Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040201/Gau-39554.inp" -scrdir="/home/scan-user-1/run/10040201/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 39555. 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 7-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.434658.cx1/rwf --------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65604 -0.72964 -0.64548 C 0.65624 0.73021 -0.64503 C 1.80193 1.41353 -0.05833 C 2.85302 0.72364 0.4467 C 2.85281 -0.72435 0.44627 C 1.80153 -1.41364 -0.05919 C -0.48526 -1.41265 -0.9913 C -0.48488 1.41375 -0.99039 H 1.78435 2.50328 -0.05818 H 3.71983 1.23122 0.86868 H 3.71948 -1.23243 0.86796 H 1.78364 -2.50338 -0.05967 H -1.17756 -1.09137 -1.76374 H -1.17734 1.0931 -1.76295 H -0.60116 2.46605 -0.75758 H -0.60182 -2.46507 -0.75915 S -1.81094 0.00006 0.37051 O -3.12579 0.00001 -0.18067 O -1.42208 -0.00094 1.74029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656043 -0.729641 -0.645483 2 6 0 0.656242 0.730212 -0.645028 3 6 0 1.801933 1.413531 -0.058334 4 6 0 2.853015 0.723640 0.446702 5 6 0 2.852807 -0.724345 0.446270 6 6 0 1.801532 -1.413635 -0.059186 7 6 0 -0.485264 -1.412653 -0.991295 8 6 0 -0.484879 1.413748 -0.990393 9 1 0 1.784352 2.503281 -0.058175 10 1 0 3.719834 1.231223 0.868684 11 1 0 3.719477 -1.232429 0.867956 12 1 0 1.783639 -2.503380 -0.059673 13 1 0 -1.177562 -1.091374 -1.763735 14 1 0 -1.177335 1.093103 -1.762949 15 1 0 -0.601160 2.466050 -0.757584 16 1 0 -0.601820 -2.465074 -0.759152 17 16 0 -1.810941 0.000055 0.370507 18 8 0 -3.125789 0.000007 -0.180670 19 8 0 -1.422079 -0.000935 1.740293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459853 0.000000 3 C 2.500199 1.457307 0.000000 4 C 2.851592 2.453106 1.354911 0.000000 5 C 2.453105 2.851590 2.435051 1.447985 0.000000 6 C 1.457305 2.500196 2.827166 2.435053 1.354912 7 C 1.374290 2.452510 3.753532 4.216123 3.699065 8 C 2.452505 1.374284 2.469462 3.699058 4.216111 9 H 3.474161 2.181926 1.089892 2.136367 3.437096 10 H 3.940115 3.453684 2.137976 1.089534 2.180462 11 H 3.453682 3.940113 3.396482 2.180463 1.089534 12 H 2.181925 3.474159 3.916954 3.437097 2.136367 13 H 2.177945 2.816473 4.249745 4.942252 4.611150 14 H 2.816452 2.177944 3.447379 4.611158 4.942248 15 H 3.435923 2.146360 2.715070 4.051867 4.853635 16 H 2.146361 3.435927 4.616574 4.853645 4.051867 17 S 2.765990 2.766122 3.903163 4.720367 4.720280 18 O 3.879522 3.879766 5.127910 6.055026 6.054862 19 O 3.246772 3.247114 3.953483 4.524911 4.524651 6 7 8 9 10 6 C 0.000000 7 C 2.469466 0.000000 8 C 3.753521 2.826401 0.000000 9 H 3.916954 4.621299 2.684310 0.000000 10 H 3.396483 5.304003 4.600988 2.494652 0.000000 11 H 2.137976 4.600994 5.303991 4.307895 2.463652 12 H 1.089892 2.684311 4.621288 5.006661 4.307895 13 H 3.447367 1.085891 2.711734 4.960183 6.025660 14 H 4.249729 2.711683 1.085887 3.696816 5.561190 15 H 4.616562 3.887466 1.084002 2.486207 4.779177 16 H 2.715065 1.084004 3.887468 5.556054 5.915163 17 S 3.902963 2.368052 2.368336 4.401822 5.688007 18 O 5.127537 3.102433 3.103018 5.512792 7.034173 19 O 3.952912 3.214365 3.215014 4.448234 5.358842 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561177 3.696796 0.000000 14 H 6.025656 4.960162 2.184477 0.000000 15 H 5.915153 5.556040 3.741637 1.796586 0.000000 16 H 4.779174 2.486192 1.796585 3.741584 4.931124 17 S 5.687881 4.401505 2.479390 2.479485 2.969392 18 O 7.033931 5.512175 2.737297 2.737689 3.576024 19 O 5.358465 4.447329 3.677915 3.678250 3.605456 16 17 18 19 16 H 0.000000 17 S 2.969001 0.000000 18 O 3.575148 1.425700 0.000000 19 O 3.604446 1.423913 2.567631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052366 0.7010623 0.6545913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7074939230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174077299E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09181 -1.03166 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85896 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125542 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172207 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412705 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844507 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834135 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834112 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659779 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672814 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643848 Mulliken charges: 1 1 C 0.051314 2 C 0.051145 3 C -0.172146 4 C -0.125542 5 C -0.125480 6 C -0.172207 7 C -0.412705 8 C -0.412526 9 H 0.155482 10 H 0.150229 11 H 0.150225 12 H 0.155493 13 H 0.175715 14 H 0.175691 15 H 0.165865 16 H 0.165888 17 S 1.340221 18 O -0.672814 19 O -0.643848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051314 2 C 0.051145 3 C -0.016664 4 C 0.024687 5 C 0.024745 6 C -0.016714 7 C -0.071102 8 C -0.070970 17 S 1.340221 18 O -0.672814 19 O -0.643848 APT charges: 1 1 C 0.051314 2 C 0.051145 3 C -0.172146 4 C -0.125542 5 C -0.125480 6 C -0.172207 7 C -0.412705 8 C -0.412526 9 H 0.155482 10 H 0.150229 11 H 0.150225 12 H 0.155493 13 H 0.175715 14 H 0.175691 15 H 0.165865 16 H 0.165888 17 S 1.340221 18 O -0.672814 19 O -0.643848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051314 2 C 0.051145 3 C -0.016664 4 C 0.024687 5 C 0.024745 6 C -0.016714 7 C -0.071102 8 C -0.070970 17 S 1.340221 18 O -0.672814 19 O -0.643848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2225 Y= 0.0030 Z= -1.9521 Tot= 3.7677 N-N= 3.377074939230D+02 E-N=-6.035141297453D+02 KE=-3.434117100367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.057 -0.011 83.326 27.293 -0.003 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036099 -0.000017812 -0.000006365 2 6 -0.000042398 0.000019536 -0.000006171 3 6 0.000009437 0.000000570 0.000007858 4 6 -0.000004399 0.000010057 -0.000002091 5 6 -0.000004498 -0.000009299 -0.000001871 6 6 0.000009066 -0.000000624 0.000006454 7 6 0.000038017 -0.000003728 -0.000012233 8 6 0.000040569 0.000002871 -0.000011844 9 1 0.000000057 -0.000000298 -0.000000140 10 1 -0.000000042 -0.000000038 -0.000000273 11 1 0.000000115 -0.000000044 -0.000000123 12 1 -0.000000073 0.000000074 -0.000000040 13 1 -0.000002561 0.000002592 0.000006497 14 1 -0.000003975 -0.000003976 0.000009634 15 1 0.000000038 -0.000001603 0.000001004 16 1 0.000000464 0.000000790 -0.000000424 17 16 0.000002809 -0.000012545 0.000000834 18 8 -0.000006365 0.000006703 0.000000724 19 8 -0.000000161 0.000006775 0.000008569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042398 RMS 0.000012102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701728 -0.726837 -0.663702 2 6 0 0.701925 0.727422 -0.663248 3 6 0 1.844269 1.412861 -0.079812 4 6 0 2.896959 0.722464 0.426287 5 6 0 2.896751 -0.723152 0.425856 6 6 0 1.843869 -1.412948 -0.080664 7 6 0 -0.454030 -1.403960 -0.998783 8 6 0 -0.453646 1.405066 -0.997888 9 1 0 1.826965 2.502479 -0.079504 10 1 0 3.762933 1.231638 0.848012 11 1 0 3.762576 -1.232827 0.847284 12 1 0 1.826253 -2.502561 -0.081003 13 1 0 -1.125771 -1.094331 -1.794827 14 1 0 -1.125548 1.096076 -1.794039 15 1 0 -0.571829 2.455719 -0.757784 16 1 0 -0.572481 -2.454738 -0.759351 17 16 0 -1.759143 0.000060 0.341486 18 8 0 -3.080237 0.000020 -0.199085 19 8 0 -1.379582 -0.000919 1.716105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454259 0.000000 3 C 2.494922 1.454364 0.000000 4 C 2.847383 2.450569 1.356813 0.000000 5 C 2.450567 2.847380 2.434331 1.445615 0.000000 6 C 1.454362 2.494920 2.825809 2.434333 1.356813 7 C 1.380779 2.447775 3.749822 4.216827 3.704164 8 C 2.447770 1.380771 2.474538 3.704156 4.216814 9 H 3.469283 2.181123 1.089755 2.137561 3.435771 10 H 3.935973 3.450784 2.138918 1.089505 2.179378 11 H 3.450782 3.935971 3.396921 2.179379 1.089506 12 H 2.181121 3.469281 3.915463 3.435773 2.137561 13 H 2.180424 2.817752 4.248344 4.941300 4.609761 14 H 2.817731 2.180424 3.443652 4.609771 4.941296 15 H 3.429207 2.149045 2.717486 4.054465 4.851522 16 H 2.149047 3.429212 4.610942 4.851532 4.054465 17 S 2.755842 2.755976 3.893338 4.712573 4.712484 18 O 3.879104 3.879344 5.124559 6.053089 6.052926 19 O 3.243807 3.244144 3.951874 4.525010 4.524753 6 7 8 9 10 6 C 0.000000 7 C 2.474543 0.000000 8 C 3.749810 2.809026 0.000000 9 H 3.915463 4.616088 2.692383 0.000000 10 H 3.396922 5.304696 4.606187 2.494653 0.000000 11 H 2.138917 4.606193 5.304683 4.307904 2.464466 12 H 1.089755 2.692385 4.616077 5.005040 4.307904 13 H 3.443637 1.086643 2.708108 4.959639 6.024463 14 H 4.248327 2.708052 1.086638 3.692550 5.558421 15 H 4.610929 3.868989 1.084199 2.493283 4.781957 16 H 2.717479 1.084202 3.868994 5.549192 5.913443 17 S 3.893135 2.338998 2.339292 4.393120 5.680377 18 O 5.124190 3.083446 3.084027 5.509740 7.031520 19 O 3.951309 3.193084 3.193729 4.446702 5.358940 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.558405 3.692526 0.000000 14 H 6.024460 4.959617 2.190407 0.000000 15 H 5.913432 5.549177 3.739674 1.796958 0.000000 16 H 4.781952 2.493265 1.796955 3.739618 4.910458 17 S 5.680248 4.392798 2.482475 2.482571 2.940812 18 O 7.031279 5.509128 2.750260 2.750641 3.554535 19 O 5.358566 4.445805 3.686002 3.686331 3.578780 16 17 18 19 16 H 0.000000 17 S 2.940415 0.000000 18 O 3.553671 1.427412 0.000000 19 O 3.577782 1.426059 2.561285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206926 0.7029168 0.6560445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9984450660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.082143 0.000016 -0.037859 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370319480891E-02 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=8.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.02D-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 0.001010442 0.000953192 0.000631863 2 6 0.001003629 -0.000952265 0.000631566 3 6 -0.000513313 -0.000138471 -0.000484505 4 6 0.000226207 -0.000516507 -0.000005205 5 6 0.000226311 0.000517228 -0.000004672 6 6 -0.000513475 0.000138838 -0.000486049 7 6 -0.003512274 0.001996947 0.002759477 8 6 -0.003509961 -0.001998567 0.002758363 9 1 -0.000018170 -0.000016915 -0.000015657 10 1 -0.000014987 0.000004595 -0.000004786 11 1 -0.000014839 -0.000004663 -0.000004630 12 1 -0.000018275 0.000016699 -0.000015565 13 1 0.000360480 -0.000209489 -0.000121180 14 1 0.000359020 0.000208000 -0.000117983 15 1 -0.000221127 -0.000204234 0.000295110 16 1 -0.000220540 0.000203152 0.000293707 17 16 0.005026748 -0.000014557 -0.005388507 18 8 0.000659527 0.000007998 0.000507604 19 8 -0.000315402 0.000009019 -0.001228949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388507 RMS 0.001398709 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 = 0.000004788 at pt 43 Maximum DWI gradient std dev = 0.055094921 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704657 -0.723531 -0.661438 2 6 0 0.704845 0.724115 -0.660980 3 6 0 1.842796 1.412106 -0.081508 4 6 0 2.897564 0.720855 0.426111 5 6 0 2.897358 -0.721541 0.425682 6 6 0 1.842399 -1.412191 -0.082364 7 6 0 -0.467127 -1.395148 -0.986576 8 6 0 -0.466750 1.396247 -0.985676 9 1 0 1.825980 2.501558 -0.080460 10 1 0 3.762275 1.232087 0.847821 11 1 0 3.761918 -1.233273 0.847097 12 1 0 1.825271 -2.501639 -0.081959 13 1 0 -1.115011 -1.099748 -1.807812 14 1 0 -1.114831 1.101476 -1.806970 15 1 0 -0.583727 2.446156 -0.741096 16 1 0 -0.584357 -2.445196 -0.742693 17 16 0 -1.751168 0.000033 0.332937 18 8 0 -3.078229 0.000048 -0.197470 19 8 0 -1.380613 -0.000888 1.712343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447646 0.000000 3 C 2.488498 1.450536 0.000000 4 C 2.842156 2.447406 1.359427 0.000000 5 C 2.447400 2.842159 2.433474 1.442396 0.000000 6 C 1.450529 2.488499 2.824297 2.433476 1.359428 7 C 1.389195 2.443523 3.746407 4.218329 3.710522 8 C 2.443519 1.389181 2.480277 3.710513 4.218315 9 H 3.463539 2.180196 1.089582 2.139114 3.434006 10 H 3.930818 3.447085 2.140201 1.089460 2.177831 11 H 3.447079 3.930822 3.397553 2.177832 1.089460 12 H 2.180192 3.463540 3.913785 3.434009 2.139116 13 H 2.183325 2.820208 4.247136 4.940219 4.607671 14 H 2.820183 2.183326 3.438207 4.607693 4.940221 15 H 3.422455 2.152269 2.718884 4.056899 4.849086 16 H 2.152275 3.422462 4.605107 4.849098 4.056898 17 S 2.746526 2.746664 3.883593 4.705207 4.705111 18 O 3.879312 3.879531 5.120922 6.051324 6.051169 19 O 3.241204 3.241516 3.950294 4.525274 4.525028 6 7 8 9 10 6 C 0.000000 7 C 2.480283 0.000000 8 C 3.746394 2.791394 0.000000 9 H 3.913784 4.611259 2.701433 0.000000 10 H 3.397554 5.306149 4.612300 2.494494 0.000000 11 H 2.140201 4.612308 5.306134 4.307804 2.465360 12 H 1.089583 2.701434 4.611245 5.003198 4.307805 13 H 3.438178 1.086942 2.706685 4.960099 6.023102 14 H 4.247117 2.706603 1.086933 3.686386 5.554380 15 H 4.605091 3.850905 1.084349 2.499240 4.783969 16 H 2.718875 1.084353 3.850915 5.542441 5.911459 17 S 3.883372 2.310066 2.310385 4.384577 5.672840 18 O 5.120571 3.063839 3.064386 5.506588 7.028730 19 O 3.949754 3.172157 3.172764 4.445067 5.358818 11 12 13 14 15 11 H 0.000000 12 H 2.494494 0.000000 13 H 5.554350 3.686343 0.000000 14 H 6.023106 4.960071 2.201225 0.000000 15 H 5.911445 5.542419 3.740800 1.796196 0.000000 16 H 4.783962 2.499213 1.796190 3.740718 4.891352 17 S 5.672700 4.384224 2.489382 2.489438 2.915473 18 O 7.028500 5.506005 2.767125 2.767411 3.535748 19 O 5.358456 4.444206 3.697233 3.697486 3.555617 16 17 18 19 16 H 0.000000 17 S 2.915060 0.000000 18 O 3.534952 1.429133 0.000000 19 O 3.554696 1.428311 2.555246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359683 0.7046330 0.6574604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2735055947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000058 0.000000 0.000049 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.264359424142E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.42D-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 0.002097863 0.001968932 0.001445628 2 6 0.002095677 -0.001970514 0.001445416 3 6 -0.001055675 -0.000383881 -0.001114401 4 6 0.000480981 -0.001124995 -0.000037839 5 6 0.000481732 0.001125202 -0.000036990 6 6 -0.001054634 0.000384846 -0.001115059 7 6 -0.007970250 0.004941257 0.006681407 8 6 -0.007971612 -0.004944534 0.006680418 9 1 -0.000045957 -0.000042530 -0.000039051 10 1 -0.000035843 0.000017557 -0.000004344 11 1 -0.000035862 -0.000017483 -0.000004286 12 1 -0.000045832 0.000042564 -0.000039103 13 1 0.000710695 -0.000391386 -0.000446643 14 1 0.000709917 0.000391107 -0.000446794 15 1 -0.000535039 -0.000452094 0.000723992 16 1 -0.000534451 0.000451341 0.000723590 17 16 0.011887463 -0.000013586 -0.012730593 18 8 0.001566935 0.000008049 0.001175260 19 8 -0.000746107 0.000010147 -0.002860609 ------------------------------------------------------------------- Cartesian Forces: Max 0.012730593 RMS 0.003281138 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 = 0.000005532 at pt 69 Maximum DWI gradient std dev = 0.025706458 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 0.708055 -0.720172 -0.658942 2 6 0 0.708240 0.720753 -0.658485 3 6 0 1.841148 1.411375 -0.083408 4 6 0 2.898321 0.718978 0.426003 5 6 0 2.898116 -0.719664 0.425575 6 6 0 1.840753 -1.411458 -0.084265 7 6 0 -0.480666 -1.386391 -0.974608 8 6 0 -0.480291 1.387484 -0.973711 9 1 0 1.825031 2.500649 -0.081241 10 1 0 3.761519 1.232553 0.847821 11 1 0 3.761162 -1.233738 0.847099 12 1 0 1.824323 -2.500729 -0.082741 13 1 0 -1.102936 -1.106528 -1.821085 14 1 0 -1.102763 1.108257 -1.820239 15 1 0 -0.594628 2.437120 -0.725995 16 1 0 -0.595246 -2.436173 -0.727599 17 16 0 -1.743397 0.000026 0.324610 18 8 0 -3.076186 0.000057 -0.195958 19 8 0 -1.381570 -0.000876 1.708660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440926 0.000000 3 C 2.481659 1.446082 0.000000 4 C 2.836463 2.443885 1.362544 0.000000 5 C 2.443878 2.836467 2.432606 1.438643 0.000000 6 C 1.446075 2.481660 2.822833 2.432608 1.362546 7 C 1.398767 2.439976 3.743334 4.220408 3.717688 8 C 2.439972 1.398751 2.486421 3.717677 4.220392 9 H 3.457609 2.179096 1.089396 2.140934 3.432025 10 H 3.925190 3.442879 2.141726 1.089404 2.175985 11 H 3.442872 3.925195 3.398369 2.175986 1.089405 12 H 2.179092 3.457610 3.912140 3.432027 2.140936 13 H 2.186215 2.823287 4.245820 4.938819 4.604949 14 H 2.823265 2.186221 3.431483 4.604977 4.938826 15 H 3.416134 2.155907 2.719940 4.059532 4.846716 16 H 2.155914 3.416143 4.599415 4.846729 4.059530 17 S 2.737823 2.737963 3.873931 4.698161 4.698062 18 O 3.879893 3.880105 5.117095 6.049663 6.049512 19 O 3.238743 3.239047 3.948655 4.525580 4.525338 6 7 8 9 10 6 C 0.000000 7 C 2.486428 0.000000 8 C 3.743319 2.773875 0.000000 9 H 3.912139 4.606888 2.711116 0.000000 10 H 3.398370 5.308130 4.618976 2.494236 0.000000 11 H 2.141727 4.618985 5.308114 4.307675 2.466291 12 H 1.089396 2.711116 4.606873 5.001378 4.307676 13 H 3.431447 1.087229 2.706626 4.961025 6.021402 14 H 4.245804 2.706541 1.087220 3.678973 5.549346 15 H 4.599396 3.833279 1.084515 2.504893 4.785802 16 H 2.719928 1.084520 3.833293 5.536038 5.909560 17 S 3.873706 2.281361 2.281690 4.376243 5.665419 18 O 5.116751 3.043889 3.044425 5.503457 7.025862 19 O 3.948125 3.151381 3.151977 4.443384 5.358522 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 5.549310 3.678924 0.000000 14 H 6.021411 4.960999 2.214785 0.000000 15 H 5.909545 5.536014 3.743667 1.794839 0.000000 16 H 4.785793 2.504860 1.794830 3.743583 4.873293 17 S 5.665275 4.375881 2.497730 2.497791 2.891862 18 O 7.025635 5.502885 2.785549 2.785820 3.518287 19 O 5.358165 4.442537 3.709339 3.709586 3.534211 16 17 18 19 16 H 0.000000 17 S 2.891446 0.000000 18 O 3.517516 1.430845 0.000000 19 O 3.533317 1.430564 2.549371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510897 0.7062686 0.6588266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5379706869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622391763045E-03 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.93D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003425172 0.003022303 0.002535788 2 6 0.003422908 -0.003025360 0.002534964 3 6 -0.001727690 -0.000669282 -0.001958363 4 6 0.000839276 -0.001950342 -0.000065070 5 6 0.000840273 0.001950459 -0.000063783 6 6 -0.001726204 0.000670887 -0.001959058 7 6 -0.013365528 0.008502998 0.011321273 8 6 -0.013368317 -0.008508552 0.011317007 9 1 -0.000077793 -0.000073026 -0.000057309 10 1 -0.000066379 0.000036053 0.000006606 11 1 -0.000066382 -0.000035968 0.000006657 12 1 -0.000077617 0.000073073 -0.000057383 13 1 0.001151428 -0.000663475 -0.000856564 14 1 0.001151192 0.000663454 -0.000856362 15 1 -0.000858134 -0.000734347 0.001163317 16 1 -0.000857248 0.000733278 0.001162915 17 16 0.019821134 -0.000013884 -0.021254727 18 8 0.002715679 0.000009159 0.001876053 19 8 -0.001175768 0.000012571 -0.004795961 ------------------------------------------------------------------- Cartesian Forces: Max 0.021254727 RMS 0.005503840 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 = 0.000003335 at pt 70 Maximum DWI gradient std dev = 0.011022813 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # 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 0.711589 -0.717066 -0.656246 2 6 0 0.711771 0.717643 -0.655791 3 6 0 1.839400 1.410678 -0.085461 4 6 0 2.899186 0.716938 0.425921 5 6 0 2.898982 -0.717624 0.425495 6 6 0 1.839007 -1.410760 -0.086318 7 6 0 -0.494424 -1.377594 -0.962744 8 6 0 -0.494052 1.378680 -0.961852 9 1 0 1.824124 2.499774 -0.081888 10 1 0 3.760681 1.233050 0.847973 11 1 0 3.760324 -1.234234 0.847251 12 1 0 1.823419 -2.499854 -0.083388 13 1 0 -1.090128 -1.114253 -1.833813 14 1 0 -1.089957 1.115982 -1.832965 15 1 0 -0.604965 2.428370 -0.711883 16 1 0 -0.605572 -2.427435 -0.713491 17 16 0 -1.735738 0.000022 0.316387 18 8 0 -3.074048 0.000063 -0.194548 19 8 0 -1.382441 -0.000868 1.704934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434708 0.000000 3 C 2.474883 1.441222 0.000000 4 C 2.830731 2.440264 1.365992 0.000000 5 C 2.440257 2.830735 2.431761 1.434563 0.000000 6 C 1.441215 2.474885 2.821438 2.431763 1.365993 7 C 1.408795 2.437035 3.740430 4.222801 3.725315 8 C 2.437030 1.408777 2.492807 3.725304 4.222784 9 H 3.451909 2.177771 1.089209 2.142926 3.429928 10 H 3.919514 3.438430 2.143402 1.089345 2.173970 11 H 3.438423 3.919519 3.399332 2.173971 1.089345 12 H 2.177766 3.451911 3.910565 3.429930 2.142928 13 H 2.188745 2.826733 4.244308 4.937032 4.601607 14 H 2.826712 2.188753 3.423705 4.601638 4.937043 15 H 3.410304 2.159520 2.720849 4.062348 4.844435 16 H 2.159526 3.410314 4.593847 4.844448 4.062344 17 S 2.729402 2.729543 3.864330 4.691321 4.691220 18 O 3.880526 3.880733 5.113092 6.048010 6.047861 19 O 3.236213 3.236511 3.946928 4.525865 4.525626 6 7 8 9 10 6 C 0.000000 7 C 2.492813 0.000000 8 C 3.740414 2.756274 0.000000 9 H 3.910564 4.602776 2.721237 0.000000 10 H 3.399333 5.310374 4.625952 2.493889 0.000000 11 H 2.143402 4.625960 5.310357 4.307549 2.467284 12 H 1.089209 2.721237 4.602760 4.999628 4.307550 13 H 3.423665 1.087646 2.707460 4.962187 6.019315 14 H 4.244294 2.707373 1.087636 3.670562 5.543449 15 H 4.593827 3.815824 1.084728 2.510471 4.787567 16 H 2.720834 1.084734 3.815840 5.529895 5.907748 17 S 3.864101 2.252745 2.253082 4.368066 5.658053 18 O 5.112753 3.023661 3.024189 5.500303 7.022865 19 O 3.946404 3.130568 3.131156 4.441621 5.358045 11 12 13 14 15 11 H 0.000000 12 H 2.493889 0.000000 13 H 5.543409 3.670509 0.000000 14 H 6.019327 4.962162 2.230235 0.000000 15 H 5.907733 5.529868 3.747571 1.792876 0.000000 16 H 4.787556 2.510433 1.792865 3.747487 4.855806 17 S 5.657906 4.367699 2.506348 2.506415 2.869296 18 O 7.022640 5.499739 2.804430 2.804693 3.501526 19 O 5.357690 4.440785 3.721264 3.721509 3.513782 16 17 18 19 16 H 0.000000 17 S 2.868880 0.000000 18 O 3.500775 1.432525 0.000000 19 O 3.512910 1.432788 2.543534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662099 0.7078743 