803742 17 C 1.843701 2.729773 2.615295 2.847356 2.933604 18 H 2.423420 3.668519 3.039307 3.933747 4.026791 19 H 2.448626 3.157426 2.665723 3.016924 2.680497 16 17 18 19 16 H 0.000000 17 C 3.937157 0.000000 18 H 5.009056 1.105045 0.000000 19 H 4.115476 1.110580 1.752734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958602 0.6951047 0.5715227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614324064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.784275374605E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-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 0.000086458 0.000064235 0.000138100 2 6 0.000096623 0.000021962 -0.000149474 3 6 0.000009084 -0.000038069 -0.000220293 4 6 0.000005787 -0.000031123 -0.000079207 5 6 0.000004471 0.000005825 0.000210786 6 6 0.000082871 0.000063393 0.000326413 7 1 0.000008077 0.000009061 0.000018473 8 1 0.000012264 0.000007278 -0.000025071 9 1 -0.000004301 -0.000004064 0.000029563 10 1 -0.000006879 0.000002376 0.000050882 11 16 -0.000600287 -0.000001785 0.000201824 12 8 0.000066611 -0.000189719 -0.000424022 13 8 0.000289014 0.000349336 0.000648765 14 6 -0.000049644 -0.000057418 -0.000226533 15 1 -0.000011949 -0.000001109 -0.000025822 16 1 -0.000003892 -0.000006012 -0.000021049 17 6 -0.000005346 -0.000171203 -0.000344432 18 1 0.000008016 0.000021225 -0.000052838 19 1 0.000013023 -0.000044189 -0.000056065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648765 RMS 0.000175202 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 = 0.031119508 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37719 # 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 2.977635 -1.067656 -0.192955 2 6 0 1.695694 -1.558099 0.063858 3 6 0 0.634027 -0.667810 0.287873 4 6 0 0.871461 0.721245 0.249158 5 6 0 2.158516 1.204494 -0.012662 6 6 0 3.210772 0.311562 -0.230314 7 1 0 3.799016 -1.762052 -0.365719 8 1 0 1.522066 -2.632020 0.093158 9 1 0 2.340641 2.277885 -0.051665 10 1 0 4.211394 0.689278 -0.433099 11 16 0 -1.977364 -0.271061 -0.462553 12 8 0 -1.332006 1.285716 -0.483875 13 8 0 -3.191210 -0.294899 0.352781 14 6 0 -0.294499 1.651255 0.433274 15 1 0 -0.689418 1.636380 1.466959 16 1 0 -0.072847 2.699028 0.146334 17 6 0 -0.734771 -1.162082 0.567442 18 1 0 -0.851222 -2.244532 0.377611 19 1 0 -0.989340 -1.037595 1.641477 --------------------------------------------------------------------- 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 2.802138 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 3.890386 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 S 5.025860 3.927458 2.745891 3.099517 4.414200 12 O 4.918943 4.189780 2.877003 2.389818 3.523120 13 O 6.240964 5.055787 3.843919 4.189103 5.567880 14 C 4.300175 3.794375 2.502272 1.502757 2.532930 15 H 4.849166 4.226363 2.907068 2.181022 3.238291 16 H 4.858855 4.610604 3.443154 2.194065 2.690333 17 C 3.790657 2.513481 1.481915 2.495637 3.782633 18 H 4.046076 2.656391 2.167965 3.432196 4.594194 19 H 4.370691 3.157406 2.145765 2.914558 4.203824 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 S 5.225911 5.966489 4.257810 5.031016 6.262894 12 O 4.652967 5.969107 4.881326 3.828777 5.575625 13 O 6.457025 7.178581 5.267305 6.114259 7.508978 14 C 3.810781 5.389426 4.664978 2.751689 4.688184 15 H 4.455038 5.920649 4.999722 3.449493 5.340897 16 H 4.077256 5.929145 5.564768 2.457944 4.767553 17 C 4.286648 4.667545 2.734771 4.655623 5.375236 18 H 4.837664 4.733924 2.421478 5.551984 5.907163 19 H 4.792158 5.242330 3.353601 4.994789 5.859487 11 12 13 14 15 11 S 0.000000 12 O 1.685378 0.000000 13 O 1.462450 2.579724 0.000000 14 C 2.707368 1.432202 3.490692 0.000000 15 H 3.003357 2.083660 3.351148 1.106656 0.000000 16 H 3.580413 1.995017 4.327864 1.108735 1.803727 17 C 1.843596 2.730141 2.613843 2.850737 2.939826 18 H 2.422532 3.665510 3.045854 3.935759 4.034147 19 H 2.447592 3.167383 2.657172 3.028609 2.696397 16 17 18 19 16 H 0.000000 17 C 3.940006 0.000000 18 H 5.009805 1.105122 0.000000 19 H 4.127683 1.110790 1.753035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000371 0.6943109 0.5709712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591832952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785150973436E-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 0.000074111 0.000057924 0.000127814 2 6 0.000089365 0.000021411 -0.000134786 3 6 0.000007335 -0.000034474 -0.000200542 4 6 0.000005755 -0.000027989 -0.000074328 5 6 -0.000001240 0.000002754 0.000191205 6 6 0.000070648 0.000055758 0.000297951 7 1 0.000006642 0.000008260 0.000017127 8 1 0.000011582 0.000007293 -0.000022650 9 1 -0.000004711 -0.000004409 0.000026818 10 1 -0.000008348 0.000001312 0.000046608 11 16 -0.000546524 0.000000463 0.000199991 12 8 0.000053201 -0.000173267 -0.000380416 13 8 0.000288679 0.000317964 0.000577925 14 6 -0.000044801 -0.000051450 -0.000209107 15 1 -0.000010489 -0.000000501 -0.000023800 16 1 -0.000003496 -0.000005643 -0.000019809 17 6 -0.000007788 -0.000158220 -0.000315943 18 1 0.000007413 0.000023837 -0.000048257 19 1 0.000012666 -0.000041023 -0.000055801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577925 RMS 0.000159723 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 = 0.034786415 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64650 # 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 2.981279 -1.065576 -0.188168 2 6 0 1.698166 -1.557787 0.058911 3 6 0 0.634192 -0.669301 0.280081 4 6 0 0.870682 0.719957 0.246452 5 6 0 2.159109 1.205094 -0.005507 6 6 0 3.213646 0.313959 -0.218912 7 1 0 3.804247 -1.758742 -0.358244 8 1 0 1.525334 -2.631966 0.083347 9 1 0 2.340463 2.278777 -0.039897 10 1 0 4.215331 0.693188 -0.413394 11 16 0 -1.983932 -0.271037 -0.461030 12 8 0 -1.330245 1.281256 -0.494876 13 8 0 -3.186387 -0.285888 0.371656 14 6 0 -0.296313 1.649602 0.425333 15 1 0 -0.694630 1.636478 1.457736 16 1 0 -0.074253 2.696934 0.137148 17 6 0 -0.734136 -1.167874 0.554898 18 1 0 -0.848449 -2.248628 0.353978 19 1 0 -0.986607 -1.055089 1.630935 --------------------------------------------------------------------- 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 2.805241 2.422989 1.397037 7 H 1.089349 2.156381 3.412271 3.887854 3.408112 8 H 2.155707 1.088268 2.164461 3.419146 3.890063 9 H 3.408419 3.891212 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893821 3.409222 2.157886 11 S 5.035778 3.934959 2.749988 3.103453 4.421680 12 O 4.918427 4.187853 2.874760 2.389290 3.524326 13 O 6.241908 5.057112 3.840861 4.181771 5.562338 14 C 4.300137 3.794674 2.502848 1.502703 2.532253 15 H 4.849990 4.229126 2.910198 2.181151 3.235892 16 H 4.857837 4.609798 3.442944 2.193921 2.689580 17 C 3.790372 2.512792 1.482033 2.496895 3.783636 18 H 4.044793 2.655103 2.167477 3.432123 4.593781 19 H 4.365016 3.151503 2.144908 2.918408 4.204985 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 S 5.235996 5.977194 4.264420 5.037787 6.273983 12 O 4.653898 5.968523 4.878727 3.830947 5.577265 13 O 6.455153 7.181296 5.271387 6.106795 7.507351 14 C 3.810355 5.389378 4.665530 2.750434 4.687550 15 H 4.453631 5.921587 5.003679 3.444886 5.338412 16 H 4.076227 5.928003 5.564058 2.457041 4.766406 17 C 4.287143 4.666891 2.733337 4.656860 5.375720 18 H 4.836906 4.732317 2.419718 5.551728 5.906353 19 H 4.789400 5.234907 3.345358 4.997573 5.856272 11 12 13 14 15 11 S 0.000000 12 O 1.684656 0.000000 13 O 1.462698 2.579162 0.000000 14 C 2.706022 1.432299 3.478725 0.000000 15 H 2.997095 2.083959 3.329251 1.106655 0.000000 16 H 3.579601 1.995274 4.317129 1.108722 1.803715 17 C 1.843480 2.730496 2.612472 2.854234 2.946366 18 H 2.421657 3.662343 3.052640 3.937784 4.041781 19 H 2.446571 3.177368 2.648864 3.040615 2.712892 16 17 18 19 16 H 0.000000 17 C 3.942931 0.000000 18 H 5.010487 1.105199 0.000000 19 H 4.140226 1.110998 1.753352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039193 0.6935664 0.5704615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581896224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.785944366295E-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 0.000062429 0.000051574 0.000117880 2 6 0.000082389 0.000020836 -0.000120050 3 6 0.000005774 -0.000031029 -0.000181038 4 6 0.000006183 -0.000024849 -0.000069521 5 6 -0.000006141 -0.000000166 0.000171407 6 6 0.000059329 0.000048447 0.000269528 7 1 0.000005241 0.000007475 0.000015852 8 1 0.000010898 0.000007254 -0.000020219 9 1 -0.000005029 -0.000004695 0.000024042 10 1 -0.000009706 0.000000303 0.000042335 11 16 -0.000494509 0.000002766 0.000197218 12 8 0.000040591 -0.000156440 -0.000337592 13 8 0.000285447 0.000285842 0.000508310 14 6 -0.000039779 -0.000045661 -0.000191223 15 1 -0.000009049 0.000000020 -0.000021729 16 1 -0.000003098 -0.000005283 -0.000018454 17 6 -0.000010129 -0.000145200 -0.000287478 18 1 0.000006825 0.000026595 -0.000043577 19 1 0.000012333 -0.000037788 -0.000055692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508310 RMS 0.000144497 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 = 0.039284787 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91581 # 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 2.984840 -1.063530 -0.183273 2 6 0 1.700615 -1.557475 0.054048 3 6 0 0.634328 -0.670787 0.272259 4 6 0 0.869831 0.718659 0.243651 5 6 0 2.159572 1.205646 0.001584 6 6 0 3.216373 0.316297 -0.207482 7 1 0 3.809391 -1.755475 -0.350583 8 1 0 1.528623 -2.631895 0.073679 9 1 0 2.340120 2.279605 -0.028243 10 1 0 4.219062 0.697013 -0.393649 11 16 0 -1.990413 -0.270969 -0.459430 12 8 0 -1.328679 1.276843 -0.505705 13 8 0 -3.181163 -0.276906 0.390444 14 6 0 -0.298119 1.648013 0.417289 15 1 0 -0.699668 1.636816 1.448468 16 1 0 -0.075611 2.694847 0.127682 17 6 0 -0.733517 -1.173712 0.542178 18 1 0 -0.845680 -2.252591 0.329879 19 1 0 -0.983865 -1.072926 1.620114 --------------------------------------------------------------------- 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 3.407955 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 3.894179 3.409394 2.157873 11 S 5.045548 3.942391 2.753995 3.107198 4.428917 12 O 4.918104 4.186085 2.872610 2.388839 3.525664 13 O 6.242397 5.058140 3.837589 4.174117 5.556314 14 C 4.300111 3.795002 2.503463 1.502650 2.531550 15 H 4.850778 4.231934 2.913425 2.181267 3.233363 16 H 4.856794 4.608974 3.442733 2.193770 2.688804 17 C 3.790065 2.512079 1.482157 2.498181 3.784647 18 H 4.043522 2.653844 2.166991 3.432017 4.593335 19 H 4.359232 3.145438 2.144056 2.922433 4.206272 6 7 8 9 10 6 C 0.000000 7 H 2.159719 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 S 5.245854 5.987766 4.271041 5.044290 6.284815 12 O 4.655006 5.968147 4.876278 3.833221 5.579085 13 O 6.452742 7.183533 5.275263 6.098821 7.505109 14 C 3.809917 5.389341 4.666119 2.749129 4.686891 15 H 4.452115 5.922486 5.007716 3.440082 5.335779 16 H 4.075168 5.926832 5.563332 2.456114 4.765222 17 C 4.287627 4.666207 2.731861 4.658113 5.376190 18 H 4.836137 4.730734 2.418021 5.551430 5.905529 19 H 4.786653 5.227315 3.336831 5.000542 5.853065 11 12 13 14 15 11 S 0.000000 12 O 1.683970 0.000000 13 O 1.462944 2.578549 0.000000 14 C 2.704623 1.432389 3.466695 0.000000 15 H 2.990944 2.084234 3.307502 1.106661 0.000000 16 H 3.578719 1.995518 4.306368 1.108712 1.803705 17 C 1.843353 2.730842 2.611180 2.857849 2.953232 18 H 2.420795 3.659015 3.059654 3.939819 4.049697 19 H 2.445562 3.187384 2.640806 3.052956 2.730006 16 17 18 19 16 H 0.000000 17 C 3.945934 0.000000 18 H 5.011090 1.105274 0.000000 19 H 4.153118 1.111206 1.753685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075006 0.6928696 0.5699911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582662606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.786656448129E-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 0.000051334 0.000045257 0.000108031 2 6 0.000075619 0.000020250 -0.000105477 3 6 0.000004380 -0.000027736 -0.000161718 4 6 0.000007017 -0.000021688 -0.000064601 5 6 -0.000010259 -0.000002888 0.000151694 6 6 0.000048873 0.000041506 0.000241225 7 1 0.000003868 0.000006708 0.000014602 8 1 0.000010208 0.000007171 -0.000017806 9 1 -0.000005256 -0.000004921 0.000021276 10 1 -0.000010951 -0.000000646 0.000038078 11 16 -0.000444193 0.000004847 0.000193554 12 8 0.000029041 -0.000139547 -0.000295946 13 8 0.000279478 0.000253414 0.000440087 14 6 -0.000034690 -0.000040093 -0.000172968 15 1 -0.000007656 0.000000447 -0.000019639 16 1 -0.000002709 -0.000004938 -0.000016990 17 6 -0.000012381 -0.000132167 -0.000258918 18 1 0.000006255 0.000029489 -0.000038766 19 1 0.000012021 -0.000034468 -0.000055719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444193 RMS 0.000129587 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 = 0.044886964 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18511 # 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 2.988320 -1.061524 -0.178251 2 6 0 1.703045 -1.557166 0.049287 3 6 0 0.634438 -0.672268 0.264405 4 6 0 0.868911 0.717351 0.240745 5 6 0 2.159909 1.206149 0.008592 6 6 0 3.218957 0.318572 -0.196029 7 1 0 3.814452 -1.752257 -0.342700 8 1 0 1.531932 -2.631810 0.064187 9 1 0 2.339614 2.280369 -0.016735 10 1 0 4.222589 0.700749 -0.373874 11 16 0 -1.996810 -0.270851 -0.457752 12 8 0 -1.327315 1.272494 -0.516349 13 8 0 -3.175544 -0.267979 0.409141 14 6 0 -0.299911 1.646490 0.409147 15 1 0 -0.704515 1.637396 1.439166 16 1 0 -0.076915 2.692769 0.117940 17 6 0 -0.732913 -1.179592 0.529262 18 1 0 -0.842916 -2.256406 0.305281 19 1 0 -0.981114 -1.091123 1.608987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409460 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396869 7 H 1.089335 2.156329 3.412835 3.887876 3.407797 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 S 5.055176 3.949762 2.757917 3.110755 4.435912 12 O 4.917993 4.184495 2.870565 2.388469 3.527137 13 O 6.242432 5.058866 3.834104 4.166155 5.549824 14 C 4.300098 3.795359 2.504116 1.502600 2.530822 15 H 4.851519 4.234777 2.916746 2.181368 3.230702 16 H 4.855729 4.608136 3.442520 2.193614 2.688006 17 C 3.789735 2.511340 1.482287 2.499495 3.785667 18 H 4.042266 2.652619 2.166504 3.431872 4.592849 19 H 4.353333 3.139199 2.143210 2.926647 4.207701 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408595 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 S 5.255487 5.998214 4.277682 5.050524 6.295392 12 O 4.656303 5.968001 4.874003 3.835596 5.581095 13 O 6.449799 7.185289 5.278922 6.090354 7.502260 14 C 3.809467 5.389318 4.666744 2.747776 4.686209 15 H 4.450482 5.923331 5.011824 3.435081 5.332989 16 H 4.074083 5.925637 5.562591 2.455163 4.764006 17 C 4.288102 4.665489 2.730340 4.659385 5.376647 18 H 4.835352 4.729178 2.416393 5.551083 5.904689 19 H 4.783923 5.219544 3.327991 5.003715 5.849877 11 12 13 14 15 11 S 0.000000 12 O 1.683321 0.000000 13 O 1.463190 2.577894 0.000000 14 C 2.703179 1.432471 3.454628 0.000000 15 H 2.984917 2.084483 3.285938 1.106673 0.000000 16 H 3.577773 1.995747 4.295617 1.108705 1.803699 17 C 1.843215 2.731179 2.609964 2.861583 2.960431 18 H 2.419942 3.655523 3.066884 3.941858 4.057899 19 H 2.444564 3.197435 2.633005 3.065645 2.747756 16 17 18 19 16 H 0.000000 17 C 3.949012 0.000000 18 H 5.011605 1.105349 0.000000 19 H 4.166369 1.111411 1.754033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107745 0.6922192 0.5695581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592656758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787288353732E-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=1.11D-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 0.000040771 0.000039037 0.000098080 2 6 0.000069026 0.000019666 -0.000091253 3 6 0.000003117 -0.000024577 -0.000142564 4 6 0.000008198 -0.000018528 -0.000059425 5 6 -0.000013608 -0.000005377 0.000132309 6 6 0.000039246 0.000034984 0.000213147 7 1 0.000002523 0.000005967 0.000013342 8 1 0.000009510 0.000007050 -0.000015449 9 1 -0.000005396 -0.000005092 0.000018554 10 1 -0.000012078 -0.000001528 0.000033850 11 16 -0.000395553 0.000006490 0.000189032 12 8 0.000018734 -0.000122859 -0.000255804 13 8 0.000270918 0.000221097 0.000373444 14 6 -0.000029629 -0.000034793 -0.000154435 15 1 -0.000006331 0.000000783 -0.000017558 16 1 -0.000002341 -0.000004612 -0.000015427 17 6 -0.000014538 -0.000119164 -0.000230175 18 1 0.000005702 0.000032503 -0.000033805 19 1 0.000011729 -0.000031048 -0.000055865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395553 RMS 0.000115061 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 = 0.051981183 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45442 # 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 2.991721 -1.059561 -0.173090 2 6 0 1.705455 -1.556861 0.044641 3 6 0 0.634520 -0.673741 0.256516 4 6 0 0.867926 0.716036 0.237727 5 6 0 2.160121 1.206602 0.015503 6 6 0 3.221397 0.320782 -0.184558 7 1 0 3.819429 -1.749096 -0.334567 8 1 0 1.535260 -2.631714 0.054897 9 1 0 2.338950 2.281068 -0.005399 10 1 0 4.225911 0.704390 -0.354082 11 16 0 -2.003124 -0.270678 -0.455996 12 8 0 -1.326159 1.268222 -0.526797 13 8 0 -3.169530 -0.259133 0.427744 14 6 0 -0.301683 1.645039 0.400911 15 1 0 -0.709156 1.638220 1.429836 16 1 0 -0.078155 2.690704 0.107930 17 6 0 -0.732325 -1.185510 0.516138 18 1 0 -0.840156 -2.260055 0.280156 19 1 0 -0.978358 -1.109693 1.597530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426894 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 2.424078 2.806342 2.423505 1.396784 7 H 1.089327 2.156303 3.413123 3.887900 3.407638 8 H 2.155208 1.088293 2.164634 3.418508 3.889045 9 H 3.407937 3.890182 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894889 3.409756 2.157846 11 S 5.064666 3.957077 2.761757 3.114126 4.442665 12 O 4.918107 4.183099 2.868635 2.388182 3.528744 13 O 6.242011 5.059283 3.830407 4.157897 5.542878 14 C 4.300099 3.795746 2.504809 1.502551 2.530069 15 H 4.852204 4.237647 2.920156 2.181452 3.227906 16 H 4.854647 4.607285 3.442307 2.193451 2.687188 17 C 3.789382 2.510574 1.482423 2.500838 3.786697 18 H 4.041027 2.651431 2.166015 3.431685 4.592321 19 H 4.347314 3.132774 2.142370 2.931060 4.209285 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 4.305398 2.483569 0.000000 11 S 5.264895 6.008543 4.284351 5.056486 6.305713 12 O 4.657793 5.968102 4.871919 3.838065 5.583298 13 O 6.446329 7.186561 5.282349 6.081414 7.498812 14 C 3.809006 5.389308 4.667408 2.746373 4.685504 15 H 4.448725 5.924112 5.015994 3.429884 5.330036 16 H 4.072974 5.924423 5.561839 2.454189 4.762760 17 C 4.288567 4.664739 2.728771 4.660675 5.377091 18 H 4.834552 4.727653 2.414845 5.550681 5.903832 19 H 4.781217 5.211583 3.318816 5.007113 5.846717 11 12 13 14 15 11 S 0.000000 12 O 1.682708 0.000000 13 O 1.463433 2.577204 0.000000 14 C 2.701695 1.432544 3.442548 0.000000 15 H 2.979028 2.084708 3.264595 1.106692 0.000000 16 H 3.576772 1.995958 4.284906 1.108701 1.803696 17 C 1.843066 2.731511 2.608823 2.865438 2.967967 18 H 2.419098 3.651864 3.074322 3.943893 4.066383 19 H 2.443576 3.207525 2.625469 3.078690 2.766156 16 17 18 19 16 H 0.000000 17 C 3.952165 0.000000 18 H 5.012018 1.105424 0.000000 19 H 4.179987 1.111616 1.754397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137345 0.6916145 0.5691612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610741706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.787841459528E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000030734 0.000032984 0.000087887 2 6 0.000062572 0.000019094 -0.000077544 3 6 0.000001969 -0.000021571 -0.000123585 4 6 0.000009678 -0.000015370 -0.000053919 5 6 -0.000016233 -0.000007608 0.000113468 6 6 0.000030430 0.000028901 0.000185405 7 1 0.000001209 0.000005259 0.000012049 8 1 0.000008800 0.000006897 -0.000013175 9 1 -0.000005452 -0.000005209 0.000015910 10 1 -0.000013085 -0.000002341 0.000029669 11 16 -0.000348612 0.000007537 0.000183690 12 8 0.000009793 -0.000106610 -0.000217402 13 8 0.000259940 0.000189273 0.000308562 14 6 -0.000024676 -0.000029796 -0.000135732 15 1 -0.000005089 0.000001025 -0.000015508 16 1 -0.000002001 -0.000004310 -0.000013777 17 6 -0.000016598 -0.000106248 -0.000201206 18 1 0.000005168 0.000035616 -0.000028680 19 1 0.000011456 -0.000027522 -0.000056112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348612 RMS 0.000101000 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 = 0.061147450 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 = 13.72373 # 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 2.995041 -1.057647 -0.167778 2 6 0 1.707843 -1.556561 0.040124 3 6 0 0.634577 -0.675205 0.248596 4 6 0 0.866877 0.714715 0.234595 5 6 0 2.160211 1.207004 0.022306 6 6 0 3.223694 0.322924 -0.173076 7 1 0 3.824319 -1.745998 -0.326166 8 1 0 1.538604 -2.631609 0.045834 9 1 0 2.338132 2.281703 0.005744 10 1 0 4.229029 0.707932 -0.334286 11 16 0 -2.009354 -0.270446 -0.454162 12 8 0 -1.325215 1.264039 -0.537045 13 8 0 -3.163127 -0.250389 0.446252 14 6 0 -0.303431 1.643662 0.392585 15 1 0 -0.713581 1.639289 1.420487 16 1 0 -0.079326 2.688655 0.097658 17 6 0 -0.731753 -1.191461 0.502795 18 1 0 -0.837402 -2.263519 0.254481 19 1 0 -0.975599 -1.128645 1.585722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427224 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 2.423692 1.396698 7 H 1.089320 2.156276 3.413415 3.887933 3.407478 8 H 2.155039 1.088302 2.164692 3.418294 3.888689 9 H 3.407770 3.889823 3.421167 2.161577 1.089453 10 H 2.160490 3.409471 3.895241 3.409946 2.157831 11 S 5.074019 3.964336 2.765515 3.117312 4.449175 12 O 4.918454 4.181907 2.866825 2.387980 3.530485 13 O 6.241132 5.059384 3.826499 4.149356 5.535490 14 C 4.300114 3.796166 2.505541 1.502505 2.529290 15 H 4.852826 4.240537 2.923653 2.181519 3.224975 16 H 4.853552 4.606424 3.442092 2.193283 2.686354 17 C 3.789006 2.509779 1.482564 2.502211 3.787739 18 H 4.039807 2.650284 2.165525 3.431449 4.591745 19 H 4.341172 3.126155 2.141537 2.935684 4.211037 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 S 5.274077 6.018752 4.291048 5.062174 6.315775 12 O 4.659478 5.968458 4.870038 3.840621 5.585695 13 O 6.442339 7.187341 5.285529 6.072016 7.494770 14 C 3.808533 5.389315 4.668111 2.744922 4.684775 15 H 4.446841 5.924821 5.020217 3.424492 5.326918 16 H 4.071845 5.923194 5.561078 2.453194 4.761488 17 C 4.289024 4.663956 2.727153 4.661987 5.377523 18 H 4.833734 4.726163 2.413385 5.550218 5.902955 19 H 4.778544 5.203427 3.309285 5.010750 5.843594 11 12 13 14 15 11 S 0.000000 12 O 1.682129 0.000000 13 O 1.463673 2.576487 0.000000 14 C 2.700178 1.432608 3.430476 0.000000 15 H 2.973285 2.084907 3.243499 1.106718 0.000000 16 H 3.575722 1.996150 4.274263 1.108700 1.803698 17 C 1.842905 2.731839 2.607756 2.869412 2.975842 18 H 2.418261 3.648032 3.081958 3.945916 4.075145 19 H 2.442598 3.217656 2.618207 3.092098 2.785214 16 17 18 19 16 H 0.000000 17 C 3.955388 0.000000 18 H 5.012314 1.105499 0.000000 19 H 4.193975 1.111818 1.754776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163744 0.6910552 0.5687994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636088125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788317380551E-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 0.000021229 0.000027164 0.000077373 2 6 0.000056246 0.000018544 -0.000064489 3 6 0.000000922 -0.000018736 -0.000104828 4 6 0.000011408 -0.000012228 -0.000048049 5 6 -0.000018177 -0.000009566 0.000095347 6 6 0.000022413 0.000023267 0.000158116 7 1 -0.000000068 0.000004588 0.000010707 8 1 0.000008081 0.000006718 -0.000011005 9 1 -0.000005431 -0.000005279 0.000013369 10 1 -0.000013969 -0.000003082 0.000025554 11 16 -0.000303422 0.000007883 0.000177579 12 8 0.000002282 -0.000090988 -0.000180925 13 8 0.000246716 0.000158282 0.000245625 14 6 -0.000019899 -0.000025140 -0.000116967 15 1 -0.000003938 0.000001173 -0.000013508 16 1 -0.000001694 -0.000004036 -0.000012054 17 6 -0.000018554 -0.000093488 -0.000172018 18 1 0.000004654 0.000038808 -0.000023383 19 1 0.000011201 -0.000023886 -0.000056445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303422 RMS 0.000087502 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 = 0.073285800 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 = 13.99303 # 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 2.998276 -1.055783 -0.162309 2 6 0 1.710206 -1.556268 0.035747 3 6 0 0.634609 -0.676657 0.240646 4 6 0 0.865769 0.713392 0.231346 5 6 0 2.160183 1.207358 0.028992 6 6 0 3.225848 0.324996 -0.161590 7 1 0 3.829117 -1.742969 -0.317484 8 1 0 1.541958 -2.631496 0.037016 9 1 0 2.337164 2.282275 0.016678 10 1 0 4.231942 0.711373 -0.314502 11 16 0 -2.015500 -0.270153 -0.452250 12 8 0 -1.324482 1.259954 -0.547088 13 8 0 -3.156337 -0.241765 0.464658 14 6 0 -0.305150 1.642362 0.384174 15 1 0 -0.717786 1.640606 1.411124 16 1 0 -0.080423 2.686625 0.087131 17 6 0 -0.731198 -1.197439 0.489223 18 1 0 -0.834651 -2.266776 0.228242 19 1 0 -0.972840 -1.147985 1.573542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429545 1.409169 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423886 1.396611 7 H 1.089312 2.156250 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164751 3.418080 3.888324 9 H 3.407600 3.889454 3.421130 2.161592 1.089459 10 H 2.160540 3.409401 3.895590 3.410143 2.157817 11 S 5.083231 3.971539 2.769192 3.120317 4.455442 12 O 4.919037 4.180925 2.865139 2.387862 3.532354 13 O 6.239790 5.059163 3.822379 4.140543 5.527671 14 C 4.300146 3.796617 2.506311 1.502462 2.528487 15 H 4.853383 4.243444 2.927233 2.181570 3.221909 16 H 4.852446 4.605555 3.441875 2.193109 2.685504 17 C 3.788606 2.508955 1.482711 2.503613 3.788792 18 H 4.038609 2.649184 2.165031 3.431157 4.591115 19 H 4.334909 3.119334 2.140713 2.940526 4.212968 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 2.156960 4.305831 4.977741 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 S 5.283031 6.028839 4.297771 5.067590 6.325575 12 O 4.661357 5.969074 4.868371 3.843257 5.588280 13 O 6.437833 7.187623 5.288447 6.062180 7.490142 14 C 3.808051 5.389337 4.668853 2.743422 4.684025 15 H 4.444829 5.925453 5.024487 3.418909 5.323632 16 H 4.070698 5.921953 5.560310 2.452181 4.760192 17 C 4.289473 4.663138 2.725482 4.663320 5.377945 18 H 4.832898 4.724715 2.412024 5.549688 5.902059 19 H 4.775912 5.195073 3.299383 5.014642 5.840520 11 12 13 14 15 11 S 0.000000 12 O 1.681585 0.000000 13 O 1.463911 2.575750 0.000000 14 C 2.698633 1.432663 3.418433 0.000000 15 H 2.967696 2.085082 3.222677 1.106751 0.000000 16 H 3.574632 1.996323 4.263712 1.108702 1.803703 17 C 1.842732 2.732161 2.606763 2.873504 2.984054 18 H 2.417432 3.644022 3.089787 3.947917 4.084177 19 H 2.441630 3.227830 2.611229 3.105873 2.804937 16 17 18 19 16 H 0.000000 17 C 3.958679 0.000000 18 H 5.012480 1.105575 0.000000 19 H 4.208332 1.112017 1.755170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186888 0.6905409 0.5684722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668129955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.788717964195E-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=2.01D-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 0.000012268 0.000021624 0.000066515 2 6 0.000050067 0.000018022 -0.000052207 3 6 -0.000000034 -0.000016080 -0.000086336 4 6 0.000013335 -0.000009127 -0.000041808 5 6 -0.000019484 -0.000011247 0.000078072 6 6 0.000015193 0.000018098 0.000131392 7 1 -0.000001302 0.000003959 0.000009299 8 1 0.000007355 0.000006518 -0.000008962 9 1 -0.000005340 -0.000005305 0.000010942 10 1 -0.000014729 -0.000003750 0.000021548 11 16 -0.000259984 0.000007512 0.000170734 12 8 -0.000003799 -0.000076184 -0.000146487 13 8 0.000231407 0.000128414 0.000184839 14 6 -0.000015355 -0.000020861 -0.000098263 15 1 -0.000002881 0.000001228 -0.000011574 16 1 -0.000001424 -0.000003791 -0.000010270 17 6 -0.000020418 -0.000080944 -0.000142673 18 1 0.000004158 0.000042055 -0.000017913 19 1 0.000010969 -0.000020140 -0.000056849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259984 RMS 0.000074687 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 = 0.089872395 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 = 14.26234 # 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 2.765955 -1.139671 -0.433588 2 6 0 1.614115 -1.555131 0.141595 3 6 0 0.632013 -0.606642 0.667639 4 6 0 0.934191 0.819718 0.535344 5 6 0 2.180737 1.198918 -0.125800 6 6 0 3.058460 0.273276 -0.575672 7 1 0 3.505592 -1.848010 -0.807128 8 1 0 1.384859 -2.614258 0.252793 9 1 0 2.377999 2.266485 -0.230781 10 1 0 3.995331 0.552840 -1.052440 11 16 0 -1.942510 -0.165595 -0.591625 12 8 0 -1.424139 1.184630 -0.548333 13 8 0 -3.208461 -0.652926 -0.150314 14 6 0 0.020995 1.772270 0.884850 15 1 0 -0.820980 1.595800 1.544130 16 1 0 0.134660 2.813523 0.607930 17 6 0 -0.573468 -1.047375 1.138051 18 1 0 -0.834489 -2.097665 1.157302 19 1 0 -1.201690 -0.464811 1.803808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459783 1.463174 0.000000 4 C 2.851911 2.501448 1.464007 0.000000 5 C 2.430270 2.824420 2.507616 1.461088 0.000000 6 C 1.449885 2.437965 2.864912 2.458754 1.352626 7 H 1.090110 2.136244 3.460259 3.940953 3.391640 8 H 2.133766 1.089346 2.183895 3.474929 3.913703 9 H 3.434172 3.914962 3.480012 2.182811 1.090703 10 H 2.181498 3.396976 3.951579 3.458736 2.137482 11 S 4.810763 3.888187 2.899730 3.242886 4.368071 12 O 4.792957 4.148889 2.985801 2.620923 3.629582 13 O 6.000901 4.914918 3.926885 4.449761 5.698541 14 C 4.213370 3.763251 2.465714 1.365078 2.452474 15 H 4.925472 4.221985 2.780320 2.168081 3.457814 16 H 4.861709 4.635881 3.456654 2.149367 2.707718 17 C 3.691926 2.456880 1.367011 2.474334 3.772108 18 H 4.051158 2.705858 2.147917 3.467879 4.648160 19 H 4.604736 3.446812 2.161820 2.796606 4.234642 6 7 8 9 10 6 C 0.000000 7 H 2.180219 0.000000 8 H 3.438772 2.491602 0.000000 9 H 2.134211 4.304963 5.004181 0.000000 10 H 1.087746 2.462540 4.306821 2.495488 0.000000 11 S 5.020215 5.706030 4.216678 4.971118 5.998870 12 O 4.574386 5.793629 4.792059 3.965792 5.479410 13 O 6.349257 6.851141 5.010779 6.303806 7.359505 14 C 3.688672 5.302041 4.636944 2.654120 4.586442 15 H 4.614399 6.008949 4.925228 3.719354 5.570169 16 H 4.049984 5.924142 5.581212 2.456676 4.772032 17 C 4.227513 4.589496 2.659671 4.643978 5.313460 18 H 4.876434 4.770495 2.451634 5.593984 5.935933 19 H 4.935137 5.557764 3.703513 4.941023 6.016876 11 12 13 14 15 11 S 0.000000 12 O 1.446959 0.000000 13 O 1.426492 2.592072 0.000000 14 C 3.129001 2.118430 4.169235 0.000000 15 H 2.986937 2.216137 3.691609 1.083841 0.000000 16 H 3.824750 2.533789 4.875209 1.083426 1.809023 17 C 2.375624 2.923933 2.959503 2.892732 2.685617 18 H 2.831846 3.745710 3.071298 3.972717 3.713691 19 H 2.525162 2.881442 2.807331 2.709977 2.111514 16 17 18 19 16 H 0.000000 17 C 3.960936 0.000000 18 H 5.035953 1.082410 0.000000 19 H 3.736768 1.085024 1.794162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974269 0.6881999 0.5905250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9633612225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.387070494003E-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 0.000080197 0.000010565 -0.000125012 2 6 -0.000057772 -0.000053630 -0.000014909 3 6 0.000390381 0.000075448 0.000133303 4 6 0.000494415 -0.000081392 0.000209497 5 6 0.000122011 0.000083016 0.000062459 6 6 0.000090929 -0.000132634 -0.000126414 7 1 -0.000001951 -0.000000962 -0.000015475 8 1 0.000000625 -0.000007183 -0.000016689 9 1 0.000022638 0.000002141 -0.000011761 10 1 -0.000001311 -0.000012152 -0.000024851 11 16 -0.001739245 0.000008200 -0.001564740 12 8 -0.001254184 0.000178638 -0.001502898 13 8 -0.000160079 -0.000419584 -0.000114612 14 6 0.000904660 0.000627439 0.001394223 15 1 0.000165691 0.000089667 -0.000068772 16 1 0.000210137 0.000051915 0.000269670 17 6 0.000563751 -0.000324053 0.001382082 18 1 0.000087800 -0.000032618 0.000155864 19 1 0.000081307 -0.000062822 -0.000020964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739245 RMS 0.000526717 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 = 0.000004166 at pt 20 Maximum DWI gradient std dev = 0.076613576 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 2.765807 -1.140774 -0.434680 2 6 0 1.614963 -1.555850 0.140524 3 6 0 0.632798 -0.607441 0.670716 4 6 0 0.936454 0.822293 0.538835 5 6 0 2.183820 1.199197 -0.125861 6 6 0 3.059087 0.273326 -0.576909 7 1 0 3.505366 -1.848526 -0.809335 8 1 0 1.384852 -2.614940 0.250982 9 1 0 2.381226 2.266723 -0.231445 10 1 0 3.995461 0.551374 -1.055693 11 16 0 -1.949348 -0.164025 -0.598223 12 8 0 -1.436042 1.183133 -0.560930 13 8 0 -3.209896 -0.656672 -0.151356 14 6 0 0.036211 1.777387 0.900074 15 1 0 -0.819830 1.598887 1.539560 16 1 0 0.157226 2.820809 0.635658 17 6 0 -0.563199 -1.050610 1.152852 18 1 0 -0.825312 -2.100410 1.173871 19 1 0 -1.201346 -0.462373 1.803287 --------------------------------------------------------------------- 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 2.854451 2.504913 1.467562 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 3.916322 3.483061 2.183363 1.090746 10 H 2.181988 3.396777 3.953586 3.460265 2.136891 11 S 4.818035 3.897081 2.911065 3.254778 4.377736 12 O 4.803333 4.159651 3.000534 2.639778 3.645948 13 O 6.001971 4.916603 3.929952 4.455998 5.704127 14 C 4.212828 3.765613 2.468993 1.361299 2.449300 15 H 4.925460 4.223492 2.780810 2.165430 3.457643 16 H 4.862556 4.639536 3.461256 2.147239 2.704924 17 C 3.689264 2.454479 1.363548 2.476640 3.773971 18 H 4.050243 2.705420 2.146673 3.471208 4.650977 19 H 4.605108 3.448488 2.160520 2.796318 4.235773 6 7 8 9 10 6 C 0.000000 7 H 2.180698 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 S 5.027539 5.712794 4.224336 4.979651 6.005150 12 O 4.586304 5.802600 4.800208 3.981740 5.490458 13 O 6.351861 6.851876 5.010828 6.309777 7.361682 14 C 3.685302 5.301354 4.640332 2.649316 4.582989 15 H 4.613301 6.009101 4.927210 3.718766 5.569528 16 H 4.047317 5.924587 5.585911 2.450521 4.768967 17 C 4.226800 4.586945 2.656200 4.646570 5.312758 18 H 4.877336 4.769835 2.449753 5.597200 5.936561 19 H 4.935369 5.558808 3.705619 4.941955 6.017329 11 12 13 14 15 11 S 0.000000 12 O 1.442120 0.000000 13 O 1.425262 2.588280 0.000000 14 C 3.155380 2.157591 4.191343 0.000000 15 H 2.992288 2.228145 3.695830 1.083334 0.000000 16 H 3.856080 2.579207 4.904057 1.083185 1.806868 17 C 2.402853 2.947628 2.976769 2.901854 2.689840 18 H 2.855408 3.763533 3.086559 3.981770 3.717332 19 H 2.532936 2.890034 2.809387 2.713644 2.112795 16 17 18 19 16 H 0.000000 17 C 3.971698 0.000000 18 H 5.047123 1.082231 0.000000 19 H 3.740101 1.084583 1.794639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829702 0.6852965 0.5889706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804100325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.422738240610E-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 0.000042940 -0.000073885 -0.000187550 2 6 0.000022615 -0.000080403 -0.000084732 3 6 0.000353160 0.000025444 0.000338172 4 6 0.000533977 0.000120363 0.000422154 5 6 0.000333192 0.000067047 0.000062832 6 6 0.000119310 -0.000099801 -0.000188486 7 1 -0.000004292 -0.000005103 -0.000028185 8 1 -0.000000548 -0.000007794 -0.000022939 9 1 0.000038688 0.000001841 -0.000009163 10 1 -0.000001063 -0.000018475 -0.000038906 11 16 -0.002643044 0.000337915 -0.002441899 12 8 -0.002051541 -0.000007460 -0.002297135 13 8 -0.000258227 -0.000714293 -0.000191878 14 6 0.001747331 0.000803069 0.002080781 15 1 0.000129850 0.000087258 -0.000062745 16 1 0.000284783 0.000047196 0.000368536 17 6 0.001162244 -0.000416483 0.002058171 18 1 0.000125090 -0.000038210 0.000224378 19 1 0.000065537 -0.000028228 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643044 RMS 0.000818949 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 = 0.039185862 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 2.765689 -1.141833 -0.435983 2 6 0 1.615771 -1.556434 0.139550 3 6 0 0.633987 -0.607966 0.673861 4 6 0 0.939144 0.824620 0.542457 5 6 0 2.187059 1.199391 -0.125634 6 6 0 3.059829 0.273186 -0.578248 7 1 0 3.504880 -1.849177 -0.811994 8 1 0 1.384692 -2.615466 0.249115 9 1 0 2.384746 2.266843 -0.231808 10 1 0 3.995556 0.549838 -1.059239 11 16 0 -1.956496 -0.162530 -0.605003 12 8 0 -1.447724 1.182120 -0.573489 13 8 0 -3.211460 -0.660852 -0.152417 14 6 0 0.050930 1.782219 0.915080 15 1 0 -0.817575 1.602386 1.536449 16 1 0 0.180224 2.827700 0.663944 17 6 0 -0.553080 -1.053358 1.167722 18 1 0 -0.815447 -2.102868 1.191572 19 1 0 -1.199968 -0.460102 1.804143 --------------------------------------------------------------------- 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 S 4.825623 3.906203 2.923099 3.267393 4.387900 12 O 4.813784 4.170504 3.015595 2.659000 3.662310 13 O 6.003171 4.918279 3.933573 4.462846 5.710099 14 C 4.212525 3.767861 2.472070 1.358222 2.446593 15 H 4.925547 4.225003 2.781501 2.163100 3.457275 16 H 4.863297 4.642889 3.465516 2.145471 2.702259 17 C 3.686994 2.452374 1.360662 2.478808 3.775714 18 H 4.049327 2.704839 2.145603 3.474208 4.653492 19 H 4.605362 3.449811 2.159350 2.796098 4.236734 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 S 5.035284 5.719637 4.232015 4.988738 6.011715 12 O 4.598284 5.811534 4.808421 3.997649 5.501366 13 O 6.354748 6.852473 5.010625 6.316267 7.364046 14 C 3.682483 5.300905 4.643497 2.645167 4.580041 15 H 4.612264 6.009334 4.929248 3.717942 5.568814 16 H 4.044837 5.924939 5.590249 2.444759 4.766002 17 C 4.226257 4.584719 2.653108 4.649005 5.312221 18 H 4.878079 4.769052 2.447773 5.600144 5.937065 19 H 4.935522 5.559613 3.707314 4.942824 6.017675 11 12 13 14 15 11 S 0.000000 12 O 1.438028 0.000000 13 O 1.424112 2.585462 0.000000 14 C 3.181581 2.195887 4.213234 0.000000 15 H 2.999648 2.241774 3.702054 1.082932 0.000000 16 H 3.888094 2.624764 4.933555 1.082966 1.805066 17 C 2.430165 2.971458 2.993962 2.910181 2.694234 18 H 2.880032 3.782375 3.102675 3.990108 3.721270 19 H 2.542611 2.900244 2.813277 2.717202 2.114650 16 17 18 19 16 H 0.000000 17 C 3.981726 0.000000 18 H 5.057692 1.082070 0.000000 19 H 3.743612 1.084181 1.794932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685462 0.6822955 0.5873719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904579053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.470388101246E-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 0.000030761 -0.000112534 -0.000254421 2 6 0.000058555 -0.000075311 -0.000106673 3 6 0.000397047 0.000034172 0.000456218 4 6 0.000627506 0.000191196 0.000556051 5 6 0.000471586 0.000048072 0.000109967 6 6 0.000154299 -0.000113734 -0.000238654 7 1 -0.000009137 -0.000008890 -0.000040698 8 1 -0.000003057 -0.000006196 -0.000027140 9 1 0.000051407 0.000000180 -0.000003786 10 1 -0.000001296 -0.000022822 -0.000050494 11 16 -0.003258203 0.000467034 -0.002988534 12 8 -0.002432471 0.000010979 -0.002716688 13 8 -0.000339490 -0.000963427 -0.000237222 14 6 0.002115045 0.000856395 0.002419319 15 1 0.000128792 0.000088789 -0.000041944 16 1 0.000329235 0.000044370 0.000427296 17 6 0.001455172 -0.000391132 0.002442096 18 1 0.000151980 -0.000034713 0.000272730 19 1 0.000072271 -0.000012429 0.000022577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258203 RMS 0.000986084 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 = 0.021770492 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765579 -1.142873 -0.437556 2 6 0 1.616550 -1.556872 0.138678 3 6 0 0.635610 -0.608204 0.677135 4 6 0 0.942319 0.826722 0.546262 5 6 0 2.190548 1.199484 -0.125050 6 6 0 3.060717 0.272841 -0.579706 7 1 0 3.504061 -1.849999 -0.815234 8 1 0 1.384364 -2.615816 0.247218 9 1 0 2.388703 2.266830 -0.231700 10 1 0 3.995645 0.548201 -1.063109 11 16 0 -1.963997 -0.161071 -0.611979 12 8 0 -1.459203 1.181588 -0.585960 13 8 0 -3.213145 -0.665574 -0.153526 14 6 0 0.065103 1.786666 0.929797 15 1 0 -0.814191 1.606043 1.534932 16 1 0 0.203242 2.834038 0.692414 17 6 0 -0.543104 -1.055461 1.182654 18 1 0 -0.805067 -2.104823 1.210307 19 1 0 -1.197522 -0.457725 1.806376 --------------------------------------------------------------------- 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 S 4.833555 3.915618 2.935933 3.280843 4.398688 12 O 4.824306 4.181450 3.031008 2.678649 3.678782 13 O 6.004467 4.919933 3.937792 4.470406 5.716568 14 C 4.212413 3.769895 2.474817 1.355765 2.444382 15 H 4.925647 4.226353 2.782198 2.161050 3.456774 16 H 4.863972 4.645875 3.469323 2.144041 2.699888 17 C 3.685120 2.450593 1.358292 2.480744 3.777264 18 H 4.048495 2.704231 2.144689 3.476819 4.655677 19 H 4.605521 3.450846 2.158286 2.795820 4.237424 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440684 2.491665 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 S 5.043518 5.726557 4.239754 4.998532 6.018631 12 O 4.610373 5.820401 4.816673 4.013681 5.512188 13 O 6.357955 6.852851 5.010102 6.323433 7.366630 14 C 3.680213 5.300651 4.646312 2.641733 4.577623 15 H 4.611294 6.009559 4.931120 3.717009 5.568067 16 H 4.042670 5.925252 5.594118 2.439662 4.763322 17 C 4.225852 4.582837 2.650450 4.651184 5.311820 18 H 4.878700 4.768263 2.445866 5.602759 5.937490 19 H 4.935555 5.560228 3.708701 4.943477 6.017874 11 12 13 14 15 11 S 0.000000 12 O 1.434652 0.000000 13 O 1.423050 2.583664 0.000000 14 C 3.207491 2.233192 4.234852 0.000000 15 H 3.008982 2.257075 3.710271 1.082576 0.000000 16 H 3.920337 2.669935 4.963325 1.082784 1.803601 17 C 2.457555 2.995267 3.011063 2.917454 2.698368 18 H 2.905515 3.801969 3.119345 3.997445 3.725049 19 H 2.554198 2.911889 2.819069 2.720276 2.116545 16 17 18 19 16 H 0.000000 17 C 3.990685 0.000000 18 H 5.067272 1.081919 0.000000 19 H 3.746833 1.083780 1.795062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542314 0.6791871 0.5857269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7947980095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.523976254675E-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 0.000016633 -0.000134862 -0.000314125 2 6 0.000077813 -0.000057303 -0.000108138 3 6 0.000441930 0.000057112 0.000535295 4 6 0.000703592 0.000221099 0.000642339 5 6 0.000571260 0.000025248 0.000166870 6 6 0.000182610 -0.000132405 -0.000271154 7 1 -0.000014976 -0.000012137 -0.000051927 8 1 -0.000005840 -0.000003609 -0.000028526 9 1 0.000061529 -0.000001774 0.000004208 10 1 -0.000001251 -0.000025643 -0.000057815 11 16 -0.003611642 0.000539682 -0.003265306 12 8 -0.002579189 0.000055373 -0.002874496 13 8 -0.000383752 -0.001149298 -0.000266832 14 6 0.002242311 0.000824239 0.002521724 15 1 0.000127663 0.000085483 -0.000015253 16 1 0.000341369 0.000033713 0.000445204 17 6 0.001584974 -0.000300643 0.002594458 18 1 0.000165588 -0.000025751 0.000297713 19 1 0.000079379 0.000001475 0.000045762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611642 RMS 0.001062854 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 = 0.015075994 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 = 1.07694 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765435 -1.143914 -0.439421 2 6 0 1.617307 -1.557175 0.137909 3 6 0 0.637641 -0.608177 0.680593 4 6 0 0.945966 0.828651 0.550276 5 6 0 2.194324 1.199483 -0.124108 6 6 0 3.061746 0.272313 -0.581273 7 1 0 3.502867 -1.850993 -0.819104 8 1 0 1.383869 -2.615999 0.245338 9 1 0 2.393158 2.266696 -0.231036 10 1 0 3.995757 0.546447 -1.067246 11 16 0 -1.971827 -0.159613 -0.619112 12 8 0 -1.470543 1.181427 -0.598315 13 8 0 -3.214904 -0.670827 -0.154698 14 6 0 0.078791 1.790714 0.944203 15 1 0 -0.809797 1.609697 1.534919 16 1 0 0.225894 2.839724 0.720572 17 6 0 -0.533261 -1.056892 1.197563 18 1 0 -0.794389 -2.106187 1.229741 19 1 0 -1.194143 -0.455091 1.809780 --------------------------------------------------------------------- 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 2.828562 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 S 4.841775 3.925320 2.949537 3.295095 4.410100 12 O 4.834870 4.192468 3.046757 2.698746 3.695464 13 O 6.005775 4.921534 3.942555 4.478646 5.723526 14 C 4.212423 3.771671 2.477192 1.353786 2.442606 15 H 4.925715 4.227475 2.782789 2.159226 3.456211 16 H 4.864588 4.648467 3.472629 2.142876 2.697887 17 C 3.683569 2.449100 1.356324 2.482411 3.778593 18 H 4.047767 2.703662 2.143901 3.479049 4.657550 19 H 4.605610 3.451665 2.157298 2.795427 4.237836 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441061 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 S 5.052212 5.733500 4.247564 5.009059 6.025894 12 O 4.622599 5.829161 4.824921 4.029999 5.523000 13 O 6.361432 6.852931 5.009236 6.331290 7.369405 14 C 3.678402 5.300526 4.648737 2.638947 4.575669 15 H 4.610391 6.009731 4.932717 3.716068 5.567325 16 H 4.040848 5.925536 5.597470 2.435354 4.761016 17 C 4.225531 4.581252 2.648195 4.653070 5.311502 18 H 4.879222 4.767525 2.444129 5.605036 5.937854 19 H 4.935468 5.560708 3.709872 4.943863 6.017925 11 12 13 14 15 11 S 0.000000 12 O 1.431820 0.000000 13 O 1.422063 2.582719 0.000000 14 C 3.233074 2.269588 4.256195 0.000000 15 H 3.020037 2.273915 3.720233 1.082267 0.000000 16 H 3.952311 2.714279 4.992911 1.082623 1.802439 17 C 2.484933 3.018899 3.028014 2.923638 2.702032 18 H 2.931513 3.821960 3.136212 4.003725 3.728426 19 H 2.567415 2.924639 2.826516 2.722724 2.118164 16 17 18 19 16 H 0.000000 17 C 3.998431 0.000000 18 H 5.075655 1.081778 0.000000 19 H 3.749492 1.083392 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401102 0.6759851 0.5840435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964650034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.579525012711E-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 -0.000000824 -0.000146763 -0.000365339 2 6 0.000085983 -0.000035684 -0.000097156 3 6 0.000483311 0.000084716 0.000587841 4 6 0.000762666 0.000226623 0.000694451 5 6 0.000641460 0.000003913 0.000223420 6 6 0.000203846 -0.000150669 -0.000288914 7 1 -0.000021172 -0.000014654 -0.000061653 8 1 -0.000008411 -0.000000859 -0.000027824 9 1 0.000069624 -0.000003598 0.000013351 10 1 -0.000000828 -0.000027441 -0.000061463 11 16 -0.003773634 0.000574540 -0.003351171 12 8 -0.002586018 0.000102893 -0.002864202 13 8 -0.000397577 -0.001277811 -0.000286406 14 6 0.002223033 0.000747840 0.002478159 15 1 0.000126712 0.000078810 0.000011098 16 1 0.000331776 0.000022026 0.000434338 17 6 0.001606246 -0.000183046 0.002592911 18 1 0.000168409 -0.000014257 0.000304129 19 1 0.000085399 0.000013422 0.000064431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773634 RMS 0.001080185 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 = 0.011754644 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 = 1.34621 # 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 2.765218 -1.144970 -0.441595 2 6 0 1.618044 -1.557358 0.137249 3 6 0 0.640068 -0.607906 0.684280 4 6 0 0.950084 0.830447 0.554525 5 6 0 2.198421 1.199396 -0.122808 6 6 0 3.062912 0.271616 -0.582937 7 1 0 3.501253 -1.852156 -0.823656 8 1 0 1.383215 -2.616025 0.243520 9 1 0 2.398167 2.266452 -0.229749 10 1 0 3.995919 0.544561 -1.071593 11 16 0 -1.979959 -0.158139 -0.626371 12 8 0 -1.481812 1.181562 -0.610525 13 8 0 -3.216701 -0.676598 -0.155948 14 6 0 0.092047 1.794372 0.958274 15 1 0 -0.804486 1.613231 1.536324 16 1 0 0.247882 2.844732 0.748000 17 6 0 -0.523553 -1.057640 1.212372 18 1 0 -0.783618 -2.106898 1.249555 19 1 0 -1.189945 -0.452091 1.814184 --------------------------------------------------------------------- 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 2.432886 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439561 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 S 4.850225 3.935296 2.963889 3.310131 4.422142 12 O 4.845467 4.203565 3.062856 2.719327 3.712452 13 O 6.007022 4.923054 3.947830 4.487544 5.730968 14 C 4.212506 3.773174 2.479180 1.352180 2.441218 15 H 4.925710 4.228321 2.783192 2.157590 3.455637 16 H 4.865166 4.650673 3.475425 2.141930 2.696301 17 C 3.682288 2.447866 1.354679 2.483796 3.779691 18 H 4.047163 2.703183 2.143221 3.480917 4.659133 19 H 4.605641 3.452323 2.156364 2.794882 4.237968 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 2.495281 0.000000 11 S 5.061337 5.740410 4.255450 5.020353 6.033501 12 O 4.635006 5.837792 4.833161 4.046754 5.533886 13 O 6.365137 6.852640 5.008011 6.339853 7.372348 14 C 3.676977 5.300484 4.650762 2.636749 4.574123 15 H 4.609552 6.009809 4.933962 3.715198 5.566613 16 H 4.039396 5.925815 5.600299 2.431898 4.759148 17 C 4.225256 4.579927 2.646319 4.654649 5.311231 18 H 4.879667 4.766888 2.442638 5.606986 5.938176 19 H 4.935254 5.561090 3.710896 4.943955 6.017825 11 12 13 14 15 11 S 0.000000 12 O 1.429406 0.000000 13 O 1.421136 2.582487 0.000000 14 C 3.258314 2.305146 4.277265 0.000000 15 H 3.032613 2.292176 3.731740 1.082001 0.000000 16 H 3.983643 2.757456 5.021974 1.082477 1.801535 17 C 2.512210 3.042243 3.044756 2.928737 2.705073 18 H 2.957700 3.842049 3.152949 4.008933 3.731224 19 H 2.582022 2.938234 2.835412 2.724460 