0.6601629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7997577362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.244725075032E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004647659 0.003719058 0.003769762 2 6 0.004645268 -0.003723482 0.003768454 3 6 -0.002408691 -0.000906467 -0.002880506 4 6 0.001246242 -0.002827070 -0.000106551 5 6 0.001247575 0.002827092 -0.000104770 6 6 -0.002406808 0.000908697 -0.002881200 7 6 -0.018828847 0.012169777 0.016034993 8 6 -0.018833026 -0.012178116 0.016028265 9 1 -0.000104605 -0.000098768 -0.000068428 10 1 -0.000100884 0.000058251 0.000024405 11 1 -0.000100874 -0.000058162 0.000024445 12 1 -0.000104378 0.000098828 -0.000068522 13 1 0.001599136 -0.000975736 -0.001202015 14 1 0.001599078 0.000975800 -0.001201945 15 1 -0.001174239 -0.001011139 0.001576889 16 1 -0.001173020 0.001009690 0.001576401 17 16 0.027711624 -0.000013778 -0.029842948 18 8 0.004037240 0.000010379 0.002481179 19 8 -0.001498450 0.000015147 -0.006927906 ------------------------------------------------------------------- Cartesian Forces: Max 0.029842948 RMS 0.007744695 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 = 0.000002968 at pt 13 Maximum DWI gradient std dev = 0.007499859 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97706 # 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 0.714969 -0.714430 -0.653389 2 6 0 0.715149 0.715004 -0.652935 3 6 0 1.837641 1.410035 -0.087610 4 6 0 2.900115 0.714841 0.425828 5 6 0 2.899912 -0.715527 0.425403 6 6 0 1.837248 -1.410115 -0.088468 7 6 0 -0.508218 -1.368657 -0.950844 8 6 0 -0.507850 1.369737 -0.949957 9 1 0 1.823279 2.498961 -0.082436 10 1 0 3.759781 1.233591 0.848231 11 1 0 3.759424 -1.234775 0.847509 12 1 0 1.822576 -2.499040 -0.083937 13 1 0 -1.077089 -1.122566 -1.845364 14 1 0 -1.076918 1.124297 -1.844517 15 1 0 -0.615156 2.419686 -0.698202 16 1 0 -0.615753 -2.418764 -0.699815 17 16 0 -1.728121 0.000018 0.308163 18 8 0 -3.071762 0.000068 -0.193228 19 8 0 -1.383217 -0.000860 1.701048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429434 0.000000 3 C 2.468573 1.436192 0.000000 4 C 2.825312 2.436761 1.369586 0.000000 5 C 2.436754 2.825318 2.430970 1.430368 0.000000 6 C 1.436184 2.468575 2.820150 2.430972 1.369587 7 C 1.418689 2.434547 3.737560 4.225272 3.733093 8 C 2.434541 1.418670 2.499318 3.733082 4.225255 9 H 3.446770 2.176218 1.089033 2.144992 3.427823 10 H 3.914146 3.433980 2.145124 1.089290 2.171917 11 H 3.433972 3.914151 3.400400 2.171918 1.089290 12 H 2.176213 3.446771 3.909106 3.427825 2.144994 13 H 2.190628 2.830313 4.242572 4.934828 4.597673 14 H 2.830294 2.190638 3.415117 4.597708 4.934842 15 H 3.404985 2.162799 2.721843 4.065350 4.842288 16 H 2.162805 3.404996 4.588424 4.842301 4.065344 17 S 2.720975 2.721117 3.854794 4.684589 4.684488 18 O 3.880925 3.881128 5.108952 6.046275 6.046128 19 O 3.233411 3.233704 3.945104 4.526074 4.525839 6 7 8 9 10 6 C 0.000000 7 C 2.499325 0.000000 8 C 3.737543 2.738395 0.000000 9 H 3.909105 4.598748 2.731648 0.000000 10 H 3.400400 5.312644 4.633001 2.493460 0.000000 11 H 2.145124 4.633009 5.312626 4.307463 2.468366 12 H 1.089033 2.731647 4.598730 4.998001 4.307463 13 H 3.415074 1.088274 2.708757 4.963417 6.016831 14 H 4.242561 2.708670 1.088263 3.661390 5.536831 15 H 4.588402 3.798263 1.085028 2.516231 4.789400 16 H 2.721825 1.085036 3.798283 5.523952 5.906051 17 S 3.854562 2.224080 2.224423 4.360014 5.650703 18 O 5.108617 3.003189 3.003710 5.497105 7.019701 19 O 3.944587 3.109506 3.110086 4.439768 5.357388 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 5.536788 3.661334 0.000000 14 H 6.016846 4.963394 2.246863 0.000000 15 H 5.906036 5.523923 3.751921 1.790333 0.000000 16 H 4.789386 2.516187 1.790319 3.751839 4.838450 17 S 5.650554 4.359642 2.514302 2.514378 2.847148 18 O 7.019478 5.496547 2.822867 2.823127 3.484890 19 O 5.357036 4.438940 3.732155 3.732403 3.493617 16 17 18 19 16 H 0.000000 17 S 2.846733 0.000000 18 O 3.484158 1.434142 0.000000 19 O 3.492765 1.434953 2.537611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814855 0.7094934 0.6614860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0657081283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649234074467E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-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 0.005334098 0.003808134 0.004951889 2 6 0.005331801 -0.003813682 0.004950448 3 6 -0.002925659 -0.001032492 -0.003698305 4 6 0.001610113 -0.003527193 -0.000192736 5 6 0.001611770 0.003527121 -0.000190562 6 6 -0.002923413 0.001035235 -0.003698937 7 6 -0.023408114 0.015484134 0.020239717 8 6 -0.023414283 -0.015495815 0.020231394 9 1 -0.000119450 -0.000112696 -0.000074044 10 1 -0.000132533 0.000081076 0.000042932 11 1 -0.000132521 -0.000080978 0.000042944 12 1 -0.000119171 0.000112742 -0.000074162 13 1 0.001949767 -0.001254778 -0.001364569 14 1 0.001949962 0.001254927 -0.001364635 15 1 -0.001469851 -0.001259200 0.001945566 16 1 -0.001468296 0.001257344 0.001945003 17 16 0.034559456 -0.000013045 -0.037492855 18 8 0.005414171 0.000011557 0.002905677 19 8 -0.001647846 0.000017609 -0.009104766 ------------------------------------------------------------------- Cartesian Forces: Max 0.037492855 RMS 0.009696980 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 = 0.000005109 at pt 27 Maximum DWI gradient std dev = 0.005926431 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22135 # 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 0.717988 -0.712353 -0.650396 2 6 0 0.718167 0.712924 -0.649942 3 6 0 1.835942 1.409465 -0.089804 4 6 0 2.901069 0.712777 0.425690 5 6 0 2.900867 -0.713463 0.425266 6 6 0 1.835551 -1.409543 -0.090663 7 6 0 -0.521909 -1.359532 -0.938816 8 6 0 -0.521544 1.360605 -0.937934 9 1 0 1.822518 2.498234 -0.082922 10 1 0 3.758844 1.234181 0.848555 11 1 0 3.758487 -1.235364 0.847833 12 1 0 1.821817 -2.498313 -0.084424 13 1 0 -1.064273 -1.131164 -1.855273 14 1 0 -1.064100 1.132897 -1.854427 15 1 0 -0.625502 2.410919 -0.684544 16 1 0 -0.626087 -2.410010 -0.686161 17 16 0 -1.720499 0.000016 0.299862 18 8 0 -3.069291 0.000073 -0.191993 19 8 0 -1.383889 -0.000852 1.696917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425277 0.000000 3 C 2.462965 1.431204 0.000000 4 C 2.820426 2.433526 1.373174 0.000000 5 C 2.433519 2.820431 2.430265 1.426240 0.000000 6 C 1.431196 2.462967 2.819008 2.430266 1.373175 7 C 1.428065 2.432346 3.734651 4.227661 3.740791 8 C 2.432339 1.428045 2.505883 3.740780 4.227644 9 H 3.442366 2.174497 1.088874 2.147049 3.425798 10 H 3.909304 3.429711 2.146810 1.089245 2.169935 11 H 3.429703 3.909309 3.401538 2.169936 1.089245 12 H 2.174492 3.442368 3.907807 3.425800 2.147050 13 H 2.191708 2.833826 4.240627 4.932225 4.593219 14 H 2.833809 2.191720 3.405969 4.593256 4.932242 15 H 3.400141 2.165601 2.723110 4.068539 4.840322 16 H 2.165607 3.400154 4.583189 4.840335 4.068531 17 S 2.712320 2.712464 3.845343 4.677901 4.677799 18 O 3.880871 3.881070 5.104717 6.044392 6.044247 19 O 3.230170 3.230459 3.943181 4.526163 4.525931 6 7 8 9 10 6 C 0.000000 7 C 2.505889 0.000000 8 C 3.734633 2.720137 0.000000 9 H 3.907807 4.594698 2.742239 0.000000 10 H 3.401539 5.314780 4.639962 2.492958 0.000000 11 H 2.146811 4.639970 5.314761 4.307439 2.469545 12 H 1.088874 2.742236 4.594678 4.996548 4.307440 13 H 3.405924 1.089130 2.710162 4.964606 6.013983 14 H 4.240618 2.710076 1.089117 3.651703 5.529662 15 H 4.583165 3.780434 1.085437 2.522374 4.791408 16 H 2.723089 1.085446 3.780457 5.518190 5.904499 17 S 3.845109 2.195293 2.195640 4.352079 5.643353 18 O 5.104386 2.982520 2.983033 5.493859 7.016351 19 O 3.942670 3.088059 3.088631 4.437827 5.356560 11 12 13 14 15 11 H 0.000000 12 H 2.492957 0.000000 13 H 5.529616 3.651645 0.000000 14 H 6.014001 4.964586 2.264061 0.000000 15 H 5.904482 5.518158 3.756258 1.787270 0.000000 16 H 4.791390 2.522324 1.787254 3.756180 4.820929 17 S 5.643202 4.351704 2.520874 2.520960 2.824983 18 O 7.016131 5.493308 2.840122 2.840381 3.467980 19 O 5.356211 4.437008 3.741365 3.741616 3.473204 16 17 18 19 16 H 0.000000 17 S 2.824572 0.000000 18 O 3.467268 1.435674 0.000000 19 O 3.472372 1.437035 2.531513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970359 0.7111564 0.6628078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3407526083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113272294640E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.50D-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 0.005336141 0.003363745 0.005965809 2 6 0.005334072 -0.003370111 0.005964574 3 6 -0.003196380 -0.001028960 -0.004302632 4 6 0.001872246 -0.003931152 -0.000338423 5 6 0.001874150 0.003931044 -0.000336026 6 6 -0.003193839 0.001032017 -0.004303185 7 6 -0.026645069 0.018173438 0.023636690 8 6 -0.026653674 -0.018188850 0.023627758 9 1 -0.000120421 -0.000113053 -0.000077414 10 1 -0.000156567 0.000101668 0.000056997 11 1 -0.000156545 -0.000101562 0.000056978 12 1 -0.000120094 0.000113084 -0.000077558 13 1 0.002146236 -0.001456655 -0.001320051 14 1 0.002146708 0.001456839 -0.001320216 15 1 -0.001732791 -0.001465397 0.002261464 16 1 -0.001730917 0.001463139 0.002260816 17 16 0.039870906 -0.000011619 -0.043685750 18 8 0.006737130 0.000012592 0.003125012 19 8 -0.001611294 0.000019793 -0.011194845 ------------------------------------------------------------------- Cartesian Forces: Max 0.043685750 RMS 0.011212266 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004704999 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46564 # 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 0.720530 -0.710820 -0.647273 2 6 0 0.720708 0.711387 -0.646820 3 6 0 1.834348 1.408985 -0.092005 4 6 0 2.902024 0.710809 0.425482 5 6 0 2.901823 -0.711495 0.425059 6 6 0 1.833958 -1.409062 -0.092863 7 6 0 -0.535399 -1.350223 -0.926615 8 6 0 -0.535039 1.351287 -0.925737 9 1 0 1.821862 2.497614 -0.083379 10 1 0 3.757892 1.234815 0.848905 11 1 0 3.757535 -1.235997 0.848183 12 1 0 1.821162 -2.497693 -0.084882 13 1 0 -1.052051 -1.139821 -1.863260 14 1 0 -1.051876 1.141555 -1.862415 15 1 0 -0.636167 2.402001 -0.670651 16 1 0 -0.636740 -2.401107 -0.672272 17 16 0 -1.712857 0.000014 0.291446 18 8 0 -3.066616 0.000078 -0.190844 19 8 0 -1.384446 -0.000844 1.692484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422207 0.000000 3 C 2.458147 1.426414 0.000000 4 C 2.816158 2.430631 1.376653 0.000000 5 C 2.430624 2.816164 2.429669 1.422304 0.000000 6 C 1.426406 2.458149 2.818047 2.429670 1.376654 7 C 1.436741 2.430293 3.731688 4.229880 3.748264 8 C 2.430284 1.436721 2.512455 3.748254 4.229862 9 H 3.438743 2.172697 1.088735 2.149038 3.423917 10 H 3.905075 3.425734 2.148410 1.089211 2.168092 11 H 3.425726 3.905081 3.402724 2.168093 1.089211 12 H 2.172692 3.438745 3.906707 3.423918 2.149039 13 H 2.191965 2.837142 4.238521 4.929288 4.588353 14 H 2.837126 2.191979 3.396492 4.588392 4.929307 15 H 3.395707 2.167915 2.724767 4.071907 4.838575 16 H 2.167920 3.395723 4.578186 4.838588 4.071898 17 S 2.703303 2.703448 3.836000 4.671222 4.671120 18 O 3.880229 3.880425 5.100415 6.042322 6.042180 19 O 3.226368 3.226653 3.941149 4.526099 4.525869 6 7 8 9 10 6 C 0.000000 7 C 2.512460 0.000000 8 C 3.731669 2.701510 0.000000 9 H 3.906706 4.590596 2.752928 0.000000 10 H 3.402724 5.316693 4.646738 2.492394 0.000000 11 H 2.148410 4.646744 5.316674 4.307492 2.470812 12 H 1.088735 2.752922 4.590574 4.995307 4.307493 13 H 3.396446 1.090185 2.711433 4.965711 6.010847 14 H 4.238514 2.711352 1.090172 3.641735 5.522121 15 H 4.578161 3.762294 1.085954 2.529018 4.793654 16 H 2.724742 1.085964 3.762320 5.512620 5.903109 17 S 3.835764 2.166384 2.166732 4.344276 5.636008 18 O 5.100089 2.961711 2.962215 5.490578 7.012814 19 O 3.940643 3.066167 3.066730 4.435808 5.355568 11 12 13 14 15 11 H 0.000000 12 H 2.492394 0.000000 13 H 5.522073 3.641675 0.000000 14 H 6.010867 4.965692 2.281376 0.000000 15 H 5.903092 5.512585 3.760290 1.783772 0.000000 16 H 4.793633 2.528960 1.783754 3.760217 4.803109 17 S 5.635855 4.343898 2.525598 2.525694 2.802577 18 O 7.012595 5.490033 2.855665 2.855924 3.450585 19 O 5.355223 4.434998 3.748476 3.748732 3.452245 16 17 18 19 16 H 0.000000 17 S 2.802171 0.000000 18 O 3.449893 1.437104 0.000000 19 O 3.451434 1.439015 2.525197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129298 0.7128811 0.6641339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6277084072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167333157157E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004761288 0.002625898 0.006789628 2 6 0.004759416 -0.002632823 0.006788803 3 6 -0.003238260 -0.000912586 -0.004673118 4 6 0.002019636 -0.004040469 -0.000540789 5 6 0.002021672 0.004040425 -0.000538351 6 6 -0.003235490 0.000915722 -0.004673618 7 6 -0.028541434 0.020133940 0.026170649 8 6 -0.028552705 -0.020153307 0.026162063 9 1 -0.000109576 -0.000102010 -0.000081510 10 1 -0.000171468 0.000117999 0.000063616 11 1 -0.000171413 -0.000117893 0.000063577 12 1 -0.000109205 0.000102042 -0.000081682 13 1 0.002183997 -0.001573380 -0.001111023 14 1 0.002184709 0.001573524 -0.001111227 15 1 -0.001953178 -0.001622878 0.002523294 16 1 -0.001951012 0.001620240 0.002522524 17 16 0.043580934 -0.000009500 -0.048313790 18 8 0.007928785 0.000013439 0.003148102 19 8 -0.001406696 0.000021615 -0.013107145 ------------------------------------------------------------------- Cartesian Forces: Max 0.048313790 RMS 0.012277922 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 = 0.000004990 at pt 29 Maximum DWI gradient std dev = 0.003795616 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70992 # 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 0.722543 -0.709762 -0.644015 2 6 0 0.722720 0.710326 -0.643562 3 6 0 1.832879 1.408609 -0.094185 4 6 0 2.902960 0.708975 0.425183 5 6 0 2.902760 -0.709661 0.424761 6 6 0 1.832491 -1.408684 -0.095044 7 6 0 -0.548624 -1.340771 -0.914224 8 6 0 -0.548270 1.341826 -0.913350 9 1 0 1.821325 2.497113 -0.083837 10 1 0 3.756943 1.235483 0.849246 11 1 0 3.756587 -1.236664 0.848524 12 1 0 1.820628 -2.497192 -0.085341 13 1 0 -1.040715 -1.148388 -1.869204 14 1 0 -1.040535 1.150124 -1.868361 15 1 0 -0.647219 2.392923 -0.656366 16 1 0 -0.647780 -2.392043 -0.657992 17 16 0 -1.705193 0.000013 0.282901 18 8 0 -3.063733 0.000083 -0.189790 19 8 0 -1.384872 -0.000837 1.687717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420088 0.000000 3 C 2.454109 1.421924 0.000000 4 C 2.812511 2.428099 1.379965 0.000000 5 C 2.428092 2.812517 2.429201 1.418636 0.000000 6 C 1.421917 2.454112 2.817293 2.429201 1.379966 7 C 1.444663 2.428286 3.728688 4.231891 3.755427 8 C 2.428275 1.444643 2.519000 3.755418 4.231873 9 H 3.435865 2.170906 1.088615 2.150924 3.422218 10 H 3.901461 3.422101 2.149897 1.089187 2.166426 11 H 3.422094 3.901466 3.403942 2.166427 1.089187 12 H 2.170902 3.435867 3.905830 3.422219 2.150925 13 H 2.191474 2.840197 4.236327 4.926112 4.583203 14 H 2.840183 2.191489 3.386890 4.583243 4.926133 15 H 3.391614 2.169799 2.726868 4.075438 4.837066 16 H 2.169804 3.391633 4.573456 4.837079 4.075426 17 S 2.693855 2.694002 3.826786 4.664542 4.664439 18 O 3.878928 3.879121 5.096066 6.040045 6.039904 19 O 3.221917 3.222198 3.938989 4.525852 4.525625 6 7 8 9 10 6 C 0.000000 7 C 2.519003 0.000000 8 C 3.728667 2.682598 0.000000 9 H 3.905829 4.586454 2.763650 0.000000 10 H 3.403942 5.318348 4.653270 2.491781 0.000000 11 H 2.149897 4.653274 5.318328 4.307624 2.472147 12 H 1.088616 2.763641 4.586430 4.994306 4.307625 13 H 3.386844 1.091399 2.712440 4.966739 6.007524 14 H 4.236323 2.712363 1.091385 3.631687 5.514388 15 H 4.573429 3.743886 1.086570 2.536209 4.796163 16 H 2.726839 1.086581 3.743914 5.507266 5.901889 17 S 3.826549 2.137396 2.137745 4.336628 5.628683 18 O 5.095744 2.940828 2.941321 5.487274 7.009097 19 O 3.938489 3.043819 3.044371 4.433719 5.354418 11 12 13 14 15 11 H 0.000000 12 H 2.491781 0.000000 13 H 5.514340 3.631628 0.000000 14 H 6.007546 4.966722 2.298512 0.000000 15 H 5.901872 5.507228 3.763867 1.779938 0.000000 16 H 4.796138 2.536143 1.779919 3.763801 4.784966 17 S 5.628529 4.336248 2.528223 2.528330 2.779847 18 O 7.008880 5.486736 2.869150 2.869411 3.432625 19 O 5.354075 4.432918 3.753266 3.753527 3.430589 16 17 18 19 16 H 0.000000 17 S 2.779448 0.000000 18 O 3.431954 1.438425 0.000000 19 O 3.429799 1.440873 2.518651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291989 0.7146769 0.6654663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9279192047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225077951272E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.14D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003809854 0.001820395 0.007448580 2 6 0.003808052 -0.001827671 0.007448275 3 6 -0.003113959 -0.000715758 -0.004837663 4 6 0.002063744 -0.003915974 -0.000788908 5 6 0.002065877 0.003916051 -0.000786540 6 6 -0.003110992 0.000718832 -0.004838127 7 6 -0.029300642 0.021353927 0.027898647 8 6 -0.029314612 -0.021377307 0.027891273 9 1 -0.000090665 -0.000083150 -0.000088371 10 1 -0.000177349 0.000129072 0.000061688 11 1 -0.000177277 -0.000128951 0.000061623 12 1 -0.000090255 0.000083161 -0.000088566 13 1 0.002088024 -0.001617495 -0.000800195 14 1 0.002088915 0.001617560 -0.000800330 15 1 -0.002123775 -0.001729305 0.002732437 16 1 -0.002121355 0.001726300 0.002731552 17 16 0.045816505 -0.000006928 -0.051455436 18 8 0.008940319 0.000014138 0.002992509 19 8 -0.001060410 0.000023103 -0.014782448 ------------------------------------------------------------------- Cartesian Forces: Max 0.051455436 RMS 0.012938473 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 = 0.000004358 at pt 67 Maximum DWI gradient std dev = 0.003173872 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95420 # 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 0.724013 -0.709094 -0.640605 2 6 0 0.724190 0.709655 -0.640153 3 6 0 1.831540 1.408343 -0.096327 4 6 0 2.903866 0.707296 0.424777 5 6 0 2.903666 -0.707983 0.424356 6 6 0 1.831154 -1.408417 -0.097186 7 6 0 -0.561543 -1.331242 -0.901642 8 6 0 -0.561196 1.332285 -0.900770 9 1 0 1.820916 2.496739 -0.084327 10 1 0 3.756017 1.236172 0.849544 11 1 0 3.755661 -1.237353 0.848821 12 1 0 1.820221 -2.496817 -0.085832 13 1 0 -1.030474 -1.156785 -1.873099 14 1 0 -1.030291 1.158521 -1.872256 15 1 0 -0.658665 2.383706 -0.641586 16 1 0 -0.659214 -2.382843 -0.643217 17 16 0 -1.697520 0.000012 0.274228 18 8 0 -3.060642 0.000088 -0.188849 19 8 0 -1.385151 -0.000829 1.682594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418748 0.000000 3 C 2.450794 1.417793 0.000000 4 C 2.809440 2.425915 1.383075 0.000000 5 C 2.425908 2.809446 2.428867 1.415279 0.000000 6 C 1.417786 2.450797 2.816759 2.428867 1.383075 7 C 1.451848 2.426261 3.725681 4.233684 3.762233 8 C 2.426247 1.451829 2.525490 3.762225 4.233665 9 H 3.433657 2.169198 1.088514 2.152689 3.420723 10 H 3.898416 3.418828 2.151261 1.089173 2.164954 11 H 3.418821 3.898422 3.405180 2.164955 1.089173 12 H 2.169193 3.433659 3.905190 3.420724 2.152690 13 H 2.190364 2.842992 4.234138 4.922810 4.577902 14 H 2.842979 2.190379 3.377338 4.577941 4.922832 15 H 3.387804 2.171346 2.729426 4.079106 4.835802 16 H 2.171350 3.387825 4.569030 4.835815 4.079091 17 S 2.683947 2.684095 3.817718 4.657860 4.657758 18 O 3.876937 3.877127 5.091678 6.037551 6.037413 19 O 3.216748 3.217026 3.936677 4.525396 4.525172 6 7 8 9 10 6 C 0.000000 7 C 2.525490 0.000000 8 C 3.725658 2.663527 0.000000 9 H 3.905190 4.582308 2.774344 0.000000 10 H 3.405179 5.319735 4.659524 2.491136 0.000000 11 H 2.151260 4.659526 5.319714 4.307835 2.473526 12 H 1.088515 2.774331 4.582281 4.993556 4.307836 13 H 3.377292 1.092731 2.713138 4.967733 6.004126 14 H 4.234135 2.713067 1.092716 3.621725 5.506629 15 H 4.569000 3.725305 1.087273 2.543941 4.798929 16 H 2.729393 1.087285 3.725335 5.502156 5.900836 17 S 3.817480 2.108400 2.108745 4.329156 5.621400 18 O 5.091360 2.919933 2.920413 5.483958 7.005212 19 O 3.936183 3.021027 3.021567 4.431559 5.353106 11 12 13 14 15 11 H 0.000000 12 H 2.491135 0.000000 13 H 5.506580 3.621667 0.000000 14 H 6.004149 4.967718 2.315306 0.000000 15 H 5.900818 5.502113 3.766955 1.775875 0.000000 16 H 4.798900 2.543867 1.775856 3.766895 4.766550 17 S 5.621246 4.328775 2.528664 2.528781 2.756798 18 O 7.004998 5.483427 2.880387 2.880651 3.414103 19 O 5.352766 4.430767 3.755660 3.755926 3.408167 16 17 18 19 16 H 0.000000 17 S 2.756408 0.000000 18 O 3.413454 1.439633 0.000000 19 O 3.407400 1.442592 2.511886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458507 0.7165486 0.6668048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2418008742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284776612742E-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669010 0.001090306 0.007977225 2 6 0.002667087 -0.001097854 0.007977468 3 6 -0.002889625 -0.000472928 -0.004837826 4 6 0.002023548 -0.003629948 -0.001070405 5 6 0.002025719 0.003630229 -0.001068196 6 6 -0.002886475 0.000475790 -0.004838287 7 6 -0.029154216 0.021861586 0.028905109 8 6 -0.029170809 -0.021888887 0.028899697 9 1 -0.000067507 -0.000059904 -0.000099142 10 1 -0.000175370 0.000134533 0.000050990 11 1 -0.000175266 -0.000134399 0.000050916 12 1 -0.000067061 0.000059913 -0.000099359 13 1 0.001893469 -0.001608787 -0.000444237 14 1 0.001894440 0.001608713 -0.000444215 15 1 -0.002240184 -0.001785000 0.002891432 16 1 -0.002237550 0.001781659 0.002890404 17 16 0.046746729 -0.000003969 -0.053236285 18 8 0.009742242 0.000014695 0.002675435 19 8 -0.000598179 0.000024252 -0.016180725 ------------------------------------------------------------------- Cartesian Forces: Max 0.053236285 RMS 0.013247266 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 = 0.000003764 at pt 67 Maximum DWI gradient std dev = 0.002672892 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19849 # 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 0.724951 -0.708729 -0.637018 2 6 0 0.725127 0.709287 -0.636565 3 6 0 1.830325 1.408190 -0.098422 4 6 0 2.904730 0.705782 0.424245 5 6 0 2.904532 -0.706469 0.423825 6 6 0 1.829940 -1.408262 -0.099281 7 6 0 -0.574129 -1.321711 -0.888869 8 6 0 -0.573790 1.322741 -0.888000 9 1 0 1.820632 2.496492 -0.084880 10 1 0 3.755125 1.236871 0.849761 11 1 0 3.754770 -1.238051 0.849038 12 1 0 1.819939 -2.496570 -0.086387 13 1 0 -1.021469 -1.164993 -1.875013 14 1 0 -1.021280 1.166728 -1.874170 15 1 0 -0.670479 2.374398 -0.626226 16 1 0 -0.671013 -2.373553 -0.627863 17 16 0 -1.689853 0.000011 0.265437 18 8 0 -3.057349 0.000093 -0.188044 19 8 0 -1.385259 -0.000821 1.677104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448118 1.414046 0.000000 4 C 2.806877 2.424046 1.385966 0.000000 5 C 2.424039 2.806884 2.428671 1.412251 0.000000 6 C 1.414039 2.448122 2.816452 2.428671 1.385967 7 C 1.458350 2.424185 3.722709 4.235264 3.768657 8 C 2.424169 1.458331 2.531897 3.768651 4.235245 9 H 3.432028 2.167623 1.088430 2.154325 3.419441 10 H 3.895873 3.415904 2.152500 1.089169 2.163677 11 H 3.415896 3.895879 3.406428 2.163678 1.089169 12 H 2.167618 3.432030 3.904792 3.419442 2.154326 13 H 2.188788 2.845571 4.232053 4.919495 4.572569 14 H 2.845560 2.188803 3.367972 4.572608 4.919517 15 H 3.384231 2.172652 2.732427 4.082878 4.834775 16 H 2.172657 3.384256 4.564929 4.834789 4.082860 17 S 2.673577 2.673725 3.808807 4.651185 4.651083 18 O 3.874249 3.874436 5.087252 6.034840 6.034703 19 O 3.210807 3.211082 3.934182 4.524705 4.524484 6 7 8 9 10 6 C 0.000000 7 C 2.531894 0.000000 8 C 3.722684 2.644452 0.000000 9 H 3.904792 4.578203 2.784950 0.000000 10 H 3.406428 5.320866 4.665478 2.490474 0.000000 11 H 2.152499 4.665478 5.320844 4.308120 2.474922 12 H 1.088430 2.784930 4.578173 4.993062 4.308120 13 H 3.367927 1.094145 2.713565 4.968761 6.000766 14 H 4.232052 2.713502 1.094130 3.611965 5.498978 15 H 4.564897 3.706681 1.088051 2.552175 4.801924 16 H 2.732389 1.088064 3.706713 5.497314 5.899935 17 S 3.808568 2.079473 2.079814 4.321879 5.614182 18 O 5.086938 2.899086 2.899553 5.480634 7.001176 19 O 3.933693 2.997816 2.998342 4.429322 5.351628 11 12 13 14 15 11 H 0.000000 12 H 2.490474 0.000000 13 H 5.498931 3.611908 0.000000 14 H 6.000789 4.968748 2.331722 0.000000 15 H 5.899917 5.497267 3.769609 1.771691 0.000000 16 H 4.801891 2.552092 1.771671 3.769558 4.747952 17 S 5.614027 4.321497 2.526954 2.527080 2.733477 18 O 7.000964 5.480110 2.889308 2.889574 3.395067 19 O 5.351292 4.428540 3.755686 3.755955 3.384953 16 17 18 19 16 H 0.000000 17 S 2.733099 0.000000 18 O 3.394442 1.440726 0.000000 19 O 3.384211 1.444155 2.504928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628766 0.7184988 0.6681477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5692044579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344973291336E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.46D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001478569 0.000501004 0.008403327 2 6 0.001476346 -0.000508794 0.008404156 3 6 -0.002617926 -0.000213789 -0.004712525 4 6 0.001917571 -0.003245421 -0.001374142 5 6 0.001919793 0.003245944 -0.001372117 6 6 -0.002614564 0.000216385 -0.004712987 7 6 -0.028296539 0.021699000 0.029267605 8 6 -0.028315557 -0.021729987 0.029264793 9 1 -0.000043285 -0.000035139 -0.000114265 10 1 -0.000166853 0.000134554 0.000031721 11 1 -0.000166731 -0.000134392 0.000031638 12 1 -0.000042805 0.000035127 -0.000114497 13 1 0.001635503 -0.001567154 -0.000086104 14 1 0.001636451 0.001566908 -0.000085828 15 1 -0.002300480 -0.001791798 0.003003219 16 1 -0.002297673 0.001788149 0.003002051 17 16 0.046524475 -0.000000854 -0.053775735 18 8 0.010316987 0.000015157 0.002212447 19 8 -0.000043283 0.000025102 -0.017272755 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775735 RMS 0.013249634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003282 at pt 67 Maximum DWI gradient std dev = 0.002286207 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44277 # 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 0.725375 -0.708593 -0.633217 2 6 0 0.725549 0.709147 -0.632763 3 6 0 1.829221 1.408149 -0.100465 4 6 0 2.905547 0.704434 0.423569 5 6 0 2.905350 -0.705120 0.423150 6 6 0 1.828837 -1.408221 -0.101325 7 6 0 -0.586364 -1.312267 -0.875909 8 6 0 -0.586034 1.313283 -0.875040 9 1 0 1.820468 2.496370 -0.085532 10 1 0 3.754281 1.237565 0.849857 11 1 0 3.753927 -1.238744 0.849133 12 1 0 1.819778 -2.496449 -0.087040 13 1 0 -1.013773 -1.173053 -1.875061 14 1 0 -1.013580 1.174786 -1.874216 15 1 0 -0.682611 2.365056 -0.610205 16 1 0 -0.683130 -2.364231 -0.611849 17 16 0 -1.682212 0.000011 0.256540 18 8 0 -3.053863 0.000098 -0.187405 19 8 0 -1.385172 -0.000812 1.671236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417740 0.000000 3 C 2.445996 1.410686 0.000000 4 C 2.804745 2.422448 1.388635 0.000000 5 C 2.422440 2.804752 2.428607 1.409554 0.000000 6 C 1.410680 2.446000 2.816370 2.428607 1.388635 7 C 1.464234 2.422055 3.719815 4.236646 3.774685 8 C 2.422035 1.464216 2.538192 3.774682 4.236627 9 H 3.430886 2.166212 1.088359 2.155833 3.418372 10 H 3.893753 3.413298 2.153618 1.089174 2.162588 11 H 3.413290 3.893760 3.407679 2.162589 1.089173 12 H 2.166208 3.430889 3.904633 3.418372 2.155834 13 H 2.186900 2.848020 4.230177 4.916271 4.567303 14 H 2.848009 2.186914 3.358893 4.567341 4.916294 15 H 3.380869 2.173812 2.735837 4.086714 4.833970 16 H 2.173816 3.380898 4.561170 4.833984 4.086693 17 S 2.662755 2.662903 3.800061 4.644529 4.644426 18 O 3.870869 3.871054 5.082782 6.031912 6.031777 19 O 3.204039 3.204310 3.931465 4.523750 4.523533 6 7 8 9 10 6 C 0.000000 7 C 2.538185 0.000000 8 C 3.719787 2.625550 0.000000 9 H 3.904632 4.574194 2.795401 0.000000 10 H 3.407677 5.321758 4.671117 2.489815 0.000000 11 H 2.153617 4.671114 5.321736 4.308473 2.476309 12 H 1.088360 2.795375 4.574159 4.992820 4.308473 13 H 3.358850 1.095611 2.713829 4.969909 5.997549 14 H 4.230177 2.713773 1.095596 3.602471 5.491540 15 H 4.561134 3.688165 1.088894 2.560845 4.805105 16 H 2.735793 1.088908 3.688199 5.492764 5.899164 17 S 3.799822 2.050706 2.051039 4.314811 5.607051 18 O 5.082473 2.878348 2.878798 5.477304 6.997004 19 O 3.930982 2.974214 2.974725 4.426995 5.349974 11 12 13 14 15 11 H 0.000000 12 H 2.489814 0.000000 13 H 5.491494 3.602417 0.000000 14 H 5.997572 4.969898 2.347839 0.000000 15 H 5.899145 5.492712 3.771968 1.767486 0.000000 16 H 4.805066 2.560753 1.767466 3.771924 4.729288 17 S 5.606896 4.314429 2.523215 2.523348 2.709961 18 O 6.996795 5.476787 2.895934 2.896201 3.375593 19 O 5.349641 4.426222 3.753439 3.753710 3.360937 16 17 18 19 16 H 0.000000 17 S 2.709596 0.000000 18 O 3.374994 1.441705 0.000000 19 O 3.360221 1.445544 2.497815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802565 0.7205294 0.6694923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9096392347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404422531343E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332377 0.000066230 0.008744365 2 6 0.000329687 -0.000074313 0.008745774 3 6 -0.002335943 0.000038637 -0.004493160 4 6 0.001762330 -0.002811582 -0.001690397 5 6 0.001764565 0.002812415 -0.001688563 6 6 -0.002332312 -0.000036405 -0.004493657 7 6 -0.026874252 0.020911072 0.029047877 8 6 -0.026895459 -0.020945382 0.029048195 9 1 -0.000020303 -0.000010927 -0.000133619 10 1 -0.000153011 0.000129610 0.000004196 11 1 -0.000152852 -0.000129423 0.000004122 12 1 -0.000019790 0.000010919 -0.000133865 13 1 0.001345310 -0.001509939 0.000244726 14 1 0.001346128 0.001509473 0.000245311 15 1 -0.002304558 -0.001752294 0.003070735 16 1 -0.002301627 0.001748384 0.003069406 17 16 0.045272794 0.000002358 -0.053174228 18 8 0.010653907 0.000015522 0.001618032 19 8 0.000583008 0.000025648 -0.018035248 ------------------------------------------------------------------- Cartesian Forces: Max 0.053174228 RMS 0.012980564 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= -0.0001005514 Current lowest Hessian eigenvalue = 0.0004000442 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001995760 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68705 # 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 0.725305 -0.708623 -0.629158 2 6 0 0.725478 0.709173 -0.628704 3 6 0 1.828209 1.408218 -0.102456 4 6 0 2.906311 0.703246 0.422725 5 6 0 2.906114 -0.703932 0.422307 6 6 0 1.827826 -1.408289 -0.103315 7 6 0 -0.598233 -1.303011 -0.862761 8 6 0 -0.597912 1.304012 -0.861891 9 1 0 1.820416 2.496371 -0.086321 10 1 0 3.753498 1.238242 0.849784 11 1 0 3.753144 -1.239420 0.849061 12 1 0 1.819729 -2.496450 -0.087830 13 1 0 -1.007409 -1.181060 -1.873373 14 1 0 -1.007212 1.182791 -1.872524 15 1 0 -0.695002 2.355747 -0.593423 16 1 0 -0.695504 -2.354944 -0.595074 17 16 0 -1.674623 0.000012 0.247554 18 8 0 -3.050192 0.000103 -0.186970 19 8 0 -1.384858 -0.000804 1.664978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417795 0.000000 3 C 2.444346 1.407699 0.000000 4 C 2.802966 2.421067 1.391080 0.000000 5 C 2.421060 2.802973 2.428669 1.407178 0.000000 6 C 1.407692 2.444350 2.816507 2.428668 1.391080 7 C 1.469565 2.419892 3.717048 4.237850 3.780310 8 C 2.419869 1.469549 2.544340 3.780309 4.237830 9 H 3.430149 2.164981 1.088300 2.157218 3.417510 10 H 3.891980 3.410974 2.154621 1.089186 2.161674 11 H 3.410966 3.891987 3.408922 2.161676 1.089186 12 H 2.164977 3.430152 3.904704 3.417511 2.157219 13 H 2.184849 2.850453 4.228621 4.913235 4.562177 14 H 2.850442 2.184862 3.350160 4.562214 4.913257 15 H 3.377708 2.174906 2.739608 4.090571 4.833361 16 H 2.174910 3.377741 4.557762 4.833375 4.090546 17 S 2.651498 2.651646 3.791488 4.637907 4.637805 18 O 3.866808 3.866988 5.078260 6.028770 6.028638 19 O 3.196381 3.196648 3.928481 4.522500 4.522285 6 7 8 9 10 6 C 0.000000 7 C 2.544328 0.000000 8 C 3.717018 2.607023 0.000000 9 H 3.904704 4.570342 2.805627 0.000000 10 H 3.408920 5.322438 4.676423 2.489174 0.000000 11 H 2.154620 4.676415 5.322414 4.308887 2.477663 12 H 1.088301 2.805593 4.570303 4.992821 4.308887 13 H 3.350119 1.097102 2.714105 4.971282 5.994568 14 H 4.228621 2.714056 1.097087 3.593257 5.484378 15 H 4.557723 3.669935 1.089793 2.569874 4.808411 16 H 2.739558 1.089808 3.669969 5.488528 5.898493 17 S 3.791250 2.022198 2.022520 4.307967 5.600035 18 O 5.077955 2.857780 2.858211 5.473966 6.992714 19 O 3.928004 2.950252 2.950744 4.424557 5.348128 11 12 13 14 15 11 H 0.000000 12 H 2.489173 0.000000 13 H 5.484334 3.593205 0.000000 14 H 5.994591 4.971272 2.363851 0.000000 15 H 5.898473 5.488471 3.774239 1.763350 0.000000 16 H 4.808367 2.569770 1.763331 3.774203 4.710692 17 S 5.599881 4.307587 2.517625 2.517764 2.686334 18 O 6.992508 5.473458 2.900356 2.900623 3.355769 19 O 5.347799 4.423795 3.749053 3.749324 3.336107 16 17 18 19 16 H 0.000000 17 S 2.685985 0.000000 18 O 3.355198 1.442567 0.000000 19 O 3.335419 1.446740 2.490592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979599 0.7226429 0.6708350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2623770561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462032561043E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710556 -0.000227851 0.009008208 2 6 -0.000713835 0.000219412 0.009010243 3 6 -0.002067514 0.000267942 -0.004203335 4 6 0.001572387 -0.002364844 -0.002010535 5 6 0.001574683 0.002366010 -0.002008868 6 6 -0.002063542 -0.000266094 -0.004203869 7 6 -0.024994539 0.019542459 0.028293229 8 6 -0.025017589 -0.019579587 0.028297071 9 1 -0.000000014 0.000011298 -0.000156636 10 1 -0.000134775 0.000120350 -0.000031256 11 1 -0.000134593 -0.000120120 -0.000031316 12 1 0.000000535 -0.000011318 -0.000156889 13 1 0.001048938 -0.001451082 0.000529485 14 1 0.001049540 0.001450380 0.000530433 15 1 -0.002253464 -0.001669540 0.003096438 16 1 -0.002250458 0.001665416 0.003094958 17 16 0.043088281 0.000005441 -0.051515896 18 8 0.010746130 0.000015821 0.000906405 19 8 0.001260384 0.000025909 -0.018447868 ------------------------------------------------------------------- Cartesian Forces: Max 0.051515896 RMS 0.012467115 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 = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001787271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93134 # 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 0.724759 -0.708769 -0.624783 2 6 0 0.724931 0.709315 -0.624328 3 6 0 1.827269 1.408394 -0.104395 4 6 0 2.907016 0.702211 0.421685 5 6 0 2.906821 -0.702896 0.421267 6 6 0 1.826889 -1.408464 -0.105255 7 6 0 -0.609715 -1.294065 -0.849423 8 6 0 -0.609406 1.295047 -0.848551 9 1 0 1.820468 2.496489 -0.087290 10 1 0 3.752790 1.238891 0.849483 11 1 0 3.752437 -1.240068 0.848759 12 1 0 1.819784 -2.496568 -0.088801 13 1 0 -1.002356 -1.189174 -1.870080 14 1 0 -1.002157 1.190900 -1.869226 15 1 0 -0.707582 2.346549 -0.575749 16 1 0 -0.708067 -2.345770 -0.577409 17 16 0 -1.667116 0.000013 0.238493 18 8 0 -3.046344 0.000109 -0.186788 19 8 0 -1.384277 -0.000794 1.658315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418084 0.000000 3 C 2.443094 1.405059 0.000000 4 C 2.801465 2.419853 1.393308 0.000000 5 C 2.419845 2.801473 2.428846 1.405106 0.000000 6 C 1.405052 2.443099 2.816857 2.428845 1.393307 7 C 1.474400 2.417743 3.714464 4.238895 3.785520 8 C 2.417715 1.474385 2.550294 3.785522 4.238875 9 H 3.429746 2.163932 1.088251 2.158490 3.416849 10 H 3.890477 3.408885 2.155515 1.089206 2.160918 11 H 3.408876 3.890485 3.410150 2.160920 1.089206 12 H 2.163928 3.429749 3.905000 3.416849 2.158490 13 H 2.182769 2.853012 4.227503 4.910470 4.557237 14 H 2.853002 2.182780 3.341794 4.557272 4.910492 15 H 3.374756 2.176003 2.743680 4.094392 4.832915 16 H 2.176008 3.374794 4.554714 4.832930 4.094363 17 S 2.639827 2.639973 3.783099 4.631342 4.631241 18 O 3.862068 3.862244 5.073673 6.025420 6.025290 19 O 3.187758 3.188020 3.925173 4.520915 4.520703 6 7 8 9 10 6 C 0.000000 7 C 2.550276 0.000000 8 C 3.714430 2.589112 0.000000 9 H 3.905000 4.566720 2.815540 0.000000 10 H 3.410148 5.322931 4.681370 2.488567 0.000000 11 H 2.155513 4.681357 5.322907 4.309356 2.478959 12 H 1.088252 2.815497 4.566676 4.993058 4.309356 13 H 3.341755 1.098595 2.714643 4.973006 5.991906 14 H 4.227503 2.714601 1.098580 3.584281 5.477518 15 H 4.554671 3.652198 1.090741 2.579168 4.811768 16 H 2.743625 1.090756 3.652233 5.484632 5.897887 17 S 3.782862 1.994066 1.994374 4.301368 5.593166 18 O 5.073374 2.837452 2.837862 5.470619 6.988323 19 O 3.924704 2.925961 2.926432 4.421985 5.346072 11 12 13 14 15 11 H 0.000000 12 H 2.488566 0.000000 13 H 5.477476 3.584231 0.000000 14 H 5.991929 4.972996 2.380073 0.000000 15 H 5.897865 5.484568 3.776708 1.759370 0.000000 16 H 4.811718 2.579052 1.759352 3.776680 4.692320 17 S 5.593012 4.300990 2.510409 2.510550 2.662692 18 O 6.988120 5.470119 2.902714 2.902978 3.335698 19 O 5.345747 4.421234 3.742684 3.742953 3.310436 16 17 18 19 16 H 0.000000 17 S 2.662362 0.000000 18 O 3.335157 1.443306 0.000000 19 O 3.309779 1.447720 2.483319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159446 0.7248427 0.6721708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6264543675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516828190196E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001614735 -0.000406765 0.009194805 2 6 -0.001618694 0.000397889 0.009197500 3 6 -0.001826558 0.000463323 -0.003860011 4 6 0.001361235 -0.001931333 -0.002326541 5 6 0.001363602 0.001932872 -0.002325003 6 6 -0.001822148 -0.000461913 -0.003860605 7 6 -0.022737476 0.017639472 0.027041542 8 6 -0.022761946 -0.017678758 0.027049144 9 1 0.000016832 0.000030451 -0.000182355 10 1 -0.000112685 0.000107563 -0.000074238 11 1 -0.000112470 -0.000107286 -0.000074266 12 1 0.000017423 -0.000030473 -0.000182611 13 1 0.000767413 -0.001401088 0.000757320 14 1 0.000767734 0.001400139 0.000758645 15 1 -0.002148871 -0.001546929 0.003082041 16 1 -0.002145844 0.001542652 0.003080410 17 16 0.040050344 0.000008252 -0.048876669 18 8 0.010588599 0.000016051 0.000092282 19 8 0.001968245 0.000025880 -0.018491391 ------------------------------------------------------------------- Cartesian Forces: Max 0.048876669 RMS 0.011732037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17562 # 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 0.723745 -0.708997 -0.620019 2 6 0 0.723915 0.709538 -0.619562 3 6 0 1.826379 1.408672 -0.106285 4 6 0 2.907661 0.701317 0.420409 5 6 0 2.907467 -0.702001 0.419993 6 6 0 1.826001 -1.408742 -0.107146 7 6 0 -0.620780 -1.285577 -0.835890 8 6 0 -0.620483 1.286538 -0.835012 9 1 0 1.820614 2.496723 -0.088492 10 1 0 3.752177 1.239500 0.848874 11 1 0 3.751825 -1.240674 0.848150 12 1 0 1.819935 -2.496802 -0.090004 13 1 0 -0.998557 -1.197620 -1.865302 14 1 0 -0.998357 1.199340 -1.864439 15 1 0 -0.720268 2.337556 -0.557011 16 1 0 -0.720735 -2.336803 -0.558682 17 16 0 -1.659731 0.000015 0.229377 18 8 0 -3.042327 0.000115 -0.186925 19 8 0 -1.383378 -0.000784 1.651230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418534 0.000000 3 C 2.442180 1.402736 0.000000 4 C 2.800172 2.418751 1.395325 0.000000 5 C 2.418742 2.800182 2.429128 1.403319 0.000000 6 C 1.402729 2.442186 2.817414 2.429126 1.395323 7 C 1.478781 2.415675 3.712127 4.239803 3.790294 8 C 2.415643 1.478768 2.555992 3.790300 4.239783 9 H 3.429618 2.163057 1.088211 2.159660 3.416378 10 H 3.889175 3.406983 2.156304 1.089233 2.160301 11 H 3.406973 3.889183 3.411353 2.160302 1.089233 12 H 2.163052 3.429622 3.905514 3.416378 2.159661 13 H 2.180783 2.855877 4.226957 4.908053 4.552498 14 H 2.855866 2.180791 3.333775 4.552531 4.908075 15 H 3.372036 2.177159 2.747979 4.098109 4.832588 16 H 2.177164 3.372079 4.552037 4.832604 4.098077 17 S 2.627761 2.627905 3.774910 4.624866 4.624766 18 O 3.856645 3.856817 5.069007 6.021869 6.021742 19 O 3.178066 3.178322 3.921475 4.518947 4.518739 6 7 8 9 10 6 C 0.000000 7 C 2.555968 0.000000 8 C 3.712090 2.572115 0.000000 9 H 3.905513 4.563420 2.825031 0.000000 10 H 3.411350 5.323268 4.685920 2.488011 0.000000 11 H 2.156302 4.685902 5.323243 4.309874 2.480174 12 H 1.088212 2.824977 4.563369 4.993525 4.309873 13 H 3.333739 1.100065 2.715784 4.975234 5.989640 14 H 4.226958 2.715749 1.100051 3.575443 5.470947 15 H 4.551990 3.635211 1.091733 2.588615 4.815081 16 H 2.747917 1.091747 3.635246 5.481105 5.897296 17 S 3.774675 1.966459 1.966749 4.295043 5.586487 18 O 5.068714 2.817455 2.817841 5.467261 6.983856 19 O 3.921013 2.901381 2.901828 4.419247 5.343781 11 12 13 14 15 11 H 0.000000 12 H 2.488010 0.000000 13 H 5.470906 3.575395 0.000000 14 H 5.989662 4.975224 2.396961 0.000000 15 H 5.897273 5.481035 3.779754 1.755630 0.000000 16 H 4.815026 2.588486 1.755614 3.779734 4.674359 17 S 5.586334 4.294668 2.501832 2.501971 2.639146 18 O 6.983656 5.466770 2.903191 2.903448 3.315502 19 O 5.343461 4.418508 3.734501 3.734765 3.283881 16 17 18 19 16 H 0.000000 17 S 2.638839 0.000000 18 O 3.314993 1.443912 0.000000 19 O 3.283259 1.448460 2.476070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341502 0.7271335 0.6734926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0005645069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567936669518E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002359320 -0.000498439 0.009297331 2 6 -0.002364001 0.000489042 0.009300721 3 6 -0.001619475 0.000617983 -0.003474949 4 6 0.001142100 -0.001529187 -0.002630368 5 6 0.001144577 0.001531128 -0.002628913 6 6 -0.001614533 -0.000617045 -0.003475626 7 6 -0.020168619 0.015255764 0.025328063 8 6 -0.020193966 -0.015296357 0.025339451 9 1 0.000030001 0.000045939 -0.000209419 10 1 -0.000087014 0.000092045 -0.000124381 11 1 -0.000086766 -0.000091709 -0.000124366 12 1 0.000030643 -0.000045962 -0.000209676 13 1 0.000517282 -0.001367052 0.000923015 14 1 0.000517285 0.001365866 0.000924711 15 1 -0.001992861 -0.001388415 0.003028236 16 1 -0.001989872 0.001384059 0.003026467 17 16 0.036233243 0.000010578 -0.045335199 18 8 0.010177238 0.000016211 -0.000808090 19 8 0.002684057 0.000025552 -0.018147008 ------------------------------------------------------------------- Cartesian Forces: Max 0.045335199 RMS 0.010797871 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001592698 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41989 # 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 0.722259 -0.709281 -0.614769 2 6 0 0.722426 0.709816 -0.614310 3 6 0 1.825512 1.409053 -0.108128 4 6 0 2.908245 0.700555 0.418846 5 6 0 2.908053 -0.701237 0.418430 6 6 0 1.825137 -1.409122 -0.108989 7 6 0 -0.631377 -1.277741 -0.822154 8 6 0 -0.631096 1.278679 -0.821269 9 1 0 1.820851 2.497069 -0.089991 10 1 0 3.751689 1.240055 0.847846 11 1 0 3.751340 -1.241227 0.847123 12 1 0 1.820176 -2.497149 -0.091504 13 1 0 -0.995918 -1.206717 -1.859138 14 1 0 -0.995720 1.208428 -1.858262 15 1 0 -0.732949 2.328885 -0.536981 16 1 0 -0.733396 -2.328162 -0.538664 17 16 0 -1.652524 0.000018 0.220228 18 8 0 -3.038156 0.000122 -0.187471 19 8 0 -1.382093 -0.000774 1.643699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419097 0.000000 3 C 2.441554 1.400696 0.000000 4 C 2.799023 2.417706 1.397134 0.000000 5 C 2.417697 2.799033 2.429503 1.401792 0.000000 6 C 1.400689 2.441561 2.818175 2.429500 1.397132 7 C 1.482730 2.413787 3.710121 4.240597 3.794598 8 C 2.413751 1.482720 2.561345 3.794608 4.240577 9 H 3.429720 2.162342 1.088178 2.160742 3.416089 10 H 3.888007 3.405215 2.156991 1.089266 2.159800 11 H 3.405205 3.888017 3.412521 2.159802 1.089266 12 H 2.162336 3.429724 3.906241 3.416088 2.160742 13 H 2.178998 2.859266 4.227145 4.906056 4.547946 14 H 2.859254 2.179004 3.326043 4.547978 4.906077 15 H 3.369590 2.178412 2.752404 4.101629 4.832323 16 H 2.178417 3.369637 4.549741 4.832339 4.101593 17 S 2.615324 2.615465 3.766952 4.618530 4.618431 18 O 3.850528 3.850693 5.064252 6.018133 6.018008 19 O 3.167168 3.167418 3.917299 4.516539 4.516335 6 7 8 9 10 6 C 0.000000 7 C 2.561314 0.000000 8 C 3.710080 2.556420 0.000000 9 H 