2.119278 16 17 18 19 16 H 0.000000 17 C 4.004905 0.000000 18 H 5.082735 1.081646 0.000000 19 H 3.751418 1.083026 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262355 0.6727013 0.5823257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975180732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.634513911956E-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 -0.000021490 -0.000152368 -0.000406792 2 6 0.000087631 -0.000015529 -0.000079529 3 6 0.000516569 0.000110297 0.000621996 4 6 0.000803905 0.000220065 0.000722224 5 6 0.000689260 -0.000013957 0.000273490 6 6 0.000217906 -0.000165221 -0.000294591 7 1 -0.000027272 -0.000016361 -0.000069684 8 1 -0.000010525 0.000001622 -0.000025687 9 1 0.000075963 -0.000005145 0.000022510 10 1 -0.000000095 -0.000028506 -0.000062172 11 16 -0.003795975 0.000583869 -0.003306042 12 8 -0.002515016 0.000142002 -0.002749769 13 8 -0.000388345 -0.001355774 -0.000299097 14 6 0.002122161 0.000654345 0.002347880 15 1 0.000124490 0.000070087 0.000034118 16 1 0.000308962 0.000012144 0.000404812 17 6 0.001559661 -0.000062746 0.002492087 18 1 0.000163079 -0.000002420 0.000296536 19 1 0.000089131 0.000023595 0.000077711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795975 RMS 0.001059473 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= -0.0000085595 Current lowest Hessian eigenvalue = 0.0000446079 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 = 0.009891387 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 = 1.61548 # 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 2.764894 -1.146052 -0.444091 2 6 0 1.618765 -1.557437 0.136705 3 6 0 0.642878 -0.607412 0.688233 4 6 0 0.954667 0.832143 0.559026 5 6 0 2.202863 1.199235 -0.121149 6 6 0 3.064211 0.270762 -0.584685 7 1 0 3.499184 -1.853482 -0.828931 8 1 0 1.382409 -2.615910 0.241800 9 1 0 2.403778 2.266110 -0.227791 10 1 0 3.996155 0.542528 -1.076100 11 16 0 -1.988365 -0.156643 -0.633722 12 8 0 -1.493079 1.181940 -0.622563 13 8 0 -3.218502 -0.682867 -0.157288 14 6 0 0.104921 1.797671 0.971982 15 1 0 -0.798346 1.616578 1.539037 16 1 0 0.269004 2.849091 0.774361 17 6 0 -0.513994 -1.057720 1.227005 18 1 0 -0.772939 -2.106927 1.269439 19 1 0 -1.185032 -0.448663 1.819430 --------------------------------------------------------------------- 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 1.454896 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 S 4.858843 3.945525 2.978959 3.325926 4.434808 12 O 4.856103 4.214765 3.079331 2.740433 3.729840 13 O 6.008147 4.924476 3.953588 4.497078 5.738886 14 C 4.212627 3.774409 2.480793 1.350869 2.440169 15 H 4.925606 4.228868 2.783365 2.156111 3.455090 16 H 4.865723 4.652520 3.477731 2.141164 2.695139 17 C 3.681232 2.446861 1.353294 2.484903 3.780565 18 H 4.046693 2.702827 2.142635 3.482448 4.660455 19 H 4.605626 3.452857 2.155472 2.794171 4.237835 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 S 5.070858 5.747222 4.263408 5.032438 6.041441 12 O 4.647642 5.846287 4.841407 4.064082 5.544929 13 O 6.369032 6.851916 5.006427 6.349132 7.375438 14 C 3.675876 5.300493 4.652402 2.635078 4.572934 15 H 4.608770 6.009771 4.934822 3.714454 5.565946 16 H 4.038313 5.926112 5.602636 2.429287 4.757740 17 C 4.225001 4.578832 2.644793 4.655928 5.310981 18 H 4.880052 4.766385 2.441441 5.608626 5.938470 19 H 4.934917 5.561404 3.711823 4.943750 6.017578 11 12 13 14 15 11 S 0.000000 12 O 1.427318 0.000000 13 O 1.420260 2.582841 0.000000 14 C 3.283211 2.339936 4.298076 0.000000 15 H 3.046529 2.311727 3.744613 1.081775 0.000000 16 H 4.014081 2.799237 5.050287 1.082341 1.800848 17 C 2.539295 3.065222 3.061234 2.932806 2.707413 18 H 2.983771 3.861984 3.169271 4.013104 3.733339 19 H 2.597801 2.952471 2.845570 2.725465 2.119756 16 17 18 19 16 H 0.000000 17 C 4.010130 0.000000 18 H 5.088503 1.081522 0.000000 19 H 3.752542 1.082686 1.795035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126393 0.6693478 0.5805758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994007561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.687414704845E-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 -0.000043756 -0.000153929 -0.000437758 2 6 0.000085559 0.000001114 -0.000059024 3 6 0.000540025 0.000130987 0.000641717 4 6 0.000828269 0.000207958 0.000732131 5 6 0.000719232 -0.000028027 0.000314435 6 6 0.000225434 -0.000175157 -0.000290867 7 1 -0.000032930 -0.000017261 -0.000075859 8 1 -0.000012106 0.000003667 -0.000022689 9 1 0.000080688 -0.000006428 0.000030885 10 1 0.000000794 -0.000029014 -0.000060729 11 16 -0.003719150 0.000573388 -0.003175618 12 8 -0.002404671 0.000170917 -0.002575125 13 8 -0.000363523 -0.001391056 -0.000306478 14 6 0.001980444 0.000560978 0.002170585 15 1 0.000120793 0.000060789 0.000052375 16 1 0.000279707 0.000005352 0.000365076 17 6 0.001472528 0.000045660 0.002331664 18 1 0.000152250 0.000008234 0.000279301 19 1 0.000090411 0.000031828 0.000085978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719150 RMS 0.001015425 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 = 0.008548414 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 = 1.88475 # 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 2.764437 -1.147169 -0.446912 2 6 0 1.619470 -1.557427 0.136283 3 6 0 0.646059 -0.606715 0.692475 4 6 0 0.959709 0.833768 0.563792 5 6 0 2.207667 1.199007 -0.119133 6 6 0 3.065638 0.269762 -0.586500 7 1 0 3.496632 -1.854963 -0.834947 8 1 0 1.381462 -2.615669 0.240210 9 1 0 2.410024 2.265678 -0.225136 10 1 0 3.996481 0.540337 -1.080719 11 16 0 -1.997008 -0.155129 -0.641136 12 8 0 -1.504415 1.182523 -0.634401 13 8 0 -3.220281 -0.689603 -0.158726 14 6 0 0.117462 1.800661 0.985302 15 1 0 -0.791461 1.619720 1.542927 16 1 0 0.289159 2.852872 0.799415 17 6 0 -0.504599 -1.057165 1.241391 18 1 0 -0.762509 -2.106279 1.289115 19 1 0 -1.179501 -0.444789 1.825377 --------------------------------------------------------------------- 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 S 4.867568 3.955975 2.994704 3.342446 4.448085 12 O 4.866796 4.226102 3.096209 2.762101 3.747709 13 O 6.009099 4.925784 3.959798 4.507218 5.747264 14 C 4.212767 3.775396 2.482060 1.349789 2.439410 15 H 4.925397 4.229125 2.783298 2.154767 3.454593 16 H 4.866277 4.654053 3.479591 2.140545 2.694378 17 C 3.680362 2.446058 1.352120 2.485753 3.781233 18 H 4.046360 2.702607 2.142134 3.483678 4.661548 19 H 4.605571 3.453295 2.154614 2.793301 4.237464 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 S 5.080738 5.753875 4.271427 5.045324 6.049696 12 O 4.660559 5.854657 4.849690 4.082102 5.556209 13 O 6.373080 6.850713 5.004490 6.359122 7.378651 14 C 3.675044 5.300536 4.653690 2.633864 4.572051 15 H 4.608042 6.009613 4.935300 3.713867 5.565337 16 H 4.037580 5.926443 5.604532 2.427462 4.756780 17 C 4.224750 4.577938 2.643582 4.656931 5.310737 18 H 4.880390 4.766034 2.440551 5.609985 5.938744 19 H 4.934465 5.561667 3.712682 4.943271 6.017198 11 12 13 14 15 11 S 0.000000 12 O 1.425485 0.000000 13 O 1.419429 2.583664 0.000000 14 C 3.307779 2.374030 4.318651 0.000000 15 H 3.061628 2.332424 3.758692 1.081585 0.000000 16 H 4.043490 2.839507 5.077729 1.082212 1.800337 17 C 2.566098 3.087787 3.077395 2.935934 2.709045 18 H 3.009459 3.881567 3.184943 4.016321 3.734747 19 H 2.614557 2.967191 2.856814 2.725782 2.119564 16 17 18 19 16 H 0.000000 17 C 4.014197 0.000000 18 H 5.093034 1.081405 0.000000 19 H 3.752883 1.082376 1.794996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993383 0.6659368 0.5787947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2030742984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.737371807577E-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 -0.000065656 -0.000152679 -0.000457799 2 6 0.000081446 0.000013930 -0.000038340 3 6 0.000553102 0.000146062 0.000648887 4 6 0.000837361 0.000193812 0.000728492 5 6 0.000734695 -0.000038819 0.000345482 6 6 0.000227436 -0.000180674 -0.000280204 7 1 -0.000037886 -0.000017429 -0.000080048 8 1 -0.000013177 0.000005255 -0.000019300 9 1 0.000083901 -0.000007530 0.000037985 10 1 0.000001698 -0.000029079 -0.000057848 11 16 -0.003574606 0.000547035 -0.002993892 12 8 -0.002278390 0.000190939 -0.002370151 13 8 -0.000329361 -0.001391723 -0.000309390 14 6 0.001823437 0.000477562 0.001972854 15 1 0.000115877 0.000052121 0.000065452 16 1 0.000248841 0.000001650 0.000321531 17 6 0.001363488 0.000134753 0.002139994 18 1 0.000138259 0.000016860 0.000256235 19 1 0.000089534 0.000037954 0.000090060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574606 RMS 0.000958116 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 = 0.007521019 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15403 # 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 2.763828 -1.148323 -0.450050 2 6 0 1.620161 -1.557343 0.135988 3 6 0 0.649590 -0.605834 0.697008 4 6 0 0.965192 0.835344 0.568822 5 6 0 2.212841 1.198719 -0.116768 6 6 0 3.067185 0.268623 -0.588366 7 1 0 3.493587 -1.856587 -0.841694 8 1 0 1.380382 -2.615317 0.238773 9 1 0 2.416924 2.265158 -0.221776 10 1 0 3.996910 0.537983 -1.085409 11 16 0 -2.005848 -0.153612 -0.648585 12 8 0 -1.515887 1.183288 -0.646012 13 8 0 -3.222015 -0.696768 -0.160266 14 6 0 0.129725 1.803403 0.998213 15 1 0 -0.783915 1.622686 1.547840 16 1 0 0.308339 2.856172 0.823018 17 6 0 -0.495389 -1.056026 1.255467 18 1 0 -0.752449 -2.104989 1.308345 19 1 0 -1.173446 -0.440488 1.831905 --------------------------------------------------------------------- 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 3.961046 3.466442 2.134887 11 S 4.876339 3.966606 3.011059 3.359642 4.461947 12 O 4.877578 4.237615 3.113511 2.784356 3.766132 13 O 6.009841 4.926968 3.966423 4.517924 5.756077 14 C 4.212915 3.776168 2.483024 1.348895 2.438892 15 H 4.925092 4.229124 2.783011 2.153545 3.454158 16 H 4.866837 4.655320 3.481065 2.140050 2.693969 17 C 3.679647 2.445424 1.351119 2.486375 3.781721 18 H 4.046155 2.702520 2.141708 3.484644 4.662444 19 H 4.605484 3.453656 2.153785 2.792293 4.236894 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 S 5.090931 5.760313 4.279481 5.059005 6.058236 12 O 4.673808 5.862931 4.858047 4.100906 5.567802 13 O 6.377247 6.849002 5.002212 6.369806 7.381963 14 C 3.674432 5.300599 4.654673 2.633035 4.571421 15 H 4.607367 6.009346 4.935434 3.713446 5.564788 16 H 4.037157 5.926817 5.606051 2.426318 4.756222 17 C 4.224493 4.577216 2.642644 4.657690 5.310491 18 H 4.880692 4.765836 2.439956 5.611095 5.939004 19 H 4.933914 5.561895 3.713488 4.942559 6.016703 11 12 13 14 15 11 S 0.000000 12 O 1.423857 0.000000 13 O 1.418638 2.584846 0.000000 14 C 3.332045 2.407501 4.339020 0.000000 15 H 3.077765 2.354111 3.773834 1.081428 0.000000 16 H 4.071839 2.878262 5.104276 1.082090 1.799965 17 C 2.592538 3.109914 3.093195 2.938245 2.710024 18 H 3.034544 3.900655 3.199790 4.018699 3.735493 19 H 2.632114 2.982278 2.868982 2.725499 2.118753 16 17 18 19 16 H 0.000000 17 C 4.017248 0.000000 18 H 5.096463 1.081295 0.000000 19 H 3.752533 1.082096 1.794970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863384 0.6624805 0.5769823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091453825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.783978061480E-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 -0.000085397 -0.000149400 -0.000466965 2 6 0.000076129 0.000023428 -0.000019439 3 6 0.000555917 0.000155900 0.000644564 4 6 0.000833132 0.000179496 0.000714277 5 6 0.000738267 -0.000047103 0.000366808 6 6 0.000225140 -0.000182384 -0.000264639 7 1 -0.000041943 -0.000016981 -0.000082169 8 1 -0.000013823 0.000006442 -0.000015894 9 1 0.000085713 -0.000008539 0.000043561 10 1 0.000002519 -0.000028789 -0.000054096 11 16 -0.003386809 0.000508451 -0.002785524 12 8 -0.002149737 0.000204034 -0.002154880 13 8 -0.000290616 -0.001365592 -0.000308406 14 6 0.001666717 0.000408495 0.001772300 15 1 0.000110180 0.000044814 0.000073657 16 1 0.000219426 0.000000382 0.000278583 17 6 0.001245311 0.000202188 0.001936917 18 1 0.000122967 0.000023171 0.000230414 19 1 0.000086905 0.000041986 0.000090929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386809 RMS 0.000894406 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 = 0.006716959 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 = 2.42331 # 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 2.763060 -1.149516 -0.453482 2 6 0 1.620832 -1.557195 0.135816 3 6 0 0.653439 -0.604786 0.701819 4 6 0 0.971092 0.836890 0.574108 5 6 0 2.218383 1.198374 -0.114065 6 6 0 3.068847 0.267355 -0.590265 7 1 0 3.490056 -1.858342 -0.849129 8 1 0 1.379177 -2.614865 0.237501 9 1 0 2.424480 2.264553 -0.217729 10 1 0 3.997448 0.535462 -1.090135 11 16 0 -2.014845 -0.152108 -0.656044 12 8 0 -1.527563 1.184218 -0.657369 13 8 0 -3.223684 -0.704321 -0.161907 14 6 0 0.141766 1.805967 1.010703 15 1 0 -0.775785 1.625536 1.553615 16 1 0 0.326614 2.859097 0.845118 17 6 0 -0.486381 -1.054368 1.269178 18 1 0 -0.742844 -2.103113 1.326940 19 1 0 -1.166954 -0.435805 1.838907 --------------------------------------------------------------------- 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 S 4.885103 3.977368 3.027944 3.377456 4.476356 12 O 4.888490 4.249339 3.131245 2.807213 3.785167 13 O 6.010352 4.928019 3.973413 4.529149 5.765295 14 C 4.213063 3.776761 2.483737 1.348150 2.438567 15 H 4.924711 4.228913 2.782548 2.152435 3.453790 16 H 4.867403 4.656366 3.482217 2.139655 2.693849 17 C 3.679059 2.444932 1.350262 2.486806 3.782056 18 H 4.046062 2.702549 2.141347 3.485391 4.663172 19 H 4.605371 3.453953 2.152987 2.791184 4.236171 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491766 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 S 5.101392 5.766493 4.287538 5.073458 6.067030 12 O 4.687443 5.871153 4.866514 4.120564 5.579778 13 O 6.381504 6.846776 4.999604 6.381151 7.385352 14 C 3.673994 5.300677 4.655404 2.632514 4.570994 15 H 4.606742 6.008992 4.935283 3.713179 5.564300 16 H 4.036991 5.927231 5.607259 2.425730 4.755997 17 C 4.224231 4.576641 2.641934 4.658244 5.310239 18 H 4.880962 4.765777 2.439619 5.611992 5.939251 19 H 4.933287 5.562094 3.714241 4.941668 6.016120 11 12 13 14 15 11 S 0.000000 12 O 1.422397 0.000000 13 O 1.417887 2.586289 0.000000 14 C 3.356051 2.440430 4.359222 0.000000 15 H 3.094816 2.376633 3.789916 1.081299 0.000000 16 H 4.099180 2.915589 5.129978 1.081975 1.799701 17 C 2.618541 3.131599 3.108596 2.939880 2.710451 18 H 3.058862 3.919160 3.213698 4.020380 3.735679 19 H 2.650317 2.997650 2.881925 2.724741 2.117435 16 17 18 19 16 H 0.000000 17 C 4.019452 0.000000 18 H 5.098963 1.081192 0.000000 19 H 3.751632 1.081846 1.794964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736391 0.6589909 0.5751386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4179650638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.827117340293E-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 -0.000101669 -0.000144632 -0.000465750 2 6 0.000069932 0.000030366 -0.000003690 3 6 0.000549166 0.000161364 0.000629807 4 6 0.000817764 0.000165974 0.000691687 5 6 0.000732164 -0.000053563 0.000378995 6 6 0.000219835 -0.000181064 -0.000245731 7 1 -0.000044977 -0.000016064 -0.000082263 8 1 -0.000014168 0.000007307 -0.000012759 9 1 0.000086253 -0.000009514 0.000047531 10 1 0.000003223 -0.000028223 -0.000049872 11 16 -0.003174643 0.000461389 -0.002567852 12 8 -0.002025897 0.000211957 -0.001942387 13 8 -0.000250654 -0.001319940 -0.000304019 14 6 0.001519148 0.000354382 0.001580218 15 1 0.000104136 0.000039145 0.000077749 16 1 0.000193089 0.000000696 0.000238925 17 6 0.001126517 0.000249013 0.001735801 18 1 0.000107730 0.000027289 0.000204128 19 1 0.000083051 0.000044119 0.000089480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174643 RMS 0.000828891 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 = 0.006100881 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 = 2.69259 # 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 2.762134 -1.150748 -0.457169 2 6 0 1.621478 -1.556989 0.135757 3 6 0 0.657566 -0.603584 0.706874 4 6 0 0.977376 0.838419 0.579628 5 6 0 2.224282 1.197971 -0.111044 6 6 0 3.070621 0.265965 -0.592176 7 1 0 3.486065 -1.860215 -0.857170 8 1 0 1.377849 -2.614321 0.236389 9 1 0 2.432677 2.263859 -0.213031 10 1 0 3.998103 0.532775 -1.094860 11 16 0 -2.023955 -0.150640 -0.663494 12 8 0 -1.539500 1.185304 -0.668454 13 8 0 -3.225274 -0.712216 -0.163645 14 6 0 0.153644 1.808423 1.022773 15 1 0 -0.767138 1.628351 1.560098 16 1 0 0.344105 2.861753 0.865744 17 6 0 -0.477590 -1.052258 1.282486 18 1 0 -0.733742 -2.100722 1.344769 19 1 0 -1.160106 -0.430800 1.846291 --------------------------------------------------------------------- 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 1.347743 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 S 4.893817 3.988208 3.045262 3.395818 4.491267 12 O 4.899576 4.261304 3.149404 2.830672 3.804856 13 O 6.010618 4.928924 3.980710 4.540836 5.774881 14 C 4.213211 3.777213 2.484252 1.347524 2.438388 15 H 4.924279 4.228549 2.781961 2.151429 3.453482 16 H 4.867970 4.657236 3.483110 2.139340 2.693947 17 C 3.678575 2.444551 1.349525 2.487085 3.782270 18 H 4.046057 2.702669 2.141044 3.485960 4.663762 19 H 4.605239 3.454192 2.152222 2.790015 4.235344 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 S 5.112079 5.772389 4.295554 5.088644 6.076045 12 O 4.701512 5.879380 4.875122 4.141121 5.592197 13 O 6.385826 6.844045 4.996676 6.393111 7.388798 14 C 3.673689 5.300766 4.655936 2.632228 4.570724 15 H 4.606167 6.008578 4.934920 3.713041 5.563867 16 H 4.037021 5.927675 5.608217 2.425565 4.756029 17 C 4.223963 4.576186 2.641403 4.658632 5.309984 18 H 4.881202 4.765831 2.439488 5.612710 5.939482 19 H 4.932611 5.562269 3.714937 4.940656 6.015477 11 12 13 14 15 11 S 0.000000 12 O 1.421080 0.000000 13 O 1.417174 2.587904 0.000000 14 C 3.379846 2.472905 4.379303 0.000000 15 H 3.112677 2.399850 3.806833 1.081196 0.000000 16 H 4.125626 2.951646 5.154936 1.081867 1.799520 17 C 2.644049 3.152856 3.123571 2.940987 2.710456 18 H 3.082302 3.937039 3.226607 4.021511 3.735434 19 H 2.669034 3.013250 2.895506 2.723645 2.115758 16 17 18 19 16 H 0.000000 17 C 4.020987 0.000000 18 H 5.100723 1.081097 0.000000 19 H 3.750337 1.081626 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612360 0.6554792 0.5732633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297136051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.866854603260E-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 -0.000113718 -0.000138800 -0.000455164 2 6 0.000062911 0.000035442 0.000008093 3 6 0.000534096 0.000163419 0.000606015 4 6 0.000793575 0.000153679 0.000662551 5 6 0.000718284 -0.000058661 0.000382811 6 6 0.000212761 -0.000177496 -0.000224615 7 1 -0.000046939 -0.000014836 -0.000080502 8 1 -0.000014340 0.000007931 -0.000010101 9 1 0.000085665 -0.000010476 0.000049926 10 1 0.000003827 -0.000027457 -0.000045430 11 16 -0.002952391 0.000409596 -0.002352510 12 8 -0.001910063 0.000216020 -0.001740794 13 8 -0.000211667 -0.001261229 -0.000296740 14 6 0.001385049 0.000313504 0.001403320 15 1 0.000098100 0.000035026 0.000078708 16 1 0.000170427 0.000001823 0.000203913 17 6 0.001012561 0.000278245 0.001545108 18 1 0.000093415 0.000029579 0.000178928 19 1 0.000078447 0.000044689 0.000086484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952391 RMS 0.000764566 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 = 0.005658972 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96187 # 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 2.761061 -1.152018 -0.461065 2 6 0 1.622089 -1.556728 0.135794 3 6 0 0.661927 -0.602240 0.712128 4 6 0 0.984008 0.839945 0.585352 5 6 0 2.230522 1.197512 -0.107735 6 6 0 3.072504 0.264459 -0.594076 7 1 0 3.481657 -1.862195 -0.865710 8 1 0 1.376391 -2.613690 0.235418 9 1 0 2.441484 2.263073 -0.207745 10 1 0 3.998883 0.529923 -1.099547 11 16 0 -2.033142 -0.149227 -0.670915 12 8 0 -1.551750 1.186538 -0.679251 13 8 0 -3.226772 -0.720409 -0.165474 14 6 0 0.165416 1.810834 1.034437 15 1 0 -0.758030 1.631210 1.567154 16 1 0 0.360960 2.864231 0.884982 17 6 0 -0.469026 -1.049763 1.295364 18 1 0 -0.725162 -2.097888 1.361748 19 1 0 -1.152971 -0.425537 1.853984 --------------------------------------------------------------------- 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 S 4.902449 3.999069 3.062911 3.414653 4.506629 12 O 4.910885 4.273531 3.167969 2.854718 3.825223 13 O 6.010640 4.929670 3.988248 4.552923 5.784791 14 C 4.213358 3.777556 2.484619 1.346995 2.438315 15 H 4.923822 4.228086 2.781303 2.150519 3.453229 16 H 4.868530 4.657962 3.483803 2.139090 2.694198 17 C 3.678173 2.444254 1.348886 2.487251 3.782392 18 H 4.046118 2.702852 2.140790 3.486390 4.664237 19 H 4.605092 3.454379 2.151491 2.788826 4.234460 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 S 5.122954 5.777994 4.303479 5.104507 6.085252 12 O 4.716059 5.887676 4.883888 4.162591 5.605116 13 O 6.390191 6.840835 4.993429 6.405628 7.392288 14 C 3.673485 5.300864 4.656318 2.632113 4.570568 15 H 4.605639 6.008132 4.934414 3.713005 5.563484 16 H 4.037190 5.928135 5.608980 2.425700 4.756242 17 C 4.223695 4.575826 2.641006 4.658893 5.309728 18 H 4.881414 4.765968 2.439507 5.613282 5.939694 19 H 4.931910 5.562419 3.715567 4.939580 6.014803 11 12 13 14 15 11 S 0.000000 12 O 1.419886 0.000000 13 O 1.416500 2.589617 0.000000 14 C 3.403486 2.505021 4.399309 0.000000 15 H 3.131264 2.423646 3.824500 1.081113 0.000000 16 H 4.151321 2.986627 5.179279 1.081767 1.799400 17 C 2.669022 3.173711 3.138102 2.941702 2.710168 18 H 3.104804 3.954286 3.238503 4.022234 3.734895 19 H 2.688152 3.029042 2.909606 2.722344 2.113873 16 17 18 19 16 H 0.000000 17 C 4.022019 0.000000 18 H 5.101920 1.081008 0.000000 19 H 3.748804 1.081432 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491237 0.6519552 0.5713564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6444719698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.903360473126E-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 -0.000121304 -0.000132265 -0.000436677 2 6 0.000055059 0.000039167 0.000015654 3 6 0.000512350 0.000162947 0.000574986 4 6 0.000762836 0.000142738 0.000628520 5 6 0.000698263 -0.000062652 0.000379157 6 6 0.000204979 -0.000172391 -0.000202111 7 1 -0.000047849 -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 16 -0.002730515 0.000356527 -0.002146806 12 8 -0.001803079 0.000217109 -0.001554710 13 8 -0.000174881 -0.001194865 -0.000287130 14 6 0.001265787 0.000283049 0.001244983 15 1 0.000092316 0.000032154 0.000077526 16 1 0.000151386 0.000003195 0.000173963 17 6 0.000906644 0.000293715 0.001369635 18 1 0.000080487 0.000030499 0.000155753 19 1 0.000073494 0.000044098 0.000082549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730515 RMS 0.000703279 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 = 0.005379935 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 = 3.23116 # 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 2.759857 -1.153322 -0.465113 2 6 0 1.622650 -1.556417 0.135901 3 6 0 0.666470 -0.600766 0.717524 4 6 0 0.990947 0.841475 0.591240 5 6 0 2.237076 1.196995 -0.104175 6 6 0 3.074500 0.262844 -0.595938 7 1 0 3.476890 -1.864271 -0.874621 8 1 0 1.374790 -2.612976 0.234550 9 1 0 2.450854 2.262191 -0.201953 10 1 0 3.999801 0.526910 -1.104152 11 16 0 -2.042371 -0.147884 -0.678296 12 8 0 -1.564353 1.187915 -0.689754 13 8 0 -3.228166 -0.728861 -0.167382 14 6 0 0.177139 1.813250 1.045725 15 1 0 -0.748499 1.634184 1.574678 16 1 0 0.377336 2.866606 0.902963 17 6 0 -0.460694 -1.046942 1.307800 18 1 0 -0.717104 -2.094678 1.377844 19 1 0 -1.145607 -0.420071 1.861929 --------------------------------------------------------------------- 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 2.466861 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 S 4.910981 4.009894 3.080785 3.433885 4.522386 12 O 4.922463 4.286029 3.186908 2.879327 3.846277 13 O 6.010426 4.930237 3.995956 4.565345 5.794979 14 C 4.213503 3.777821 2.484881 1.346546 2.438315 15 H 4.923362 4.227571 2.780621 2.149700 3.453019 16 H 4.869072 4.658575 3.484345 2.138889 2.694543 17 C 3.677837 2.444020 1.348332 2.487336 3.782445 18 H 4.046220 2.703071 2.140578 3.486715 4.664619 19 H 4.604935 3.454518 2.150799 2.787653 4.233557 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 S 5.133989 5.783318 4.311259 5.120980 6.094632 12 O 