3.906240 4.560557 2.833953 0.000000 10 H 3.412518 5.323483 4.690015 2.487520 0.000000 11 H 2.156988 4.689992 5.323457 4.310432 2.481282 12 H 1.088178 2.833888 4.560500 4.994219 4.310431 13 H 3.326009 1.101485 2.717988 4.978163 5.987840 14 H 4.227145 2.717959 1.101472 3.566575 5.464606 15 H 4.549690 3.619308 1.092761 2.598073 4.818224 16 H 2.752334 1.092776 3.619341 5.477987 5.896658 17 S 3.766720 1.939579 1.939847 4.289037 5.580064 18 O 5.063966 2.797917 2.798276 5.463900 6.979350 19 O 3.916846 2.876569 2.876988 4.416305 5.341231 11 12 13 14 15 11 H 0.000000 12 H 2.487520 0.000000 13 H 5.464567 3.566529 0.000000 14 H 5.987862 4.978153 2.415145 0.000000 15 H 5.896634 5.477910 3.783878 1.752215 0.000000 16 H 4.818162 2.597930 1.752201 3.783864 4.657047 17 S 5.579913 4.288667 2.492208 2.492342 2.615838 18 O 6.979154 5.463421 2.902010 2.902257 3.295342 19 O 5.340916 4.415580 3.724687 3.724941 3.256388 16 17 18 19 16 H 0.000000 17 S 2.615556 0.000000 18 O 3.294869 1.444367 0.000000 19 O 3.255802 1.448932 2.468953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524858 0.7295210 0.6747894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3827668668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614595614787E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002931726 -0.000528542 0.009302815 2 6 -0.002937108 0.000518559 0.009306922 3 6 -0.001446889 0.000727876 -0.003056086 4 6 0.000928900 -0.001170402 -0.002913484 5 6 0.000931534 0.001172765 -0.002912057 6 6 -0.001441319 -0.000727439 -0.003056883 7 6 -0.017351774 0.012462568 0.023194107 8 6 -0.017377288 -0.012503393 0.023209033 9 1 0.000039589 0.000057348 -0.000236025 10 1 -0.000057762 0.000074619 -0.000181161 11 1 -0.000057479 -0.000074213 -0.000181093 12 1 0.000040295 -0.000057375 -0.000236281 13 1 0.000311178 -0.001352572 0.001025469 14 1 0.000310857 0.001351184 0.001027508 15 1 -0.001788047 -0.001199014 0.002934530 16 1 -0.001785165 0.001194668 0.002932648 17 16 0.031721738 0.000012164 -0.040987253 18 8 0.009509587 0.000016288 -0.001775142 19 8 0.003380879 0.000024912 -0.017397570 ------------------------------------------------------------------- Cartesian Forces: Max 0.040987253 RMS 0.009691880 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 = 0.000002162 at pt 29 Maximum DWI gradient std dev = 0.001615770 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66414 # 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 0.720283 -0.709606 -0.608912 2 6 0 0.720446 0.710135 -0.608450 3 6 0 1.824639 1.409535 -0.109921 4 6 0 2.908772 0.699910 0.416921 5 6 0 2.908581 -0.700591 0.416506 6 6 0 1.824268 -1.409604 -0.110782 7 6 0 -0.641424 -1.270819 -0.808215 8 6 0 -0.641158 1.271731 -0.807319 9 1 0 1.821177 2.497529 -0.091863 10 1 0 3.751377 1.240542 0.846241 11 1 0 3.751030 -1.241711 0.845518 12 1 0 1.820508 -2.497608 -0.093379 13 1 0 -0.994302 -1.216894 -1.851662 14 1 0 -0.994108 1.218595 -1.850771 15 1 0 -0.745457 2.320699 -0.515369 16 1 0 -0.745883 -2.320008 -0.517066 17 16 0 -1.645582 0.000021 0.211080 18 8 0 -3.033855 0.000130 -0.188556 19 8 0 -1.380330 -0.000762 1.635704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419741 0.000000 3 C 2.441179 1.398905 0.000000 4 C 2.797954 2.416662 1.398740 0.000000 5 C 2.416652 2.797966 2.429957 1.400502 0.000000 6 C 1.398897 2.441186 2.819140 2.429953 1.398737 7 C 1.486247 2.412214 3.708555 4.241299 3.798373 8 C 2.412174 1.486239 2.566225 3.798387 4.241280 9 H 3.430017 2.161770 1.088149 2.161748 3.415971 10 H 3.886911 3.403527 2.157574 1.089304 2.159393 11 H 3.403517 3.886922 3.413642 2.159395 1.089304 12 H 2.161764 3.430022 3.907181 3.415970 2.161749 13 H 2.177516 2.863456 4.228265 4.904548 4.543529 14 H 2.863443 2.177519 3.318487 4.543559 4.904569 15 H 3.367476 2.179783 2.756810 4.104815 4.832037 16 H 2.179788 3.367527 4.547840 4.832053 4.104774 17 S 2.602552 2.602688 3.759283 4.612413 4.612316 18 O 3.843694 3.843852 5.059405 6.014242 6.014121 19 O 3.154891 3.155133 3.912541 4.513620 4.513420 6 7 8 9 10 6 C 0.000000 7 C 2.566186 0.000000 8 C 3.708511 2.542550 0.000000 9 H 3.907180 4.558290 2.842104 0.000000 10 H 3.413637 5.323614 4.693571 2.487112 0.000000 11 H 2.157570 4.693542 5.323587 4.311024 2.482253 12 H 1.088150 2.842026 4.558227 4.995138 4.311022 13 H 3.318455 1.102821 2.721878 4.982043 5.986581 14 H 4.228266 2.721854 1.102809 3.557423 5.458387 15 H 4.547784 3.604939 1.093823 2.607343 4.821020 16 H 2.756733 1.093837 3.604970 5.475332 5.895886 17 S 3.759056 1.913721 1.913963 4.283427 5.574002 18 O 5.059127 2.779031 2.779359 5.460558 6.974870 19 O 3.912097 2.851625 2.852013 4.413117 5.338399 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.458350 3.557379 0.000000 14 H 5.986603 4.982033 2.435489 0.000000 15 H 5.895861 5.475248 3.789745 1.749218 0.000000 16 H 4.820953 2.607185 1.749206 3.789736 4.640708 17 S 5.573853 4.283063 2.481925 2.482050 2.592972 18 O 6.974679 5.460091 2.899456 2.899688 3.275457 19 O 5.338090 4.412407 3.713451 3.713692 3.227904 16 17 18 19 16 H 0.000000 17 S 2.592719 0.000000 18 O 3.275023 1.444649 0.000000 19 O 3.227359 1.449108 2.462127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708066 0.7320096 0.6760436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7699110753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656189168986E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323002 -0.000518130 0.009192481 2 6 -0.003328996 0.000507536 0.009197290 3 6 -0.001304433 0.000790548 -0.002609114 4 6 0.000737104 -0.000862305 -0.003166264 5 6 0.000739938 0.000865100 -0.003164810 6 6 -0.001298152 -0.000790635 -0.002610079 7 6 -0.014363693 0.009364488 0.020698898 8 6 -0.014388477 -0.009404229 0.020716772 9 1 0.000045868 0.000064330 -0.000259731 10 1 -0.000024689 0.000056185 -0.000243702 11 1 -0.000024371 -0.000055696 -0.000243572 12 1 0.000046650 -0.000064363 -0.000259989 13 1 0.000158132 -0.001357131 0.001066966 14 1 0.000157519 0.001355603 0.001069286 15 1 -0.001538370 -0.000985976 0.002799367 16 1 -0.001535670 0.000981743 0.002797408 17 16 0.026633223 0.000012744 -0.035966219 18 8 0.008587735 0.000016256 -0.002782914 19 8 0.004023684 0.000023933 -0.016232076 ------------------------------------------------------------------- Cartesian Forces: Max 0.035966219 RMS 0.008452550 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.001737616 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.90835 # 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 0.717787 -0.709963 -0.602298 2 6 0 0.717946 0.710484 -0.601833 3 6 0 1.823732 1.410120 -0.111649 4 6 0 2.909252 0.699373 0.414534 5 6 0 2.909063 -0.700052 0.414120 6 6 0 1.823365 -1.410189 -0.112511 7 6 0 -0.650781 -1.265169 -0.794089 8 6 0 -0.650533 1.266053 -0.793179 9 1 0 1.821594 2.498101 -0.094200 10 1 0 3.751323 1.240942 0.843829 11 1 0 3.750979 -1.242106 0.843107 12 1 0 1.820932 -2.498181 -0.095718 13 1 0 -0.993511 -1.228724 -1.842939 14 1 0 -0.993323 1.230412 -1.842027 15 1 0 -0.757519 2.313226 -0.491837 16 1 0 -0.757923 -2.312571 -0.493551 17 16 0 -1.639042 0.000024 0.201992 18 8 0 -3.029475 0.000138 -0.190360 19 8 0 -1.377974 -0.000749 1.627250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420447 0.000000 3 C 2.441024 1.397330 0.000000 4 C 2.796908 2.415563 1.400137 0.000000 5 C 2.415553 2.796921 2.430474 1.399425 0.000000 6 C 1.397323 2.441033 2.820309 2.430469 1.400134 7 C 1.489301 2.411137 3.707574 4.241937 3.801528 8 C 2.411094 1.489297 2.570452 3.801548 4.241918 9 H 3.430485 2.161320 1.088123 2.162691 3.416015 10 H 3.885827 3.401867 2.158047 1.089346 2.159053 11 H 3.401856 3.885839 3.414695 2.159056 1.089346 12 H 2.161313 3.430490 3.908334 3.416014 2.162691 13 H 2.176429 2.868790 4.230569 4.903601 4.539151 14 H 2.868776 2.176430 3.310936 4.539180 4.903622 15 H 3.365769 2.181256 2.760978 4.107461 4.831607 16 H 2.181261 3.365824 4.546341 4.831624 4.107416 17 S 2.589519 2.589649 3.752005 4.606652 4.606557 18 O 3.836132 3.836282 5.054489 6.010266 6.010149 19 O 3.141033 3.141265 3.907076 4.510117 4.509922 6 7 8 9 10 6 C 0.000000 7 C 2.570405 0.000000 8 C 3.707527 2.531222 0.000000 9 H 3.908333 4.556828 2.849198 0.000000 10 H 3.414689 5.323710 4.696463 2.486805 0.000000 11 H 2.158043 4.696428 5.323683 4.311637 2.483048 12 H 1.088124 2.849106 4.556758 4.996282 4.311635 13 H 3.310906 1.104028 2.728286 4.987197 5.985935 14 H 4.230571 2.728265 1.104018 3.547632 5.452118 15 H 4.546281 3.592723 1.094908 2.616127 4.823220 16 H 2.760894 1.094921 3.592751 5.473203 5.894857 17 S 3.751783 1.889325 1.889536 4.278332 5.568471 18 O 5.054220 2.761100 2.761394 5.457283 6.970535 19 O 3.906643 2.826738 2.827090 4.409635 5.335282 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452082 3.547589 0.000000 14 H 5.985957 4.987186 2.459136 0.000000 15 H 5.894829 5.473112 3.798234 1.746741 0.000000 16 H 4.823147 2.615954 1.746731 3.798226 4.625797 17 S 5.568325 4.277976 2.471492 2.471603 2.570872 18 O 6.970350 5.456831 2.895905 2.896117 3.256231 19 O 5.334979 4.408944 3.701073 3.701297 3.198433 16 17 18 19 16 H 0.000000 17 S 2.570651 0.000000 18 O 3.255840 1.444729 0.000000 19 O 3.197934 1.448971 2.455842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888728 0.7345975 0.6772262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1565799332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692317609220E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003525342 -0.000482825 0.008942608 2 6 -0.003531776 0.000471656 0.008948031 3 6 -0.001183207 0.000804509 -0.002139708 4 6 0.000585219 -0.000608688 -0.003377231 5 6 0.000588290 0.000611920 -0.003375728 6 6 -0.001176188 -0.000805138 -0.002140905 7 6 -0.011311891 0.006123116 0.017936558 8 6 -0.011334872 -0.006160250 0.017956381 9 1 0.000049124 0.000066584 -0.000277198 10 1 0.000012438 0.000037758 -0.000310374 11 1 0.000012794 -0.000037177 -0.000310178 12 1 0.000049996 -0.000066626 -0.000277461 13 1 0.000063133 -0.001374992 0.001053252 14 1 0.000062298 0.001373418 0.001055761 15 1 -0.001251176 -0.000760266 0.002620741 16 1 -0.001248741 0.000756263 0.002618752 17 16 0.021149779 0.000012088 -0.030471866 18 8 0.007426302 0.000016067 -0.003793630 19 8 0.004563819 0.000022581 -0.014657805 ------------------------------------------------------------------- Cartesian Forces: Max 0.030471866 RMS 0.007138165 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 = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.001977568 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15250 # 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 0.714743 -0.710347 -0.594769 2 6 0 0.714896 0.710859 -0.594299 3 6 0 1.822761 1.410802 -0.113279 4 6 0 2.909714 0.698933 0.411555 5 6 0 2.909529 -0.699609 0.411142 6 6 0 1.822401 -1.410872 -0.114142 7 6 0 -0.659231 -1.261259 -0.779842 8 6 0 -0.659002 1.262113 -0.778915 9 1 0 1.822108 2.498780 -0.097089 10 1 0 3.751662 1.241232 0.840283 11 1 0 3.751322 -1.242389 0.839563 12 1 0 1.821455 -2.498861 -0.098610 13 1 0 -0.993249 -1.242911 -1.833038 14 1 0 -0.993070 1.244583 -1.832102 15 1 0 -0.768691 2.306779 -0.466072 16 1 0 -0.769071 -2.306163 -0.467807 17 16 0 -1.633115 0.000028 0.193069 18 8 0 -3.025118 0.000149 -0.193133 19 8 0 -1.374892 -0.000735 1.618399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421206 0.000000 3 C 2.441068 1.395947 0.000000 4 C 2.795829 2.414355 1.401312 0.000000 5 C 2.414344 2.795844 2.431032 1.398542 0.000000 6 C 1.395939 2.441078 2.821674 2.431025 1.401308 7 C 1.491831 2.410788 3.707358 4.242541 3.803938 8 C 2.410743 1.491831 2.573777 3.803962 4.242522 9 H 3.431099 2.160972 1.088099 2.163575 3.416208 10 H 3.884702 3.400186 2.158400 1.089390 2.158752 11 H 3.400175 3.884716 3.415652 2.158755 1.089390 12 H 2.160964 3.431104 3.909691 3.416206 2.163576 13 H 2.175815 2.875665 4.234345 4.903273 4.534666 14 H 2.875651 2.175814 3.303163 4.534695 4.903295 15 H 3.364548 2.182758 2.764572 4.109265 4.830856 16 H 2.182763 3.364607 4.545230 4.830874 4.109217 17 S 2.576386 2.576507 3.745293 4.601468 4.601376 18 O 3.827881 3.828021 5.049579 6.006345 6.006233 19 O 3.125418 3.125637 3.900786 4.505980 4.505790 6 7 8 9 10 6 C 0.000000 7 C 2.573721 0.000000 8 C 3.707308 2.523372 0.000000 9 H 3.909690 4.556434 2.854844 0.000000 10 H 3.415644 5.323837 4.698531 2.486619 0.000000 11 H 2.158396 4.698490 5.323810 4.312254 2.483621 12 H 1.088100 2.854739 4.556358 4.997641 4.312251 13 H 3.303135 1.105046 2.738255 4.993997 5.985966 14 H 4.234349 2.738237 1.105039 3.536736 5.445561 15 H 4.545167 3.583479 1.096006 2.623976 4.824473 16 H 2.764481 1.096018 3.583503 5.471665 5.893398 17 S 3.745079 1.867043 1.867220 4.273936 5.563749 18 O 5.049323 2.744594 2.744850 5.454171 6.966562 19 O 3.900367 2.802258 2.802570 4.405824 5.331932 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445526 3.536694 0.000000 14 H 5.985990 4.993988 2.487495 0.000000 15 H 5.893368 5.471567 3.810423 1.744890 0.000000 16 H 4.824395 2.623788 1.744883 3.810416 4.612942 17 S 5.563606 4.273590 2.461593 2.461685 2.550058 18 O 6.966383 5.453737 2.891882 2.892067 3.238287 19 O 5.331637 4.405154 3.687963 3.688164 3.168141 16 17 18 19 16 H 0.000000 17 S 2.549871 0.000000 18 O 3.237941 1.444584 0.000000 19 O 3.167691 1.448531 2.450488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062922 0.7372639 0.6782893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5334174453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000207 -0.000001 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722900814758E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003532885 -0.000432594 0.008528548 2 6 -0.003539489 0.000420988 0.008534379 3 6 -0.001069735 0.000769521 -0.001657008 4 6 0.000495382 -0.000410214 -0.003532961 5 6 0.000498695 0.000413869 -0.003531420 6 6 -0.001062031 -0.000770682 -0.001658508 7 6 -0.008354279 0.002983511 0.015057432 8 6 -0.008374307 -0.003016464 0.015077805 9 1 0.000049522 0.000063907 -0.000283937 10 1 0.000053424 0.000020570 -0.000378093 11 1 0.000053819 -0.000019894 -0.000377835 12 1 0.000050496 -0.000063959 -0.000284215 13 1 0.000025427 -0.001393502 0.000994425 14 1 0.000024481 0.001392006 0.000997001 15 1 -0.000940871 -0.000538645 0.002398186 16 1 -0.000938789 0.000534993 0.002396229 17 16 0.015560006 0.000010103 -0.024805275 18 8 0.006068266 0.000015656 -0.004749929 19 8 0.004932867 0.000020831 -0.012724823 ------------------------------------------------------------------- Cartesian Forces: Max 0.024805275 RMS 0.005835312 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 = 0.000001357 at pt 33 Maximum DWI gradient std dev = 0.002348171 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39653 # 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 0.711162 -0.710751 -0.586220 2 6 0 0.711308 0.711250 -0.585743 3 6 0 1.821715 1.411566 -0.114741 4 6 0 2.910224 0.698579 0.407837 5 6 0 2.910042 -0.699251 0.407426 6 6 0 1.821364 -1.411637 -0.115606 7 6 0 -0.666478 -1.259605 -0.765631 8 6 0 -0.666267 1.260427 -0.764683 9 1 0 1.822717 2.499547 -0.100557 10 1 0 3.752599 1.241386 0.835192 11 1 0 3.752264 -1.242534 0.834476 12 1 0 1.822076 -2.499628 -0.102082 13 1 0 -0.993098 -1.260145 -1.822099 14 1 0 -0.992931 1.261800 -1.821131 15 1 0 -0.778313 2.301735 -0.437980 16 1 0 -0.778670 -2.301161 -0.439739 17 16 0 -1.628108 0.000031 0.184495 18 8 0 -3.020975 0.000161 -0.197173 19 8 0 -1.370985 -0.000720 1.609338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422002 0.000000 3 C 2.441280 1.394736 0.000000 4 C 2.794680 2.413005 1.402244 0.000000 5 C 2.412993 2.794697 2.431596 1.397830 0.000000 6 C 1.394728 2.441292 2.823203 2.431588 1.402240 7 C 1.493760 2.411415 3.708088 4.243148 3.805463 8 C 2.411369 1.493763 2.575912 3.805491 4.243131 9 H 3.431827 2.160703 1.088074 2.164398 3.416523 10 H 3.883502 3.398463 2.158621 1.089434 2.158462 11 H 3.398451 3.883518 3.416471 2.158466 1.089434 12 H 2.160695 3.431833 3.911214 3.416520 2.164399 13 H 2.175714 2.884437 4.239845 4.903584 4.529887 14 H 2.884423 2.175711 3.294910 4.529916 4.903609 15 H 3.363864 2.184135 2.767134 4.109844 4.829553 16 H 2.184139 3.363923 4.544444 4.829572 4.109793 17 S 2.563474 2.563585 3.739419 4.597206 4.597118 18 O 3.819109 3.819237 5.044850 6.002744 6.002639 19 O 3.108047 3.108252 3.893628 4.501264 4.501081 6 7 8 9 10 6 C 0.000000 7 C 2.575850 0.000000 8 C 3.708037 2.520032 0.000000 9 H 3.911213 4.557371 2.858587 0.000000 10 H 3.416463 5.324080 4.699611 2.486573 0.000000 11 H 2.158617 4.699565 5.324053 4.312842 2.483920 12 H 1.088075 2.858471 4.557292 4.999175 4.312839 13 H 3.294884 1.105805 2.752858 5.002779 5.986693 14 H 4.239852 2.752841 1.105800 3.524239 5.438431 15 H 4.544378 3.578128 1.097092 2.630273 4.824362 16 H 2.767037 1.097102 3.578147 5.470746 5.891306 17 S 3.739214 1.847743 1.847884 4.270483 5.560250 18 O 5.044608 2.730167 2.730382 5.451386 6.963313 19 O 3.893226 2.778777 2.779046 4.401682 5.328532 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438397 3.524199 0.000000 14 H 5.986720 5.002773 2.521946 0.000000 15 H 5.891274 5.470643 3.827389 1.743741 0.000000 16 H 4.824280 2.630073 1.743735 3.827381 4.602896 17 S 5.560112 4.270151 2.453100 2.453171 2.531298 18 O 6.963142 5.450975 2.888086 2.888241 3.222540 19 O 5.328245 4.401039 3.674739 3.674915 3.137526 16 17 18 19 16 H 0.000000 17 S 2.531146 0.000000 18 O 3.222243 1.444212 0.000000 19 O 3.137130 1.447857 2.446619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224847 0.7399476 0.6791608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8855754389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000161 -0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748281768673E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003348632 -0.000372771 0.007936765 2 6 -0.003355030 0.000360997 0.007942659 3 6 -0.000947072 0.000688699 -0.001178635 4 6 0.000490792 -0.000264344 -0.003620100 5 6 0.000494304 0.000268373 -0.003618593 6 6 -0.000938869 -0.000690333 -0.001180507 7 6 -0.005704693 0.000276972 0.012279874 8 6 -0.005720793 -0.000304485 0.012299179 9 1 0.000047050 0.000056450 -0.000274681 10 1 0.000096843 0.000006070 -0.000441516 11 1 0.000097268 -0.000005306 -0.000441211 12 1 0.000048124 -0.000056515 -0.000274986 13 1 0.000035405 -0.001392500 0.000905817 14 1 0.000034483 0.001391210 0.000908318 15 1 -0.000633369 -0.000344045 0.002137048 16 1 -0.000631714 0.000340838 0.002135197 17 16 0.010284929 0.000007046 -0.019382908 18 8 0.004608232 0.000014942 -0.005569240 19 8 0.005042741 0.000018700 -0.010562478 ------------------------------------------------------------------- Cartesian Forces: Max 0.019382908 RMS 0.004655952 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 = 0.000000904 at pt 33 Maximum DWI gradient std dev = 0.002839784 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64041 # 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 0.707157 -0.711158 -0.576710 2 6 0 0.707295 0.711643 -0.576226 3 6 0 1.820620 1.412369 -0.115928 4 6 0 2.910901 0.698302 0.403270 5 6 0 2.910723 -0.698969 0.402861 6 6 0 1.820279 -1.412442 -0.116795 7 6 0 -0.672232 -1.260534 -0.751709 8 6 0 -0.672039 1.261326 -0.750738 9 1 0 1.823401 2.500352 -0.104469 10 1 0 3.754395 1.241391 0.828157 11 1 0 3.754066 -1.242528 0.827446 12 1 0 1.822777 -2.500434 -0.105998 13 1 0 -0.992558 -1.280724 -1.810371 14 1 0 -0.992404 1.282363 -1.809369 15 1 0 -0.785646 2.298383 -0.407963 16 1 0 -0.785982 -2.297853 -0.409749 17 16 0 -1.624361 0.000034 0.176519 18 8 0 -3.017320 0.000174 -0.202738 19 8 0 -1.366309 -0.000703 1.600418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422802 0.000000 3 C 2.441616 1.393694 0.000000 4 C 2.793462 2.411528 1.402915 0.000000 5 C 2.411516 2.793480 2.432121 1.397271 0.000000 6 C 1.393686 2.441628 2.824811 2.432112 1.402910 7 C 1.495042 2.413167 3.709843 4.243802 3.806041 8 C 2.413122 1.495047 2.576653 3.806072 4.243787 9 H 3.432610 2.160492 1.088047 2.165142 3.416915 10 H 3.882237 3.396725 2.158707 1.089476 2.158161 11 H 3.396714 3.882254 3.417110 2.158165 1.089476 12 H 2.160483 3.432616 3.912816 3.416911 2.165142 13 H 2.176087 2.895193 4.247099 4.904461 4.524647 14 H 2.895183 2.176084 3.285992 4.524675 4.904491 15 H 3.363670 2.185161 2.768199 4.108870 4.827494 16 H 2.185164 3.363727 4.543837 4.827514 4.108819 17 S 2.551298 2.551398 3.734716 4.594300 4.594216 18 O 3.810194 3.810307 5.040585 5.999869 5.999771 19 O 3.089319 3.089507 3.885760 4.496254 4.496078 6 7 8 9 10 6 C 0.000000 7 C 2.576587 0.000000 8 C 3.709793 2.521861 0.000000 9 H 3.912815 4.559755 2.860081 0.000000 10 H 3.417100 5.324531 4.699641 2.486667 0.000000 11 H 2.158703 4.699592 5.324505 4.313361 2.483919 12 H 1.088048 2.859958 4.559675 5.000787 4.313357 13 H 3.285970 1.106247 2.772648 5.013608 5.988026 14 H 4.247113 2.772631 1.106244 3.509834 5.430499 15 H 4.543770 3.577278 1.098129 2.634393 4.822572 16 H 2.768099 1.098138 3.577291 5.470361 5.888437 17 S 3.734523 1.832263 1.832370 4.268208 5.558472 18 O 5.040361 2.718491 2.718668 5.449140 6.961285 19 O 3.885379 2.757067 2.757293 4.397290 5.325485 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430468 3.509799 0.000000 14 H 5.988059 5.013609 2.563088 0.000000 15 H 5.888401 5.470256 3.849619 1.743268 0.000000 16 H 4.822490 2.634185 1.743264 3.849610 4.596236 17 S 5.558340 4.267893 2.446885 2.446935 2.515446 18 O 6.961125 5.448756 2.885281 2.885405 3.210023 19 O 5.325209 4.396678 3.662189 3.662337 3.107501 16 17 18 19 16 H 0.000000 17 S 2.515328 0.000000 18 O 3.209775 1.443666 0.000000 19 O 3.107161 1.447094 2.444834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368067 0.7425288 0.6797519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1944303267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000084 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769220385484E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998840 -0.000306946 0.007186346 2 6 -0.003004631 0.000295395 0.007191824 3 6 -0.000799241 0.000572260 -0.000733249 4 6 0.000585577 -0.000164666 -0.003631920 5 6 0.000589176 0.000168979 -0.003630597 6 6 -0.000790878 -0.000574238 -0.000735524 7 6 -0.003583370 -0.001663229 0.009850795 8 6 -0.003595126 0.001641597 0.009867596 9 1 0.000041787 0.000045343 -0.000245514 10 1 0.000139260 -0.000004413 -0.000493258 11 1 0.000139709 0.000005243 -0.000492946 12 1 0.000042933 -0.000045419 -0.000245859 13 1 0.000072671 -0.001349340 0.000806247 14 1 0.000071902 0.001348352 0.000808543 15 1 -0.000365186 -0.000199245 0.001853456 16 1 -0.000363987 0.000196521 0.001851786 17 16 0.005808331 0.000003657 -0.014657767 18 8 0.003201440 0.000013869 -0.006156223 19 8 0.004808472 0.000016282 -0.008393736 ------------------------------------------------------------------- Cartesian Forces: Max 0.014657767 RMS 0.003700279 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003445771 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88420 # 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 0.702964 -0.711544 -0.566512 2 6 0 0.703094 0.712012 -0.566021 3 6 0 1.819554 1.413144 -0.116727 4 6 0 2.911930 0.698089 0.397825 5 6 0 2.911757 -0.698749 0.397417 6 6 0 1.819225 -1.413221 -0.117598 7 6 0 -0.676408 -1.263864 -0.738293 8 6 0 -0.676229 1.264627 -0.737299 9 1 0 1.824111 2.501123 -0.108456 10 1 0 3.757293 1.241266 0.818962 11 1 0 3.756973 -1.242387 0.818256 12 1 0 1.823508 -2.501206 -0.109991 13 1 0 -0.991229 -1.304158 -1.798166 14 1 0 -0.991087 1.305784 -1.797127 15 1 0 -0.790287 2.296663 -0.376935 16 1 0 -0.790606 -2.296178 -0.378750 17 16 0 -1.622088 0.000035 0.169351 18 8 0 -3.014414 0.000189 -0.209913 19 8 0 -1.361182 -0.000686 1.592051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423556 0.000000 3 C 2.442003 1.392815 0.000000 4 C 2.792229 2.410010 1.403336 0.000000 5 C 2.409998 2.792248 2.432560 1.396839 0.000000 6 C 1.392808 2.442017 2.826365 2.432549 1.403331 7 C 1.495738 2.415944 3.712484 4.244548 3.805801 8 C 2.415904 1.495745 2.576063 3.805832 4.244535 9 H 3.433367 2.160315 1.088020 2.165779 3.417318 10 H 3.880971 3.395058 2.158678 1.089512 2.157844 11 H 3.395047 3.880988 3.417547 2.157848 1.089512 12 H 2.160306 3.433374 3.914358 3.417314 2.165780 13 H 2.176799 2.907551 4.255757 4.905713 4.518895 14 H 2.907548 2.176796 3.276427 4.518921 4.905749 15 H 3.363785 2.185649 2.767596 4.106349 4.824650 16 H 2.185651 3.363840 4.543200 4.824674 4.106301 17 S 2.540415 2.540503 3.731437 4.593125 4.593046 18 O 3.801661 3.801759 5.037099 5.998163 5.998072 19 O 3.070084 3.070252 3.877618 4.491542 4.491375 6 7 8 9 10 6 C 0.000000 7 C 2.575996 0.000000 8 C 3.712437 2.528491 0.000000 9 H 3.914357 4.563377 2.859382 0.000000 10 H 3.417536 5.325263 4.698789 2.486873 0.000000 11 H 2.158674 4.698741 5.325237 4.313770 2.483653 12 H 1.088021 2.859258 4.563299 5.002329 4.313766 13 H 3.276409 1.106376 2.797020 5.026074 5.989742 14 H 4.255780 2.797006 1.106375 3.493678 5.421734 15 H 4.543132 3.580628 1.099077 2.636088 4.819183 16 H 2.767496 1.099084 3.580638 5.470274 5.884846 17 S 3.731256 1.820870 1.820949 4.267189 5.558812 18 O 5.036896 2.709850 2.709990 5.447594 6.960953 19 O 3.877260 2.737706 2.737891 4.392819 5.323430 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 5.421706 3.493652 0.000000 14 H 5.989781 5.026087 2.609942 0.000000 15 H 5.884805 5.470168 3.876363 1.743304 0.000000 16 H 4.819105 2.635879 1.743301 3.876354 4.592842 17 S 5.558685 4.266892 2.443364 2.443395 2.502963 18 O 6.960804 5.447242 2.883947 2.884038 3.201316 19 O 5.323165 4.392243 3.650956 3.651077 3.079065 16 17 18 19 16 H 0.000000 17 S 2.502872 0.000000 18 O 3.201114 1.443056 0.000000 19 O 3.078781 1.446426 2.445455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489296 0.7448511 0.6799900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4457708794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786659962790E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540751 -0.000240706 0.006341543 2 6 -0.002545627 0.000229790 0.006346186 3 6 -0.000619560 0.000438469 -0.000352934 4 6 0.000769901 -0.000101122 -0.003576314 5 6 0.000773424 0.000105579 -0.003575354 6 6 -0.000611468 -0.000440597 -0.000355572 7 6 -0.002099493 -0.002688291 0.007929341 8 6 -0.002107253 0.002671951 0.007942855 9 1 0.000034545 0.000032934 -0.000197534 10 1 0.000175983 -0.000010379 -0.000526775 11 1 0.000176437 0.000011235 -0.000526506 12 1 0.000035712 -0.000033020 -0.000197925 13 1 0.000112075 -0.001251849 0.000711548 14 1 0.000111525 0.001251172 0.000713554 15 1 -0.000168190 -0.000113392 0.001572342 16 1 -0.000167416 0.000111118 0.001570917 17 16 0.002457813 0.000000887 -0.010914386 18 8 0.002014647 0.000012462 -0.006446586 19 8 0.004197697 0.000013757 -0.006458401 ------------------------------------------------------------------- Cartesian Forces: Max 0.010914386 RMS 0.002993861 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004192207 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 5.12805 # 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 0.698862 -0.711885 -0.555974 2 6 0 0.698985 0.712334 -0.555475 3 6 0 1.818638 1.413827 -0.117072 4 6 0 2.913532 0.697925 0.391526 5 6 0 2.913366 -0.698577 0.391120 6 6 0 1.818323 -1.413907 -0.117948 7 6 0 -0.679224 -1.268877 -0.725397 8 6 0 -0.679056 1.269614 -0.724382 9 1 0 1.824792 2.501790 -0.112011 10 1 0 3.761457 1.241059 0.807616 11 1 0 3.761146 -1.242162 0.806915 12 1 0 1.824214 -2.501876 -0.113555 13 1 0 -0.988997 -1.329296 -1.785685 14 1 0 -0.988865 1.330911 -1.784609 15 1 0 -0.792492 2.296097 -0.345851 16 1 0 -0.792798 -2.295655 -0.347695 17 16 0 -1.621257 0.000035 0.163045 18 8 0 -3.012355 0.000205 -0.218587 19 8 0 -1.356169 -0.000670 1.584503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424220 0.000000 3 C 2.442372 1.392089 0.000000 4 C 2.791072 2.408576 1.403560 0.000000 5 C 2.408566 2.791092 2.432887 1.396502 0.000000 6 C 1.392082 2.442386 2.827734 2.432876 1.403555 7 C 1.496017 2.419407 3.715679 4.245436 3.805070 8 C 2.419372 1.496024 2.574509 3.805098 4.245424 9 H 3.434025 2.160152 1.087993 2.166295 3.417672 10 H 3.879801 3.393568 2.158574 1.089542 2.157525 11 H 3.393558 3.879818 3.417801 2.157530 1.089541 12 H 2.160143 3.434033 3.915708 3.417667 2.166296 13 H 2.177672 2.920779 4.265185 4.907098 4.512729 14 H 2.920785 2.177670 3.266439 4.512753 4.907140 15 H 3.363963 2.185578 2.765635 4.102742 4.821264 16 H 2.185580 3.364014 4.542361 4.821292 4.102702 17 S 2.531160 2.531238 3.729631 4.593862 4.593787 18 O 3.793948 3.794031 5.034593 5.997933 5.997851 19 O 3.051331 3.051481 3.869826 4.487937 4.487780 6 7 8 9 10 6 C 0.000000 7 C 2.574445 0.000000 8 C 3.715636 2.538492 0.000000 9 H 3.915707 4.567743 2.857011 0.000000 10 H 3.417789 5.326308 4.697445 2.487132 0.000000 11 H 2.158571 4.697401 5.326282 4.314055 2.483221 12 H 1.087994 2.856893 4.567670 5.003666 4.314050 13 H 3.266428 1.106264 2.824316 5.039426 5.991556 14 H 4.265218 2.824306 1.106264 3.476379 5.412325 15 H 4.542293 3.586910 1.099918 2.635748 4.814773 16 H 2.765541 1.099923 3.586918 5.470174 5.880844 17 S 3.729463 1.812979 1.813036 4.267281 5.561405 18 O 5.034411 2.703873 2.703981 5.446768 6.962567 19 O 3.869493 2.720706 2.720855 4.388505 5.323114 11 12 13 14 15 11 H 0.000000 12 H 2.487137 0.000000 13 H 5.412303 3.476366 0.000000 14 H 5.991603 5.039453 2.660207 0.000000 15 H 5.880796 5.470069 3.905792 1.743609 0.000000 16 H 4.814704 2.635546 1.743606 3.905784 4.591753 17 S 5.561284 4.267005 2.442216 2.442234 2.493537 18 O 6.962431 5.446452 2.883981 2.884045 3.196109 19 O 5.322862 4.387969 3.641185 3.641282 3.052726 16 17 18 19 16 H 0.000000 17 S 2.493470 0.000000 18 O 3.195947 1.442497 0.000000 19 O 3.052496 1.445965 2.448282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591269 0.7467816 0.6798467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6375972433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000112 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801397815846E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 -0.002044551 -0.000181675 0.005488905 2 6 -0.002048388 0.000171715 0.005492502 3 6 -0.000415178 0.000307172 -0.000057804 4 6 0.001007511 -0.000062542 -0.003474254 5 6 0.001010812 0.000066986 -0.003473816 6 6 -0.000407750 -0.000309256 -0.000060687 7 6 -0.001182406 -0.002935259 0.006500965 8 6 -0.001187071 0.002922996 0.006511154 9 1 0.000027184 0.000021709 -0.000138288 10 1 0.000203510 -0.000012541 -0.000540243 11 1 0.000203955 0.000013380 -0.000540061 12 1 0.000028309 -0.000021801 -0.000138720 13 1 0.000136935 -0.001107789 0.000628529 14 1 0.000136604 0.001107346 0.000630212 15 1 -0.000049564 -0.000076188 0.001314704 16 1 -0.000049124 0.000074300 0.001313562 17 16 0.000230321 -0.000000699 -0.008131376 18 8 0.001138416 0.000010834 -0.006446860 19 8 0.003260476 0.000011311 -0.004878424 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131376 RMS 0.002481506 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 73 Maximum DWI gradient std dev = 0.005013526 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37203 # 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 0.695078 -0.712174 -0.545340 2 6 0 0.695194 0.712603 -0.544835 3 6 0 1.817999 1.414373 -0.116956 4 6 0 2.915925 0.697793 0.384382 5 6 0 2.915766 -0.698436 0.383976 6 6 0 1.817699 -1.414458 -0.117838 7 6 0 -0.681050 -1.274701 -0.712857 8 6 0 -0.680890 1.275415 -0.711824 9 1 0 1.825427 2.502315 -0.114674 10 1 0 3.766973 1.240830 0.794234 11 1 0 3.766672 -1.241913 0.793536 12 1 0 1.824876 -2.502404 -0.116230 13 1 0 -0.985993 -1.354849 -1.772978 14 1 0 -0.985868 1.356457 -1.771867 15 1 0 -0.792969 2.296045 -0.315336 16 1 0 -0.793268 -2.295644 -0.317207 17 16 0 -1.621663 0.000034 0.157524 18 8 0 -3.011071 0.000220 -0.228569 19 8 0 -1.351956 -0.000654 1.577856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424777 0.000000 3 C 2.442676 1.391493 0.000000 4 C 2.790081 2.407346 1.403662 0.000000 5 C 2.407337 2.790101 2.433102 1.396229 0.000000 6 C 1.391488 2.442690 2.828831 2.433091 1.403658 7 C 1.496070 2.423150 3.719067 4.246516 3.804235 8 C 2.423121 1.496077 2.572474 3.804260 4.246504 9 H 3.434546 2.159985 1.087970 2.166689 3.417938 10 H 3.878817 3.392338 2.158445 1.089564 2.157224 11 H 3.392330 3.878834 3.417920 2.157229 1.089563 12 H 2.159977 3.434553 3.916783 3.417933 2.166690 13 H 2.178560 2.934124 4.274737 4.908412 4.506334 14 H 2.934141 2.178560 3.256341 4.506356 4.908461 15 H 3.364011 2.185083 2.762943 4.098770 4.817745 16 H 2.185085 3.364058 4.541260 4.817781 4.098739 17 S 2.523598 2.523666 3.729205 4.596525 4.596455 18 O 3.787267 3.787336 5.033111 5.999301 5.999227 19 O 3.033904 3.034036 3.863069 4.486314 4.486167 6 7 8 9 10 6 C 0.000000 7 C 2.572416 0.000000 8 C 3.719030 2.550116 0.000000 9 H 3.916782 4.572319 2.853681 0.000000 10 H 3.417908 5.327675 4.696050 2.487380 0.000000 11 H 2.158442 4.696012 5.327650 4.314223 2.482743 12 H 1.087971 2.853574 4.572254 5.004720 4.314219 13 H 3.256337 1.106016 2.852617 5.052897 5.993230 14 H 4.274783 2.852614 1.106016 3.458708 5.402568 15 H 4.541192 3.594548 1.100659 2.634163 4.810166 16 H 2.762858 1.100662 3.594554 5.469826 5.876882 17 S 3.729051 1.807557 1.807600 4.268248 5.566181 18 O 5.032951 2.699807 2.699889 5.446574 6.966141 19 O 3.862762 2.705675 2.705793 4.384664 5.325296 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 5.402553 3.458711 0.000000 14 H 5.993284 5.052942 2.711306 0.000000 15 H 5.876825 5.469723 3.935861 1.743995 0.000000 16 H 4.810110 2.633974 1.743992 3.935857 4.591690 17 S 5.566067 4.267994 2.442666 2.442676 2.486362 18 O 6.966018 5.446296 2.884849 2.884890 3.193480 19 O 5.325057 4.384170 3.632611 3.632687 3.028443 16 17 18 19 16 H 0.000000 17 S 2.486312 0.000000 18 O 3.193353 1.442055 0.000000 19 O 3.028263 1.445713 2.452721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680514 0.7482362 0.6793257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7770664205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813966634848E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001566504 -0.000135021 0.004699636 2 6 -0.001569367 0.000126206 0.004702202 3 6 -0.000201966 0.000192385 0.000149444 4 6 0.001251846 -0.000039550 -0.003348076 5 6 0.001254830 0.000043831 -0.003348232 6 6 -0.000195460 -0.000194292 0.000146461 7 6 -0.000657044 -0.002699180 0.005437931 8 6 -0.000659612 0.002689777 0.005445210 9 1 0.000021932 0.000012926 -0.000078532 10 1 0.000220929 -0.000012344 -0.000537030 11 1 0.000221350 0.000013132 -0.000536962 12 1 0.000022959 -0.000013021 -0.000078986 13 1 0.000144742 -0.000938722 0.000555934 14 1 0.000144581 0.000938403 0.000557297 15 1 0.000008009 -0.000067786 0.001088883 16 1 0.000008222 0.000066225 0.001088038 17 16 -0.001115333 -0.000001166 -0.006091517 18 8 0.000561762 0.000009135 -0.006222313 19 8 0.002104124 0.000009063 -0.003629387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222313 RMS 0.002094243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005768237 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61609 # 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 0.691769 -0.712413 -0.534735 2 6 0 0.691878 0.712823 -0.534225 3 6 0 1.817762 1.414766 -0.116420 4 6 0 2.919282 0.697681 0.376366 5 6 0 2.919129 -0.698314 0.375959 6 6 0 1.817476 -1.414855 -0.117309 7 6 0 -0.682203 -1.280616 -0.700515 8 6 0 -0.682047 1.281310 -0.699467 9 1 0 1.826058 2.502689 -0.116161 10 1 0 3.773877 1.240625 0.778935 11 1 0 3.773588 -1.241687 0.778237 12 1 0 1.825535 -2.502781 -0.117730 13 1 0 -0.982426 -1.379708 -1.760069 14 1 0 -0.982305 1.381309 -1.758927 15 1 0 -0.792450 2.295991 -0.285795 16 1 0 -0.792744 -2.295630 -0.287689 17 16 0 -1.623072 0.000033 0.152699 18 8 0 -3.010402 0.000236 -0.239664 19 8 0 -1.349268 -0.000639 1.572146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425236 0.000000 3 C 2.442895 1.391006 0.000000 4 C 2.789317 2.406394 1.403708 0.000000 5 C 2.406387 2.789334 2.433219 1.395995 0.000000 6 C 1.391002 2.442908 2.829621 2.433208 1.403704 7 C 1.496040 2.426840 3.722375 4.247826 3.803612 8 C 2.426817 1.496046 2.570369 3.803631 4.247814 9 H 3.434924 2.159807 1.087955 2.166974 3.418100 10 H 3.878077 3.391413 2.158327 1.089579 2.156958 11 H 3.391407 3.878092 3.417954 2.156963 1.089579 12 H 2.159800 3.434931 3.917555 3.418095 2.166974 13 H 2.179370 2.946977 4.283890 4.909504 4.499894 14 H 2.947005 2.179371 3.246432 4.499912 4.909558 15 H 3.363833 2.184347 2.760154 4.095120 4.814520 16 H 2.184350 3.363877 4.539946 4.814563 4.095101 17 S 2.517664 2.517723 3.730044 4.601056 4.600992 18 O 3.781667 3.781723 5.032619 6.002256 6.002192 19 O 3.018510 3.018626 3.858070 4.487545 4.487408 6 7 8 9 10 6 C 0.000000 7 C 2.570320 0.000000 8 C 3.722342 2.561927 0.000000 9 H 3.917554 4.576707 2.850019 0.000000 10 H 3.417943 5.329360 4.694954 2.487569 0.000000 11 H 2.158325 4.694923 5.329335 4.314299 2.482312 12 H 1.087956 2.849926 4.576651 5.005471 4.314294 13 H 3.246436 1.105716 2.880298 5.065869 5.994590 14 H 4.283948 2.880302 1.105716 3.441378 5.392755 15 H 4.539877 3.602259 1.101314 2.632125 4.806120 16 H 2.760080 1.101316 3.602265 5.469133 5.873399 17 S 3.729904 1.803683 1.803714 4.269903 5.572997 18 O 5.032481 2.696939 2.697000 5.446915 6.971554 19 O 3.857789 2.692268 2.692360 4.381750 5.330717 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 H 5.392747 3.441398 0.000000 14 H 5.994650 5.065930 2.761017 0.000000 15 H 5.873332 5.469032 3.964888 1.744364 0.000000 16 H 4.806078 2.631955 1.744362 3.964890 4.591621 17 S 5.572890 4.269672 2.443930 2.443935 2.480652 18 O 6.971443 5.446674 2.885925 2.885949 3.192481 19 O 5.330492 4.381298 3.624922 3.624981 3.006077 16 17 18 19 16 H 0.000000 17 S 2.480615 0.000000 18 O 3.192383 1.441747 0.000000 19 O 3.005942 1.445614 2.458053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763082 0.7491605 0.6784382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8721566948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824737513747E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140249 -0.000100891 0.004014559 2 6 -0.001142306 0.000093284 0.004016294 3 6 0.000003588 0.000101034 0.000276973 4 6 0.001463343 -0.000025539 -0.003213053 5 6 0.001465969 0.000029533 -0.003213758 6 6 0.000009084 -0.000102696 0.000274014 7 6 -0.000355306 -0.002253357 0.004611480 8 6 -0.000356593 0.002245926 0.004616396 9 1 0.000020336 0.000006580 -0.000027738 10 1 0.000229156 -0.000011210 -0.000522854 11 1 0.000229544 0.000011926 -0.000522903 12 1 0.000021231 -0.000006676 -0.000028192 13 1 0.000141060 -0.000767374 0.000489678 14 1 0.000141014 0.000767089 0.000490736 15 1 0.000029345 -0.000070133 0.000894868 16 1 0.000029426 0.000068860 0.000894305 17 16 -0.001861528 -0.000000944 -0.004564673 18 8 0.000219749 0.000007504 -0.005858266 19 8 0.000853135 0.000007082 -0.002627868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858266 RMS 0.001792807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006345623 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86014 # 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 0.689044 -0.712609 -0.524226 2 6 0 0.689149 0.712998 -0.523711 3 6 0 1.818031 1.415007 -0.115544 4 6 0 2.923691 0.697581 0.367472 5 6 0 2.923545 -0.698203 0.367063 6 6 0 1.817760 -1.415100 -0.116442 7 6 0 -0.682867 -1.286142 -0.688341 8 6 0 -0.682714 1.286816 -0.687281 9 1 0 1.826789 2.502922 -0.116416 10 1 0 3.782133 1.240473 0.761868 11 1 0 3.781857 -1.241512 0.761166 12 1 0 1.826294 -2.503017 -0.118000 13 1 0 -0.978462 -1.402969 -1.747083 14 1 0 -0.978342 1.404562 -1.745913 15 1 0 -0.791449 2.295653 -0.257646 16 1 0 -0.791742 -2.295328 -0.259557 17 16 0 -1.625273 0.000032 0.148534 18 8 0 -3.010171 0.000250 -0.251660 19 8 0 -1.348807 -0.000626 1.567456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425607 0.000000 3 C 2.443027 1.390608 0.000000 4 C 2.788800 2.405748 1.403741 0.000000 5 C 2.405742 2.788815 2.433254 1.395784 0.000000 6 C 1.390605 2.443038 2.830108 2.433244 1.403738 7 C 1.495999 2.430245 3.725425 4.249371 3.803387 8 C 2.430228 1.496004 2.568470 3.803401 4.249358 9 H 3.435172 2.159616 1.087950 2.167163 3.418161 10 H 3.877598 3.390796 2.158243 1.089589 2.156736 11 H 3.390791 3.877611 3.417942 2.156740 1.089589 12 H 2.159611 3.435179 3.918034 3.418156 2.167164 13 H 2.180035 2.958865 4.292235 4.910239 4.493547 14 H 2.958903 2.180038 3.236961 4.493560 4.910296 15 H 3.363415 2.183520 2.757738 4.092294 4.811924 16 H 2.183524 3.363457 4.538529 4.811976 4.092288 17 S 2.513270 2.513321 3.732055 4.607339 4.607280 18 O 3.777122 3.777166 5.033050 6.006688 6.006632 19 O 3.005809 3.005911 3.855563 4.492403 4.492276 6 7 8 9 10 6 C 0.000000 7 C 2.568430 0.000000 8 C 3.725397 2.572958 0.000000 9 H 3.918033 4.580663 2.846472 0.000000 10 H 3.417933 5.331333 4.694363 2.487676 0.000000 11 H 2.158242 4.694340 5.331307 4.314305 2.481985 12 H 1.087951 2.846395 4.580615 5.005939 4.314301 13 H 3.236973 1.105424 2.906130 5.077843 5.995489 14 H 4.292303 2.906141 1.105424 3.424970 5.383124 15 H 4.538458 3.609230 1.101890 2.630224 4.803173 16 H 2.757677 1.101892 3.609237 5.468125 5.870736 17 S 3.731928 1.800759 1.800783 4.272164 5.581659 18 O 5.032933 2.694779 2.694824 5.447737 6.978595 19 O 3.855307 2.680419 2.680490 4.380363 5.340023 11 12 13 14 15 11 H 0.000000 12 H 2.487681 0.000000 13 H 5.383124 3.425007 0.000000 14 H 5.995553 5.077919 2.807531 0.000000 15 H 5.870660 5.468027 3.991641 1.744681 0.000000 16 H 4.803146 2.630074 1.744679 3.991649 4.590981 17 S 5.581559 4.271956 2.445433 2.445436 2.475908 18 O 6.978498 5.447531 2.886720 2.886730 3.192434 19 O 5.339814 4.379953 3.617996 3.618040 2.985723 16 17 18 19 16 H 0.000000 17 S 2.475881 0.000000 18 O 3.192360 1.441561 0.000000 19 O 2.985625 1.445605 2.463598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842317 0.7495163 0.6771990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9276058267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834038147547E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781305 -0.000076232 0.003448413 2 6 -0.000782757 0.000069805 0.003449555 3 6 0.000188786 0.000034773 0.000337218 4 6 0.001617984 -0.000016225 -0.003076994 5 6 0.001620260 0.000019848 -0.003078132 6 6 0.000193302 -0.000036174 0.000334366 7 6 -0.000165788 -0.001774381 0.003943790 8 6 -0.000166356 0.001768362 0.003946866 9 1 0.000022651 0.000002125 0.000008656 10 1 0.000229856 -0.000010087 -0.000502904 11 1 0.000230204 0.000010723 -0.000503053 12 1 0.000023401 -0.000002220 0.000008220 13 1 0.000132146 -0.000610490 0.000427168 14 1 0.000132165 0.000610191 0.000427948 15 1 0.000033814 -0.000071914 0.000731316 16 1 0.000033830 0.000070902 0.000731000 17 16 -0.002230894 -0.000000470 -0.003390226 18 8 0.000041967 0.000006048 -0.005434468 19 8 -0.000373265 0.000005414 -0.001808740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434468 RMS 0.001562900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619510 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10414 # 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 0.686972 -0.712764 -0.513884 2 6 0 0.687073 0.713135 -0.513366 3 6 0 1.818877 1.415117 -0.114449 4 6 0 2.929112 0.697489 0.357775 5 6 0 2.928973 -0.698100 0.357361 6 6 0 1.818620 -1.415215 -0.115356 7 6 0 -0.683120 -1.290997 -0.676427 8 6 0 -0.682968 1.291653 -0.675360 9 1 0 1.827754 2.503035 -0.115619 10 1 0 3.791584 1.240380 0.743294 11 1 0 3.791321 -1.241397 0.742585 12 1 0 1.827285 -2.503134 -0.117219 13 1 0 -0.974214 -1.423936 -1.734255 14 1 0 -0.974094 1.425521 -1.733062 15 1 0 -0.790253 2.294958 -0.231367 16 1 0 -0.790547 -2.294665 -0.233289 17 16 0 -1.628072 0.000032 0.145043 18 8 0 -3.010203 0.000263 -0.264302 19 8 0 -1.351107 -0.000614 1.563904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443080 1.390286 0.000000 4 C 2.788512 2.405384 1.403783 0.000000 5 C 2.405380 2.788524 2.433229 1.395588 0.000000 6 C 1.390283 2.443089 2.830332 