4.731122 5.896112 4.892818 4.184962 5.618582 13 O 6.394587 6.837186 4.989854 6.418634 7.395810 14 C 3.673352 5.300966 4.656592 2.632115 4.570491 15 H 4.605157 6.007675 4.933829 3.713041 5.563141 16 H 4.037447 5.928595 5.609591 2.426033 4.756569 17 C 4.223429 4.575539 2.640706 4.659059 5.309477 18 H 4.881597 4.766159 2.439626 5.613736 5.939884 19 H 4.931205 5.562543 3.716126 4.938489 6.014119 11 12 13 14 15 11 S 0.000000 12 O 1.418799 0.000000 13 O 1.415867 2.591366 0.000000 14 C 3.427027 2.536873 4.419283 0.000000 15 H 3.150518 2.447943 3.842851 1.081047 0.000000 16 H 4.176423 3.020746 5.203140 1.081675 1.799325 17 C 2.693433 3.194193 3.152180 2.942144 2.709704 18 H 3.126347 3.970920 3.249402 4.022670 3.734186 19 H 2.707584 3.045004 2.924124 2.720950 2.111912 16 17 18 19 16 H 0.000000 17 C 4.022692 0.000000 18 H 5.102711 1.080927 0.000000 19 H 3.747161 1.081263 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372968 0.6484275 0.5694184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2622800643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.936860818672E-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 -0.000124626 -0.000125331 -0.000412059 2 6 0.000046426 0.000041881 0.000019230 3 6 0.000485750 0.000160647 0.000538755 4 6 0.000727635 0.000133120 0.000591190 5 6 0.000673497 -0.000065648 0.000369092 6 6 0.000197273 -0.000166360 -0.000178898 7 1 -0.000047784 -0.000012018 -0.000072658 8 1 -0.000014579 0.000008719 -0.000006612 9 1 0.000081718 -0.000012263 0.000050481 10 1 0.000004929 -0.000025592 -0.000036456 11 16 -0.002516243 0.000305027 -0.001954916 12 8 -0.001704528 0.000215897 -0.001386292 13 8 -0.000140902 -0.001125133 -0.000275747 14 6 0.001160977 0.000260024 0.001106202 15 1 0.000086927 0.000030157 0.000075055 16 1 0.000135559 0.000004463 0.000148893 17 6 0.000810339 0.000299199 0.001211580 18 1 0.000069119 0.000030486 0.000135054 19 1 0.000068511 0.000042724 0.000078106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516243 RMS 0.000646075 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 = 0.005244952 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 = 3.50045 # 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 2.758546 -1.154657 -0.469251 2 6 0 1.623145 -1.556055 0.136049 3 6 0 0.671149 -0.599170 0.723006 4 6 0 0.998152 0.843017 0.597250 5 6 0 2.243914 1.196420 -0.100411 6 6 0 3.076613 0.261126 -0.597736 7 1 0 3.471828 -1.866432 -0.883766 8 1 0 1.373028 -2.612182 0.233738 9 1 0 2.460729 2.261212 -0.195755 10 1 0 4.000873 0.523740 -1.108631 11 16 0 -2.051614 -0.146624 -0.685625 12 8 0 -1.577336 1.189429 -0.699960 13 8 0 -3.229446 -0.737537 -0.169359 14 6 0 0.188862 1.815707 1.056677 15 1 0 -0.738572 1.637324 1.582600 16 1 0 0.393375 2.868934 0.919839 17 6 0 -0.452594 -1.043845 1.319795 18 1 0 -0.709551 -2.091151 1.393058 19 1 0 -1.138058 -0.414449 1.870079 --------------------------------------------------------------------- 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 S 4.919410 4.020634 3.098787 3.453438 4.538480 12 O 4.934353 4.298799 3.206182 2.904461 3.868004 13 O 6.009989 4.930607 4.003761 4.578037 5.805394 14 C 4.213644 3.778029 2.485070 1.346161 2.438362 15 H 4.922914 4.227042 2.779950 2.148964 3.452845 16 H 4.869588 4.659097 3.484773 2.138728 2.694941 17 C 3.677551 2.443830 1.347847 2.487365 3.782449 18 H 4.046345 2.703307 2.140400 3.486962 4.664925 19 H 4.604768 3.454615 2.150146 2.786522 4.232665 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 S 5.145163 5.788386 4.318840 5.137984 6.104172 12 O 4.746729 5.904755 4.901906 4.208195 5.632634 13 O 6.399001 6.833144 4.985935 6.432050 7.399362 14 C 3.673270 5.301070 4.656789 2.632193 4.570466 15 H 4.604717 6.007224 4.933212 3.713126 5.562834 16 H 4.037755 5.929044 5.610087 2.426485 4.756959 17 C 4.223171 4.575305 2.640472 4.659156 5.309231 18 H 4.881752 4.766378 2.439801 5.614095 5.940050 19 H 4.930513 5.562640 3.716610 4.937417 6.013444 11 12 13 14 15 11 S 0.000000 12 O 1.417809 0.000000 13 O 1.415272 2.593106 0.000000 14 C 3.450521 2.568552 4.439262 0.000000 15 H 3.170394 2.472695 3.861836 1.080995 0.000000 16 H 4.201080 3.054209 5.226644 1.081589 1.799283 17 C 2.717275 3.214338 3.165803 2.942403 2.709154 18 H 3.146942 3.986976 3.259338 4.022915 3.733403 19 H 2.727258 3.061125 2.938979 2.719547 2.109977 16 17 18 19 16 H 0.000000 17 C 4.023116 0.000000 18 H 5.103217 1.080854 0.000000 19 H 3.745509 1.081117 1.795132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257510 0.6449034 0.5674503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8831743233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.967604110184E-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 -0.000124176 -0.000118252 -0.000383189 2 6 0.000037218 0.000043786 0.000019463 3 6 0.000456071 0.000157060 0.000499406 4 6 0.000689775 0.000124669 0.000552038 5 6 0.000645208 -0.000067698 0.000353842 6 6 0.000190097 -0.000159886 -0.000155631 7 1 -0.000046878 -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 16 -0.002314218 0.000257234 -0.001778824 12 8 -0.001613498 0.000212811 -0.001236025 13 8 -0.000109827 -0.001055135 -0.000263161 14 6 0.001069261 0.000241858 0.000986355 15 1 0.000081997 0.000028691 0.000071945 16 1 0.000122424 0.000005452 0.000128207 17 6 0.000724119 0.000297885 0.001071312 18 1 0.000059292 0.000029903 0.000116946 19 1 0.000063702 0.000040895 0.000073504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314218 RMS 0.000593438 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 = 0.005230981 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 = 3.76975 # 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 2.757155 -1.156023 -0.473420 2 6 0 1.623561 -1.555643 0.136209 3 6 0 0.675919 -0.597460 0.728515 4 6 0 1.005585 0.844576 0.603338 5 6 0 2.251001 1.195787 -0.096493 6 6 0 3.078849 0.259310 -0.599440 7 1 0 3.466541 -1.868672 -0.893013 8 1 0 1.371083 -2.611308 0.232929 9 1 0 2.471039 2.260134 -0.189260 10 1 0 4.002116 0.520417 -1.112936 11 16 0 -2.060851 -0.145454 -0.692897 12 8 0 -1.590716 1.191073 -0.709877 13 8 0 -3.230600 -0.746407 -0.171393 14 6 0 0.200626 1.818230 1.067341 15 1 0 -0.728263 1.640657 1.590880 16 1 0 0.409201 2.871250 0.935770 17 6 0 -0.444721 -1.040512 1.331357 18 1 0 -0.702480 -2.087354 1.407418 19 1 0 -1.130356 -0.408701 1.878401 --------------------------------------------------------------------- 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 S 4.927738 4.031246 3.116831 3.473243 4.554853 12 O 4.946590 4.311831 3.225749 2.930081 3.890379 13 O 6.009344 4.930757 4.011597 4.590937 5.815985 14 C 4.213782 3.778197 2.485209 1.345830 2.438438 15 H 4.922488 4.226521 2.779311 2.148304 3.452702 16 H 4.870075 4.659544 3.485118 2.138596 2.695361 17 C 3.677305 2.443671 1.347422 2.487359 3.782421 18 H 4.046480 2.703544 2.140251 3.487153 4.665170 19 H 4.604594 3.454673 2.149533 2.785450 4.231803 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 S 5.156461 5.793237 4.326173 5.155437 6.113868 12 O 4.762900 5.913664 4.911135 4.232232 5.647300 13 O 6.403425 6.828757 4.981649 6.445797 7.402941 14 C 3.673222 5.301173 4.656933 2.632318 4.570476 15 H 4.604316 6.006788 4.932595 3.713244 5.562557 16 H 4.038084 5.929472 5.610495 2.427000 4.757378 17 C 4.222921 4.575111 2.640282 4.659205 5.308995 18 H 4.881881 4.766607 2.440003 5.614379 5.940191 19 H 4.929842 5.562707 3.717022 4.936390 6.012788 11 12 13 14 15 11 S 0.000000 12 O 1.416905 0.000000 13 O 1.414718 2.594806 0.000000 14 C 3.474014 2.600142 4.459276 0.000000 15 H 3.190866 2.497887 3.881414 1.080953 0.000000 16 H 4.225425 3.087202 5.249896 1.081511 1.799265 17 C 2.740550 3.234179 3.178974 2.942547 2.708583 18 H 3.166618 4.002497 3.268359 4.023038 3.732611 19 H 2.747125 3.077400 2.954103 2.718189 2.108131 16 17 18 19 16 H 0.000000 17 C 4.023377 0.000000 18 H 5.103532 1.080787 0.000000 19 H 3.743911 1.080989 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144822 0.6413886 0.5654537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072091251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.995841059216E-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 -0.000120655 -0.000111214 -0.000351894 2 6 0.000027729 0.000045021 0.000017227 3 6 0.000424917 0.000152558 0.000458865 4 6 0.000650732 0.000117192 0.000512435 5 6 0.000614453 -0.000068849 0.000334723 6 6 0.000183597 -0.000153327 -0.000132967 7 1 -0.000045290 -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 16 -0.002126985 0.000214510 -0.001619081 12 8 -0.001528963 0.000208204 -0.001103302 13 8 -0.000081530 -0.000986945 -0.000249886 14 6 0.000988912 0.000226619 0.000883823 15 1 0.000077534 0.000027495 0.000068626 16 1 0.000111451 0.000006106 0.000111266 17 6 0.000647722 0.000292193 0.000948124 18 1 0.000050891 0.000029004 0.000101329 19 1 0.000059200 0.000038835 0.000068924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126985 RMS 0.000545476 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 = 0.005308702 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03905 # 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 2.755709 -1.157416 -0.477565 2 6 0 1.623882 -1.555184 0.136353 3 6 0 0.680738 -0.595645 0.734003 4 6 0 1.013207 0.846152 0.609464 5 6 0 2.258299 1.195098 -0.092473 6 6 0 3.081214 0.257401 -0.601029 7 1 0 3.461096 -1.870982 -0.902242 8 1 0 1.368936 -2.610357 0.232073 9 1 0 2.481711 2.258958 -0.182578 10 1 0 4.003547 0.516946 -1.117025 11 16 0 -2.070067 -0.144373 -0.700109 12 8 0 -1.604497 1.192843 -0.719515 13 8 0 -3.231619 -0.755448 -0.173471 14 6 0 0.212464 1.820828 1.077766 15 1 0 -0.717582 1.644195 1.599501 16 1 0 0.424913 2.873578 0.950908 17 6 0 -0.437069 -1.036975 1.342502 18 1 0 -0.695864 -2.083322 1.420970 19 1 0 -1.122526 -0.402852 1.886869 --------------------------------------------------------------------- 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 S 4.935979 4.041697 3.134845 3.493236 4.571450 12 O 4.959199 4.325112 3.245567 2.956138 3.913360 13 O 6.008506 4.930666 4.019401 4.603983 5.826697 14 C 4.213916 3.778336 2.485316 1.345544 2.438533 15 H 4.922090 4.226024 2.778717 2.147714 3.452583 16 H 4.870529 4.659932 3.485399 2.138488 2.695783 17 C 3.677089 2.443534 1.347047 2.487330 3.782369 18 H 4.046615 2.703774 2.140126 3.487303 4.665365 19 H 4.604414 3.454698 2.148961 2.784444 4.230983 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 S 5.167875 5.797913 4.333218 5.173251 6.123719 12 O 4.779642 5.922891 4.920483 4.256995 5.662597 13 O 6.407849 6.824072 4.976973 6.459789 7.406545 14 C 3.673198 5.301274 4.657040 2.632473 4.570506 15 H 4.603952 6.006374 4.932000 3.713383 5.562307 16 H 4.038419 5.929875 5.610833 2.427543 4.757802 17 C 4.222681 4.574946 2.640120 4.659220 5.308767 18 H 4.881985 4.766835 2.440213 5.614601 5.940309 19 H 4.929199 5.562745 3.717366 4.935420 6.012157 11 12 13 14 15 11 S 0.000000 12 O 1.416079 0.000000 13 O 1.414201 2.596445 0.000000 14 C 3.497542 2.631717 4.479341 0.000000 15 H 3.211915 2.523524 3.901551 1.080921 0.000000 16 H 4.249566 3.119886 5.272977 1.081439 1.799263 17 C 2.763273 3.253750 3.191699 2.942621 2.708027 18 H 3.185425 4.017530 3.276515 4.023087 3.731853 19 H 2.767146 3.093828 2.969444 2.716909 2.106409 16 17 18 19 16 H 0.000000 17 C 4.023529 0.000000 18 H 5.103719 1.080728 0.000000 19 H 3.742403 1.080879 1.795294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034856 0.6378880 0.5634305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1344637343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.102181247057E-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 -0.000114876 -0.000104383 -0.000319779 2 6 0.000018385 0.000045676 0.000013493 3 6 0.000393557 0.000147418 0.000418772 4 6 0.000611632 0.000110492 0.000473524 5 6 0.000582183 -0.000069177 0.000313089 6 6 0.000177666 -0.000146877 -0.000111590 7 1 -0.000043197 -0.000008313 -0.000055737 8 1 -0.000015203 0.000009343 -0.000005352 9 1 0.000071294 -0.000013933 0.000043851 10 1 0.000006713 -0.000022639 -0.000024066 11 16 -0.001955599 0.000177515 -0.001475378 12 8 -0.001449958 0.000202378 -0.000986840 13 8 -0.000055735 -0.000921770 -0.000236361 14 6 0.000918144 0.000213006 0.000796479 15 1 0.000073496 0.000026394 0.000065331 16 1 0.000102184 0.000006439 0.000097415 17 6 0.000580491 0.000283794 0.000840689 18 1 0.000043754 0.000027955 0.000087982 19 1 0.000055066 0.000036683 0.000064479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955599 RMS 0.000502054 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 = 0.005448720 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 = 4.30834 # 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 2.754234 -1.158834 -0.481640 2 6 0 1.624101 -1.554679 0.136460 3 6 0 0.685576 -0.593733 0.739428 4 6 0 1.020985 0.847746 0.615593 5 6 0 2.265772 1.194356 -0.088398 6 6 0 3.083709 0.255405 -0.602484 7 1 0 3.455553 -1.873357 -0.911349 8 1 0 1.366572 -2.609329 0.231130 9 1 0 2.492672 2.257690 -0.175812 10 1 0 4.005176 0.513332 -1.120867 11 16 0 -2.079249 -0.143380 -0.707259 12 8 0 -1.618675 1.194731 -0.728888 13 8 0 -3.232490 -0.764638 -0.175583 14 6 0 0.224397 1.823503 1.088001 15 1 0 -0.706535 1.647932 1.608459 16 1 0 0.440584 2.875927 0.965394 17 6 0 -0.429628 -1.033259 1.353252 18 1 0 -0.689673 -2.079085 1.433771 19 1 0 -1.114587 -0.396915 1.895463 --------------------------------------------------------------------- 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 S 4.944149 4.051966 3.152773 3.513363 4.588217 12 O 4.972195 4.338626 3.265597 2.982587 3.936896 13 O 6.007489 4.930316 4.027120 4.617119 5.837478 14 C 4.214045 3.778454 2.485401 1.345296 2.438638 15 H 4.921724 4.225560 2.778174 2.147185 3.452487 16 H 4.870952 4.660269 3.485631 2.138397 2.696195 17 C 3.676897 2.443412 1.346716 2.487288 3.782302 18 H 4.046746 2.703991 2.140021 3.487421 4.665519 19 H 4.604227 3.454695 2.148427 2.783508 4.230209 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 S 5.179396 5.802457 4.339949 5.191342 6.133724 12 O 4.796949 5.932473 4.929929 4.282399 5.678525 13 O 6.412262 6.819130 4.971888 6.473944 7.410168 14 C 3.673192 5.301371 4.657122 2.632644 4.570551 15 H 4.603624 6.005987 4.931438 3.713537 5.562082 16 H 4.038748 5.930252 5.611117 2.428092 4.758220 17 C 4.222451 4.574802 2.639979 4.659208 5.308550 18 H 4.882068 4.767054 2.440419 5.614774 5.940405 19 H 4.928584 5.562755 3.717651 4.934513 6.011553 11 12 13 14 15 11 S 0.000000 12 O 1.415323 0.000000 13 O 1.413720 2.598013 0.000000 14 C 3.521132 2.663334 4.499465 0.000000 15 H 3.233526 2.549623 3.922212 1.080896 0.000000 16 H 4.273587 3.152389 5.295944 1.081373 1.799274 17 C 2.785469 3.273083 3.203986 2.942651 2.707507 18 H 3.203418 4.032122 3.283857 4.023092 3.731146 19 H 2.787295 3.110411 2.984957 2.715718 2.104822 16 17 18 19 16 H 0.000000 17 C 4.023610 0.000000 18 H 5.103822 1.080675 0.000000 19 H 3.741000 1.080784 1.795385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927553 0.6344056 0.5613836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650411005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.104574237584E-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 -0.000107612 -0.000097841 -0.000288157 2 6 0.000009569 0.000045832 0.000009154 3 6 0.000363025 0.000141815 0.000380439 4 6 0.000573321 0.000104389 0.000436253 5 6 0.000549203 -0.000068792 0.000290144 6 6 0.000172049 -0.000140651 -0.000092043 7 1 -0.000040775 -0.000007372 -0.000050019 8 1 -0.000015390 0.000009479 -0.000005495 9 1 0.000067244 -0.000014102 0.000040619 10 1 0.000007266 -0.000021697 -0.000020533 11 16 -0.001799970 0.000146370 -0.001346906 12 8 -0.001375704 0.000195603 -0.000884984 13 8 -0.000032168 -0.000860173 -0.000222950 14 6 0.000855295 0.000200229 0.000722009 15 1 0.000069838 0.000025297 0.000062164 16 1 0.000094235 0.000006498 0.000086048 17 6 0.000521549 0.000273747 0.000747389 18 1 0.000037716 0.000026850 0.000076636 19 1 0.000051310 0.000034521 0.000060232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799970 RMS 0.000462887 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 = 0.005632749 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 = 4.57764 # 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 2.752750 -1.160276 -0.485607 2 6 0 1.624211 -1.554130 0.136517 3 6 0 0.690406 -0.591734 0.744762 4 6 0 1.028888 0.849357 0.621696 5 6 0 2.273381 1.193562 -0.084313 6 6 0 3.086333 0.253326 -0.603795 7 1 0 3.449965 -1.875790 -0.920253 8 1 0 1.363986 -2.608227 0.230072 9 1 0 2.503850 2.256332 -0.169054 10 1 0 4.007006 0.509583 -1.124446 11 16 0 -2.088393 -0.142467 -0.714350 12 8 0 -1.633236 1.196731 -0.738009 13 8 0 -3.233202 -0.773959 -0.177717 14 6 0 0.236438 1.826248 1.098087 15 1 0 -0.695132 1.651851 1.617756 16 1 0 0.456265 2.878299 0.979344 17 6 0 -0.422387 -1.029387 1.363631 18 1 0 -0.683876 -2.074669 1.445881 19 1 0 -1.106552 -0.390905 1.904166 --------------------------------------------------------------------- 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 2.134281 11 S 4.952264 4.062043 3.170579 3.533578 4.605105 12 O 4.985585 4.352355 3.285807 3.009380 3.960932 13 O 6.006301 4.929693 4.034708 4.630294 5.848274 14 C 4.214171 3.778556 2.485470 1.345080 2.438749 15 H 4.921390 4.225131 2.777680 2.146712 3.452410 16 H 4.871346 4.660567 3.485825 2.138320 2.696594 17 C 3.676725 2.443303 1.346421 2.487237 3.782223 18 H 4.046869 2.704193 2.139934 3.487516 4.665640 19 H 4.604037 3.454670 2.147931 2.782639 4.229484 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 S 5.191017 5.806911 4.346357 5.209633 6.143878 12 O 4.814806 5.942434 4.939455 4.308357 5.695071 13 O 6.416648 6.813964 4.966383 6.488181 7.413797 14 C 3.673198 5.301465 4.657185 2.632826 4.570606 15 H 4.603329 6.005628 4.930912 3.713700 5.561883 16 H 4.039068 5.930604 5.611357 2.428634 4.758625 17 C 4.222231 4.574674 2.639852 4.659177 5.308341 18 H 4.882131 4.767262 2.440617 5.614907 5.940481 19 H 4.928000 5.562740 3.717884 4.933670 6.010977 11 12 13 14 15 11 S 0.000000 12 O 1.414630 0.000000 13 O 1.413274 2.599507 0.000000 14 C 3.544800 2.695037 4.519640 0.000000 15 H 3.255683 2.576199 3.943358 1.080876 0.000000 16 H 4.297547 3.184805 5.318828 1.081312 1.799294 17 C 2.807170 3.292210 3.215847 2.942654 2.707029 18 H 3.220663 4.046322 3.290438 4.023070 3.730499 19 H 2.807554 3.127151 3.000601 2.714618 2.103366 16 17 18 19 16 H 0.000000 17 C 4.023644 0.000000 18 H 5.103868 1.080628 0.000000 19 H 3.739703 1.080703 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822827 0.6309449 0.5593158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990572641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.106783449761E-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 -0.000099600 -0.000091644 -0.000258013 2 6 0.000001655 0.000045557 0.000004971 3 6 0.000334022 0.000135865 0.000344765 4 6 0.000536368 0.000098711 0.000401286 5 6 0.000516192 -0.000067827 0.000266908 6 6 0.000166425 -0.000134660 -0.000074765 7 1 -0.000038182 -0.000006573 -0.000044610 8 1 -0.000015485 0.000009590 -0.000005691 9 1 0.000063125 -0.000014084 0.000037241 10 1 0.000007720 -0.000020779 -0.000017398 11 16 -0.001659355 0.000120805 -0.001232591 12 8 -0.001305535 0.000188138 -0.000795914 13 8 -0.000010558 -0.000802277 -0.000209946 14 6 0.000798896 0.000187872 0.000658163 15 1 0.000066486 0.000024154 0.000059132 16 1 0.000087300 0.000006339 0.000076642 17 6 0.000469990 0.000262690 0.000666587 18 1 0.000032621 0.000025732 0.000067020 19 1 0.000047914 0.000032391 0.000056213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659355 RMS 0.000427610 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 = 0.005848714 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 = 4.84695 # 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 2.751273 -1.161741 -0.489440 2 6 0 1.624215 -1.553540 0.136519 3 6 0 0.695211 -0.589657 0.749988 4 6 0 1.036890 0.850980 0.627756 5 6 0 2.281092 1.192719 -0.080253 6 6 0 3.089078 0.251171 -0.604962 7 1 0 3.444373 -1.878275 -0.928899 8 1 0 1.361182 -2.607054 0.228893 9 1 0 2.515179 2.254891 -0.162377 10 1 0 4.009029 0.505708 -1.127760 11 16 0 -2.097494 -0.141623 -0.721389 12 8 0 -1.648161 1.198836 -0.746896 13 8 0 -3.233740 -0.783392 -0.179865 14 6 0 0.248593 1.829053 1.108060 15 1 0 -0.683386 1.655929 1.627390 16 1 0 0.471984 2.880688 0.992856 17 6 0 -0.415333 -1.025380 1.373667 18 1 0 -0.678441 -2.070098 1.457362 19 1 0 -1.098433 -0.384833 1.912966 --------------------------------------------------------------------- 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 2.870241 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 S 4.960340 4.071932 3.188242 3.553845 4.622071 12 O 4.999362 4.366284 3.306170 3.036473 3.985409 13 O 6.004945 4.928788 4.042131 4.643458 5.859037 14 C 4.214292 3.778646 2.485526 1.344890 2.438865 15 H 4.921089 4.224738 2.777233 2.146290 3.452353 16 H 4.871713 4.660829 3.485988 2.138254 2.696975 17 C 3.676569 2.443204 1.346157 2.487180 3.782137 18 H 4.046985 2.704382 2.139860 3.487593 4.665734 19 H 4.603843 3.454627 2.147471 2.781834 4.228804 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 S 5.202727 5.811309 4.352450 5.228052 6.154169 12 O 4.833182 5.952784 4.949051 4.334780 5.712205 13 O 6.420986 6.808599 4.960457 6.502426 7.417412 14 C 3.673215 5.301556 4.657234 2.633014 4.570669 15 H 4.603067 6.005298 4.930424 3.713871 5.561710 16 H 4.039377 5.930933 5.611562 2.429162 4.759016 17 C 4.222020 4.574557 2.639736 4.659132 5.308140 18 H 4.882178 4.767456 2.440803 5.615006 5.940539 19 H 4.927444 5.562702 3.718074 4.932888 6.010428 11 12 13 14 15 11 S 0.000000 12 O 1.413995 0.000000 13 O 1.412860 2.600925 0.000000 14 C 3.568553 2.726850 4.539853 0.000000 15 H 3.278363 2.603259 3.964942 1.080861 0.000000 16 H 4.321484 3.217201 5.341643 1.081255 1.799319 17 C 2.828418 3.311161 3.227296 2.942640 2.706593 18 H 3.237233 4.060177 3.296313 4.023031 3.729908 19 H 2.827914 3.144053 3.016343 2.713603 2.102029 16 17 18 19 16 H 0.000000 17 C 4.023645 0.000000 18 H 5.103873 1.080586 0.000000 19 H 3.738508 1.080633 1.795574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720567 0.6275089 0.5572307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366327989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.108827081104E-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 -0.000091429 -0.000085820 -0.000230001 2 6 -0.000005070 0.000044903 0.000001489 3 6 0.000307021 0.000129645 0.000312336 4 6 0.000501123 0.000093325 0.000368990 5 6 0.000483698 -0.000066431 0.000244161 6 6 0.000160498 -0.000128849 -0.000060001 7 1 -0.000035553 -0.000005890 -0.000039623 8 1 -0.000015452 0.000009665 -0.000005839 9 1 0.000059035 -0.000013909 0.000033870 10 1 0.000008026 -0.000019880 -0.000014697 11 16 -0.001532599 0.000100334 -0.001131234 12 8 -0.001238909 0.000180218 -0.000717799 13 8 0.000009317 -0.000747944 -0.000197569 14 6 0.000747676 0.000175736 0.000602905 15 1 0.000063375 0.000022954 0.000056200 16 1 0.000081146 0.000006021 0.000068758 17 6 0.000424920 0.000250999 0.000596738 18 1 0.000028332 0.000024617 0.000058880 19 1 0.000044845 0.000030306 0.000052436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532599 RMS 0.000395820 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 = 0.006096315 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 = 5.11625 # 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 2.749815 -1.163225 -0.493123 2 6 0 1.624117 -1.552914 0.136471 3 6 0 0.699981 -0.587514 0.755101 4 6 0 1.044968 0.852611 0.633759 5 6 0 2.288873 1.191831 -0.076246 6 6 0 3.091931 0.248945 -0.605993 7 1 0 3.438807 -1.880807 -0.937252 8 1 0 1.358175 -2.605815 0.227599 9 1 0 2.526603 2.253373 -0.155837 10 1 0 4.011229 0.501716 -1.130824 11 16 0 -2.106551 -0.140837 -0.728386 12 8 0 -1.663428 1.201040 -0.755558 13 8 0 -3.234094 -0.792921 -0.182019 14 6 0 0.260857 1.831904 1.117947 15 1 0 -0.671317 1.660140 1.637353 16 1 0 0.487756 2.883086 1.006004 17 6 0 -0.408450 -1.021259 1.383393 18 1 0 -0.673334 -2.065393 1.468278 19 1 0 -1.090240 -0.378713 1.921852 --------------------------------------------------------------------- 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 S 4.968392 4.081645 3.205757 3.574136 4.639078 12 O 5.013515 4.380403 3.326668 3.063823 4.010266 13 O 6.003422 4.927600 4.049362 4.656569 5.869718 14 C 4.214411 3.778726 2.485572 1.344724 2.438983 15 H 4.920819 4.224379 