2.433221 1.403781 7 C 1.495969 2.433220 3.728118 4.251102 3.803611 8 C 2.433207 1.495973 2.566923 3.803620 4.251088 9 H 3.435312 2.159421 1.087955 2.167277 3.418137 10 H 3.877356 3.390454 2.158200 1.089593 2.156559 11 H 3.390450 3.877366 3.417910 2.156562 1.089593 12 H 2.159417 3.435317 3.918261 3.418132 2.167277 13 H 2.180506 2.969430 4.299460 4.910498 4.487378 14 H 2.969477 2.180510 3.228112 4.487388 4.910556 15 H 3.362797 2.182700 2.755967 4.090560 4.810160 16 H 2.182706 3.362836 4.537147 4.810219 4.090564 17 S 2.510317 2.510362 3.735139 4.615153 4.615098 18 O 3.773566 3.773602 5.034311 6.012369 6.012320 19 O 2.996352 2.996442 3.856159 4.501375 4.501257 6 7 8 9 10 6 C 0.000000 7 C 2.566891 0.000000 8 C 3.728093 2.582650 0.000000 9 H 3.918261 4.584067 2.843322 0.000000 10 H 3.417902 5.333522 4.694340 2.487701 0.000000 11 H 2.158200 4.694324 5.333495 4.314265 2.481777 12 H 1.087955 2.843259 4.584027 5.006169 4.314262 13 H 3.228131 1.105173 2.929251 5.088429 5.995804 14 H 4.299535 2.929268 1.105173 3.409914 5.373854 15 H 4.537076 3.615056 1.102389 2.628813 4.801597 16 H 2.755919 1.102389 3.615063 5.466926 5.869087 17 S 3.735026 1.798472 1.798491 4.275009 5.591873 18 O 5.034212 2.693050 2.693081 5.449019 6.986949 19 O 3.855927 2.670276 2.670331 4.381120 5.353573 11 12 13 14 15 11 H 0.000000 12 H 2.487706 0.000000 13 H 5.373861 3.409966 0.000000 14 H 5.995870 5.088516 2.849457 0.000000 15 H 5.869004 5.466829 4.015307 1.744937 0.000000 16 H 4.801585 2.628683 1.744936 4.015319 4.589624 17 S 5.591782 4.274824 2.446830 2.446832 2.471904 18 O 6.986864 5.448846 2.886929 2.886929 3.192943 19 O 5.353379 4.380749 3.611889 3.611922 2.967694 16 17 18 19 16 H 0.000000 17 S 2.471886 0.000000 18 O 3.192888 1.441475 0.000000 19 O 2.967625 1.445640 2.468793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918878 0.7492946 0.6756381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9458842848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842194689982E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493288 -0.000057739 0.002997822 2 6 -0.000494316 0.000052394 0.002998584 3 6 0.000345489 -0.000008505 0.000344622 4 6 0.001708988 -0.000009276 -0.002943437 5 6 0.001710941 0.000012491 -0.002944856 6 6 0.000349141 0.000007349 0.000341925 7 6 -0.000032234 -0.001349407 0.003402895 8 6 -0.000032440 0.001344443 0.003404587 9 1 0.000027910 -0.000000948 0.000029828 10 1 0.000224992 -0.000009313 -0.000480548 11 1 0.000225294 0.000009874 -0.000480768 12 1 0.000028522 0.000000858 0.000029416 13 1 0.000121887 -0.000477624 0.000368840 14 1 0.000121937 0.000477299 0.000369377 15 1 0.000032349 -0.000068907 0.000597844 16 1 0.000032345 0.000068124 0.000597721 17 16 -0.002374954 -0.000000030 -0.002475844 18 8 -0.000028011 0.000004834 -0.005014362 19 8 -0.001474552 0.000004082 -0.001143645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014362 RMS 0.001397889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006475440 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34810 # 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 0.685564 -0.712882 -0.503797 2 6 0 0.685662 0.713236 -0.503277 3 6 0 1.820311 1.415128 -0.113280 4 6 0 2.935374 0.697405 0.347452 5 6 0 2.935241 -0.698005 0.347033 6 6 0 1.820065 -1.415229 -0.114196 7 6 0 -0.682995 -1.295064 -0.664914 8 6 0 -0.682843 1.295704 -0.663844 9 1 0 1.829070 2.503058 -0.114122 10 1 0 3.801935 1.240339 0.723630 11 1 0 3.801684 -1.241334 0.722911 12 1 0 1.828625 -2.503161 -0.115739 13 1 0 -0.969776 -1.442209 -1.721843 14 1 0 -0.969654 1.443781 -1.720633 15 1 0 -0.788990 2.293964 -0.207339 16 1 0 -0.789284 -2.293700 -0.209265 17 16 0 -1.631282 0.000032 0.142238 18 8 0 -3.010342 0.000275 -0.277307 19 8 0 -1.356376 -0.000605 1.561548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443068 1.390029 0.000000 4 C 2.788401 2.405243 1.403839 0.000000 5 C 2.405240 2.788410 2.433164 1.395410 0.000000 6 C 1.390027 2.443076 2.830358 2.433158 1.403837 7 C 1.495944 2.435696 3.730413 4.252930 3.804227 8 C 2.435687 1.495947 2.565768 3.804231 4.252914 9 H 3.435364 2.159233 1.087966 2.167335 3.418053 10 H 3.877295 3.390323 2.158194 1.089594 2.156423 11 H 3.390321 3.877302 3.417871 2.156426 1.089594 12 H 2.159230 3.435368 3.918299 3.418049 2.167336 13 H 2.180757 2.978476 4.305396 4.910206 4.481433 14 H 2.978528 2.180762 3.219986 4.481439 4.910264 15 H 3.362041 2.181944 2.754932 4.089948 4.809272 16 H 2.181951 3.362078 4.535924 4.809336 4.089962 17 S 2.508662 2.508701 3.739156 4.624153 4.624103 18 O 3.770890 3.770918 5.036261 6.018958 6.018916 19 O 2.990403 2.990483 3.860141 4.514462 4.514354 6 7 8 9 10 6 C 0.000000 7 C 2.565744 0.000000 8 C 3.730392 2.590768 0.000000 9 H 3.918298 4.586891 2.840705 0.000000 10 H 3.417865 5.335814 4.694825 2.487666 0.000000 11 H 2.158194 4.694815 5.335788 4.314198 2.481673 12 H 1.087966 2.840656 4.586858 5.006219 4.314195 13 H 3.220011 1.104985 2.949213 5.097395 5.995467 14 H 4.305475 2.949235 1.104985 3.396440 5.365060 15 H 4.535853 3.619631 1.102809 2.628050 4.801397 16 H 2.754896 1.102809 3.619639 5.465685 5.868476 17 S 3.739054 1.796668 1.796683 4.278422 5.603233 18 O 5.036178 2.691595 2.691616 5.450730 6.996195 19 O 3.859930 2.661992 2.662035 4.384434 5.371240 11 12 13 14 15 11 H 0.000000 12 H 2.487670 0.000000 13 H 5.365072 3.396503 0.000000 14 H 5.995533 5.097489 2.885990 0.000000 15 H 5.868388 5.465593 4.035516 1.745139 0.000000 16 H 4.801396 2.627939 1.745138 4.035533 4.587664 17 S 5.603150 4.278257 2.447947 2.447949 2.468559 18 O 6.996122 5.450586 2.886408 2.886401 3.193792 19 O 5.371062 4.384097 3.606707 3.606732 2.952276 16 17 18 19 16 H 0.000000 17 S 2.468546 0.000000 18 O 3.193751 1.441466 0.000000 19 O 2.952229 1.445688 2.473255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991908 0.7485348 0.6738112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9299665240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 0.000411 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849515913380E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272242 -0.000043259 0.002647937 2 6 -0.000272985 0.000038844 0.002648466 3 6 0.000469822 -0.000033534 0.000315158 4 6 0.001743428 -0.000003785 -0.002814522 5 6 0.001745094 0.000006606 -0.002816086 6 6 0.000472760 0.000032597 0.000312625 7 6 0.000067437 -0.001008426 0.002977079 8 6 0.000067391 0.001004261 0.002977780 9 1 0.000034522 -0.000002942 0.000038429 10 1 0.000216657 -0.000008812 -0.000457540 11 1 0.000216913 0.000009306 -0.000457800 12 1 0.000035015 0.000002859 0.000038044 13 1 0.000112022 -0.000372171 0.000317302 14 1 0.000112084 0.000371827 0.000317644 15 1 0.000029770 -0.000061936 0.000493560 16 1 0.000029767 0.000061341 0.000493578 17 16 -0.002392093 0.000000262 -0.001768910 18 8 -0.000031439 0.000003875 -0.004639550 19 8 -0.002383925 0.000003086 -0.000623194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639550 RMS 0.001287528 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005939813 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59208 # 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 0.684770 -0.712964 -0.494044 2 6 0 0.684865 0.713302 -0.493523 3 6 0 1.822279 1.415074 -0.112175 4 6 0 2.942221 0.697332 0.336736 5 6 0 2.942093 -0.697922 0.336311 6 6 0 1.822044 -1.415179 -0.113101 7 6 0 -0.682532 -1.298358 -0.653893 8 6 0 -0.682380 1.298983 -0.652820 9 1 0 1.830793 2.503021 -0.112318 10 1 0 3.812817 1.240335 0.703365 11 1 0 3.812578 -1.241311 0.702634 12 1 0 1.830368 -2.503127 -0.113953 13 1 0 -0.965242 -1.457766 -1.710014 14 1 0 -0.965118 1.459324 -1.708793 15 1 0 -0.787700 2.292773 -0.185652 16 1 0 -0.787994 -2.292533 -0.187576 17 16 0 -1.634732 0.000033 0.140090 18 8 0 -3.010454 0.000285 -0.290429 19 8 0 -1.364431 -0.000597 1.560325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443010 1.389827 0.000000 4 C 2.788407 2.405252 1.403903 0.000000 5 C 2.405250 2.788414 2.433079 1.395253 0.000000 6 C 1.389826 2.443016 2.830253 2.433074 1.403902 7 C 1.495912 2.437678 3.732325 4.254757 3.805120 8 C 2.437671 1.495914 2.564974 3.805120 4.254741 9 H 3.435352 2.159064 1.087980 2.167357 3.417936 10 H 3.877350 3.390337 2.158212 1.089590 2.156323 11 H 3.390335 3.877355 3.417833 2.156325 1.089590 12 H 2.159062 3.435355 3.918210 3.417934 2.167357 13 H 2.180791 2.986008 4.310055 4.909368 4.475721 14 H 2.986064 2.180796 3.212588 4.475725 4.909425 15 H 3.361209 2.181275 2.754586 4.090309 4.809163 16 H 2.181282 3.361244 4.534926 4.809230 4.090329 17 S 2.508103 2.508137 3.743916 4.633939 4.633894 18 O 3.768933 3.768955 5.038721 6.026072 6.026036 19 O 2.987829 2.987902 3.867364 4.531172 4.531073 6 7 8 9 10 6 C 0.000000 7 C 2.564956 0.000000 8 C 3.732306 2.597342 0.000000 9 H 3.918209 4.589182 2.838642 0.000000 10 H 3.417828 5.338097 4.695687 2.487596 0.000000 11 H 2.158212 4.695682 5.338070 4.314120 2.481646 12 H 1.087980 2.838604 4.589153 5.006148 4.314118 13 H 3.212617 1.104866 2.966030 5.104731 5.994497 14 H 4.310135 2.966055 1.104865 3.384545 5.356782 15 H 4.534857 3.623055 1.103157 2.627943 4.802367 16 H 2.754558 1.103157 3.623064 5.464525 5.868764 17 S 3.743826 1.795247 1.795259 4.282350 5.615285 18 O 5.038652 2.690316 2.690329 5.452805 7.005881 19 O 3.867172 2.655548 2.655582 4.390363 5.392419 11 12 13 14 15 11 H 0.000000 12 H 2.487599 0.000000 13 H 5.356798 3.384616 0.000000 14 H 5.994562 5.104828 2.917090 0.000000 15 H 5.868675 5.464437 4.052375 1.745300 0.000000 16 H 4.802374 2.627849 1.745299 4.052394 4.585306 17 S 5.615209 4.282204 2.448730 2.448731 2.465812 18 O 7.005818 5.452685 2.885139 2.885126 3.194857 19 O 5.392256 4.390058 3.602473 3.602492 2.939490 16 17 18 19 16 H 0.000000 17 S 2.465804 0.000000 18 O 3.194827 1.441512 0.000000 19 O 2.939458 1.445729 2.476829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060365 0.7473243 0.6717922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8848479628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000399 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856258108976E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109223 -0.000031820 0.002378664 2 6 -0.000109772 0.000028166 0.002379061 3 6 0.000561842 -0.000046109 0.000264393 4 6 0.001735404 0.000000311 -0.002692050 5 6 0.001736823 0.000002160 -0.002693640 6 6 0.000564214 0.000045360 0.000262023 7 6 0.000141149 -0.000751849 0.002654398 8 6 0.000141154 0.000748284 0.002654437 9 1 0.000041006 -0.000004066 0.000038564 10 1 0.000206670 -0.000008381 -0.000434839 11 1 0.000206881 0.000008818 -0.000435114 12 1 0.000041401 0.000003991 0.000038205 13 1 0.000103161 -0.000292867 0.000275169 14 1 0.000103226 0.000292516 0.000275368 15 1 0.000027754 -0.000053818 0.000415526 16 1 0.000027763 0.000053364 0.000415635 17 16 -0.002343596 0.000000415 -0.001231244 18 8 0.000002605 0.000003148 -0.004328049 19 8 -0.003078461 0.000002375 -0.000236507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328049 RMS 0.001216474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005229894 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83614 # 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 0.684491 -0.713014 -0.484663 2 6 0 0.684585 0.713338 -0.484140 3 6 0 1.824685 1.414983 -0.111233 4 6 0 2.949401 0.697269 0.325841 5 6 0 2.949279 -0.697849 0.325409 6 6 0 1.824459 -1.415090 -0.112168 7 6 0 -0.681788 -1.300986 -0.643354 8 6 0 -0.681636 1.301597 -0.642283 9 1 0 1.832912 2.502946 -0.110527 10 1 0 3.823897 1.240356 0.682924 11 1 0 3.823668 -1.241312 0.682180 12 1 0 1.832506 -2.503055 -0.112179 13 1 0 -0.960701 -1.470927 -1.698784 14 1 0 -0.960573 1.472468 -1.697556 15 1 0 -0.786384 2.291469 -0.166078 16 1 0 -0.786678 -2.291250 -0.167996 17 16 0 -1.638292 0.000033 0.138523 18 8 0 -3.010445 0.000294 -0.303508 19 8 0 -1.374821 -0.000590 1.560065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442921 1.389674 0.000000 4 C 2.788481 2.405351 1.403970 0.000000 5 C 2.405350 2.788486 2.432987 1.395119 0.000000 6 C 1.389672 2.442925 2.830073 2.432983 1.403968 7 C 1.495865 2.439227 3.733905 4.256512 3.806169 8 C 2.439222 1.495867 2.564472 3.806166 4.256496 9 H 3.435294 2.158921 1.087995 2.167356 3.417807 10 H 3.877471 3.390437 2.158246 1.089585 2.156250 11 H 3.390436 3.877474 3.417798 2.156251 1.089585 12 H 2.158919 3.435297 3.918046 3.417805 2.167356 13 H 2.180638 2.992213 4.313603 4.908062 4.470229 14 H 2.992270 2.180643 3.205837 4.470231 4.908117 15 H 3.360341 2.180691 2.754800 4.091399 4.809653 16 H 2.180699 3.360374 4.534159 4.809720 4.091424 17 S 2.508410 2.508440 3.749223 4.644152 4.644112 18 O 3.767517 3.767534 5.041508 6.033375 6.033345 19 O 2.988181 2.988247 3.877360 4.550737 4.550647 6 7 8 9 10 6 C 0.000000 7 C 2.564459 0.000000 8 C 3.733888 2.602583 0.000000 9 H 3.918045 4.591026 2.837069 0.000000 10 H 3.417794 5.340283 4.696781 2.487512 0.000000 11 H 2.158246 4.696779 5.340258 4.314043 2.481668 12 H 1.087995 2.837039 4.591002 5.006002 4.314041 13 H 3.205867 1.104810 2.980094 5.110626 5.992993 14 H 4.313682 2.980119 1.104809 3.374034 5.348992 15 H 4.534092 3.625530 1.103445 2.628407 4.804200 16 H 2.754779 1.103445 3.625539 5.463504 5.869728 17 S 3.749142 1.794124 1.794134 4.286707 5.627635 18 O 5.041450 2.689139 2.689147 5.455147 7.015628 19 O 3.877185 2.650732 2.650760 4.398650 5.416270 11 12 13 14 15 11 H 0.000000 12 H 2.487515 0.000000 13 H 5.349010 3.374109 0.000000 14 H 5.993056 5.110724 2.943395 0.000000 15 H 5.869640 5.463420 4.066350 1.745431 0.000000 16 H 4.804213 2.628327 1.745430 4.066370 4.582720 17 S 5.627567 4.286577 2.449194 2.449194 2.463576 18 O 7.015574 5.455047 2.883182 2.883165 3.196063 19 O 5.416121 4.398372 3.599094 3.599110 2.929055 16 17 18 19 16 H 0.000000 17 S 2.463571 0.000000 18 O 3.196041 1.441595 0.000000 19 O 2.929032 1.445752 2.479551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123785 0.7457733 0.6696541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8169120712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862603947782E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007090 -0.000022809 0.002169790 2 6 0.000006654 0.000019747 0.002170105 3 6 0.000625100 -0.000051405 0.000205231 4 6 0.001699158 0.000003310 -0.002577466 5 6 0.001700361 -0.000001121 -0.002579022 6 6 0.000627027 0.000050807 0.000203012 7 6 0.000193577 -0.000567176 0.002417292 8 6 0.000193589 0.000564063 0.002416912 9 1 0.000046447 -0.000004570 0.000034028 10 1 0.000196195 -0.000007905 -0.000413103 11 1 0.000196372 0.000008292 -0.000413375 12 1 0.000046766 0.000004507 0.000033693 13 1 0.000095426 -0.000235624 0.000243226 14 1 0.000095489 0.000235274 0.000243330 15 1 0.000026643 -0.000046770 0.000359047 16 1 0.000026663 0.000046415 0.000359211 17 16 -0.002265222 0.000000468 -0.000829722 18 8 0.000055544 0.000002606 -0.004078816 19 8 -0.003572880 0.000001889 0.000036625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078816 RMS 0.001169243 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004588174 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08029 # 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 0.684619 -0.713037 -0.475646 2 6 0 0.684711 0.713349 -0.475122 3 6 0 1.827426 1.414871 -0.110504 4 6 0 2.956719 0.697217 0.314912 5 6 0 2.956602 -0.697789 0.314473 6 6 0 1.827207 -1.414980 -0.111448 7 6 0 -0.680825 -1.303089 -0.633217 8 6 0 -0.680673 1.303687 -0.632148 9 1 0 1.835376 2.502850 -0.108948 10 1 0 3.834935 1.240391 0.662588 11 1 0 3.834717 -1.241330 0.661831 12 1 0 1.834985 -2.502962 -0.110616 13 1 0 -0.956219 -1.482182 -1.688056 14 1 0 -0.956088 1.483706 -1.686823 15 1 0 -0.785030 2.290105 -0.148193 16 1 0 -0.785322 -2.289903 -0.150103 17 16 0 -1.641877 0.000034 0.137435 18 8 0 -3.010258 0.000302 -0.316483 19 8 0 -1.387020 -0.000585 1.560549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442811 1.389560 0.000000 4 C 2.788591 2.405501 1.404033 0.000000 5 C 2.405500 2.788594 2.432894 1.395006 0.000000 6 C 1.389559 2.442814 2.829851 2.432891 1.404032 7 C 1.495803 2.440431 3.735218 4.258157 3.807280 8 C 2.440428 1.495804 2.564183 3.807276 4.258141 9 H 3.435206 2.158803 1.088010 2.167343 3.417678 10 H 3.877622 3.390586 2.158288 1.089578 2.156199 11 H 3.390585 3.877624 3.417765 2.156200 1.089578 12 H 2.158801 3.435207 3.917840 3.417676 2.167343 13 H 2.180337 2.997368 4.316278 4.906398 4.464925 14 H 2.997423 2.180342 3.199604 4.464926 4.906450 15 H 3.359457 2.180179 2.755427 4.092975 4.810548 16 H 2.180186 3.359487 4.533582 4.810613 4.093001 17 S 2.509366 2.509393 3.754903 4.654530 4.654493 18 O 3.766471 3.766484 5.044464 6.040626 6.040601 19 O 2.990881 2.990942 3.889550 4.572375 4.572292 6 7 8 9 10 6 C 0.000000 7 C 2.564174 0.000000 8 C 3.735203 2.606776 0.000000 9 H 3.917840 4.592526 2.835883 0.000000 10 H 3.417763 5.342330 4.697985 2.487430 0.000000 11 H 2.158288 4.697987 5.342306 4.313971 2.481721 12 H 1.088010 2.835861 4.592506 5.005812 4.313970 13 H 3.199635 1.104808 2.991978 5.115375 5.991084 14 H 4.316355 2.992003 1.104807 3.364612 5.341614 15 H 4.533518 3.627278 1.103686 2.629321 4.806594 16 H 2.755412 1.103685 3.627286 5.462622 5.871135 17 S 3.754830 1.793224 1.793232 4.291396 5.640013 18 O 5.044416 2.688012 2.688015 5.457654 7.025174 19 O 3.889390 2.647233 2.647258 4.408883 5.441983 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341632 3.364688 0.000000 14 H 5.991144 5.115471 2.965888 0.000000 15 H 5.871050 5.462543 4.078066 1.745543 0.000000 16 H 4.806610 2.629252 1.745542 4.078087 4.580008 17 S 5.639951 4.291280 2.449389 2.449389 2.461746 18 O 7.025128 5.457572 2.880633 2.880614 3.197368 19 O 5.441846 4.408629 3.596409 3.596422 2.920523 16 17 18 19 16 H 0.000000 17 S 2.461742 0.000000 18 O 3.197352 1.441703 0.000000 19 O 2.920505 1.445755 2.481562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182332 0.7439862 0.6674548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7324424069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868667315790E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088016 -0.000015831 0.002004567 2 6 0.000087666 0.000013227 0.002004838 3 6 0.000664737 -0.000053015 0.000146249 4 6 0.001645799 0.000005464 -0.002471418 5 6 0.001646825 -0.000003501 -0.002472896 6 6 0.000666328 0.000052537 0.000144178 7 6 0.000229205 -0.000438221 0.002245789 8 6 0.000229205 0.000435445 0.002245170 9 1 0.000050505 -0.000004710 0.000027516 10 1 0.000185771 -0.000007387 -0.000392787 11 1 0.000185918 0.000007735 -0.000393047 12 1 0.000050763 0.000004658 0.000027202 13 1 0.000088689 -0.000195472 0.000220337 14 1 0.000088748 0.000195130 0.000220382 15 1 0.000026300 -0.000041600 0.000319054 16 1 0.000026330 0.000041311 0.000319246 17 16 -0.002175459 0.000000461 -0.000534075 18 8 0.000116585 0.000002204 -0.003880872 19 8 -0.003901931 0.000001564 0.000220569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901931 RMS 0.001134396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004120449 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32451 # 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 0.685052 -0.713037 -0.466959 2 6 0 0.685143 0.713338 -0.466434 3 6 0 1.830408 1.414748 -0.110000 4 6 0 2.964047 0.697175 0.304029 5 6 0 2.963934 -0.697738 0.303584 6 6 0 1.830196 -1.414860 -0.110953 7 6 0 -0.679698 -1.304805 -0.623371 8 6 0 -0.679547 1.305391 -0.622305 9 1 0 1.838116 2.502742 -0.107672 10 1 0 3.845790 1.240435 0.642501 11 1 0 3.845580 -1.241358 0.641730 12 1 0 1.837738 -2.502856 -0.109356 13 1 0 -0.951836 -1.492036 -1.677682 14 1 0 -0.951702 1.493543 -1.676447 15 1 0 -0.783620 2.288698 -0.131539 16 1 0 -0.783911 -2.288512 -0.133439 17 16 0 -1.645438 0.000035 0.136725 18 8 0 -3.009860 0.000309 -0.329347 19 8 0 -1.400560 -0.000580 1.561575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442689 1.389479 0.000000 4 C 2.788717 2.405676 1.404090 0.000000 5 C 2.405676 2.788719 2.432803 1.394914 0.000000 6 C 1.389479 2.442691 2.829608 2.432801 1.404089 7 C 1.495726 2.441377 3.736328 4.259680 3.808390 8 C 2.441375 1.495727 2.564037 3.808385 4.259665 9 H 3.435095 2.158708 1.088024 2.167323 3.417553 10 H 3.877786 3.390761 2.158335 1.089571 2.156165 11 H 3.390760 3.877787 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917611 3.417552 2.167323 13 H 2.179929 3.001749 4.318321 4.904484 4.459773 14 H 3.001803 2.179934 3.193760 4.459773 4.904533 15 H 3.358559 2.179720 2.756337 4.094835 4.811684 16 H 2.179727 3.358588 4.533139 4.811746 4.094862 17 S 2.510794 2.510819 3.760823 4.664906 4.664873 18 O 3.765657 3.765667 5.047469 6.047673 6.047651 19 O 2.995384 2.995439 3.903392 4.595441 4.595365 6 7 8 9 10 6 C 0.000000 7 C 2.564031 0.000000 8 C 3.736315 2.610196 0.000000 9 H 3.917611 4.593772 2.834982 0.000000 10 H 3.417733 5.344223 4.699216 2.487355 0.000000 11 H 2.158335 4.699218 5.344201 4.313908 2.481793 12 H 1.088024 2.834964 4.593755 5.005598 4.313907 13 H 3.193790 1.104847 3.002259 5.119278 5.988895 14 H 4.318395 3.002283 1.104846 3.355983 5.334558 15 H 4.533078 3.628493 1.103891 2.630567 4.809307 16 H 2.756325 1.103890 3.628501 5.461850 5.872792 17 S 3.760758 1.792486 1.792492 4.296326 5.652256 18 O 5.047429 2.686899 2.686899 5.460236 7.034369 19 O 3.903245 2.644737 2.644759 4.420636 5.468913 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334577 3.356058 0.000000 14 H 5.988952 5.119370 2.985579 0.000000 15 H 5.872711 5.461776 4.088129 1.745641 0.000000 16 H 4.809325 2.630507 1.745640 4.088150 4.577211 17 S 5.652201 4.296223 2.449373 2.449373 2.460219 18 O 7.034329 5.460168 2.877596 2.877576 3.198750 19 O 5.468787 4.420404 3.594243 3.594254 2.913425 16 17 18 19 16 H 0.000000 17 S 2.460216 0.000000 18 O 3.198739 1.441829 0.000000 19 O 2.913411 1.445740 2.483030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236519 0.7420469 0.6652346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366688205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874512797772E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143204 -0.000010518 0.001870560 2 6 0.000142912 0.000008256 0.001870801 3 6 0.000686061 -0.000052987 0.000092130 4 6 0.001582873 0.000007041 -0.002373777 5 6 0.001583753 -0.000005250 -0.002375163 6 6 0.000687389 0.000052604 0.000090203 7 6 0.000252219 -0.000349915 0.002121702 8 6 0.000252203 0.000347395 0.002120968 9 1 0.000053197 -0.000004676 0.000020624 10 1 0.000175600 -0.000006878 -0.000374099 11 1 0.000175724 0.000007195 -0.000374342 12 1 0.000053409 0.000004633 0.000020333 13 1 0.000082757 -0.000167835 0.000204471 14 1 0.000082811 0.000167507 0.000204482 15 1 0.000026469 -0.000038191 0.000291059 16 1 0.000026503 0.000037945 0.000291261 17 16 -0.002082887 0.000000426 -0.000318448 18 8 0.000179979 0.000001903 -0.003720924 19 8 -0.004104175 0.000001347 0.000338159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104175 RMS 0.001105154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003817374 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56877 # 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 0.685709 -0.713019 -0.458556 2 6 0 0.685799 0.713311 -0.458030 3 6 0 1.833557 1.414619 -0.109712 4 6 0 2.971306 0.697142 0.293228 5 6 0 2.971197 -0.697697 0.292777 6 6 0 1.833351 -1.414732 -0.110674 7 6 0 -0.678453 -1.306248 -0.613709 8 6 0 -0.678301 1.306823 -0.612646 9 1 0 1.841064 2.502626 -0.106725 10 1 0 3.856388 1.240483 0.622713 11 1 0 3.856185 -1.241391 0.621930 12 1 0 1.840697 -2.502742 -0.108425 13 1 0 -0.947574 -1.500920 -1.667518 14 1 0 -0.947437 1.502411 -1.666282 15 1 0 -0.782143 2.287254 -0.115710 16 1 0 -0.782432 -2.287082 -0.117598 17 16 0 -1.648952 0.000036 0.136306 18 8 0 -3.009235 0.000315 -0.342125 19 8 0 -1.415070 -0.000575 1.562974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442559 1.389427 0.000000 4 C 2.788851 2.405866 1.404139 0.000000 5 C 2.405866 2.788852 2.432715 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432713 1.404139 7 C 1.495637 2.442138 3.737288 4.261085 3.809461 8 C 2.442137 1.495638 2.563980 3.809456 4.261071 9 H 3.434968 2.158634 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877954 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917368 3.417434 2.167298 13 H 2.179447 3.005593 4.319933 4.902410 4.454738 14 H 3.005644 2.179452 3.188188 4.454737 4.902456 15 H 3.357644 2.179296 2.757429 4.096836 4.812936 16 H 2.179303 3.357671 4.532775 4.812995 4.096862 17 S 2.512559 2.512580 3.766888 4.675186 4.675157 18 O 3.764971 3.764979 5.050436 6.054429 6.054410 19 O 3.001238 3.001290 3.918447 4.619454 4.619385 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.737277 2.613072 0.000000 9 H 3.917367 4.594836 2.834273 0.000000 10 H 3.417705 5.345967 4.700417 2.487290 0.000000 11 H 2.158383 4.700421 5.345947 4.313851 2.481874 12 H 1.088037 2.834259 4.594821 5.005368 4.313851 13 H 3.188218 1.104915 3.011426 5.122593 5.986527 14 H 4.320002 3.011449 1.104915 3.347893 5.327742 15 H 4.532718 3.629326 1.104071 2.632049 4.812169 16 H 2.757419 1.104070 3.629334 5.461149 5.874557 17 S 3.766829 1.791862 1.791867 4.301423 5.664280 18 O 5.050402 2.685779 2.685777 5.462817 7.043132 19 O 3.918313 2.642978 2.642998 4.433545 5.496597 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327761 3.347966 0.000000 14 H 5.986581 5.122681 3.003331 0.000000 15 H 5.874482 5.461081 4.097040 1.745730 0.000000 16 H 4.812187 2.631995 1.745730 4.097060 4.574336 17 S 5.664231 4.301330 2.449200 2.449199 2.458910 18 O 7.043098 5.462760 2.874164 2.874142 3.200202 19 O 5.496483 4.433331 3.592445 3.592456 2.907359 16 17 18 19 16 H 0.000000 17 S 2.458908 0.000000 18 O 3.200194 1.441965 0.000000 19 O 2.907346 1.445712 2.484102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286950 0.7400171 0.6630190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5335490079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880175329150E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180068 -0.000006523 0.001759027 2 6 0.000179820 0.000004521 0.001759249 3 6 0.000693664 -0.000052315 0.000044842 4 6 0.001515222 0.000008204 -0.002283904 5 6 0.001515979 -0.000006549 -0.002285190 6 6 0.000694785 0.000052008 0.000043052 7 6 0.000266116 -0.000290138 0.002030470 8 6 0.000266090 0.000287817 0.002029699 9 1 0.000054704 -0.000004570 0.000014176 10 1 0.000165762 -0.000006415 -0.000357038 11 1 0.000165867 0.000006707 -0.000357265 12 1 0.000054882 0.000004536 0.000013905 13 1 0.000077470 -0.000149037 0.000193626 14 1 0.000077520 0.000148725 0.000193620 15 1 0.000026907 -0.000036126 0.000271491 16 1 0.000026945 0.000035908 0.000271694 17 16 -0.001991123 0.000000380 -0.000162071 18 8 0.000242707 0.000001670 -0.003587350 19 8 -0.004213386 0.000001197 0.000407968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213386 RMS 0.001078077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632855 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81306 # 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 0.686529 -0.712988 -0.450393 2 6 0 0.686618 0.713271 -0.449866 3 6 0 1.836816 1.414486 -0.109622 4 6 0 2.978452 0.697116 0.282515 5 6 0 2.978346 -0.697663 0.282058 6 6 0 1.836615 -1.414601 -0.110593 7 6 0 -0.677122 -1.307506 -0.604143 8 6 0 -0.676970 1.308071 -0.603085 9 1 0 1.844164 2.502505 -0.106094 10 1 0 3.866695 1.240535 0.603226 11 1 0 3.866500 -1.241428 0.602430 12 1 0 1.843806 -2.502622 -0.107809 13 1 0 -0.943441 -1.509170 -1.657443 14 1 0 -0.943301 1.510643 -1.656207 15 1 0 -0.780592 2.285767 -0.100387 16 1 0 -0.780879 -2.285608 -0.102264 17 16 0 -1.652407 0.000036 0.136108 18 8 0 -3.008374 0.000321 -0.354842 19 8 0 -1.430279 -0.000571 1.564615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442423 1.389397 0.000000 4 C 2.788988 2.406064 1.404181 0.000000 5 C 2.406063 2.788989 2.432628 1.394779 0.000000 6 C 1.389397 2.442424 2.829087 2.432626 1.404180 7 C 1.495538 2.442770 3.738138 4.262381 3.810473 8 C 2.442770 1.495539 2.563972 3.810467 4.262368 9 H 3.434829 2.158576 1.088049 2.167269 3.417324 10 H 3.878121 3.391150 2.158430 1.089558 2.156136 11 H 3.391150 3.878121 3.417677 2.156137 1.089558 12 H 2.158575 3.434830 3.917115 3.417323 2.167269 13 H 2.178917 3.009083 4.321267 4.900243 4.449789 14 H 3.009131 2.178922 3.182801 4.449788 4.900286 15 H 3.356706 2.178895 2.758630 4.098882 4.814221 16 H 2.178902 3.356731 4.532447 4.814276 4.098907 17 S 2.514559 2.514579 3.773027 4.685318 4.685291 18 O 3.764339 3.764346 5.053303 6.060844 6.060828 19 O 3.008101 3.008148 3.934382 4.644077 4.644013 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.738128 2.615577 0.000000 9 H 3.917115 4.595771 2.833688 0.000000 10 H 3.417675 5.347572 4.701557 2.487235 0.000000 11 H 2.158430 4.701562 5.347553 4.313801 2.481963 12 H 1.088049 2.833677 4.595758 5.005127 4.313801 13 H 3.182830 1.105005 3.019855 5.125520 5.984055 14 H 4.321332 3.019877 1.105004 3.340150 5.321096 15 H 4.532394 3.629888 1.104234 2.633695 4.815066 16 H 2.758622 1.104233 3.629895 5.460483 5.876337 17 S 3.772974 1.791318 1.791323 4.306625 5.676048 18 O 5.053275 2.684642 2.684638 5.465339 7.051426 19 O 3.934259 2.641748 2.641768 4.447317 5.524721 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321113 3.340219 0.000000 14 H 5.984106 5.125603 3.019814 0.000000 15 H 5.876267 5.460420 4.105178 1.745814 0.000000 16 H 4.815084 2.633647 1.745813 4.105197 4.571375 17 S 5.676004 4.306542 2.448910 2.448909 2.457754 18 O 7.051397 5.465291 2.870415 2.870393 3.201723 19 O 5.524616 4.447121 3.590897 3.590906 2.902011 16 17 18 19 16 H 0.000000 17 S 2.457753 0.000000 18 O 3.201718 1.442109 0.000000 19 O 2.901999 1.445674 2.484894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334188 0.7379400 0.6608241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4259365545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885673678998E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204069 -0.000003549 0.001663953 2 6 0.000203852 0.000001748 0.001664163 3 6 0.000691264 -0.000051426 0.000004807 4 6 0.001445821 0.000009113 -0.002200897 5 6 0.001446478 -0.000007563 -0.002202085 6 6 0.000692220 0.000051180 0.000003149 7 6 0.000273520 -0.000249944 0.001961279 8 6 0.000273491 0.000247779 0.001960519 9 1 0.000055255 -0.000004452 0.000008506 10 1 0.000156309 -0.000006010 -0.000341502 11 1 0.000156398 0.000006282 -0.000341711 12 1 0.000055404 0.000004425 0.000008254 13 1 0.000072701 -0.000136293 0.000186201 14 1 0.000072748 0.000135996 0.000186187 15 1 0.000027459 -0.000035016 0.000257669 16 1 0.000027498 0.000034818 0.000257865 17 16 -0.001901686 0.000000330 -0.000049096 18 8 0.000303270 0.000001492 -0.003471266 19 8 -0.004256072 0.000001091 0.000444004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256072 RMS 0.001051629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530753 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05736 # 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 0.687468 -0.712945 -0.442430 2 6 0 0.687556 0.713219 -0.441902 3 6 0 1.840144 1.414351 -0.109707 4 6 0 2.985459 0.697096 0.271886 5 6 0 2.985356 -0.697636 0.271423 6 6 0 1.839947 -1.414466 -0.110686 7 6 0 -0.675728 -1.308642 -0.594609 8 6 0 -0.675577 1.309196 -0.593554 9 1 0 1.847367 2.502380 -0.105750 10 1 0 3.876703 1.240588 0.584016 11 1 0 3.876513 -1.241467 0.583208 12 1 0 1.847018 -2.502499 -0.107479 13 1 0 -0.939436 -1.517030 -1.647367 14 1 0 -0.939293 1.518487 -1.646130 15 1 0 -0.778963 2.284230 -0.085337 16 1 0 -0.779248 -2.284083 -0.087203 17 16 0 -1.655796 0.000037 0.136077 18 8 0 -3.007276 0.000326 -0.367522 19 8 0 -1.445990 -0.000567 1.566402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442284 1.389387 0.000000 4 C 2.789126 2.406265 1.404214 0.000000 5 C 2.406265 2.789127 2.432542 1.394732 0.000000 6 C 1.389386 2.442285 2.828817 2.432540 1.404213 7 C 1.495432 2.443315 3.738908 4.263577 3.811414 8 C 2.443314 1.495433 2.563984 3.811409 4.263566 9 H 3.434681 2.158530 1.088061 2.167236 3.417218 10 H 3.878286 3.391354 2.158476 1.089552 2.156136 11 H 3.391354 3.878285 3.417645 2.156137 1.089552 12 H 2.158530 3.434681 3.916856 3.417217 2.167236 13 H 2.178358 3.012352 4.322436 4.898029 4.444903 14 H 3.012397 2.178362 3.177532 4.444902 4.898069 15 H 3.355741 2.178507 2.759892 4.100912 4.815486 16 H 2.178513 3.355764 4.532122 4.815537 4.100936 17 S 2.516725 2.516742 3.779192 4.695273 4.695249 18 O 3.763708 3.763713 5.056027 6.066894 6.066881 19 O 3.015714 3.015758 3.950951 4.669074 4.669016 6 7 8 9 10 6 C 0.000000 7 C 2.563982 0.000000 8 C 3.738898 2.617838 0.000000 9 H 3.916856 4.596616 2.833176 0.000000 10 H 3.417645 5.349052 4.702620 2.487187 0.000000 11 H 2.158476 4.702624 5.349035 4.313756 2.482055 12 H 1.088061 2.833167 4.596605 5.004879 4.313755 13 H 3.177559 1.105109 3.027820 5.128207 5.981532 14 H 4.322497 3.027841 1.105109 3.332610 5.314565 15 H 4.532073 3.630254 1.104384 2.635454 4.817930 16 H 2.759886 1.104384 3.630261 5.459824 5.878071 17 S 3.779145 1.790831 1.790835 4.311885 5.687545 18 O 5.056004 2.683483 2.683478 5.467756 7.059238 19 O 3.950838 2.640896 2.640914 4.461730 5.553072 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314581 3.332676 0.000000 14 H 5.981579 5.128285 3.035517 0.000000 15 H 5.878006 5.459766 4.112817 1.745893 0.000000 16 H 4.817947 2.635411 1.745893 4.112835 4.568314 17 S 5.687505 4.311811 2.448538 2.448537 2.456705 18 O 7.059213 5.467716 2.866414 2.866392 3.203314 19 O 5.552976 4.461551 3.589508 3.589517 2.897148 16 17 18 19 16 H 0.000000 17 S 2.456704 0.000000 18 O 3.203312 1.442258 0.000000 19 O 2.897136 1.445630 2.485493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378703 0.7358452 0.6586595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3158444665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891018276690E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219060 -0.000001362 0.001581178 2 6 0.000218871 -0.000000281 0.001581375 3 6 0.000681688 -0.000050484 -0.000028382 4 6 0.001376537 0.000009828 -0.002123821 5 6 0.001377110 -0.000008362 -0.002124918 6 6 0.000682510 0.000050286 -0.000029913 7 6 0.000276383 -0.000222907 0.001906447 8 6 0.000276351 0.000220870 0.001905725 9 1 0.000055062 -0.000004337 0.000003714 10 1 0.000147260 -0.000005669 -0.000327312 11 1 0.000147336 0.000005924 -0.000327504 12 1 0.000055190 0.000004315 0.000003481 13 1 0.000068380 -0.000127616 0.000181029 14 1 0.000068425 0.000127336 0.000181014 15 1 0.000028004 -0.000034555 0.000247664 16 1 0.000028042 0.000034370 0.000247848 17 16 -0.001815097 0.000000288 0.000032333 18 8 0.000360787 0.000001347 -0.003366434 19 8 -0.004251899 0.000001010 0.000456477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251899 RMS 0.001025232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30166 # 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 0.688494 -0.712893 -0.434634 2 6 0 0.688581 0.713160 -0.434105 3 6 0 1.843508 1.414213 -0.109945 4 6 0 2.992317 0.697081 0.261331 5 6 0 2.992216 -0.697614 0.260863 6 6 0 1.843315 -1.414329 -0.110931 7 6 0 -0.674290 -1.309700 -0.585060 8 6 0 -0.674138 1.310244 -0.584008 9 1 0 1.850637 2.502253 -0.105658 10 1 0 3.886413 1.240641 0.565050 11 1 0 3.886229 -1.241507 0.564232 12 1 0 1.850295 -2.502373 -0.107400 13 1 0 -0.935554 -1.524673 -1.637223 14 1 0 -0.935409 1.526114 -1.635986 15 1 0 -0.777259 2.282636 -0.070394 16 1 0 -0.777542 -2.282501 -0.072249 17 16 0 -1.659119 0.000037 0.136174 18 8 0 -3.005938 0.000331 -0.380182 19 8 0 -1.462066 -0.000564 1.568264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426053 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432456 1.394695 0.000000 6 C 1.389392 2.442143 2.828542 2.432455 1.404238 7 C 1.495321 2.443801 3.739617 4.264686 3.812283 8 C 2.443801 1.495321 2.563999 3.812278 4.264676 9 H 3.434525 2.158496 1.088072 2.167201 3.417117 10 H 3.878448 3.391560 2.158520 1.089547 2.156143 11 H 3.391560 3.878447 3.417612 2.156143 1.089547 12 H 2.158495 3.434526 3.916592 3.417116 2.167201 13 H 2.177783 3.015494 4.323519 4.895801 4.440061 14 H 3.015536 2.177787 3.172334 4.440060 4.895839 15 H 3.354743 2.178125 2.761185 4.102893 4.816697 16 H 2.178131 3.354764 4.531779 4.816744 4.102915 17 S 2.519003 2.519019 3.785348 4.705039 4.705017 18 O 3.763042 3.763045 5.058579 6.072567 6.072555 19 O 3.023892 3.023932 3.967972 4.694285 4.694232 6 7 8 9 10 6 C 0.000000 7 C 2.563997 0.000000 8 C 3.739609 2.619944 0.000000 9 H 3.916592 4.597397 2.832701 0.000000 10 H 3.417611 5.350421 4.703596 2.487147 0.000000 11 H 2.158520 4.703600 5.350406 4.313714 2.482149 12 H 1.088072 2.832694 4.597387 5.004626 4.313714 13 H 3.172359 1.105224 3.035515 5.130758 5.978992 14 H 4.323576 3.035534 1.105223 3.325176 5.308109 15 H 4.531733 3.630477 1.104527 2.637292 4.820724 16 H 2.761180 1.104527 3.630483 5.459149 5.879725 17 S 3.785306 1.790385 1.790389 4.317169 5.698768 18 O 5.058559 2.682302 2.682296 5.470036 7.066566 19 O 3.967868 2.640310 2.640327 4.476618 5.581511 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308124 3.325238 0.000000 14 H 5.979036 5.130831 3.050787 0.000000 15 H 5.879665 5.459095 4.120147 1.745971 0.000000 16 H 4.820740 2.637254 1.745971 4.120163 4.565138 17 S 5.698732 4.317102 2.448106 2.448105 2.455729 18 O 7.066545 5.470003 2.862215 2.862193 3.204980 19 O 5.581423 4.476454 3.588213 3.588222 2.892605 16 17 18 19 16 H 0.000000 17 S 2.455728 0.000000 18 O 3.204980 1.442410 0.000000 19 O 2.892593 1.445584 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420874 0.7337528 0.6565311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2046787453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896215355891E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227763 0.000000214 0.001507785 2 6 0.000227597 -0.000001730 0.001507973 3 6 0.000667063 -0.000049541 -0.000055472 4 6 0.001308487 0.000010389 -0.002051784 5 6 0.001308987 -0.000008992 -0.002052794 6 6 0.000667773 0.000049382 -0.000056884 7 6 0.000276079 -0.000204574 0.001860689 8 6 0.000276046 0.000202646 0.001860021 9 1 0.000054315 -0.000004230 -0.000000236 10 1 0.000138623 -0.000005385 -0.000314286 11 1 0.000138689 0.000005626 -0.000314461 12 1 0.000054425 0.000004213 -0.000000451 13 1 0.000064452 -0.000121610 0.000177303 14 1 0.000064494 0.000121344 0.000177291 15 1 0.000028476 -0.000034530 0.000240119 16 1 0.000028513 0.000034354 0.000240293 17 16 -0.001731559 0.000000249 0.000090862 18 8 0.000414812 0.000001230 -0.003268643 19 8 -0.004215036 0.000000945 0.000452673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215036 RMS 0.000998738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54597 # 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 0.689582 -0.712834 -0.426978 2 6 0 0.689669 0.713094 -0.426448 3 6 0 1.846886 1.414073 -0.110314 4 6 0 2.999018 0.697071 0.250840 5 6 0 2.998920 -0.697596 0.250366 6 6 0 1.846697 -1.414190 -0.111307 7 6 0 -0.672818 -1.310710 -0.575464 8 6 0 -0.672667 1.311244 -0.574416 9 1 0 1.853943 2.502123 -0.105783 10 1 0 3.895833 1.240695 0.546297 11 1 0 3.895654 -1.241548 0.545468 12 1 0 1.853608 -2.502245 -0.107539 13 1 0 -0.931789 -1.532218 -1.626966 14 1 0 -0.931640 1.533643 -1.625729 15 1 0 -0.775483 2.280978 -0.055446 16 1 0 -0.775763 -2.280855 -0.057290 17 16 0 -1.662373 0.000038 0.136369 18 8 0 -3.004364 0.000335 -0.392832 19 8 0 -1.478407 -0.000560 1.570151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 C 1.495204 2.444249 3.740282 4.265717 3.813078 8 C 2.444249 1.495205 2.564003 3.813073 4.265707 9 H 3.434364 2.158469 1.088083 2.167162 3.417019 10 H 3.878607 3.391768 2.158561 1.089541 2.156155 11 H 3.391768 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434364 3.916324 3.417019 2.167162 13 H 2.177201 3.018574 4.324569 4.893580 4.435250 14 H 3.018613 2.177204 3.167173 4.435249 4.893615 15 H 3.353709 2.177745 2.762490 4.104806 4.817836 16 H 2.177750 3.353729 4.531401 4.817880 4.104826 17 S 2.521357 2.521371 3.791470 4.714608 4.714589 18 O 3.762315 3.762317 5.060938 6.077857 6.077847 19 O 3.032497 3.032534 3.985313 4.719598 4.719550 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740275 2.621954 0.000000 9 H 3.916324 4.598132 2.832238 0.000000 10 H 3.417575 5.351690 4.704484 2.487111 0.000000 11 H 2.158561 4.704488 5.351677 4.313674 2.482244 12 H 1.088083 2.832232 4.598123 5.004368 4.313674 13 H 3.167197 1.105345 3.043071 5.133245 5.976458 14 H 4.324622 3.043089 1.105345 3.317780 5.301699 15 H 4.531359 3.630590 1.104665 2.639189 4.823430 16 H 2.762485 1.104665 3.630596 5.458443 5.881280 17 S 3.791432 1.789968 1.789971 4.322448 5.709723 18 O 5.060921 2.681100 2.681094 5.472156 7.073413 19 O 3.985219 2.639911 2.639927 4.491853 5.609943 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301713 3.317838 0.000000 14 H 5.976500 5.133313 3.065861 0.000000 15 H 5.881225 5.458393 4.127296 1.746048 0.000000 16 H 4.823445 2.639154 1.746048 4.127311 4.561834 17 S 5.709691 4.322388 2.447634 2.447633 2.454803 18 O 7.073396 5.472128 2.857861 2.857840 3.206723 19 O 5.609863 4.491703 3.586966 3.586974 2.888267 16 17 18 19 16 H 0.000000 17 S 2.454802 0.000000 18 O 3.206724 1.442564 0.000000 19 O 2.888255 1.445536 2.486332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460995 0.7316766 0.6544425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0934171145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901269053890E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232069 0.000001339 0.001441688 2 6 0.000231921 -0.000002751 0.001441865 3 6 0.000648994 -0.000048608 -0.000077301 4 6 0.001242307 0.000010850 -0.001983999 5 6 0.001242745 -0.000009510 -0.001984925 6 6 0.000649611 0.000048483 -0.000078600 7 6 0.000273571 -0.000191904 0.001820457 8 6 0.000273543 0.000190068 0.001819849 9 1 0.000053162 -0.000004131 -0.000003432 10 1 0.000130395 -0.000005151 -0.000302249 11 1 0.000130451 0.000005380 -0.000302409 12 1 0.000053257 0.000004118 -0.000003630 13 1 0.000060871 -0.000117312 0.000174478 14 1 0.000060911 0.000117060 0.000174470 15 1 0.000028840 -0.000034793 0.000234113 16 1 0.000028875 0.000034623 0.000234274 17 16 -0.001651121 0.000000214 0.000132761 18 8 0.000465135 0.000001135 -0.003175153 19 8 -0.004155538 0.000000890 0.000437745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155538 RMS 0.000972173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79029 # 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 0.690717 -0.712770 -0.419441 2 6 0 0.690803 0.713022 -0.418910 3 6 0 1.850260 1.413932 -0.110796 4 6 0 3.005561 0.697064 0.240401 5 6 0 3.005465 -0.697583 0.239923 6 6 0 1.850074 -1.414050 -0.111796 7 6 0 -0.671322 -1.311692 -0.565802 8 6 0 -0.671171 1.312217 -0.564757 9 1 0 1.857265 2.501993 -0.106094 10 1 0 3.904973 1.240749 0.527724 11 1 0 3.904798 -1.241589 0.526886 12 1 0 1.856936 -2.502115 -0.107861 13 1 0 -0.928131 -1.539743 -1.616568 14 1 0 -0.927979 1.541153 -1.615330 15 1 0 -0.773638 2.279251 -0.040420 16 1 0 -0.773917 -2.279140 -0.042254 17 16 0 -1.665561 0.000038 0.136638 18 8 0 -3.002553 0.000340 -0.405476 19 8 0 -1.494943 -0.000557 1.572022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406876 1.404265 0.000000 5 C 2.406876 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827982 2.432282 1.404265 7 C 1.495085 2.444673 3.740913 4.266677 3.813802 8 C 2.444673 1.495085 2.563989 3.813798 4.266668 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416924 2.167120 13 H 2.176618 3.021636 4.325621 4.891377 4.430459 14 H 3.021672 2.176621 3.162028 4.430459 4.891410 15 H 3.352638 2.177364 2.763796 4.106644 4.818895 16 H 2.177369 3.352656 4.530980 4.818935 4.106662 17 S 2.523760 2.523773 3.797540 4.723980 4.723963 18 O 3.761511 3.761512 5.063089 6.082764 6.082756 19 O 3.041428 3.041462 4.002879 4.744937 4.744893 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740907 2.623909 0.000000 9 H 3.916053 4.598834 2.831771 0.000000 10 H 3.417537 5.352871 4.705286 2.487080 0.000000 11 H 2.158599 4.705290 5.352859 4.313636 2.482339 12 H 1.088093 