2.776828 2.145912 3.452312 16 H 4.872056 4.661063 3.486124 2.138196 2.697338 17 C 3.676426 2.443112 1.345921 2.487119 3.782045 18 H 4.047092 2.704556 2.139799 3.487654 4.665805 19 H 4.603650 3.454572 2.147044 2.781089 4.228169 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 S 5.214511 5.815679 4.358251 5.246539 6.164582 12 O 4.852040 5.963522 4.958712 4.361586 5.729887 13 O 6.425249 6.803050 4.954120 6.516612 7.420985 14 C 3.673242 5.301644 4.657272 2.633205 4.570739 15 H 4.602837 6.004999 4.929971 3.714047 5.561563 16 H 4.039674 5.931242 5.611737 2.429673 4.759393 17 C 4.221817 4.574451 2.639629 4.659075 5.307947 18 H 4.882210 4.767636 2.440977 5.615077 5.940582 19 H 4.926917 5.562646 3.718227 4.932163 6.009906 11 12 13 14 15 11 S 0.000000 12 O 1.413411 0.000000 13 O 1.412474 2.602272 0.000000 14 C 3.592391 2.758783 4.560077 0.000000 15 H 3.301535 2.630795 3.986910 1.080849 0.000000 16 H 4.345417 3.249611 5.364382 1.081202 1.799347 17 C 2.849263 3.329969 3.238351 2.942613 2.706195 18 H 3.253208 4.073735 3.301538 4.022980 3.729368 19 H 2.848374 3.161121 3.032152 2.712666 2.100800 16 17 18 19 16 H 0.000000 17 C 4.023620 0.000000 18 H 5.103849 1.080549 0.000000 19 H 3.737404 1.080574 1.795669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620634 0.6240998 0.5551319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6778772942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.110721153449E-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 -0.000083529 -0.000080362 -0.000204481 2 6 -0.000010463 0.000043917 -0.000000965 3 6 0.000282270 0.000123203 0.000283400 4 6 0.000467772 0.000088107 0.000339514 5 6 0.000452098 -0.000064737 0.000222422 6 6 0.000154066 -0.000123167 -0.000047813 7 1 -0.000032990 -0.000005299 -0.000035111 8 1 -0.000015265 0.000009698 -0.000005871 9 1 0.000055046 -0.000013612 0.000030622 10 1 0.000008157 -0.000018991 -0.000012429 11 16 -0.001418399 0.000084360 -0.001041601 12 8 -0.001175376 0.000172047 -0.000648879 13 8 0.000027654 -0.000696895 -0.000185991 14 6 0.000700583 0.000163769 0.000554457 15 1 0.000060437 0.000021698 0.000053323 16 1 0.000075587 0.000005593 0.000062049 17 6 0.000385552 0.000238886 0.000536452 18 1 0.000024731 0.000023508 0.000051994 19 1 0.000042069 0.000028273 0.000048908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418399 RMS 0.000367113 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 = 0.006377594 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 = 5.38555 # 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 2.748383 -1.164728 -0.496650 2 6 0 1.623928 -1.552257 0.136386 3 6 0 0.704711 -0.585316 0.760107 4 6 0 1.053104 0.854243 0.639701 5 6 0 2.296695 1.190899 -0.072313 6 6 0 3.094876 0.246654 -0.606901 7 1 0 3.433287 -1.883378 -0.945297 8 1 0 1.354988 -2.604517 0.226212 9 1 0 2.538073 2.251785 -0.149474 10 1 0 4.013579 0.497621 -1.133665 11 16 0 -2.115567 -0.140093 -0.735353 12 8 0 -1.679010 1.203338 -0.764007 13 8 0 -3.234250 -0.802528 -0.184175 14 6 0 0.273221 1.834787 1.127764 15 1 0 -0.658951 1.664455 1.647625 16 1 0 0.503578 2.885484 1.018839 17 6 0 -0.401720 -1.017044 1.392842 18 1 0 -0.668519 -2.060577 1.478696 19 1 0 -1.081981 -0.372560 1.930819 --------------------------------------------------------------------- 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 S 4.976430 4.091205 3.223134 3.594434 4.656094 12 O 5.028024 4.394703 3.347288 3.091393 4.035446 13 O 6.001726 4.926129 4.056385 4.669589 5.880273 14 C 4.214527 3.778797 2.485610 1.344578 2.439103 15 H 4.920581 4.224052 2.776460 2.145574 3.452287 16 H 4.872378 4.661271 3.486237 2.138145 2.697684 17 C 3.676294 2.443028 1.345708 2.487056 3.781949 18 H 4.047191 2.704718 2.139748 3.487703 4.665857 19 H 4.603457 3.454507 2.146648 2.780399 4.227575 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 S 5.226355 5.820043 4.363800 5.265045 6.175092 12 O 4.871336 5.974636 4.968445 4.388699 5.748066 13 O 6.429410 6.797322 4.947392 6.530677 7.424483 14 C 3.673277 5.301731 4.657299 2.633397 4.570816 15 H 4.602637 6.004730 4.929552 3.714228 5.561440 16 H 4.039960 5.931532 5.611886 2.430165 4.759755 17 C 4.221621 4.574353 2.639531 4.659009 5.307760 18 H 4.882230 4.767804 2.441140 5.615126 5.940610 19 H 4.926416 5.562576 3.718351 4.931490 6.009410 11 12 13 14 15 11 S 0.000000 12 O 1.412873 0.000000 13 O 1.412116 2.603551 0.000000 14 C 3.616305 2.790829 4.580280 0.000000 15 H 3.325163 2.658781 4.009196 1.080839 0.000000 16 H 4.369351 3.282049 5.387024 1.081153 1.799377 17 C 2.869761 3.348666 3.249034 2.942575 2.705830 18 H 3.268673 4.087047 3.306176 4.022920 3.728873 19 H 2.868940 3.178362 3.048005 2.711798 2.099662 16 17 18 19 16 H 0.000000 17 C 4.023576 0.000000 18 H 5.103802 1.080516 0.000000 19 H 3.736382 1.080524 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522860 0.6207198 0.5530229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3228801665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.112479615934E-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 -0.000076193 -0.000075267 -0.000181582 2 6 -0.000014461 0.000042634 -0.000002264 3 6 0.000259827 0.000116559 0.000257985 4 6 0.000436362 0.000082985 0.000312789 5 6 0.000421674 -0.000062870 0.000202015 6 6 0.000147007 -0.000117544 -0.000038095 7 1 -0.000030561 -0.000004773 -0.000031084 8 1 -0.000014917 0.000009677 -0.000005754 9 1 0.000051201 -0.000013227 0.000027564 10 1 0.000008103 -0.000018105 -0.000010576 11 16 -0.001315429 0.000072296 -0.000962466 12 8 -0.001114560 0.000163791 -0.000587545 13 8 0.000044611 -0.000648818 -0.000175336 14 6 0.000656757 0.000151979 0.000511327 15 1 0.000057611 0.000020401 0.000050452 16 1 0.000070480 0.000005102 0.000056232 17 6 0.000351205 0.000226483 0.000484518 18 1 0.000021724 0.000022407 0.000046182 19 1 0.000039558 0.000026291 0.000045638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315429 RMS 0.000341105 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 = 0.006703393 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.65486 # 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 2.746977 -1.166248 -0.500020 2 6 0 1.623662 -1.551573 0.136279 3 6 0 0.709402 -0.583078 0.765019 4 6 0 1.061282 0.855869 0.645582 5 6 0 2.304533 1.189926 -0.068468 6 6 0 3.097891 0.244306 -0.607708 7 1 0 3.427822 -1.885982 -0.953035 8 1 0 1.351652 -2.603167 0.224766 9 1 0 2.549546 2.250131 -0.143315 10 1 0 4.016048 0.493434 -1.136323 11 16 0 -2.124544 -0.139376 -0.742309 12 8 0 -1.694882 1.205727 -0.772244 13 8 0 -3.234195 -0.812199 -0.186331 14 6 0 0.285666 1.837685 1.137518 15 1 0 -0.646324 1.668844 1.658175 16 1 0 0.519437 2.887868 1.031395 17 6 0 -0.395122 -1.012756 1.402056 18 1 0 -0.663956 -2.055674 1.488684 19 1 0 -1.073657 -0.366391 1.939869 --------------------------------------------------------------------- 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 S 4.984465 4.100643 3.240396 3.614726 4.673096 12 O 5.042865 4.409179 3.368024 3.119146 4.060895 13 O 5.999848 4.924381 4.063191 4.682483 5.890662 14 C 4.214641 3.778860 2.485639 1.344450 2.439224 15 H 4.920371 4.223753 2.776125 2.145272 3.452276 16 H 4.872681 4.661457 3.486331 2.138099 2.698012 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.047281 2.704868 2.139706 3.487742 4.665893 19 H 4.603268 3.454435 2.146281 2.779759 4.227020 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 S 5.238240 5.824415 4.369147 5.283527 6.185675 12 O 4.891020 5.986105 4.978261 4.416051 5.766684 13 O 6.433434 6.791415 4.940300 6.544569 7.427866 14 C 3.673319 5.301816 4.657318 2.633590 4.570898 15 H 4.602464 6.004488 4.929163 3.714411 5.561342 16 H 4.040235 5.931805 5.612013 2.430637 4.760105 17 C 4.221433 4.574263 2.639439 4.658935 5.307579 18 H 4.882239 4.767959 2.441293 5.615155 5.940627 19 H 4.925942 5.562496 3.718449 4.930866 6.008939 11 12 13 14 15 11 S 0.000000 12 O 1.412377 0.000000 13 O 1.411781 2.604766 0.000000 14 C 3.640279 2.822965 4.600422 0.000000 15 H 3.349196 2.687171 4.031731 1.080831 0.000000 16 H 4.393275 3.314502 5.409538 1.081108 1.799408 17 C 2.889982 3.367288 3.259376 2.942528 2.705491 18 H 3.283724 4.100164 3.310292 4.022852 3.728414 19 H 2.889633 3.195784 3.063886 2.710992 2.098606 16 17 18 19 16 H 0.000000 17 C 4.023515 0.000000 18 H 5.103737 1.080487 0.000000 19 H 3.735434 1.080482 1.795856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427059 0.6173702 0.5509074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717019203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.114114525928E-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=6.12D-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 -0.000069565 -0.000070520 -0.000161255 2 6 -0.000017120 0.000041081 -0.000002427 3 6 0.000239657 0.000109742 0.000235928 4 6 0.000406851 0.000077878 0.000288619 5 6 0.000392572 -0.000060926 0.000183083 6 6 0.000139329 -0.000111933 -0.000030631 7 1 -0.000028312 -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 16 -0.001222475 0.000063521 -0.000892619 12 8 -0.001056148 0.000155632 -0.000532388 13 8 0.000060334 -0.000603398 -0.000165710 14 6 0.000615508 0.000140425 0.000472304 15 1 0.000054847 0.000019083 0.000047550 16 1 0.000065728 0.000004579 0.000051102 17 6 0.000321302 0.000213875 0.000439889 18 1 0.000019229 0.000021302 0.000041288 19 1 0.000037281 0.000024365 0.000042628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222475 RMS 0.000317447 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 = 0.007083521 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92416 # 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 2.745599 -1.167783 -0.503240 2 6 0 1.623335 -1.550871 0.136172 3 6 0 0.714062 -0.580811 0.769858 4 6 0 1.069488 0.857480 0.651404 5 6 0 2.312365 1.188913 -0.064718 6 6 0 3.100956 0.241907 -0.608434 7 1 0 3.422415 -1.888613 -0.960479 8 1 0 1.348200 -2.601774 0.223299 9 1 0 2.560990 2.248417 -0.137372 10 1 0 4.018601 0.489168 -1.138839 11 16 0 -2.133490 -0.138669 -0.749271 12 8 0 -1.711017 1.208205 -0.780269 13 8 0 -3.233917 -0.821917 -0.188488 14 6 0 0.298173 1.840584 1.147207 15 1 0 -0.633474 1.673281 1.668959 16 1 0 0.535311 2.890227 1.043687 17 6 0 -0.388631 -1.008419 1.411079 18 1 0 -0.659600 -2.050705 1.498316 19 1 0 -1.065266 -0.360223 1.949010 --------------------------------------------------------------------- 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 S 4.992506 4.109995 3.257575 3.635007 4.690065 12 O 5.058012 4.423829 3.388876 3.147047 4.086562 13 O 5.997774 4.922364 4.069778 4.695220 5.900847 14 C 4.214752 3.778916 2.485660 1.344336 2.439345 15 H 4.920186 4.223480 2.775818 2.145001 3.452277 16 H 4.872966 4.661623 3.486407 2.138057 2.698324 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.047365 2.705007 2.139671 3.487772 4.665917 19 H 4.603083 3.454359 2.145941 2.779165 4.226501 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 S 5.250152 5.828808 4.374351 5.301956 6.196303 12 O 4.911043 5.997907 4.988176 4.443580 5.785681 13 O 6.437289 6.785320 4.932875 6.558240 7.431092 14 C 3.673368 5.301900 4.657328 2.633782 4.570986 15 H 4.602317 6.004272 4.928800 3.714595 5.561264 16 H 4.040500 5.932063 5.612121 2.431090 4.760443 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.882238 4.768103 2.441436 5.615170 5.940632 19 H 4.925493 5.562408 3.718528 4.930286 6.008492 11 12 13 14 15 11 S 0.000000 12 O 1.411919 0.000000 13 O 1.411469 2.605921 0.000000 14 C 3.664295 2.855156 4.620460 0.000000 15 H 3.373582 2.715900 4.054433 1.080825 0.000000 16 H 4.417172 3.346939 5.431882 1.081065 1.799439 17 C 2.910002 3.385872 3.269411 2.942472 2.705174 18 H 3.298467 4.113140 3.313960 4.022778 3.727986 19 H 2.910483 3.213398 3.079790 2.710240 2.097620 16 17 18 19 16 H 0.000000 17 C 4.023441 0.000000 18 H 5.103657 1.080461 0.000000 19 H 3.734551 1.080446 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333029 0.6140522 0.5487886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243702397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.115636285374E-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 -0.000066089 -0.000143354 2 6 -0.000018560 0.000039282 -0.000001565 3 6 0.000221617 0.000102769 0.000216942 4 6 0.000379143 0.000072753 0.000266726 5 6 0.000364871 -0.000058969 0.000165645 6 6 0.000131110 -0.000106335 -0.000025100 7 1 -0.000026256 -0.000003841 -0.000024390 8 1 -0.000013794 0.000009442 -0.000005069 9 1 0.000044044 -0.000012322 0.000022150 10 1 0.000007491 -0.000016329 -0.000007934 11 16 -0.001138402 0.000057557 -0.000830934 12 8 -0.000999925 0.000147677 -0.000482224 13 8 0.000074920 -0.000560394 -0.000157169 14 6 0.000576306 0.000129178 0.000436424 15 1 0.000052109 0.000017761 0.000044611 16 1 0.000061245 0.000004053 0.000046490 17 6 0.000295366 0.000201126 0.000401671 18 1 0.000017182 0.000020189 0.000037189 19 1 0.000035223 0.000022495 0.000039891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138402 RMS 0.000295834 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 = 0.007537602 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 = 6.19347 # 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 2.744244 -1.169332 -0.506319 2 6 0 1.622964 -1.550157 0.136087 3 6 0 0.718699 -0.578530 0.774648 4 6 0 1.077710 0.859070 0.657170 5 6 0 2.320172 1.187860 -0.061071 6 6 0 3.104047 0.239462 -0.609104 7 1 0 3.417065 -1.891265 -0.967650 8 1 0 1.344669 -2.600349 0.221852 9 1 0 2.572375 2.246646 -0.131653 10 1 0 4.021202 0.484836 -1.141257 11 16 0 -2.142412 -0.137955 -0.756263 12 8 0 -1.727389 1.210770 -0.788074 13 8 0 -3.233402 -0.831670 -0.190651 14 6 0 0.310716 1.843468 1.156821 15 1 0 -0.620447 1.677740 1.679926 16 1 0 0.551168 2.892550 1.055715 17 6 0 -0.382217 -1.004053 1.419961 18 1 0 -0.655405 -2.045697 1.507670 19 1 0 -1.056799 -0.354076 1.958261 --------------------------------------------------------------------- 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 3.440759 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 S 5.000561 4.119303 3.274714 3.655275 4.706987 12 O 5.073438 4.438655 3.409845 3.175060 4.112397 13 O 5.995491 4.920089 4.076149 4.707770 5.910794 14 C 4.214861 3.778965 2.485674 1.344235 2.439466 15 H 4.920023 4.223227 2.775535 2.144758 3.452288 16 H 4.873235 4.661771 3.486468 2.138019 2.698621 17 C 3.675953 2.442808 1.345182 2.486858 3.781646 18 H 4.047441 2.705136 2.139641 3.487794 4.665929 19 H 4.602904 3.454281 2.145626 2.778612 4.226015 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 S 5.262075 5.833229 4.379477 5.320307 6.206950 12 O 4.931354 6.010015 4.998211 4.471230 5.804999 13 O 6.440939 6.779025 4.925151 6.571648 7.434119 14 C 3.673421 5.301981 4.657331 2.633973 4.571077 15 H 4.602191 6.004078 4.928459 3.714779 5.561205 16 H 4.040754 5.932306 5.612211 2.431524 4.760767 17 C 4.221075 4.574098 2.639273 4.658772 5.307233 18 H 4.882229 4.768235 2.441569 5.615171 5.940628 19 H 4.925067 5.562316 3.718589 4.929746 6.008068 11 12 13 14 15 11 S 0.000000 12 O 1.411494 0.000000 13 O 1.411177 2.607020 0.000000 14 C 3.688328 2.887351 4.640347 0.000000 15 H 3.398256 2.744887 4.077221 1.080819 0.000000 16 H 4.441013 3.379314 5.454010 1.081024 1.799468 17 C 2.929908 3.404460 3.279183 2.942409 2.704875 18 H 3.313014 4.126035 3.317261 4.022697 3.727583 19 H 2.931536 3.231221 3.095726 2.709539 2.096699 16 17 18 19 16 H 0.000000 17 C 4.023356 0.000000 18 H 5.103564 1.080439 0.000000 19 H 3.733728 1.080416 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240560 0.6107663 0.5466695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2808787504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.117053908418E-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 -0.000058528 -0.000061971 -0.000127640 2 6 -0.000018951 0.000037268 0.000000134 3 6 0.000205542 0.000095654 0.000200722 4 6 0.000353119 0.000067581 0.000246766 5 6 0.000338599 -0.000057058 0.000149668 6 6 0.000122490 -0.000100746 -0.000021174 7 1 -0.000024398 -0.000003409 -0.000021645 8 1 -0.000013063 0.000009222 -0.000004545 9 1 0.000040747 -0.000011841 0.000019802 10 1 0.000006982 -0.000015441 -0.000007037 11 16 -0.001062303 0.000053901 -0.000776341 12 8 -0.000945731 0.000140066 -0.000436096 13 8 0.000088498 -0.000519589 -0.000149770 14 6 0.000538760 0.000118318 0.000402951 15 1 0.000049367 0.000016451 0.000041629 16 1 0.000056980 0.000003549 0.000042279 17 6 0.000272987 0.000188300 0.000369097 18 1 0.000015532 0.000019065 0.000033780 19 1 0.000033369 0.000020680 0.000037418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062303 RMS 0.000276015 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 = 0.008070040 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 = 6.46278 # 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 2.742909 -1.170894 -0.509267 2 6 0 1.622567 -1.549440 0.136046 3 6 0 0.723326 -0.576249 0.779417 4 6 0 1.085937 0.860628 0.662885 5 6 0 2.327937 1.186768 -0.057529 6 6 0 3.107145 0.236976 -0.609740 7 1 0 3.411766 -1.893931 -0.974571 8 1 0 1.341094 -2.598902 0.220465 9 1 0 2.583676 2.244821 -0.126157 10 1 0 4.023817 0.480451 -1.143618 11 16 0 -2.151319 -0.137215 -0.763308 12 8 0 -1.743974 1.213426 -0.795643 13 8 0 -3.232639 -0.841446 -0.192825 14 6 0 0.323266 1.846323 1.166340 15 1 0 -0.607293 1.682195 1.691013 16 1 0 0.566972 2.894827 1.067465 17 6 0 -0.375848 -0.999682 1.428757 18 1 0 -0.651316 -2.040674 1.516828 19 1 0 -1.048241 -0.347971 1.967648 --------------------------------------------------------------------- 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 S 5.008642 4.128611 3.291859 3.675533 4.723853 12 O 5.089117 4.453658 3.430936 3.203150 4.138356 13 O 5.992983 4.917564 4.082309 4.720105 5.920470 14 C 4.214965 3.779007 2.485682 1.344146 2.439585 15 H 4.919879 4.222993 2.775271 2.144540 3.452307 16 H 4.873487 4.661902 3.486515 2.137984 2.698902 17 C 3.675853 2.442744 1.345036 2.486791 3.781543 18 H 4.047510 2.705256 2.139616 3.487810 4.665933 19 H 4.602731 3.454202 2.145334 2.778099 4.225559 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 S 5.273997 5.837687 4.384594 5.338561 6.217592 12 O 4.951906 6.022403 5.008390 4.498950 5.824582 13 O 6.444351 6.772515 4.917163 6.584756 7.436906 14 C 3.673478 5.302060 4.657326 2.634162 4.571170 15 H 4.602083 6.003904 4.928136 3.714962 5.561161 16 H 4.040998 5.932535 5.612284 2.431941 4.761079 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.882213 4.768357 2.441694 5.615162 5.940615 19 H 4.924665 5.562221 3.718637 4.929241 6.007665 11 12 13 14 15 11 S 0.000000 12 O 1.411100 0.000000 13 O 1.410902 2.608066 0.000000 14 C 3.712348 2.919490 4.660031 0.000000 15 H 3.423150 2.774031 4.100006 1.080814 0.000000 16 H 4.464763 3.411562 5.475866 1.080986 1.799496 17 C 2.949796 3.423094 3.288742 2.942340 2.704591 18 H 3.327489 4.138912 3.320285 4.022610 3.727202 19 H 2.952849 3.249274 3.111712 2.708883 2.095838 16 17 18 19 16 H 0.000000 17 C 4.023263 0.000000 18 H 5.103462 1.080418 0.000000 19 H 3.732959 1.080390 1.796116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149441 0.6075129 0.5445526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411933636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.118375299044E-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 -0.000054005 -0.000058148 -0.000113856 2 6 -0.000018480 0.000035065 0.000002446 3 6 0.000191230 0.000088412 0.000186915 4 6 0.000328655 0.000062370 0.000228438 5 6 0.000313746 -0.000055219 0.000135050 6 6 0.000113647 -0.000095206 -0.000018490 7 1 -0.000022727 -0.000002990 -0.000019240 8 1 -0.000012255 0.000008937 -0.000003937 9 1 0.000037641 -0.000011360 0.000017680 10 1 0.000006384 -0.000014557 -0.000006350 11 16 -0.000993345 0.000052146 -0.000727888 12 8 -0.000893519 0.000132897 -0.000393273 13 8 0.000101143 -0.000480831 -0.000143528 14 6 0.000502608 0.000107923 0.000371351 15 1 0.000046610 0.000015170 0.000038626 16 1 0.000052893 0.000003083 0.000038381 17 6 0.000253828 0.000175462 0.000341482 18 1 0.000014229 0.000017926 0.000030971 19 1 0.000031719 0.000018920 0.000035222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993345 RMS 0.000257786 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 = 0.008693713 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 = 6.73209 # 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 2.741591 -1.172470 -0.512095 2 6 0 1.622161 -1.548729 0.136068 3 6 0 0.727957 -0.573985 0.784190 4 6 0 1.094157 0.862145 0.668549 5 6 0 2.335646 1.185636 -0.054092 6 6 0 3.110228 0.234456 -0.610361 7 1 0 3.406511 -1.896607 -0.981270 8 1 0 1.337510 -2.597447 0.219175 9 1 0 2.594874 2.242946 -0.120883 10 1 0 4.026415 0.476024 -1.145959 11 16 0 -2.160223 -0.136428 -0.770429 12 8 0 -1.760750 1.216175 -0.802958 13 8 0 -3.231612 -0.851234 -0.195022 14 6 0 0.335787 1.849136 1.175739 15 1 0 -0.594067 1.686626 1.702152 16 1 0 0.582679 2.897048 1.078910 17 6 0 -0.369487 -0.995331 1.437526 18 1 0 -0.647274 -2.035663 1.525878 19 1 0 -1.039570 -0.341932 1.977207 --------------------------------------------------------------------- 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 S 5.016761 4.137965 3.309060 3.695780 4.740656 12 O 5.105027 4.468842 3.452155 3.231279 4.164396 13 O 5.990233 4.914798 4.088265 4.732198 5.929845 14 C 4.215065 3.779041 2.485683 1.344067 2.439703 15 H 4.919749 4.222772 2.775025 2.144342 3.452332 16 H 4.873723 4.662017 3.486551 2.137951 2.699170 17 C 3.675759 2.442684 1.344902 2.486724 3.781439 18 H 4.047573 2.705368 2.139595 3.487820 4.665929 19 H 4.602564 3.454123 2.145062 2.777621 4.225130 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 S 5.285908 5.842192 4.389768 5.356703 6.228211 12 O 4.972655 6.035047 5.018733 4.526692 5.844378 13 O 6.447493 6.765772 4.908941 6.597528 7.439413 14 C 3.673536 5.302134 4.657313 2.634347 4.571264 15 H 4.601990 6.003744 4.927829 3.715143 5.561129 16 H 4.041230 5.932748 5.612343 2.432341 4.761378 17 C 4.220738 4.573951 2.639127 4.658595 5.306905 18 H 4.882190 4.768469 2.441811 5.615144 5.940594 19 H 4.924282 5.562125 3.718674 4.928769 6.007282 11 12 13 14 15 11 S 0.000000 12 O 1.410734 0.000000 13 O 1.410644 2.609061 0.000000 14 C 3.736321 2.951500 4.679457 0.000000 15 H 3.448191 2.803221 4.122699 1.080809 0.000000 16 H 4.488378 3.443606 5.497393 1.080949 1.799522 17 C 2.969767 3.441823 3.298142 2.942267 2.704322 18 H 3.342025 4.151838 3.323127 4.022521 3.726841 19 H 2.974491 3.267586 3.127781 2.708272 2.095037 16 17 18 19 16 H 0.000000 17 C 4.023163 0.000000 18 H 5.103352 1.080400 0.000000 19 H 3.732241 1.080369 1.796196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059466 0.6042920 0.5424403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052570862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.119607517630E-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 -0.000050031 -0.000054618 -0.000101769 2 6 -0.000017327 0.000032699 0.000005189 3 6 0.000178483 0.000081086 0.000175181 4 6 0.000305651 0.000057116 0.000211482 5 6 0.000290300 -0.000053471 0.000121706 6 6 0.000104762 -0.000089754 -0.000016751 7 1 -0.000021224 -0.000002583 -0.000017126 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 16 -0.000930872 0.000051961 -0.000684702 12 8 -0.000843301 0.000126231 -0.000353247 13 8 0.000112945 -0.000444022 -0.000138448 14 6 0.000467679 0.000098060 0.000341247 15 1 0.000043830 0.000013936 0.000035619 16 1 0.000048965 0.000002667 0.000034738 17 6 0.000237597 0.000162680 0.000318238 18 1 0.000013237 0.000016770 0.000028686 19 1 0.000030259 0.000017219 0.000033285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930872 RMS 0.000240992 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 = 0.009416671 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 = 7.00139 # 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 2.740286 -1.174058 -0.514814 2 6 0 1.621764 -1.548033 0.136174 3 6 0 0.732605 -0.571752 0.788998 4 6 0 1.102356 0.863612 0.674160 5 6 0 2.343282 1.184464 -0.050763 6 6 0 3.113281 0.231904 -0.610984 7 1 0 3.401294 -1.899289 -0.987771 8 1 0 1.333950 -2.595996 0.218016 9 1 0 2.605947 2.241020 -0.115828 10 1 0 4.028970 0.471566 -1.148311 11 16 0 -2.169134 -0.135574 -0.777650 12 8 0 -1.777695 1.219025 -0.809993 13 8 0 -3.230310 -0.861023 -0.197253 14 6 0 0.348244 1.851895 1.184982 15 1 0 -0.580826 1.691013 1.713267 16 1 0 0.598238 2.899205 1.090012 17 6 0 -0.363092 -0.991024 1.446332 18 1 0 -0.643218 -2.030693 1.534912 19 1 0 -1.030756 -0.335984 1.986985 --------------------------------------------------------------------- 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 3.440930 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134098 11 S 5.024932 4.147411 3.326368 3.716016 4.757391 12 O 5.121145 4.484212 3.473508 3.259405 4.190474 13 O 5.987224 4.911799 4.094028 4.744020 5.938889 14 C 4.215159 3.779068 2.485679 1.343997 2.439817 15 H 4.919630 4.222563 2.774793 2.144163 3.452362 16 H 4.873942 4.662117 3.486576 2.137921 2.699423 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.047629 2.705470 2.139576 3.487825 4.665917 19 H 4.602404 3.454045 2.144809 2.777176 4.224727 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 S 5.297804 5.846753 4.395068 5.374719 6.238790 12 O 4.993561 6.047926 5.029266 4.554410 5.864342 13 O 6.450334 6.758779 4.900515 6.609931 7.441602 14 C 3.673594 5.302202 4.657292 2.634530 4.571357 15 H 4.601909 6.003595 4.927533 3.715322 5.561105 16 H 4.041451 5.932946 5.612386 2.432725 4.761664 17 C 4.220577 4.573883 2.639061 4.658502 5.306745 18 H 4.882161 4.768572 2.441920 5.615117 5.940566 19 H 4.923920 5.562029 3.718701 4.928324 6.006916 11 12 13 14 15 11 S 0.000000 12 O 1.410393 0.000000 13 O 1.410401 2.610008 0.000000 14 C 3.760206 2.983298 4.698569 0.000000 15 H 3.473299 2.832332 4.145207 1.080805 0.000000 16 H 4.511806 3.475353 5.518528 1.080914 1.799547 17 C 2.989929 3.460696 3.307447 2.942191 2.704068 18 H 3.356760 4.164887 3.325894 4.022429 3.726499 19 H 2.996543 3.286191 3.143978 2.707704 2.094295 16 17 18 19 16 H 0.000000 17 C 4.023059 0.000000 18 H 5.103239 1.080383 0.000000 19 H 3.731572 1.080352 1.796273 0.000000 Symmetry turned off 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 0.6011038 0.5403345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730027035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.120757019805E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046515 -0.000051373 -0.000091141 2 6 -0.000015657 0.000030208 0.000008178 3 6 0.000167115 0.000073702 0.000165223 4 6 0.000284020 0.000051842 0.000195663 5 6 0.000268237 -0.000051826 0.000109528 6 6 0.000096019 -0.000084447 -0.000015665 7 1 -0.000019874 -0.000002190 -0.000015266 8 1 -0.000010521 0.000008206 -0.000002601 9 1 0.000031976 -0.000010421 0.000014048 10 1 0.000005050 -0.000012831 -0.000005405 11 16 -0.000874328 0.000053030 -0.000646026 12 8 -0.000795168 0.000120112 -0.000315681 13 8 0.000123991 -0.000409080 -0.000134514 14 6 0.000433895 0.000088787 0.000312423 15 1 0.000041039 0.000012757 0.000032642 16 1 0.000045181 0.000002315 0.000031304 17 6 0.000224030 0.000150034 0.000298827 18 1 0.000012518 0.000015600 0.000026858 19 1 0.000028993 0.000015577 0.000031602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874328 RMS 0.000225518 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 = 0.010251549 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27070 # 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 2.738992 -1.175662 -0.517433 2 6 0 1.621391 -1.547362 0.136380 3 6 0 0.737286 -0.569568 0.793865 4 6 0 1.110522 0.865019 0.679715 5 6 0 2.350833 1.183249 -0.047543 6 6 0 3.116288 0.229324 -0.611623 7 1 0 3.396111 -1.901971 -0.994098 8 1 0 1.330443 -2.594562 0.217014 9 1 0 2.616877 2.239045 -0.110987 10 1 0 4.031458 0.467087 -1.150694 11 16 0 -2.178067 -0.134631 -0.784993 12 8 0 -1.794787 1.221983 -0.816719 13 8 0 -3.228717 -0.870805 -0.199533 14 6 0 0.360595 1.854588 1.194031 15 1 0 -0.567631 1.695335 1.724280 16 1 0 0.613594 2.901291 1.100722 17 6 0 -0.356621 -0.986789 1.455238 18 1 0 -0.639079 -2.025793 1.544025 19 1 0 -1.021765 -0.330153 1.997032 --------------------------------------------------------------------- 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 3.470081 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 S 5.033170 4.156996 3.343837 3.736239 4.774052 12 O 5.137453 4.499771 3.495000 3.287485 4.216551 13 O 5.983940 4.908575 4.099605 4.755540 5.947573 14 C 4.215245 3.779087 2.485671 1.343934 2.439928 15 H 4.919518 4.222361 2.774575 2.144000 3.452394 16 H 4.874145 4.662202 3.486592 2.137893 2.699663 17 C 3.675585 2.442573 1.344664 2.486591 3.781233 18 H 4.047678 2.705565 2.139559 3.487826 4.665899 19 H 4.602251 3.453969 2.144573 2.776762 4.224345 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 S 5.309680 5.851382 4.400559 5.392597 6.249320 12 O 5.014587 6.061020 5.040008 4.582057 5.884432 13 O 6.452843 6.751517 4.891910 6.621931 7.443440 14 C 3.673651 5.302264 4.657263 2.634708 4.571447 15 H 4.601835 6.003452 4.927246 3.715496 5.561087 16 H 4.041659 5.933127 5.612416 2.433095 4.761935 17 C 4.220419 4.573817 2.638999 4.658407 5.306588 18 H 4.882126 4.768664 2.442022 5.615083 5.940529 19 H 4.923574 5.561933 3.718722 4.927904 6.006567 11 12 13 14 15 11 S 0.000000 12 O 1.410075 0.000000 13 O 1.410170 2.610907 0.000000 14 C 3.783957 3.014793 4.717303 0.000000 15 H 3.498390 2.861232 4.167435 1.080800 0.000000 16 H 4.534988 3.506702 5.539199 1.080880 1.799568 17 C 3.010394 3.479767 3.316724 2.942117 2.703830 18 H 3.371839 4.178136 3.328696 4.022338 3.726177 19 H 3.019094 3.305130 3.160354 2.707180 2.093618 16 17 18 19 16 H 0.000000 17 C 4.022955 0.000000 18 H 5.103123 1.080368 0.000000 19 H 3.730952 1.080337 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882184 0.5979483 0.5382371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443644827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.121829855165E-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 -0.000048412 -0.000081771 2 6 -0.000013622 0.000027620 0.000011260 3 6 0.000156951 0.000066303 0.000156798 4 6 0.000263705 0.000046581 0.000180836 5 6 0.000247542 -0.000050279 0.000098436 6 6 0.000087565 -0.000079342 -0.000015028 7 1 -0.000018661 -0.000001813 -0.000013626 8 1 -0.000009639 0.000007778 -0.000001929 9 1 0.000029411 -0.000009966 0.000012502 10 1 0.000004373 -0.000012004 -0.000005067 11 16 -0.000823232 0.000055090 -0.000611179 12 8 -0.000749254 0.000114557 -0.000280406 13 8 0.000134354 -0.000375959 -0.000131695 14 6 0.000401243 0.000080144 0.000284754 15 1 0.000038249 0.000011644 0.000029727 16 1 0.000041541 0.000002030 0.000028056 17 6 0.000212885 0.000137616 0.000282753 18 1 0.000012040 0.000014417 0.000025426 19 1 0.000027916 0.000013993 0.000030154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823232 RMS 0.000211281 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 = 0.011207543 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 = 7.54000 # 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 2.737708 -1.177281 -0.519960 2 6 0 1.621057 -1.546729 0.136699 3 6 0 0.742015 -0.567448 0.798817 4 6 0 1.118637 0.866357 0.685206 5 6 0 2.358285 1.181989 -0.044432 6 6 0 3.119235 0.226720 -0.612288 7 1 0 3.390957 -1.904650 -1.000272 8 1 0 1.327018 -2.593159 0.216194 9 1 0 2.627643 2.237022 -0.106358 10 1 0 4.033863 0.462597 -1.153126 11 16 0 -2.187030 -0.133578 -0.792478 12 8 0 -1.812006 1.225058 -0.823105 13 8 0 -3.226819 -0.880571 -0.201879 14 6 0 0.372794 1.857205 1.202839 15 1 0 -0.554547 1.699578 1.735109 16 1 0 0.628685 2.903299 1.110985 17 6 0 -0.350027 -0.982653 1.464311 18 1 0 -0.634787 -2.020996 1.553311 19 1 0 -1.012556 -0.324470 2.007407 --------------------------------------------------------------------- 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 S 5.041490 4.166761 3.361513 3.756442 4.790634 12 O 5.153933 4.515523 3.516637 3.315470 4.242583 13 O 5.980367 4.905131 4.105007 4.766725 5.955865 14 C 4.215324 3.779097 2.485659 1.343877 2.440036 15 H 4.919409 4.222164 2.774369 2.143851 3.452427 16 H 4.874330 4.662273 3.486601 2.137867 2.699891 17 C 3.675503 2.442521 1.344558 2.486527 3.781129 18 H 4.047719 2.705652 2.139544 3.487823 4.665874 19 H 4.602103 3.453894 2.144353 2.776377 4.223983 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 S 5.321535 5.856092 4.406302 5.410322 6.259793 12 O 5.035699 6.074314 5.050980 4.609586 5.904612 13 O 6.454993 6.743970 4.883152 6.633494 7.444896 14 C 3.673705 5.302317 4.657226 2.634882 4.571534 15 H 4.601767 6.003313 4.926965 3.715667 5.561072 16 H 4.041854 5.933290 5.612431 2.433451 4.762191 17 C 4.220265 4.573753 2.638941 4.658308 5.306432 18 H 4.882083 4.768747 2.442117 5.615040 5.940483 19 H 4.923242 5.561837 3.718737 4.927504 6.006230 11 12 13 14 15 11 S 0.000000 12 O 1.409778 0.000000 13 O 1.409953 2.611760 0.000000 14 C 3.807519 3.045884 4.735595 0.000000 15 H 3.523373 2.889781 4.189288 1.080795 0.000000 16 H 4.557856 3.537538 5.559335 1.080848 1.799587 17 C 3.031271 3.499092 3.326040 2.942045 2.703613 18 H 3.387408 4.191666 3.331650 4.022249 3.725877 19 H 3.042233 3.324448 3.176972 2.706701 2.093010 16 17 18 19 16 H 0.000000 17 C 4.022853 0.000000 18 H 5.103009 1.080354 0.000000 19 H 3.730381 1.080325 1.796416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794539 0.5948260 0.5361498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192922336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.122831815898E-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 -0.000040535 -0.000045742 -0.000073478 2 6 -0.000011337 0.000024970 0.000014302 3 6 0.000147829 0.000058943 0.000149692 4 6 0.000244651 0.000041366 0.000166877 5 6 0.000228199 -0.000048830 0.000088342 6 6 0.000079529 -0.000074478 -0.000014657 7 1 -0.000017566 -0.000001454 -0.000012175 8 1 -0.000008775 0.000007324 -0.000001285 9 1 0.000027020 -0.000009524 0.000011118 10 1 0.000003723 -0.000011210 -0.000004776 11 16 -0.000777140 0.000057911 -0.000579568 12 8 -0.000705727 0.000109552 -0.000247360 13 8 0.000144097 -0.000344625 -0.000129940 14 6 0.000369773 0.000072158 0.000258221 15 1 0.000035483 0.000010606 0.000026906 16 1 0.000038046 0.000001814 0.000024980 17 6 0.000203939 0.000125513 0.000269553 18 1 0.000011773 0.000013232 0.000024335 19 1 0.000027019 0.000012474 0.000028912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777140 RMS 0.000198218 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 = 0.012297414 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 = 7.80931 # 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 2.736434 -1.178917 -0.522400 2 6 0 1.620778 -1.546142 0.137145 3 6 0 0.746805 -0.565412 0.803876 4 6 0 1.126685 0.867615 0.690622 5 6 0 2.365622 1.180683 -0.041432 6 6 0 3.122114 0.224094 -0.612985 7 1 0 3.385831 -1.907324 -1.006311 8 1 0 1.323700 -2.591803 0.215572 9 1 0 2.638227 2.234952 -0.101938 10 1 0 4.036170 0.458106 -1.155614 11 16 0 -2.196035 -0.132392 -0.800121 12 8 0 -1.829332 1.228261 -0.829122 13 8 0 -3.224602 -0.890311 -0.204309 14 6 0 0.384792 1.859734 1.211357 15 1 0 -0.541639 1.703724 1.745672 16 1 0 0.643444 2.905225 1.120736 17 6 0 -0.343266 -0.978645 1.473615 18 1 0 -0.630272 -2.016334 1.562865 19 1 0 -1.003089 -0.318966 2.018167 --------------------------------------------------------------------- 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 S 5.049910 4.176747 3.379441 3.776611 4.807129 12 O 5.170571 4.531472 3.538421 3.343310 4.268530 13 O 5.976490 4.901471 4.110240 4.777542 5.963736 14 C 4.215393 3.779099 2.485644 1.343827 2.440138 15 H 4.919302 4.221971 2.774175 2.143715 3.452460 16 H 4.874497 4.662328 3.486603 2.137844 2.700106 17 C 3.675424 2.442473 1.344458 2.486465 3.781024 18 H 4.047754 2.705732 2.139529 3.487817 4.665841 19 H 4.601960 3.453822 2.144148 2.776020 4.223637 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 S 5.333368 5.860898 4.412354 5.427878 6.270203 12 O 5.056865 6.087792 5.062201 4.636950 5.924850 13 O 6.456758 6.736123 4.874262 6.644585 7.445940 14 C 3.673755 5.302359 4.657179 2.635052 4.571616 15 H 4.601701 6.003174 4.926687 3.715833 5.561058 16 H 4.042036 5.933434 5.612431 2.433794 4.762432 17 C 4.220112 4.573691 2.638887 4.658205 5.306276 18 H 4.882033 4.768819 2.442206 5.614988 5.940427 19 H 4.922924 5.561742 3.718748 4.927121 6.005902 11 12 13 14 15 11 S 0.000000 12 O 1.409499 0.000000 13 O 1.409746 2.612569 0.000000 14 C 3.830832 3.076468 4.753376 0.000000 15 H 3.548155 2.917838 4.210669 1.080790 0.000000 16 H 4.580333 3.567741 5.578854 1.080816 1.799603 17 C 3.052666 3.518724 3.335466 2.941980 2.703418 18 H 3.403609 4.205561 3.334874 4.022166 3.725601 19 H 3.066052 3.344195 3.193894 2.706269 2.092477 16 17 18 19 16 H 0.000000 17 C 4.022756 0.000000 18 H 5.102899 1.080341 0.000000 19 H 3.729860 1.080315 1.796483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707375 0.5917376 0.5340744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977667657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.123768529623E-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 -0.000043344 -0.000066124 2 6 -0.000008925 0.000022298 0.000017241 3 6 0.000139617 0.000051671 0.000143707 4 6 0.000226838 0.000036226 0.000153735 5 6 0.000210190 -0.000047470 0.000079190 6 6 0.000072000 -0.000069911 -0.000014434 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 0.000003112 -0.000010458 -0.000004521 11 16 -0.000735625 0.000061298 -0.000550660 12 8 -0.000664750 0.000105051 -0.000216559 13 8 0.000153261 -0.000315061 -0.000129181 14 6 0.000339560 0.000064844 0.000232862 15 1 0.000032761 0.000009645 0.000024200 16 1 0.000034706 0.000001664 0.000022072 17 6 0.000196949 0.000113829 0.000258790 18 1 0.000011683 0.000012053 0.000023522 19 1 0.000026299 0.000011021 0.000027852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735625 RMS 0.000186280 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 = 0.013522715 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 = 8.07861 # 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 2.735172 -1.180573 -0.524759 2 6 0 1.620565 -1.545615 0.137726 3 6 0 0.751669 -0.563475 0.809061 4 6 0 1.134645 0.868784 0.695952 5 6 0 2.372829 1.179330 -0.038546 6 6 0 3.124915 0.221448 -0.613718 7 1 0 3.380734 -1.909988 -1.012230 8 1 0 1.320511 -2.590506 0.215161 9 1 0 2.648606 2.232835 -0.097725 10 1 0 4.038370 0.453621 -1.158161 11 16 0 -2.205088 -0.131052 -0.807930 12 8 0 -1.846743 1.231602 -0.834740 13 8 0 -3.222054 -0.900012 -0.206841 14 6 0 0.396539 1.862167 1.219533 15 1 0 -0.528976 1.707758 1.755887 16 1 0 0.657801 2.907062 1.129911 17 6 0 -0.336292 -0.974794 1.483209 18 1 0 -0.625464 -2.011842 1.572773 19 1 0 -0.993320 -0.313671 2.029371 --------------------------------------------------------------------- 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 S 5.058443 4.186989 3.397656 3.796729 4.823523 12 O 5.187351 4.547620 3.560355 3.370953 4.294350 13 O 5.972296 4.897601 4.115312 4.787954 5.971156 14 C 4.215450 3.779090 2.485628 1.343781 2.440236 15 H 4.919193 4.221777 2.773992 2.143589 3.452492 16 H 4.874645 4.662368 3.486601 2.137822 2.700310 17 C 3.675347 2.442428 1.344366 2.486405 3.780916 18 H 4.047780 2.705804 2.139514 3.487808 4.665800 19 H 4.601820 3.453752 2.143956 2.775687 4.223304 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 S 5.345175 5.865812 4.418764 5.445246 6.280547 12 O 5.078054 6.101442 5.073687 4.664099 5.945117 13 O 6.458114 6.727965 4.865260 6.655171 7.446550 14 C 3.673799 5.302389 4.657122 2.635217 4.571692 15 H 4.601637 6.003031 4.926410 3.715994 5.561043 16 H 4.042204 5.933557 5.612416 2.434128 4.762657 17 C 4.219959 4.573629 2.638839 4.658096 5.306117 18 H 4.881974 4.768882 2.442290 5.614925 5.940359 19 H 4.922614 5.561646 3.718757 4.926749 6.005582 11 12 13 14 15 11 S 0.000000 12 O 1.409239 0.000000 13 O 1.409549 2.613335 0.000000 14 C 3.853828 3.106438 4.770575 0.000000 15 H 3.572636 2.945264 4.231481 1.080785 0.000000 16 H 4.602337 3.597188 5.597678 1.080785 1.799616 17 C 3.074674 3.538719 3.345069 2.941923 2.703250 18 H 3.420575 4.219902 3.338484 4.022091 3.725354 19 H 3.090633 3.364421 3.211183 2.705885 2.092028 16 17 18 19 16 H 0.000000 17 C 4.022667 0.000000 18 H 5.102795 1.080329 0.000000 19 H 3.729390 1.080306 1.796548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620594 0.5886845 0.5320129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798137802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.124645493989E-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 -0.000035599 -0.000041227 -0.000059579 2 6 -0.000006466 0.000019637 0.000019991 3 6 0.000132149 0.000044555 0.000138696 4 6 0.000210230 0.000031218 0.000141374 5 6 0.000193499 -0.000046195 0.000070922 6 6 0.000065038 -0.000065663 -0.000014279 7 1 -0.000015687 -0.000000807 -0.000009754 8 1 -0.000007145 0.000006372 -0.000000118 9 1 0.000022745 -0.000008671 0.000008776 10 1 0.000002555 -0.000009750 -0.000004286 11 16 -0.000698251 0.000065074 -0.000523987 12 8 -0.000626462 0.000100982 -0.000188049 13 8 0.000161880 -0.000287242 -0.000129317 14 6 0.000310711 0.000058187 0.000208740 15 1 0.000030107 0.000008763 0.000021637 16 1 0.000031529 0.000001572 0.000019330 17 6 0.000191681 0.000102666 0.000250021 18 1 0.000011745 0.000010892 0.000022941 19 1 0.000025740 0.000009638 0.000026940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698251 RMS 0.000175416 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 = 0.014889657 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.34790 # 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 2.733922 -1.182249 -0.527038 2 6 0 1.620431 -1.545156 0.138450 3 6 0 0.756617 -0.561655 0.814388 4 6 0 1.142496 0.869855 0.701181 5 6 0 2.379893 1.177927 -0.035776 6 6 0 3.127630 0.218786 -0.614487 7 1 0 3.375666 -1.912639 -1.018038 8 1 0 1.317471 -2.589284 0.214971 9 1 0 2.658761 2.230674 -0.093717 10 1 0 4.040457 0.449151 -1.160765 11 16 0 -2.214192 -0.129538 -0.815911 12 8 0 -1.864219 1.235090 -0.839935 13 8 0 -3.219162 -0.909664 -0.209494 14 6 0 0.407981 1.864494 1.227316 15 1 0 -0.516624 1.711666 1.765677 16 1 0 0.671686 2.908809 1.138445 17 6 0 -0.329066 -0.971127 1.493145 18 1 0 -0.620297 -2.007552 1.583114 19 1 0 -0.983212 -0.308616 2.041068 --------------------------------------------------------------------- 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 2.439273 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 S 5.067099 4.197513 3.416184 3.816768 4.839803 12 O 5.204261 4.563966 3.582437 3.398348 4.320002 13 O 5.967777 4.893524 4.120227 4.797925 5.978096 14 C 4.215496 3.779071 2.485610 1.343740 2.440330 15 H 4.919079 4.221582 2.773821 2.143473 3.452523 16 H 4.874773 4.662393 3.486595 2.137801 2.700503 17 C 3.675271 2.442385 1.344279 2.486347 3.780805 18 H 4.047797 2.705869 2.139498 3.487796 4.665749 19 H 4.601684 3.453685 2.143777 2.775379 4.222980 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 S 5.356955 5.870845 4.425575 5.462402 6.290822 12 O 5.099240 6.115253 5.085451 4.690989 5.965386 13 O 6.459039 6.719484 4.856164 6.665217 7.446702 14 C 3.673838 5.302406 4.657054 2.635380 4.571762 15 H 4.601571 6.002881 4.926130 3.716152 5.561024 16 H 4.042357 5.933657 5.612385 2.434452 4.762867 17 C 4.219805 4.573569 2.638796 4.657980 5.305955 18 H 4.881904 4.768934 2.442370 5.614851 5.940277 19 H 4.922311 5.561551 3.718766 4.926385 6.005264 11 12 13 14 15 11 S 0.000000 12 O 1.408996 0.000000 13 O 1.409363 2.614058 0.000000 14 C 3.876433 3.135693 4.787123 0.000000 15 H 3.596716 2.971927 4.251633 1.080779 0.000000 16 H 4.623781 3.625759 5.615726 1.080755 1.799626 17 C 3.097372 3.559122 3.354909 2.941879 2.703115 18 H 3.438424 4.234765 3.342589 4.022026 3.725139 19 H 3.116041 3.385170 3.228895 2.705553 2.091670 16 17 18 19 16 H 0.000000 17 C 4.022589 0.000000 18 H 5.102701 1.080318 0.000000 19 H 3.728973 1.080300 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534137 0.5856685 0.5299675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655160016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.125468054100E-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 -0.000033440 -0.000039368 -0.000053734 2 6 -0.000004040 0.000017020 0.000022532 3 6 0.000125310 0.000037655 0.000134507 4 6 0.000194793 0.000026377 0.000129805 5 6 0.000178075 -0.000044991 0.000063455 6 6 0.000058686 -0.000061765 -0.000014116 7 1 -0.000014880 -0.000000525 -0.000008743 8 1 -0.000006400 0.000005894 0.000000388 9 1 0.000020851 -0.000008259 0.000007793 10 1 0.000002058 -0.000009093 -0.000004065 11 16 -0.000664478 0.000069054 -0.000499077 12 8 -0.000590988 0.000097292 -0.000161883 13 8 0.000169931 -0.000261159 -0.000130254 14 6 0.000283336 0.000052168 0.000185922 15 1 0.000027544 0.000007958 0.000019235 16 1 0.000028527 0.000001520 0.000016763 17 6 0.000187870 0.000092118 0.000242794 18 1 0.000011921 0.000009771 0.000022534 19 1 0.000025324 0.000008334 0.000026147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664478 RMS 0.000165562 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 = 0.016394490 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 = 8.61719 # 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 2.732689 -1.183949 -0.529240 2 6 0 1.620383 -1.544777 0.139321 3 6 0 0.761656 -0.559967 0.819867 4 6 0 1.150219 0.870821 0.706294 5 6 0 2.386797 1.176473 -0.033123 6 6 0 3.130254 0.216108 -0.615291 7 1 0 3.370633 -1.915276 -1.023744 8 1 0 1.314595 -2.588148 0.215006 9 1 0 2.668671 2.228469 -0.089914 10 1 0 4.042427 0.444703 -1.163416 11 16 0 -2.223347 -0.127835 -0.824058 12 8 0 -1.881741 1.238733 -0.844689 13 8 0 -3.215917 -0.919253 -0.212288 14 6 0 0.419070 1.866707 1.234658 15 1 0 -0.504645 1.715435 1.774972 16 1 0 0.685031 2.910461 1.146276 17 6 0 -0.321554 -0.967670 1.503463 18 1 0 -0.614716 -2.003494 1.593952 19 1 0 -0.972731 -0.303829 2.053299 --------------------------------------------------------------------- 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 3.470235 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 S 5.075883 4.208335 3.435035 3.836696 4.855947 12 O 5.221290 4.580510 3.604666 3.425448 4.345450 13 O 5.962923 4.889244 4.124987 4.807422 5.984529 14 C 4.215528 3.779040 2.485592 1.343703 2.440419 15 H 4.918959 4.221384 2.773662 2.143366 3.452553 16 H 4.874879 4.662401 3.486586 2.137783 2.700686 17 C 3.675196 2.442347 1.344198 2.486291 3.780690 18 H 4.047804 2.705927 2.139480 3.487781 4.665688 19 H 4.601550 3.453622 2.143609 2.775093 4.222663 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 S 5.368699 5.876005 4.432813 5.479322 6.301022 12 O 5.120399 6.129215 5.097503 4.717575 5.985636 13 O 6.459517 6.710676 4.846993 6.674692 7.446380 14 C 3.673869 5.302406 4.656973 2.635540 4.571824 15 H 4.601503 6.002721 4.925846 3.716307 5.561002 16 H 4.042496 5.933733 5.612336 2.434771 4.763061 17 C 4.219649 4.573509 2.638760 4.657854 5.305787 18 H 4.881823 4.768975 2.442448 5.614761 5.940179 19 H 4.922012 5.561454 3.718776 4.926023 6.004945 11 12 13 14 15 11 S 0.000000 12 O 1.408768 0.000000 13 O 1.409185 2.614739 0.000000 14 C 3.898574 3.164138 4.802954 0.000000 15 H 3.620295 2.997709 4.271040 1.080774 0.000000 16 H 4.644579 3.653345 5.632921 1.080725 1.799631 17 C 3.120816 3.579974 3.365039 2.941849 2.703015 18 H 3.457248 4.250218 3.347286 4.021973 3.724959 19 H 3.142323 3.406483 3.247077 2.705275 2.091410 16 17 18 19 16 H 0.000000 17 C 4.022523 0.000000 18 H 5.102618 1.080307 0.000000 19 H 3.728609 1.080294 1.796674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447987 0.5826921 0.5279405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550113209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126241329854E-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 -0.000048501 2 6 -0.000001717 0.000014483 0.000024840 3 6 0.000118957 0.000031039 0.000130992 4 6 0.000180463 0.000021761 0.000119001 5 6 0.000163900 -0.000043847 0.000056761 6 6 0.000052940 -0.000058228 -0.000013934 7 1 -0.000014144 -0.000000275 -0.000007843 8 1 -0.000005707 0.000005422 0.000000842 9 1 0.000019118 -0.000007858 0.000006923 10 1 0.000001624 -0.000008487 -0.000003853 11 16 -0.000633801 0.000073140 -0.000475450 12 8 -0.000558378 0.000093795 -0.000138089 13 8 0.000177444 -0.000236759 -0.000131891 14 6 0.000257538 0.000046746 0.000164495 15 1 0.000025095 0.000007226 0.000016999 16 1 0.000025706 0.000001498 0.000014369 17 6 0.000185209 0.000082289 0.000236683 18 1 0.000012191 0.000008703 0.000022248 19 1 0.000025030 0.000007108 0.000025407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633801 RMS 0.000156642 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 = 0.018041855 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 = 8.88648 # 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 2.731475 -1.185673 -0.531364 2 6 0 1.620429 -1.544485 0.140340 3 6 0 0.766789 -0.558423 0.825501 4 6 0 1.157793 0.871675 0.711277 5 6 0 2.393532 1.174968 -0.030589 6 6 0 3.132785 0.213417 -0.616127 7 1 0 3.365639 -1.917898 -1.029350 8 1 0 1.311897 -2.587110 0.215268 9 1 0 2.678320 2.226222 -0.086313 10 1 0 4.044279 0.440282 -1.166106 11 16 0 -2.232544 -0.125928 -0.832357 12 8 0 -1.899295 1.242537 -0.848992 13 8 0 -3.212311 -0.928768 -0.215240 14 6 0 0.429761 1.868801 1.241518 15 1 0 -0.493095 1.719056 1.783710 16 1 0 0.697777 2.912017 1.153354 17 6 0 -0.313732 -0.964442 1.514189 18 1 0 -0.608678 -1.999692 1.605330 19 1 0 -0.961857 -0.299330 2.066084 --------------------------------------------------------------------- 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 S 5.084795 4.219461 3.454207 3.856476 4.871934 12 O 5.238427 4.597252 3.627036 3.452211 4.370665 13 O 5.957729 4.884765 4.129593 4.816414 5.990432 14 C 4.215544 3.778996 2.485574 1.343669 2.440503 15 H 4.918828 4.221179 2.773515 2.143268 3.452582 16 H 4.874964 4.662392 3.486576 2.137766 2.700860 17 C 3.675121 2.442312 1.344123 2.486238 3.780567 18 H 4.047802 2.705980 2.139461 3.487764 4.665614 19 H 4.601417 3.453563 2.143453 2.774828 4.222348 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 S 5.380397 5.881294 4.440496 5.495979 6.311141 12 O 5.141511 6.143322 5.109853 4.743825 6.005851 13 O 6.459531 6.701536 4.837758 6.683571 7.445573 14 C 3.673892 5.302388 4.656876 2.635698 4.571878 15 H 4.601431 6.002547 4.925553 3.716460 5.560975 16 H 4.042619 5.933782 5.612268 2.435086 4.763239 17 C 4.219488 4.573449 2.638734 4.657716 5.305609 18 H 4.881728 4.769006 2.442527 5.614656 5.940062 19 H 4.921712 5.561357 3.718791 4.925659 6.004621 11 12 13 14 15 11 S 0.000000 12 O 1.408555 0.000000 13 O 1.409017 2.615381 0.000000 14 C 3.920175 3.191698 4.818011 0.000000 15 H 3.643275 3.022513 4.289628 1.080767 0.000000 16 H 4.664649 3.679855 5.649201 1.080697 1.799634 17 C 3.145031 3.601303 3.375494 2.941836 2.702957 18 H 3.477104 4.266314 3.352650 4.021934 3.724818 19 H 3.169491 3.428383 3.265758 2.705052 2.091257 16 17 18 19 16 H 0.000000 17 C 4.022473 0.000000 18 H 5.102548 1.080297 0.000000 19 H 3.728299 1.080290 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362179 0.5797582 0.5259345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484961067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.126970105478E-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 -0.000036369 -0.000043779 2 6 0.000000457 0.000012055 0.000026894 3 6 0.000112958 0.000024790 0.000127988 4 6 0.000167173 0.000017428 0.000108965 5 6 0.000150916 -0.000042756 0.000050773 6 6 0.000047787 -0.000055059 -0.000013698 7 1 -0.000013472 -0.000000060 -0.000007035 8 1 -0.000005073 0.000004964 0.000001244 9 1 0.000017534 -0.000007470 0.000006151 10 1 0.000001251 -0.000007935 -0.000003650 11 16 -0.000605595 0.000077155 -0.000452658 12 8 -0.000528611 0.000090413 -0.000116645 13 8 0.000184364 -0.000214009 -0.000134094 14 6 0.000233411 0.000041871 0.000144507 15 1 0.000022777 0.000006563 0.000014935 16 1 0.000023075 0.000001483 0.000012155 17 6 0.000183376 0.000073258 0.000231227 18 1 0.000012514 0.000007711 0.000022027 19 1 0.000024824 0.000005968 0.000024693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605595 RMS 0.000148554 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 = 0.019814271 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.15577 # 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 2.730281 -1.187425 -0.533409 2 6 0 1.620573 -1.544287 0.141509 3 6 0 0.772015 -0.557032 0.831290 4 6 0 1.165201 0.872415 0.716117 5 6 0 2.400086 1.173412 -0.028174 6 6 0 3.135220 0.210713 -0.616989 7 1 0 3.360688 -1.920504 -1.034857 8 1 0 1.309383 -2.586178 0.215756 9 1 0 2.687697 2.223935 -0.082911 10 1 0 4.046018 0.435891 -1.168822 11 16 0 -2.241773 -0.123810 -0.840786 12 8 0 -1.916871 1.246506 -0.852841 13 8 0 -3.208339 -0.938196 -0.218370 14 6 0 0.440016 1.870772 1.247862 15 1 0 -0.482020 1.722522 1.791843 16 1 0 0.709878 2.913479 1.159642 17 6 0 -0.305588 -0.961456 1.525328 18 1 0 -0.602154 -1.996162 1.617271 19 1 0 -0.950578 -0.295135 2.079426 --------------------------------------------------------------------- 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 S 5.093828 4.230883 3.473678 3.876065 4.887737 12 O 5.255671 4.614192 3.649542 3.478612 4.395627 13 O 5.952191 4.880087 4.134041 4.824876 5.995790 14 C 4.215544 3.778937 2.485556 1.343638 2.440584 15 H 4.918686 4.220965 2.773380 2.143177 3.452610 16 H 4.875025 4.662364 3.486563 2.137750 2.701026 17 C 3.675046 2.442282 1.344052 2.486187 3.780436 18 H 4.047790 2.706027 2.139440 3.487745 4.665526 19 H 4.601283 3.453508 2.143306 2.774582 4.222032 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 S 5.392035 5.886709 4.448623 5.512345 6.321170 12 O 5.162568 6.157573 5.122507 4.769717 6.026025 13 O 6.459074 6.692062 4.828470 6.691835 7.444271 14 C 3.673907 5.302349 4.656763 2.635858 4.571925 15 H 4.601354 6.002356 4.925248 3.716614 5.560943 16 H 4.042728 5.933802 5.612179 2.435401 4.763404 17 C 4.219320 4.573390 2.638718 4.657564 5.305421 18 H 4.881617 4.769028 2.442609 5.614531 5.939925 19 H 4.921410 5.561258 3.718812 4.925287 6.004289 11 12 13 14 15 11 S 0.000000 12 O 1.408358 0.000000 13 O 1.408857 2.615983 0.000000 14 C 3.941167 3.218319 4.832249 0.000000 15 H 3.665571 3.046267 4.307342 1.080761 0.000000 16 H 4.683917 3.705226 5.664516 1.080669 1.799632 17 C 3.170009 3.623123 3.386294 2.941841 2.702942 18 H 3.498013 4.283087 3.358730 4.021911 3.724718 19 H 3.197526 3.450879 3.284947 2.704885 2.091217 16 17 18 19 16 H 0.000000 17 C 4.022439 0.000000 18 H 5.102493 1.080288 0.000000 19 H 3.728045 1.080287 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276791 0.5768700 0.5239517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462078641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.127658701912E-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 -0.000035191 -0.000039480 2 6 0.000002427 0.000009757 0.000028695 3 6 0.000107191 0.000018979 0.000125312 4 6 0.000154846 0.000013429 0.000099680 5 6 0.000139047 -0.000041709 0.000045419 6 6 0.000043201 -0.000052234 -0.000013393 7 1 -0.000012852 0.000000120 -0.000006306 8 1 -0.000004497 0.000004527 0.000001594 9 1 0.000016093 -0.000007098 0.000005469 10 1 0.000000938 -0.000007437 -0.000003451 11 16 -0.000579213 0.000080957 -0.000430229 12 8 -0.000501595 0.000087034 -0.000097483 13 8 0.000190636 -0.000192863 -0.000136735 14 6 0.000211016 0.000037487 0.000125974 15 1 0.000020604 0.000005964 0.000013039 16 1 0.000020641 0.000001456 0.000010124 17 6 0.000182008 0.000065089 0.000225991 18 1 0.000012858 0.000006812 0.000021820 19 1 0.000024668 0.000004923 0.000023959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579213 RMS 0.000141177 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 = 0.021696280 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 = 9.42505 # 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 2.729110 -1.189208 -0.535371 2 6 0 1.620814 -1.544189 0.142824 3 6 0 0.777331 -0.555798 0.837225 4 6 0 1.172430 0.873039 0.720801 5 6 0 2.406455 1.171804 -0.025877 6 6 0 3.137560 0.207994 -0.617871 7 1 0 3.355785 -1.923098 -1.040258 8 1 0 1.307053 -2.585358 0.216466 9 1 0 2.696794 2.221608 -0.079703 10 1 0 4.047648 0.431530 -1.171549 11 16 0 -2.251015 -0.121477 -0.849313 12 8 0 -1.934469 1.250640 -0.856243 13 8 0 -3.203998 -0.947533 -0.221695 14 6 0 0.449811 1.872620 1.253667 15 1 0 -0.471452 1.725831 1.799339 16 1 0 0.721303 2.914847 1.165120 17 6 0 -0.297123 -0.958717 1.536872 18 1 0 -0.595139 -1.992912 1.629773 19 1 0 -0.938901 -0.291244 2.093304 --------------------------------------------------------------------- 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 2.439123 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 S 5.102966 4.242582 3.493412 3.895420 4.903331 12 O 5.273025 4.631333 3.672181 3.504636 4.420333 13 O 5.946307 4.875211 4.138326 4.832794 6.000593 14 C 4.215525 3.778862 2.485539 1.343610 2.440663 15 H 4.918528 4.220740 2.773257 2.143093 3.452638 16 H 4.875062 4.662318 3.486550 2.137736 2.701187 17 C 3.674970 2.442258 1.343987 2.486139 3.780295 18 H 4.047768 2.706070 2.139417 3.487722 4.665423 19 H 4.601149 3.453459 2.143169 2.774353 4.221711 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 S 5.403597 5.892241 4.457179 5.528396 6.331098 12 O 5.183572 6.171974 5.135470 4.795247 6.046163 13 O 6.458139 6.682254 4.819133 6.699474 7.442473 14 C 3.673912 5.302287 4.656631 2.636020 4.571963 15 H 4.601271 6.002144 4.924928 3.716769 5.560904 16 H 4.042822 5.933793 5.612067 2.435719 4.763555 17 C 4.219144 4.573332 2.638714 4.657394 5.305220 18 H 4.881489 4.769040 2.442696 5.614385 5.939764 19 H 4.921101 5.561158 3.718842 4.924902 6.003943 11 12 13 14 15 11 S 0.000000 12 O 1.408174 0.000000 13 O 1.408705 2.616547 0.000000 14 C 3.961490 3.243975 4.845644 0.000000 15 H 3.687105 3.068932 4.324148 1.080754 0.000000 16 H 4.702327 3.729426 5.678839 1.080642 1.799627 17 C 3.195707 3.645430 3.397441 2.941866 2.702975 18 H 3.519953 4.300548 3.365545 4.021904 3.724661 19 H 3.226369 3.473959 3.304633 2.704776 2.091295 16 17 18 19 16 H 0.000000 17 C 4.022423 0.000000 18 H 5.102452 1.080280 0.000000 19 H 3.727844 1.080285 1.796860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191948 0.5740309 0.5219941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484045809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128310856371E-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 -0.000035514 2 6 0.000004154 0.000007615 0.000030229 3 6 0.000101552 0.000013682 0.000122774 4 6 0.000143385 0.000009817 0.000091102 5 6 0.000128220 -0.000040700 0.000040632 6 6 0.000039142 -0.000049740 -0.000013006 7 1 -0.000012273 0.000000263 -0.000005637 8 1 -0.000003980 0.000004114 0.000001898 9 1 0.000014786 -0.000006745 0.000004866 10 1 0.000000683 -0.000006992 -0.000003253 11 16 -0.000553987 0.000084403 -0.000407717 12 8 -0.000477194 0.000083522 -0.000080465 13 8 0.000196210 -0.000173228 -0.000139693 14 6 0.000190385 0.000033539 0.000108897 15 1 0.000018587 0.000005424 0.000011307 16 1 0.000018406 0.000001401 0.000008274 17 6 0.000180724 0.000057824 0.000220559 18 1 0.000013183 0.000006022 0.000021576 19 1 0.000024519 0.000003977 0.000023171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553987 RMS 0.000134374 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 = 0.023675318 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 = 9.69433 # 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 2.727964 -1.191024 -0.537248 2 6 0 1.621148 -1.544192 0.144283 3 6 0 0.782727 -0.554720 0.843290 4 6 0 1.179472 0.873549 0.725320 5 6 0 2.412639 1.170144 -0.023697 6 6 0 3.139810 0.205258 -0.618765 7 1 0 3.350935 -1.925685 -1.045546 8 1 0 1.304904 -2.584652 0.217394 9 1 0 2.705614 2.219244 -0.076684 10 1 0 4.049179 0.427192 -1.174273 11 16 0 -2.260248 -0.118929 -0.857901 12 8 0 -1.952102 1.254941 -0.859210 13 8 0 -3.199285 -0.956776 -0.225233 14 6 0 0.459132 1.874346 1.258924 15 1 0 -0.461409 1.728985 1.806178 16 1 0 0.732041 2.916125 1.169784 17 6 0 -0.288351 -0.956218 1.548789 18 1 0 -0.587643 -1.989937 1.642810 19 1 0 -0.926844 -0.287649 2.107674 --------------------------------------------------------------------- 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 S 5.112188 4.254525 3.513355 3.914495 4.918687 12 O 5.290503 4.648684 3.694952 3.530290 4.444799 13 O 5.940076 4.870131 4.142440 4.840160 6.004839 14 C 4.215486 3.778770 2.485523 1.343583 2.440739 15 H 4.918353 4.220501 2.773145 2.143016 3.452666 16 H 4.875074 4.662252 3.486536 2.137723 2.701344 17 C 3.674893 2.442240 1.343926 2.486092 3.780142 18 H 4.047735 2.706110 2.139391 3.487698 4.665303 19 H 4.601013 3.453415 2.143042 2.774140 4.221381 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 S 5.415063 5.897877 4.466134 5.544108 6.340915 12 O 5.204538 6.186542 5.148752 4.820430 6.066284 13 O 6.456726 6.672112 4.809742 6.706489 7.440179 14 C 3.673909 5.302201 4.656477 2.636188 4.571995 15 H 4.601182 6.001909 4.924588 3.716929 5.560860 16 H 4.042902 5.933752 5.611931 2.436045 4.763695 17 C 4.218958 4.573274 2.638725 4.657204 5.305003 18 H 4.881343 4.769044 2.442792 5.614214 5.939578 19 H 4.920783 5.561057 3.718882 4.924499 6.003581 11 12 13 14 15 11 S 0.000000 12 O 1.408004 0.000000 13 O 1.408561 2.617075 0.000000 14 C 3.981095 3.268670 4.858187 0.000000 15 H 3.707819 3.090498 4.340035 1.080747 0.000000 16 H 4.719837 3.752463 5.692167 1.080616 1.799618 17 C 3.222047 3.668208 3.408913 2.941912 2.703057 18 H 3.542856 4.318690 3.373081 4.021913 3.724648 19 H 3.255928 3.497591 3.324782 2.704724 2.091493 16 17 18 19 16 H 0.000000 17 C 4.022423 0.000000 18 H 5.102427 1.080273 0.000000 19 H 3.727695 1.080283 1.796925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107813 0.5712441 0.5200631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553438177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.128929636879E-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 -0.000025097 -0.000033363 -0.000031796 2 6 0.000005616 0.000005641 0.000031478 3 6 0.000095950 0.000008963 0.000120181 4 6 0.000132695 0.000006631 0.000083164 5 6 0.000118343 -0.000039712 0.000036334 6 6 0.000035575 -0.000047560 -0.000012512 7 1 -0.000011724 0.000000369 -0.000005016 8 1 -0.000003520 0.000003731 0.000002159 9 1 0.000013598 -0.000006414 0.000004327 10 1 0.000000479 -0.000006599 -0.000003052 11 16 -0.000529286 0.000087354 -0.000384718 12 8 -0.000455203 0.000079771 -0.000065408 13 8 0.000201030 -0.000155011 -0.000142847 14 6 0.000171514 0.000029984 0.000093254 15 1 0.000016732 0.000004938 0.000009728 16 1 0.000016369 0.000001309 0.000006605 17 6 0.000179141 0.000051479 0.000214564 18 1 0.000013453 0.000005350 0.000021254 19 1 0.000024335 0.000003136 0.000022300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529286 RMS 0.000128003 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 = 0.025741747 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 = 9.96362 # 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 2.726842 -1.192882 -0.539032 2 6 0 1.621570 -1.544297 0.145879 3 6 0 0.788189 -0.553792 0.849467 4 6 0 1.186323 0.873950 0.729666 5 6 0 2.418643 1.168431 -0.021632 6 6 0 3.141976 0.202499 -0.619663 7 1 0 3.346141 -1.928276 -1.050706 8 1 0 1.302923 -2.584062 0.218533 9 1 0 2.714167 2.216839 -0.073851 10 1 0 4.050623 0.422869 -1.176978 11 16 0 -2.269445 -0.116172 -0.866506 12 8 0 -1.969795 1.259408 -0.861757 13 8 0 -3.194199 -0.965930 -0.229005 14 6 0 0.467981 1.875957 1.263631 15 1 0 -0.451894 1.731993 1.812357 16 1 0 0.742103 2.917320 1.173645 17 6 0 -0.279301 -0.953947 1.561033 18 1 0 -0.579699 -1.987221 1.656332 19 1 0 -0.914444 -0.284331 2.122474 --------------------------------------------------------------------- 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 S 5.121467 4.266668 3.533440 3.933248 4.933780 12 O 5.308133 4.666261 3.717857 3.555599 4.469057 13 O 5.933494 4.864841 4.146369 4.846976 6.008535 14 C 4.215426 3.778660 2.485507 1.343559 2.440815 15 H 4.918159 4.220246 2.773045 2.142945 3.452695 16 H 4.875060 4.662165 3.486521 2.137711 2.701497 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.047693 2.706148 2.139362 3.487670 4.665164 19 H 4.600874 3.453376 2.142922 2.773941 4.221039 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 S 5.426413 5.903597 4.475444 5.559463 6.350608 12 O 5.225502 6.201307 5.162361 4.845304 6.086427 13 O 6.454839 6.661632 4.800286 6.712889 7.437396 14 C 3.673895 5.302089 4.656300 2.636363 4.572019 15 H 4.601085 6.001648 4.924225 3.717095 5.560809 16 H 4.042969 5.933680 5.611770 2.436382 4.763824 17 C 4.218760 4.573218 2.638752 4.656992 5.304768 18 H 4.881178 4.769041 2.442898 5.614019 5.939366 19 H 4.920453 5.560954 3.718934 4.924074 6.003200 11 12 13 14 15 11 S 0.000000 12 O 1.407848 0.000000 13 O 1.408426 2.617569 0.000000 14 C 3.999946 3.292439 4.869892 0.000000 15 H 3.727669 3.110988 4.355019 1.080739 0.000000 16 H 4.736424 3.774377 5.704518 1.080591 1.799605 17 C 3.248921 3.691425 3.420674 2.941978 2.703188 18 H 3.566620 4.337481 3.381293 4.021939 3.724679 19 H 3.286077 3.521722 3.345342 2.704728 2.091814 16 17 18 19 16 H 0.000000 17 C 4.022442 0.000000 18 H 5.102418 1.080267 0.000000 19 H 3.727598 1.080282 1.796991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024575 0.5685126 0.5181594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672656107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.129517412184E-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 0.000006784 0.000003846 0.000032445 3 6 0.000090324 0.000004869 0.000117335 4 6 0.000122692 0.000003898 0.000075800 5 6 0.000109323 -0.000038738 0.000032453 6 6 0.000032457 -0.000045664 -0.000011903 7 1 -0.000011191 0.000000438 -0.000004426 8 1 -0.000003116 0.000003380 0.000002376 9 1 0.000012519 -0.000006104 0.000003841 10 1 0.000000320 -0.000006255 -0.000002847 11 16 -0.000504566 0.000089708 -0.000360899 12 8 -0.000435392 0.000075637 -0.000052086 13 8 0.000205066 -0.000138071 -0.000146106 14 6 0.000154360 0.000026786 0.000078990 15 1 0.000015040 0.000004504 0.000008293 16 1 0.000014530 0.000001177 0.000005115 17 6 0.000176911 0.000046045 0.000207726 18 1 0.000013634 0.000004800 0.000020820 19 1 0.000024071 0.000002404 0.000021326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504566 RMS 0.000121933 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 = 0.027902415 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.23290 # 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 2.725748 -1.194786 -0.540716 2 6 0 1.622069 -1.544502 0.147608 3 6 0 0.793703 -0.553004 0.855731 4 6 0 1.192985 0.874249 0.733834 5 6 0 2.424476 1.166663 -0.019680 6 6 0 3.144068 0.199708 -0.620557 7 1 0 3.341408 -1.930884 -1.055720 8 1 0 1.301094 -2.583585 0.219876 9 1 0 2.722468 2.214391 -0.071198 10 1 0 4.051997 0.418545 -1.179648 11 16 0 -2.278575 -0.113215 -0.875081 12 8 0 -1.987587 1.264040 -0.863898 13 8 0 -3.188737 -0.975008 -0.233033 14 6 0 0.476372 1.877463 1.267797 15 1 0 -0.442895 1.734869 1.817884 16 1 0 0.751513 2.918437 1.176730 17 6 0 -0.270010 -0.951879 1.573545 18 1 0 -0.571354 -1.984740 1.670275 19 1 0 -0.901746 -0.281257 2.137621 --------------------------------------------------------------------- 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 S 5.130775 4.278960 3.553592 3.951635 4.948585 12 O 5.325955 4.684087 3.740902 3.580604 4.493160 13 O 5.926559 4.859327 4.150098 4.853253 6.011691 14 C 4.215344 3.778530 2.485491 1.343536 2.440890 15 H 4.917943 4.219973 2.772955 2.142880 3.452726 16 H 4.875021 4.662058 3.486506 2.137700 2.701650 17 C 3.674734 2.442225 1.343816 2.486003 3.779794 18 H 4.047641 2.706184 2.139330 3.487640 4.665007 19 H 4.600732 3.453344 2.142810 2.773753 4.220684 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 S 5.437624 5.909379 4.485053 5.574443 6.360163 12 O 5.246513 6.216311 5.176313 4.869924 6.106647 13 O 6.452483 6.650812 4.790744 6.718690 7.434130 14 C 3.673873 5.301949 4.656098 2.636547 4.572037 15 H 4.600979 6.001357 4.923837 3.717270 5.560752 16 H 4.043024 5.933574 5.611582 2.436733 4.763945 17 C 4.218549 4.573163 2.638797 4.656756 5.304515 18 H 4.880992 4.769031 2.443018 5.613796 5.939126 19 H 4.920109 5.560849 3.719000 4.923624 6.002796 11 12 13 14 15 11 S 0.000000 12 O 1.407704 0.000000 13 O 1.408299 2.618031 0.000000 14 C 4.018016 3.315344 4.880788 0.000000 15 H 3.746624 3.130449 4.369135 1.080731 0.000000 16 H 4.752082 3.795242 5.715935 1.080567 1.799589 17 C 3.276196 3.715037 3.432670 2.942064 2.703370 18 H 3.591107 4.356871 3.390108 4.021981 3.724753 19 H 3.316665 3.546282 3.366247 2.704787 2.092257 16 17 18 19 16 H 0.000000 17 C 4.022477 0.000000 18 H 5.102422 1.080263 0.000000 19 H 3.727549 1.080281 1.797060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942449 0.5658390 0.5162829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5843857459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130075888000E-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 -0.000024828 2 6 0.000007649 0.000002237 0.000033119 3 6 0.000084634 0.000001435 0.000114079 4 6 0.000113293 0.000001627 0.000068924 5 6 0.000101073 -0.000037772 0.000028915 6 6 0.000029746 -0.000044020 -0.000011169 7 1 -0.000010664 0.000000470 -0.000003858 8 1 -0.000002764 0.000003063 0.000002557 9 1 0.000011537 -0.000005819 0.000003400 10 1 0.000000204 -0.000005958 -0.000002631 11 16 -0.000479401 0.000091404 -0.000336047 12 8 -0.000417505 0.000070973 -0.000040248 13 8 0.000208303 -0.000122260 -0.000149382 14 6 0.000138852 0.000023923 0.000066045 15 1 0.000013508 0.000004117 0.000006991 16 1 0.000012881 0.000001008 0.000003795 17 6 0.000173742 0.000041488 0.000199846 18 1 0.000013697 0.000004367 0.000020252 19 1 0.000023696 0.000001785 0.000020241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479401 RMS 0.000116052 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 = 0.030174997 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50219 # 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 2.724682 -1.196746 -0.542290 2 6 0 1.622634 -1.544806 0.149462 3 6 0 0.799248 -0.552343 0.862053 4 6 0 1.199463 0.874454 0.737817 5 6 0 2.430153 1.164838 -0.017838 6 6 0 3.146096 0.196875 -0.621435 7 1 0 3.336740 -1.933525 -1.060564 8 1 0 1.299398 -2.583215 0.221419 9 1 0 2.730541 2.211897 -0.068724 10 1 0 4.053319 0.414200 -1.182266 11 16 0 -2.287606 -0.110066 -0.883577 12 8 0 -2.005530 1.268837 -0.865647 13 8 0 -3.182894 -0.984026 -0.237339 14 6 0 0.484327 1.878875 1.271435 15 1 0 -0.434390 1.737632 1.822772 16 1 0 0.760316 2.919487 1.179073 17 6 0 -0.260527 -0.949985 1.586254 18 1 0 -0.562672 -1.982461 1.684559 19 1 0 -0.888808 -0.278388 2.153021 --------------------------------------------------------------------- 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 S 5.140076 4.291343 3.573724 3.969616 4.963077 12 O 5.344021 4.702191 3.764096 3.605359 4.517175 13 O 5.919265 4.853574 4.153609 4.859005 6.014324 14 C 4.215238 3.778380 2.485475 1.343514 2.440966 15 H 4.917705 4.219681 2.772874 2.142821 3.452759 16 H 4.874956 4.661931 3.486491 2.137689 2.701803 17 C 3.674651 2.442228 1.343767 2.485960 3.779596 18 H 4.047579 2.706220 2.139295 3.487607 4.664831 19 H 4.600586 3.453317 2.142705 2.773576 4.220312 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 S 5.448675 5.915201 4.494896 5.589034 6.369569 12 O 5.267636 6.231610 5.190623 4.894365 6.127014 13 O 6.449665 6.639645 4.781089 6.723917 7.430390 14 C 3.673840 5.301780 4.655870 2.636742 4.572048 15 H 4.600865 6.001037 4.923421 3.717455 5.560688 16 H 4.043067 5.933435 5.611367 2.437101 4.764058 17 C 4.218324 4.573109 2.638860 4.656494 5.304241 18 H 4.880786 4.769016 2.443152 5.613545 5.938859 19 H 4.919749 5.560743 3.719081 4.923145 6.002369 11 12 13 14 15 11 S 0.000000 12 O 1.407573 0.000000 13 O 1.408179 2.618463 0.000000 14 C 4.035292 3.337462 4.890921 0.000000 15 H 3.764668 3.148944 4.382437 1.080723 0.000000 16 H 4.766818 3.815158 5.726477 1.080544 1.799570 17 C 3.303723 3.738987 3.444834 2.942170 2.703600 18 H 3.616156 4.376794 3.399431 4.022038 3.724869 19 H 3.347522 3.571181 3.387415 2.704898 2.092820 16 17 18 19 16 H 0.000000 17 C 4.022528 0.000000 18 H 5.102441 1.080260 0.000000 19 H 3.727545 1.080280 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861662 0.5632260 0.5144332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069035365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.130606205576E-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 -0.000021474 2 6 0.000008206 0.000000813 0.000033496 3 6 0.000078866 -0.000001336 0.000110293 4 6 0.000104438 -0.000000182 0.000062458 5 6 0.000093505 -0.000036797 0.000025663 6 6 0.000027409 -0.000042602 -0.000010304 7 1 -0.000010132 0.000000464 -0.000003305 8 1 -0.000002463 0.000002781 0.000002698 9 1 0.000010639 -0.000005557 0.000002993 10 1 0.000000126 -0.000005702 -0.000002406 11 16 -0.000453518 0.000092437 -0.000310098 12 8 -0.000401278 0.000065623 -0.000029636 13 8 0.000210743 -0.000107420 -0.000152598 14 6 0.000124899 0.000021379 0.000054342 15 1 0.000012131 0.000003776 0.000005810 16 1 0.000011415 0.000000810 0.000002640 17 6 0.000169426 0.000037753 0.000190842 18 1 0.000013621 0.000004043 0.000019540 19 1 0.000023180 0.000001278 0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453518 RMS 0.000110283 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 = 0.032589178 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 = 10.77148 # 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 2.723645 -1.198773 -0.543741 2 6 0 1.623250 -1.545204 0.151436 3 6 0 0.804804 -0.551790 0.868402 4 6 0 1.205766 0.874577 0.741609 5 6 0 2.435688 1.162953 -0.016106 6 6 0 3.148077 0.193985 -0.622287 7 1 0 3.332144 -1.936218 -1.065211 8 1 0 1.297811 -2.582948 0.223154 9 1 0 2.738409 2.209351 -0.066429 10 1 0 4.054611 0.409811 -1.184813 11 16 0 -2.296502 -0.106738 -0.891946 12 8 0 -2.023683 1.273797 -0.867009 13 8 0 -3.176664 -0.993007 -0.241950 14 6 0 0.491877 1.880208 1.274564 15 1 0 -0.426348 1.740304 1.827044 16 1 0 0.768565 2.920479 1.180712 17 6 0 -0.250908 -0.948229 1.599084 18 1 0 -0.553727 -1.980342 1.699095 19 1 0 -0.875696 -0.275678 2.168572 --------------------------------------------------------------------- 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 2.525458 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 S 5.149336 4.303752 3.593744 3.987150 4.977232 12 O 5.362390 4.720605 3.787447 3.629927 4.541180 13 O 5.911604 4.847561 4.156879 4.864253 6.016450 14 C 4.215110 3.778210 2.485459 1.343493 2.441043 15 H 4.917444 4.219369 2.772801 2.142767 3.452795 16 H 4.874866 4.661783 3.486475 2.137679 2.701958 17 C 3.674566 2.442238 1.343722 2.485917 3.779382 18 H 4.047510 2.706256 2.139257 3.487572 4.664636 19 H 4.600435 3.453297 2.142606 2.773408 4.219922 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 S 5.459541 5.921037 4.504902 5.603220 6.378811 12 O 5.288949 6.247269 5.205310 4.918710 6.147611 13 O 6.446391 6.628121 4.771284 6.728596 7.426185 14 C 3.673798 5.301583 4.655615 2.636950 4.572054 15 H 4.600743 6.000685 4.922976 3.717651 5.560619 16 H 4.043100 5.933264 5.611125 2.437489 4.764165 17 C 4.218085 4.573057 2.638942 4.656207 5.303946 18 H 4.880560 4.768997 2.443302 5.613267 5.938563 19 H 4.919372 5.560635 3.719176 4.922637 6.001917 11 12 13 14 15 11 S 0.000000 12 O 1.407454 0.000000 13 O 1.408068 2.618867 0.000000 14 C 4.051763 3.358885 4.900345 0.000000 15 H 3.781791 3.166548 4.394993 1.080715 0.000000 16 H 4.780648 3.834237 5.736216 1.080522 1.799549 17 C 3.331335 3.763209 3.457089 2.942295 2.703878 18 H 3.641586 4.397167 3.409147 4.022110 3.725024 19 H 3.378461 3.596317 3.408758 2.705060 2.093499 16 17 18 19 16 H 0.000000 17 C 4.022594 0.000000 18 H 5.102473 1.080259 0.000000 19 H 3.727584 1.080278 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782459 0.5606761 0.5126093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350190929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131109086911E-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 -0.000019935 -0.000031116 -0.000018174 2 6 0.000008451 -0.000000428 0.000033581 3 6 0.000073036 -0.000003449 0.000105911 4 6 0.000096078 -0.000001555 0.000056326 5 6 0.000086540 -0.000035805 0.000022649 6 6 0.000025413 -0.000041383 -0.000009311 7 1 -0.000009589 0.000000422 -0.000002764 8 1 -0.000002208 0.000002535 0.000002803 9 1 0.000009818 -0.000005317 0.000002615 10 1 0.000000083 -0.000005486 -0.000002169 11 16 -0.000426811 0.000092867 -0.000283132 12 8 -0.000386449 0.000059412 -0.000019994 13 8 0.000212406 -0.000093391 -0.000155692 14 6 0.000112393 0.000019151 0.000043801 15 1 0.000010900 0.000003479 0.000004744 16 1 0.000010122 0.000000597 0.000001636 17 6 0.000163848 0.000034771 0.000180729 18 1 0.000013395 0.000003818 0.000018686 19 1 0.000022509 0.000000878 0.000017753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426811 RMS 0.000104583 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 = 0.035189188 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 = 11.04077 # 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 2.722640 -1.200878 -0.545057 2 6 0 1.623901 -1.545692 0.153523 3 6 0 0.810346 -0.551327 0.874744 4 6 0 1.211902 0.874629 0.745203 5 6 0 2.441102 1.161004 -0.014485 6 6 0 3.150024 0.191025 -0.623102 7 1 0 3.327626 -1.938987 -1.069629 8 1 0 1.296304 -2.582774 0.225076 9 1 0 2.746102 2.206747 -0.064313 10 1 0 4.055895 0.405350 -1.187272 11 16 0 -2.305224 -0.103242 -0.900140 12 8 0 -2.042113 1.278918 -0.867979 13 8 0 -3.170038 -1.001978 -0.246894 14 6 0 0.499057 1.881481 1.277200 15 1 0 -0.418736 1.742913 1.830717 16 1 0 0.776318 2.921426 1.181689 17 6 0 -0.241215 -0.946571 1.611952 18 1 0 -0.544603 -1.978340 1.713787 19 1 0 -0.862484 -0.273075 2.184163 --------------------------------------------------------------------- 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 S 5.158518 4.316120 3.613554 4.004193 4.991023 12 O 5.381128 4.739362 3.810959 3.654370 4.565257 13 O 5.903569 4.841262 4.159882 4.869016 6.018089 14 C 4.214959 3.778020 2.485443 1.343473 2.441122 15 H 4.917159 4.219036 2.772736 2.142718 3.452834 16 H 4.874753 4.661616 3.486458 2.137670 2.702115 17 C 3.674479 2.442256 1.343680 2.485875 3.779152 18 H 4.047432 2.706292 2.139217 3.487535 4.664422 19 H 4.600280 3.453283 2.142514 2.773249 4.219515 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 S 5.470199 5.926861 4.514997 5.616988 6.387875 12 O 5.310534 6.263360 5.220389 4.943051 6.168531 13 O 6.442669 6.616232 4.761290 6.732754 7.421523 14 C 3.673747 5.301357 4.655334 2.637171 4.572055 15 H 4.600613 6.000302 4.922501 3.717860 5.560545 16 H 4.043123 5.933062 5.610857 2.437896 4.764267 17 C 4.217831 4.573006 2.639043 4.655894 5.303631 18 H 4.880315 4.768974 2.443469 5.612962 5.938241 19 H 4.918978 5.560526 3.719287 4.922099 6.001440 11 12 13 14 15 11 S 0.000000 12 O 1.407347 0.000000 13 O 1.407963 2.619245 0.000000 14 C 4.067422 3.379707 4.909120 0.000000 15 H 3.797986 3.183332 4.406876 1.080706 0.000000 16 H 4.793593 3.852601 5.745231 1.080501 1.799524 17 C 3.358861 3.787624 3.469350 2.942438 2.704200 18 H 3.667205 4.417893 3.419132 4.022195 3.725216 19 H 3.409291 3.621572 3.430182 2.705270 2.094288 16 17 18 19 16 H 0.000000 17 C 4.022674 0.000000 18 H 5.102516 1.080260 0.000000 19 H 3.727662 1.080277 1.797284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705096 0.5581923 0.5108102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7689606670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.131585002898E-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 -0.000030709 -0.000014928 2 6 0.000008401 -0.000001494 0.000033376 3 6 0.000067168 -0.000004931 0.000100918 4 6 0.000088180 -0.000002512 0.000050493 5 6 0.000080121 -0.000034790 0.000019841 6 6 0.000023724 -0.000040336 -0.000008206 7 1 -0.000009030 0.000000345 -0.000002236 8 1 -0.000001996 0.000002323 0.000002874 9 1 0.000009063 -0.000005098 0.000002262 10 1 0.000000070 -0.000005304 -0.000001920 11 16 -0.000399341 0.000092838 -0.000255368 12 8 -0.000372771 0.000052130 -0.000011092 13 8 0.000213341 -0.000080013 -0.000158616 14 6 0.000101214 0.000017231 0.000034330 15 1 0.000009805 0.000003226 0.000003778 16 1 0.000008991 0.000000377 0.000000775 17 6 0.000156998 0.000032460 0.000169633 18 1 0.000013016 0.000003675 0.000017701 19 1 0.000021680 0.000000584 0.000016384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399341 RMS 0.000098950 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 = 0.038037770 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 = 11.31005 # 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 2.721669 -1.203074 -0.546223 2 6 0 1.624571 -1.546265 0.155716 3 6 0 0.815848 -0.550933 0.881043 4 6 0 1.217881 0.874623 0.748589 5 6 0 2.446411 1.158985 -0.012974 6 6 0 3.151955 0.187978 -0.623868 7 1 0 3.323193 -1.941856 -1.073784 8 1 0 1.294849 -2.582686 0.227177 9 1 0 2.753650 2.204076 -0.062381 10 1 0 4.057199 0.400788 -1.189620 11 16 0 -2.313733 -0.099589 -0.908111 12 8 0 -2.060887 1.284195 -0.868543 13 8 0 -3.163006 -1.010964 -0.252201 14 6 0 0.505903 1.882710 1.279358 15 1 0 -0.411518 1.745488 1.833810 16 1 0 0.783642 2.922341 1.182042 17 6 0 -0.231514 -0.944971 1.624774 18 1 0 -0.535391 -1.976407 1.728537 19 1 0 -0.849250 -0.270525 2.199683 --------------------------------------------------------------------- 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 1.089013 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 S 5.167583 4.328376 3.633051 4.020701 5.004423 12 O 5.400300 4.758489 3.834626 3.678748 4.589490 13 O 5.895146 4.834649 4.162589 4.873314 6.019258 14 C 4.214787 3.777811 2.485426 1.343453 2.441203 15 H 4.916852 4.218684 2.772678 2.142674 3.452876 16 H 4.874617 4.661431 3.486441 2.137661 2.702275 17 C 3.674389 2.442281 1.343640 2.485833 3.778906 18 H 4.047346 2.706330 2.139174 3.487496 4.664191 19 H 4.600121 3.453274 2.142426 2.773097 4.219091 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 S 5.480624 5.932649 4.525098 5.630320 6.396749 12 O 5.332475 6.279956 5.235871 4.967479 6.189869 13 O 6.438504 6.603963 4.751061 6.736418 7.416411 14 C 3.673687 5.301104 4.655028 2.637405 4.572051 15 H 4.600474 5.999890 4.921997 3.718082 5.560466 16 H 4.043138 5.932831 5.610564 2.438325 4.764366 17 C 4.217562 4.572957 2.639162 4.655555 5.303295 18 H 4.880050 4.768948 2.443652 5.612630 5.937893 19 H 4.918568 5.560415 3.719413 4.921532 6.000940 11 12 13 14 15 11 S 0.000000 12 O 1.407251 0.000000 13 O 1.407866 2.619600 0.000000 14 C 4.082264 3.400017 4.917308 0.000000 15 H 3.813248 3.199363 4.418162 1.080698 0.000000 16 H 4.805677 3.870370 5.753605 1.080482 1.799497 17 C 3.386120 3.812141 3.481527 2.942597 2.704564 18 H 3.692811 4.438861 3.429251 4.022292 3.725444 19 H 3.439812 3.646811 3.451586 2.705524 2.095180 16 17 18 19 16 H 0.000000 17 C 4.022767 0.000000 18 H 5.102571 1.080263 0.000000 19 H 3.727777 1.080275 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629844 0.5557779 0.5090351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090139527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132034340194E-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 -0.000011755 2 6 0.000008075 -0.000002394 0.000032896 3 6 0.000061310 -0.000005817 0.000095361 4 6 0.000080723 -0.000003086 0.000044911 5 6 0.000074199 -0.000033750 0.000017222 6 6 0.000022312 -0.000039434 -0.000007000 7 1 -0.000008455 0.000000236 -0.000001724 8 1 -0.000001826 0.000002145 0.000002907 9 1 0.000008367 -0.000004900 0.000001931 10 1 0.000000086 -0.000005153 -0.000001661 11 16 -0.000371341 0.000092523 -0.000227124 12 8 -0.000359991 0.000043597 -0.000002734 13 8 0.000213613 -0.000067151 -0.000161341 14 6 0.000091251 0.000015614 0.000025843 15 1 0.000008835 0.000003013 0.000002904 16 1 0.000008010 0.000000162 0.000000044 17 6 0.000148949 0.000030729 0.000157749 18 1 0.000012495 0.000003600 0.000016611 19 1 0.000020698 0.000000388 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371341 RMS 0.000093417 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 = 0.041206374 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57934 # 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 2.720734 -1.205372 -0.547222 2 6 0 1.625240 -1.546917 0.158006 3 6 0 0.821280 -0.550587 0.887263 4 6 0 1.223709 0.874572 0.751757 5 6 0 2.451634 1.156893 -0.011576 6 6 0 3.153887 0.184826 -0.624570 7 1 0 3.318854 -1.944848 -1.077639 8 1 0 1.293414 -2.582675 0.229450 9 1 0 2.761081 2.201332 -0.060638 10 1 0 4.058548 0.396096 -1.191835 11 16 0 -2.321988 -0.095792 -0.915814 12 8 0 -2.080066 1.289621 -0.868674 13 8 0 -3.155554 -1.019994 -0.257901 14 6 0 0.512451 1.883917 1.281050 15 1 0 -0.404661 1.748063 1.836334 16 1 0 0.790598 2.923237 1.181805 17 6 0 -0.221878 -0.943383 1.637464 18 1 0 -0.526186 -1.974493 1.743243 19 1 0 -0.836079 -0.267972 2.215017 --------------------------------------------------------------------- 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 S 5.176492 4.340444 3.652130 4.036628 5.017403 12 O 5.419964 4.778003 3.858431 3.703106 4.613951 13 O 5.886326 4.827693 4.164967 4.877164 6.019973 14 C 4.214594 3.777585 2.485408 1.343434 2.441286 15 H 4.916525 4.218314 2.772627 2.142634 3.452923 16 H 4.874462 4.661230 3.486424 2.137652 2.702438 17 C 3.674297 2.442313 1.343603 2.485791 3.778645 18 H 4.047254 2.706368 2.139129 3.487455 4.663944 19 H 4.599957 3.453271 2.142345 2.772951 4.218651 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 S 5.490790 5.938374 4.535124 5.643199 6.405418 12 O 5.354850 6.297126 5.251754 4.992078 6.211715 13 O 6.433901 6.591305 4.740549 6.739616 7.410858 14 C 3.673620 5.300826 4.654698 2.637653 4.572043 15 H 4.600329 5.999450 4.921466 3.718316 5.560383 16 H 4.043145 5.932573 5.610247 2.438773 4.764463 17 C 4.217280 4.572910 2.639298 4.655194 5.302941 18 H 4.879768 4.768919 2.443850 5.612274 5.937521 19 H 4.918141 5.560303 3.719552 4.920938 6.000417 11 12 13 14 15 11 S 0.000000 12 O 1.407167 0.000000 13 O 1.407776 2.619931 0.000000 14 C 4.096280 3.419890 4.924971 0.000000 15 H 3.827567 3.214689 4.428925 1.080690 0.000000 16 H 4.816921 3.887657 5.761418 1.080464 1.799468 17 C 3.412931 3.836652 3.493527 2.942770 2.704967 18 H 3.718199 4.459943 3.439364 4.022401 3.725702 19 H 3.469824 3.671886 3.472870 2.705818 2.096168 16 17 18 19 16 H 0.000000 17 C 4.022870 0.000000 18 H 5.102635 1.080268 0.000000 19 H 3.727924 1.080274 1.797447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556991 0.5534372 0.5072837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2555488684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132457545438E-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 -0.000008684 2 6 0.000007493 -0.000003134 0.000032160 3 6 0.000055532 -0.000006162 0.000089298 4 6 0.000073702 -0.000003315 0.000039582 5 6 0.000068737 -0.000032680 0.000014787 6 6 0.000021151 -0.000038651 -0.000005714 7 1 -0.000007866 0.000000099 -0.000001239 8 1 -0.000001691 0.000001998 0.000002912 9 1 0.000007727 -0.000004721 0.000001620 10 1 0.000000122 -0.000005031 -0.000001394 11 16 -0.000343123 0.000092189 -0.000198841 12 8 -0.000347876 0.000033630 0.000005245 13 8 0.000213260 -0.000054728 -0.000163809 14 6 0.000082389 0.000014287 0.000018245 15 1 0.000007980 0.000002840 0.000002112 16 1 0.000007162 -0.000000039 -0.000000576 17 6 0.000139848 0.000029495 0.000145333 18 1 0.000011846 0.000003577 0.000015442 19 1 0.000019582 0.000000279 0.000013521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347876 RMS 0.000088041 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 = 0.044765960 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 = 11.84862 # 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 2.719837 -1.207786 -0.548039 2 6 0 1.625886 -1.547641 0.160385 3 6 0 0.826610 -0.550265 0.893363 4 6 0 1.229392 0.874490 0.754693 5 6 0 2.456789 1.154723 -0.010294 6 6 0 3.155836 0.181554 -0.625197 7 1 0 3.314619 -1.947988 -1.081156 8 1 0 1.291966 -2.582730 0.231884 9 1 0 2.768424 2.198507 -0.059088 10 1 0 4.059971 0.391243 -1.193890 11 16 0 -2.329947 -0.091862 -0.923210 12 8 0 -2.099700 1.295179 -0.868329 13 8 0 -3.147672 -1.029091 -0.264026 14 6 0 0.518734 1.885123 1.282282 15 1 0 -0.398134 1.750673 1.838296 16 1 0 0.797248 2.924131 1.181005 17 6 0 -0.212380 -0.941765 1.649936 18 1 0 -0.517087 -1.972547 1.757807 19 1 0 -0.823057 -0.265360 2.230052 --------------------------------------------------------------------- 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 S 5.185206 4.352251 3.670685 4.051924 5.029934 12 O 5.440162 4.797903 3.882334 3.727470 4.638700 13 O 5.877096 4.820361 4.166982 4.880584 6.020250 14 C 4.214383 3.777342 2.485390 1.343416 2.441371 15 H 4.916179 4.217928 2.772582 2.142599 3.452973 16 H 4.874288 4.661014 3.486406 2.137643 2.702605 17 C 3.674202 2.442350 1.343568 2.485750 3.778372 18 H 4.047156 2.706407 2.139082 3.487413 4.663683 19 H 4.599789 3.453273 2.142268 2.772813 4.218196 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 S 5.500672 5.944012 4.544988 5.655607 6.413869 12 O 5.377726 6.314925 5.268020 5.016922 6.234151 13 O 6.428866 6.578243 4.729704 6.742372 7.404871 14 C 3.673545 5.300524 4.654346 2.637914 4.572031 15 H 4.600177 5.998985 4.920911 3.718563 5.560297 16 H 4.043146 5.932291 5.609910 2.439240 4.764558 17 C 4.216985 4.572863 2.639449 4.654812 5.302570 18 H 4.879470 4.768888 2.444062 5.611897 5.937128 19 H 4.917700 5.560190 3.719705 4.920319 5.999873 11 12 13 14 15 11 S 0.000000 12 O 1.407092 0.000000 13 O 1.407692 2.620240 0.000000 14 C 4.109459 3.439384 4.932165 0.000000 15 H 3.840931 3.229337 4.439234 1.080682 0.000000 16 H 4.827348 3.904557 5.768750 1.080446 1.799437 17 C 3.439114 3.861030 3.505255 2.942957 2.705403 18 H 3.743166 4.480992 3.449332 4.022521 3.725989 19 H 3.499126 3.696629 3.493930 2.706150 2.097241 16 17 18 19 16 H 0.000000 17 C 4.022984 0.000000 18 H 5.102709 1.080275 0.000000 19 H 3.728102 1.080271 1.797532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486841 0.5511750 0.5055564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0090474148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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) = -0.132855231961E-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 -0.000005760 2 6 0.000006678 -0.000003719 0.000031196 3 6 0.000049896 -0.000006036 0.000082867 4 6 0.000067108 -0.000003244 0.000034497 5 6 0.000063712 -0.000031588 0.000012542 6 6 0.000020201 -0.000037970 -0.000004378 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 -0.000004932 -0.000001120 11 16 -0.000315159 0.000092013 -0.000170927 12 8 -0.000336207 0.000022090 0.000012967 13 8 0.000212402 -0.000042606 -0.000166039 14 6 0.000074522 0.000013241 0.000011441 15 1 0.000007228 0.000002702 0.000001395 16 1 0.000006437 -0.000000218 -0.000001097 17 6 0.000129923 0.000028681 0.000132673 18 1 0.000011087 0.000003599 0.000014221 19 1 0.000018353 0.000000244 0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336207 RMS 0.000082906 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 = 0.048837008 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 = 12.11790 # 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 -12.11790 2 -0.00952 -11.84862 3 -0.00948 -11.57934 4 -0.00943 -11.31005 5 -0.00938 -11.04077 6 -0.00933 -10.77148 7 -0.00928 -10.50219 8 -0.00922 -10.23290 9 -0.00917 -9.96362 10 -0.00910 -9.69433 11 -0.00904 -9.42505 12 -0.00897 -9.15577 13 -0.00890 -8.88648 14 -0.00882 -8.61719 15 -0.00874 -8.34790 16 -0.00865 -8.07861 17 -0.00856 -7.80931 18 -0.00846 -7.54000 19 -0.00835 -7.27070 20 -0.00823 -7.00139 21 -0.00811 -6.73209 22 -0.00798 -6.46278 23 -0.00784 -6.19347 24 -0.00768 -5.92416 25 -0.00752 -5.65486 26 -0.00734 -5.38555 27 -0.00715 -5.11625 28 -0.00695 -4.84695 29 -0.00673 -4.57764 30 -0.00649 -4.30834 31 -0.00623 -4.03905 32 -0.00595 -3.76975 33 -0.00564 -3.50045 34 -0.00531 -3.23116 35 -0.00494 -2.96187 36 -0.00454 -2.69259 37 -0.00411 -2.42331 38 -0.00365 -2.15403 39 -0.00315 -1.88475 40 -0.00262 -1.61548 41 -0.00207 -1.34621 42 -0.00151 -1.07694 43 -0.00098 -0.80768 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53840 49 -0.00239 0.80762 50 -0.00481 1.07688 51 -0.00832 1.34614 52 -0.01290 1.61543 53 -0.01838 1.88471 54 -0.02450 2.15400 55 -0.03095 2.42328 56 -0.03738 2.69255 57 -0.04351 2.96180 58 -0.04902 3.23096 59 -0.05370 3.49991 60 -0.05744 3.76842 61 -0.06033 4.03651 62 -0.06255 4.30472 63 -0.06428 4.57297 64 -0.06564 4.84126 65 -0.06675 5.10985 66 -0.06768 5.37871 67 -0.06846 5.64766 68 -0.06912 5.91660 69 -0.06967 6.18550 70 -0.07015 6.45435 71 -0.07056 6.72322 72 -0.07093 6.99217 73 -0.07126 7.26121 74 -0.07156 7.53033 75 -0.07184 7.79950 76 -0.07210 8.06871 77 -0.07234 8.33793 78 -0.07257 8.60717 79 -0.07278 8.87641 80 -0.07299 9.14567 81 -0.07318 9.41493 82 -0.07336 9.68420 83 -0.07353 9.95348 84 -0.07370 10.22277 85 -0.07385 10.49206 86 -0.07400 10.76136 87 -0.07414 11.03066 88 -0.07427 11.29997 89 -0.07439 11.56927 90 -0.07450 11.83858 91 -0.07460 12.10789 92 -0.07470 12.37719 93 -0.07479 12.64650 94 -0.07487 12.91581 95 -0.07494 13.18511 96 -0.07500 13.45442 97 -0.07506 13.72373 98 -0.07510 13.99303 99 -0.07514 14.26234 -------------------------------------------------------------------------- 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 2.719837 -1.207786 -0.548039 2 6 0 1.625886 -1.547641 0.160385 3 6 0 0.826610 -0.550265 0.893363 4 6 0 1.229392 0.874490 0.754693 5 6 0 2.456789 1.154723 -0.010294 6 6 0 3.155836 0.181554 -0.625197 7 1 0 3.314619 -1.947988 -1.081156 8 1 0 1.291966 -2.582730 0.231884 9 1 0 2.768424 2.198507 -0.059088 10 1 0 4.059971 0.391243 -1.193890 11 16 0 -2.329947 -0.091862 -0.923210 12 8 0 -2.099700 1.295179 -0.868329 13 8 0 -3.147672 -1.029091 -0.264026 14 6 0 0.518734 1.885123 1.282282 15 1 0 -0.398134 1.750673 1.838296 16 1 0 0.797248 2.924131 1.181005 17 6 0 -0.212380 -0.941765 1.649936 18 1 0 -0.517087 -1.972547 1.757807 19 1 0 -0.823057 -0.265360 2.230052 --------------------------------------------------------------------- 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 S 5.185206 4.352251 3.670685 4.051924 5.029934 12 O 5.440162 4.797903 3.882334 3.727470 4.638700 13 O 5.877096 4.820361 4.166982 4.880584 6.020250 14 C 4.214383 3.777342 2.485390 1.343416 2.441371 15 H 4.916179 4.217928 2.772582 2.142599 3.452973 16 H 4.874288 4.661014 3.486406 2.137643 2.702605 17 C 3.674202 2.442350 1.343568 2.485750 3.778372 18 H 4.047156 2.706407 2.139082 3.487413 4.663683 19 H 4.599789 3.453273 2.142268 2.772813 4.218196 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 S 5.500672 5.944012 4.544988 5.655607 6.413869 12 O 5.377726 6.314925 5.268020 5.016922 6.234151 13 O 6.428866 6.578243 4.729704 6.742372 7.404871 14 C 3.673545 5.300524 4.654346 2.637914 4.572031 15 H 4.600177 5.998985 4.920911 3.718563 5.560297 16 H 4.043146 5.932291 5.609910 2.439240 4.764558 17 C 4.216985 4.572863 2.639449 4.654812 5.302570 18 H 4.879470 4.768888 2.444062 5.611897 5.937128 19 H 4.917700 5.560190 3.719705 4.920319 5.999873 11 12 13 14 15 11 S 0.000000 12 O 1.407092 0.000000 13 O 1.407692 2.620240 0.000000 14 C 4.109459 3.439384 4.932165 0.000000 15 H 3.840931 3.229337 4.439234 1.080682 0.000000 16 H 4.827348 3.904557 5.768750 1.080446 1.799437 17 C 3.439114 3.861030 3.505255 2.942957 2.705403 18 H 3.743166 4.480992 3.449332 4.022521 3.725989 19 H 3.499126 3.696629 3.493930 2.706150 2.097241 16 17 18 19 16 H 0.000000 17 C 4.022984 0.000000 18 H 5.102709 1.080275 0.000000 19 H 3.728102 1.080271 1.797532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486841 0.5511750 0.5055564 ********************************************************************** 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 3.930890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968033 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854834 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 S 0.000000 0.000000 0.000000 0.000000 4.854294 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570556 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330070 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840998 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842796 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837127 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838013 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069110 4 C 0.031967 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 S 1.145706 12 O -0.570556 13 O -0.576602 14 C -0.330070 15 H 0.159002 16 H 0.157204 17 C -0.389935 18 H 0.162873 19 H 0.161987 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 0.069110 4 C 0.031967 5 C 0.001064 6 C -0.007749 11 S 1.145706 12 O -0.570556 13 O -0.576602 14 C -0.013865 17 C -0.065074 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069110 4 C 0.031967 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 S 1.145706 12 O -0.570556 13 O -0.576602 14 C -0.330070 15 H 0.159002 16 H 0.157204 17 C -0.389935 18 H 0.162873 19 H 0.161987 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 0.069110 4 C 0.031967 5 C 0.001064 6 C -0.007749 11 S 1.145706 12 O -0.570556 13 O -0.576602 14 C -0.013865 17 C -0.065074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220090474148D+02 E-N=-5.727540904606D+02 KE=-3.406294580631D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.844 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 5 minutes 24.3 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Jan 28 17:50:08 2018.