2.831767 4.598826 5.004108 4.313636 13 H 3.162050 1.105471 3.050575 5.135717 5.973945 14 H 4.325670 3.050591 1.105471 3.310377 5.295314 15 H 4.530942 3.630615 1.104801 2.641132 4.826041 16 H 2.763792 1.104800 3.630621 5.457694 5.882730 17 S 3.797506 1.789572 1.789575 4.327701 5.720416 18 O 5.063076 2.679882 2.679875 5.474096 7.079788 19 O 4.002793 2.639644 2.639659 4.507342 5.638306 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295327 3.310430 0.000000 14 H 5.973984 5.135779 3.080897 0.000000 15 H 5.882679 5.457648 4.134347 1.746125 0.000000 16 H 4.826055 2.641100 1.746125 4.134361 4.558391 17 S 5.720387 4.327647 2.447133 2.447132 2.453912 18 O 7.079773 5.474074 2.853388 2.853368 3.208545 19 O 5.638233 4.507205 3.585733 3.585740 2.884055 16 17 18 19 16 H 0.000000 17 S 2.453912 0.000000 18 O 3.208547 1.442718 0.000000 19 O 2.884044 1.445489 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499299 0.7296254 0.6523957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9827374258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906182453427E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233314 0.000002100 0.001381366 2 6 0.000233181 -0.000003422 0.001381533 3 6 0.000628615 -0.000047688 -0.000094701 4 6 0.001178357 0.000011208 -0.001919780 5 6 0.001178741 -0.000009917 -0.001920627 6 6 0.000629153 0.000047588 -0.000095894 7 6 0.000269542 -0.000182847 0.001783424 8 6 0.000269515 0.000181092 0.001782875 9 1 0.000051723 -0.000004040 -0.000005982 10 1 0.000122562 -0.000004957 -0.000291049 11 1 0.000122611 0.000005175 -0.000291195 12 1 0.000051805 0.000004031 -0.000006164 13 1 0.000057597 -0.000114074 0.000172188 14 1 0.000057634 0.000113835 0.000172185 15 1 0.000029083 -0.000035242 0.000229023 16 1 0.000029115 0.000035078 0.000229172 17 16 -0.001573764 0.000000185 0.000162555 18 8 0.000511687 0.000001055 -0.003084252 19 8 -0.004080474 0.000000840 0.000415324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080474 RMS 0.000945619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556797 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03460 # 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 0.691886 -0.712701 -0.412004 2 6 0 0.691971 0.712946 -0.411472 3 6 0 1.853618 1.413790 -0.111377 4 6 0 3.011947 0.697061 0.230006 5 6 0 3.011852 -0.697572 0.229524 6 6 0 1.853435 -1.413909 -0.112383 7 6 0 -0.669808 -1.312660 -0.556061 8 6 0 -0.669657 1.313175 -0.555019 9 1 0 1.860584 2.501861 -0.106562 10 1 0 3.913842 1.240803 0.509307 11 1 0 3.913671 -1.241630 0.508460 12 1 0 1.860260 -2.501984 -0.108340 13 1 0 -0.924572 -1.547301 -1.606009 14 1 0 -0.924418 1.548696 -1.604771 15 1 0 -0.771731 2.277449 -0.025268 16 1 0 -0.772008 -2.277350 -0.027093 17 16 0 -1.668681 0.000039 0.136965 18 8 0 -3.000509 0.000344 -0.418116 19 8 0 -1.511623 -0.000554 1.573851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827699 2.432195 1.404268 7 C 1.494962 2.445082 3.741517 4.267575 3.814459 8 C 2.445082 1.494963 2.563953 3.814455 4.267567 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878917 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 H 2.176038 3.024706 4.326699 4.889201 4.425682 14 H 3.024740 2.176041 3.156883 4.425681 4.889232 15 H 3.351528 2.176981 2.765100 4.108407 4.819873 16 H 2.176986 3.351545 4.530511 4.819910 4.108424 17 S 2.526191 2.526203 3.803545 4.733157 4.733141 18 O 3.760618 3.760619 5.065023 6.087290 6.087283 19 O 3.050611 3.050642 4.020598 4.770248 4.770208 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741511 2.625835 0.000000 9 H 3.915781 4.599511 2.831291 0.000000 10 H 3.417495 5.353973 4.706006 2.487053 0.000000 11 H 2.158634 4.706010 5.353962 4.313600 2.482433 12 H 1.088104 2.831287 4.599504 5.003845 4.313600 13 H 3.156903 1.105601 3.058085 5.138205 5.971460 14 H 4.326744 3.058100 1.105600 3.302937 5.288940 15 H 4.530475 3.630566 1.104934 2.643114 4.828561 16 H 2.765096 1.104934 3.630571 5.456896 5.884073 17 S 3.803515 1.789193 1.789195 4.332913 5.730856 18 O 5.065013 2.678652 2.678645 5.475845 7.085697 19 O 4.020519 2.639470 2.639484 4.523013 5.666560 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288952 3.302987 0.000000 14 H 5.971497 5.138263 3.095997 0.000000 15 H 5.884027 5.456854 4.141354 1.746202 0.000000 16 H 4.828573 2.643085 1.746202 4.141367 4.554799 17 S 5.730830 4.332865 2.446614 2.446612 2.453047 18 O 7.085685 5.475827 2.848826 2.848806 3.210450 19 O 5.666493 4.522888 3.584490 3.584497 2.879916 16 17 18 19 16 H 0.000000 17 S 2.453046 0.000000 18 O 3.210452 1.442872 0.000000 19 O 2.879905 1.445444 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535968 0.7276054 0.6503917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8731080331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910958097380E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232419 0.000002584 0.001325683 2 6 0.000232300 -0.000003829 0.001325843 3 6 0.000606777 -0.000046776 -0.000108414 4 6 0.001116791 0.000011492 -0.001858557 5 6 0.001117128 -0.000010245 -0.001859332 6 6 0.000607247 0.000046701 -0.000109507 7 6 0.000264457 -0.000176040 0.001748093 8 6 0.000264434 0.000174357 0.001747605 9 1 0.000050087 -0.000003955 -0.000007990 10 1 0.000115108 -0.000004797 -0.000280553 11 1 0.000115150 0.000005006 -0.000280686 12 1 0.000050159 0.000003948 -0.000008156 13 1 0.000054594 -0.000111466 0.000170196 14 1 0.000054629 0.000111240 0.000170198 15 1 0.000029202 -0.000035809 0.000224447 16 1 0.000029233 0.000035649 0.000224584 17 16 -0.001499425 0.000000159 0.000183498 18 8 0.000554509 0.000000988 -0.002994908 19 8 -0.003994798 0.000000794 0.000387957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994798 RMS 0.000919164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628625 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27891 # 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 0.693081 -0.712629 -0.404654 2 6 0 0.693166 0.712867 -0.404121 3 6 0 1.856949 1.413648 -0.112042 4 6 0 3.018175 0.697060 0.219647 5 6 0 3.018083 -0.697565 0.219160 6 6 0 1.856769 -1.413767 -0.113053 7 6 0 -0.668281 -1.313621 -0.546234 8 6 0 -0.668130 1.314127 -0.545194 9 1 0 1.863887 2.501729 -0.107162 10 1 0 3.922451 1.240856 0.491020 11 1 0 3.922283 -1.241670 0.490165 12 1 0 1.863568 -2.501852 -0.108952 13 1 0 -0.921106 -1.554923 -1.595279 14 1 0 -0.920949 1.556304 -1.594039 15 1 0 -0.769767 2.275568 -0.009963 16 1 0 -0.770042 -2.275481 -0.011779 17 16 0 -1.671736 0.000039 0.137339 18 8 0 -2.998234 0.000348 -0.430751 19 8 0 -1.528410 -0.000550 1.575616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 C 1.494838 2.445483 3.742099 4.268416 3.815053 8 C 2.445483 1.494838 2.563894 3.815049 4.268409 9 H 3.433858 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392394 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915506 3.416743 2.167029 13 H 2.175465 3.027805 4.327817 4.887056 4.420912 14 H 3.027835 2.175468 3.151728 4.420912 4.887084 15 H 3.350377 2.176595 2.766399 4.110099 4.820770 16 H 2.176599 3.350393 4.529990 4.820804 4.110115 17 S 2.528638 2.528648 3.809475 4.742139 4.742125 18 O 3.759631 3.759631 5.066735 6.091438 6.091432 19 O 3.059991 3.060019 4.038416 4.795493 4.795456 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742094 2.627748 0.000000 9 H 3.915506 4.600169 2.830791 0.000000 10 H 3.417451 5.355004 4.706649 2.487028 0.000000 11 H 2.158666 4.706652 5.354994 4.313563 2.482526 12 H 1.088114 2.830789 4.600163 5.003581 4.313563 13 H 3.151747 1.105732 3.065636 5.140730 5.969009 14 H 4.327859 3.065650 1.105732 3.295443 5.282566 15 H 4.529957 3.630450 1.105067 2.645133 4.830996 16 H 2.766396 1.105066 3.630455 5.456043 5.885314 17 S 3.809448 1.788826 1.788828 4.338072 5.741050 18 O 5.066726 2.677412 2.677405 5.477393 7.091150 19 O 4.038344 2.639360 2.639374 4.538813 5.694675 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282577 3.295489 0.000000 14 H 5.969042 5.140783 3.111228 0.000000 15 H 5.885272 5.456005 4.148349 1.746281 0.000000 16 H 4.831007 2.645106 1.746281 4.148361 4.551049 17 S 5.741026 4.338028 2.446082 2.446081 2.452199 18 O 7.091139 5.477379 2.844198 2.844179 3.212438 19 O 5.694615 4.538699 3.583220 3.583227 2.875815 16 17 18 19 16 H 0.000000 17 S 2.452199 0.000000 18 O 3.212441 1.443025 0.000000 19 O 2.875804 1.445401 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571147 0.7256203 0.6484310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7648517750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915598245188E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230018 0.000002862 0.001273780 2 6 0.000229914 -0.000004039 0.001273929 3 6 0.000584093 -0.000045873 -0.000119092 4 6 0.001057647 0.000011718 -0.001799860 5 6 0.001057943 -0.000010512 -0.001800571 6 6 0.000584502 0.000045818 -0.000120088 7 6 0.000258648 -0.000170590 0.001713545 8 6 0.000258628 0.000168975 0.001713111 9 1 0.000048322 -0.000003874 -0.000009552 10 1 0.000108009 -0.000004663 -0.000270648 11 1 0.000108045 0.000004865 -0.000270768 12 1 0.000048385 0.000003869 -0.000009704 13 1 0.000051827 -0.000109210 0.000168348 14 1 0.000051860 0.000108996 0.000168356 15 1 0.000029206 -0.000036444 0.000220126 16 1 0.000029235 0.000036287 0.000220252 17 16 -0.001428006 0.000000136 0.000197935 18 8 0.000593694 0.000000931 -0.002906541 19 8 -0.003901972 0.000000749 0.000357443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901972 RMS 0.000892885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52323 # 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 0.694295 -0.712553 -0.397378 2 6 0 0.694379 0.712785 -0.396845 3 6 0 1.860248 1.413505 -0.112780 4 6 0 3.024250 0.697062 0.209316 5 6 0 3.024159 -0.697560 0.208826 6 6 0 1.860070 -1.413624 -0.113797 7 6 0 -0.666743 -1.314581 -0.536317 8 6 0 -0.666593 1.315078 -0.535280 9 1 0 1.867164 2.501596 -0.107876 10 1 0 3.930808 1.240909 0.472846 11 1 0 3.930643 -1.241710 0.471982 12 1 0 1.866849 -2.501719 -0.109676 13 1 0 -0.917724 -1.562630 -1.584371 14 1 0 -0.917565 1.563997 -1.583130 15 1 0 -0.767751 2.273605 0.005513 16 1 0 -0.768024 -2.273530 0.003705 17 16 0 -1.674727 0.000039 0.137748 18 8 0 -2.995732 0.000352 -0.443377 19 8 0 -1.545277 -0.000547 1.577300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407484 1.404257 0.000000 5 C 2.407484 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742663 4.269205 3.815589 8 C 2.445879 1.494713 2.563810 3.815585 4.269199 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392602 2.158695 1.089524 2.156242 11 H 3.392602 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915231 3.416656 2.166980 13 H 2.174899 3.030942 4.328982 4.884944 4.416146 14 H 3.030970 2.174902 3.146557 4.416146 4.884970 15 H 3.349185 2.176207 2.767696 4.111726 4.821591 16 H 2.176210 3.349200 4.529416 4.821622 4.111741 17 S 2.531089 2.531098 3.815324 4.750931 4.750919 18 O 3.758543 3.758543 5.068218 6.095211 6.095206 19 O 3.069526 3.069552 4.056294 4.820645 4.820612 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742658 2.629660 0.000000 9 H 3.915231 4.600811 2.830269 0.000000 10 H 3.417404 5.355970 4.707219 2.487005 0.000000 11 H 2.158695 4.707222 5.355961 4.313528 2.482619 12 H 1.088124 2.830267 4.600806 5.003316 4.313528 13 H 3.146574 1.105864 3.073250 5.143304 5.966593 14 H 4.329021 3.073262 1.105864 3.287884 5.276186 15 H 4.529386 3.630271 1.105199 2.647190 4.833354 16 H 2.767693 1.105198 3.630276 5.455135 5.886458 17 S 3.815299 1.788469 1.788471 4.343168 5.751005 18 O 5.068211 2.676168 2.676161 5.478735 7.096154 19 O 4.056228 2.639297 2.639309 4.554701 5.722634 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276196 3.287927 0.000000 14 H 5.966624 5.143353 3.126627 0.000000 15 H 5.886420 5.455100 4.155349 1.746360 0.000000 16 H 4.833364 2.647165 1.746360 4.155360 4.547136 17 S 5.750985 4.343130 2.445543 2.445542 2.451366 18 O 7.096145 5.478724 2.839524 2.839507 3.214511 19 O 5.722580 4.554597 3.581912 3.581918 2.871730 16 17 18 19 16 H 0.000000 17 S 2.451365 0.000000 18 O 3.214514 1.443177 0.000000 19 O 2.871720 1.445361 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604952 0.7236726 0.6465135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6581904324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920105003341E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226553 0.000002992 0.001224993 2 6 0.000226462 -0.000004108 0.001225129 3 6 0.000561008 -0.000044980 -0.000127278 4 6 0.001000883 0.000011913 -0.001743309 5 6 0.001001145 -0.000010742 -0.001743958 6 6 0.000561366 0.000044942 -0.000128188 7 6 0.000252347 -0.000165923 0.001679223 8 6 0.000252331 0.000164370 0.001678843 9 1 0.000046479 -0.000003796 -0.000010751 10 1 0.000101246 -0.000004552 -0.000261241 11 1 0.000101278 0.000004746 -0.000261351 12 1 0.000046533 0.000003792 -0.000010890 13 1 0.000049267 -0.000107129 0.000166551 14 1 0.000049298 0.000106925 0.000166563 15 1 0.000029106 -0.000037113 0.000215900 16 1 0.000029132 0.000036959 0.000216017 17 16 -0.001359401 0.000000115 0.000207547 18 8 0.000629383 0.000000882 -0.002818859 19 8 -0.003804416 0.000000707 0.000325059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804416 RMS 0.000866843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76754 # 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 0.695523 -0.712476 -0.390169 2 6 0 0.695607 0.712701 -0.389635 3 6 0 1.863508 1.413362 -0.113582 4 6 0 3.030173 0.697066 0.199010 5 6 0 3.030083 -0.697557 0.198516 6 6 0 1.863333 -1.413482 -0.114605 7 6 0 -0.665199 -1.315543 -0.526310 8 6 0 -0.665048 1.316031 -0.525275 9 1 0 1.870408 2.501463 -0.108686 10 1 0 3.938920 1.240961 0.454768 11 1 0 3.938759 -1.241749 0.453897 12 1 0 1.870097 -2.501587 -0.110495 13 1 0 -0.914420 -1.570432 -1.573282 14 1 0 -0.914259 1.571785 -1.572039 15 1 0 -0.765687 2.271557 0.021166 16 1 0 -0.765959 -2.271493 0.019366 17 16 0 -1.677653 0.000039 0.138186 18 8 0 -2.993004 0.000356 -0.455992 19 8 0 -1.562205 -0.000544 1.578892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826844 2.431930 1.404243 7 C 1.494586 2.446272 3.743211 4.269948 3.816070 8 C 2.446272 1.494586 2.563701 3.816067 4.269942 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.174342 3.034123 4.330201 4.882866 4.411381 14 H 3.034149 2.174344 3.141367 4.411382 4.882890 15 H 3.347952 2.175815 2.768993 4.113296 4.822340 16 H 2.175818 3.347965 4.528790 4.822368 4.113309 17 S 2.533536 2.533544 3.821086 4.759535 4.759524 18 O 3.757352 3.757352 5.069472 6.098614 6.098610 19 O 3.079186 3.079209 4.074200 4.845685 4.845655 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743207 2.631575 0.000000 9 H 3.914956 4.601440 2.829723 0.000000 10 H 3.417354 5.356877 4.707722 2.486984 0.000000 11 H 2.158721 4.707725 5.356870 4.313492 2.482710 12 H 1.088134 2.829721 4.601435 5.003050 4.313492 13 H 3.141383 1.105997 3.080937 5.145934 5.964212 14 H 4.330236 3.080949 1.105997 3.280255 5.269795 15 H 4.528763 3.630030 1.105331 2.649286 4.835646 16 H 2.768990 1.105330 3.630034 5.454167 5.887512 17 S 3.821064 1.788122 1.788123 4.348196 5.760730 18 O 5.069466 2.674923 2.674917 5.479866 7.100715 19 O 4.074142 2.639265 2.639276 4.570644 5.750423 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269804 3.280294 0.000000 14 H 5.964241 5.145979 3.142217 0.000000 15 H 5.887477 5.454135 4.162363 1.746441 0.000000 16 H 4.835655 2.649263 1.746441 4.162373 4.543051 17 S 5.760711 4.348161 2.445001 2.445000 2.450544 18 O 7.100708 5.479857 2.834823 2.834807 3.216671 19 O 5.750374 4.570551 3.580555 3.580561 2.867646 16 17 18 19 16 H 0.000000 17 S 2.450544 0.000000 18 O 3.216674 1.443328 0.000000 19 O 2.867636 1.445324 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637476 0.7217638 0.6446391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5532760378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924480394090E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222382 0.000002929 0.001178809 2 6 0.000222300 -0.000003988 0.001178938 3 6 0.000537738 -0.000044093 -0.000133453 4 6 0.000946483 0.000011998 -0.001688589 5 6 0.000946712 -0.000010861 -0.001689179 6 6 0.000538050 0.000044070 -0.000134282 7 6 0.000245708 -0.000161676 0.001644821 8 6 0.000245695 0.000160179 0.001644489 9 1 0.000044593 -0.000003720 -0.000011653 10 1 0.000094798 -0.000004458 -0.000252254 11 1 0.000094824 0.000004645 -0.000252353 12 1 0.000044641 0.000003718 -0.000011780 13 1 0.000046888 -0.000105113 0.000164745 14 1 0.000046917 0.000104918 0.000164761 15 1 0.000028913 -0.000037793 0.000211675 16 1 0.000028938 0.000037642 0.000211783 17 16 -0.001293482 0.000000097 0.000213580 18 8 0.000661733 0.000000840 -0.002731755 19 8 -0.003703831 0.000000666 0.000291697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703831 RMS 0.000841085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940831 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01186 # 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 0.696762 -0.712396 -0.383019 2 6 0 0.696846 0.712615 -0.382484 3 6 0 1.866726 1.413220 -0.114440 4 6 0 3.035945 0.697072 0.188723 5 6 0 3.035857 -0.697556 0.188226 6 6 0 1.866552 -1.413339 -0.115468 7 6 0 -0.663648 -1.316508 -0.516212 8 6 0 -0.663498 1.316987 -0.515179 9 1 0 1.873612 2.501331 -0.109577 10 1 0 3.946796 1.241012 0.436773 11 1 0 3.946637 -1.241787 0.435895 12 1 0 1.873304 -2.501454 -0.111396 13 1 0 -0.911190 -1.578335 -1.562011 14 1 0 -0.911026 1.579674 -1.560765 15 1 0 -0.763581 2.269420 0.037000 16 1 0 -0.763852 -2.269369 0.035207 17 16 0 -1.680518 0.000040 0.138649 18 8 0 -2.990053 0.000360 -0.468591 19 8 0 -1.579177 -0.000541 1.580382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431840 1.404225 7 C 1.494459 2.446665 3.743745 4.270648 3.816500 8 C 2.446665 1.494459 2.563569 3.816497 4.270643 9 H 3.433334 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433334 3.914680 3.416486 2.166876 13 H 2.173794 3.037353 4.331474 4.880821 4.406617 14 H 3.037376 2.173796 3.136155 4.406618 4.880843 15 H 3.346677 2.175421 2.770294 4.114815 4.823023 16 H 2.175424 3.346689 4.528111 4.823048 4.114826 17 S 2.535973 2.535981 3.826757 4.767954 4.767944 18 O 3.756056 3.756055 5.070493 6.101650 6.101647 19 O 3.088945 3.088966 4.092113 4.870599 4.870572 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743742 2.633496 0.000000 9 H 3.914680 4.602058 2.829153 0.000000 10 H 3.417303 5.357731 4.708162 2.486965 0.000000 11 H 2.158745 4.708165 5.357724 4.313457 2.482799 12 H 1.088144 2.829152 4.602054 5.002785 4.313456 13 H 3.136170 1.106130 3.088704 5.148626 5.961868 14 H 4.331507 3.088715 1.106130 3.272553 5.263391 15 H 4.528086 3.629727 1.105463 2.651425 4.837881 16 H 2.770291 1.105462 3.629730 5.453141 5.888482 17 S 3.826737 1.787782 1.787783 4.353149 5.770229 18 O 5.070489 2.673681 2.673675 5.480783 7.104842 19 O 4.092060 2.639255 2.639266 4.586619 5.778033 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263399 3.272589 0.000000 14 H 5.961894 5.148667 3.158009 0.000000 15 H 5.888451 5.453112 4.169393 1.746523 0.000000 16 H 4.837889 2.651404 1.746523 4.169402 4.538789 17 S 5.770213 4.353118 2.444458 2.444457 2.449733 18 O 7.104836 5.480776 2.830109 2.830094 3.218918 19 O 5.777989 4.586535 3.579144 3.579149 2.863556 16 17 18 19 16 H 0.000000 17 S 2.449733 0.000000 18 O 3.218921 1.443476 0.000000 19 O 2.863546 1.445290 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668795 0.7198946 0.6428074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4502126147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928726393013E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217650 0.000002823 0.001134819 2 6 0.000217575 -0.000003832 0.001134941 3 6 0.000514635 -0.000043216 -0.000137966 4 6 0.000894284 0.000012105 -0.001635462 5 6 0.000894483 -0.000011001 -0.001635998 6 6 0.000514906 0.000043206 -0.000138716 7 6 0.000238851 -0.000157625 0.001610178 8 6 0.000238840 0.000156181 0.001609888 9 1 0.000042693 -0.000003646 -0.000012319 10 1 0.000088645 -0.000004378 -0.000243627 11 1 0.000088668 0.000004559 -0.000243716 12 1 0.000042733 0.000003646 -0.000012434 13 1 0.000044665 -0.000103097 0.000162898 14 1 0.000044692 0.000102911 0.000162919 15 1 0.000028642 -0.000038468 0.000207398 16 1 0.000028665 0.000038321 0.000207498 17 16 -0.001230126 0.000000081 0.000216918 18 8 0.000690911 0.000000803 -0.002645223 19 8 -0.003601410 0.000000627 0.000258006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601410 RMS 0.000815644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072670 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25617 # 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 0.698009 -0.712315 -0.375921 2 6 0 0.698093 0.712528 -0.375385 3 6 0 1.869898 1.413077 -0.115349 4 6 0 3.041570 0.697080 0.178453 5 6 0 3.041483 -0.697557 0.177952 6 6 0 1.869726 -1.413196 -0.116381 7 6 0 -0.662094 -1.317477 -0.506024 8 6 0 -0.661944 1.317946 -0.504993 9 1 0 1.876771 2.501198 -0.110540 10 1 0 3.954440 1.241062 0.418851 11 1 0 3.954283 -1.241825 0.417966 12 1 0 1.876467 -2.501322 -0.112366 13 1 0 -0.908027 -1.586340 -1.550557 14 1 0 -0.907861 1.587666 -1.549309 15 1 0 -0.761436 2.267193 0.053014 16 1 0 -0.761705 -2.267153 0.051229 17 16 0 -1.683320 0.000040 0.139130 18 8 0 -2.986882 0.000364 -0.481171 19 8 0 -1.596183 -0.000538 1.581761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441006 2.826274 2.431751 1.404203 7 C 1.494332 2.447058 3.744267 4.271308 3.816884 8 C 2.447058 1.494332 2.563414 3.816882 4.271304 9 H 3.433158 2.158418 1.088154 2.166822 3.416404 10 H 3.879650 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879650 3.417250 2.156332 1.089514 12 H 2.158418 3.433158 3.914406 3.416404 2.166822 13 H 2.173256 3.040632 4.332804 4.878811 4.401852 14 H 3.040653 2.173258 3.130921 4.401853 4.878831 15 H 3.345360 2.175024 2.771602 4.116290 4.823644 16 H 2.175027 3.345371 4.527380 4.823667 4.116300 17 S 2.538396 2.538403 3.832334 4.776190 4.776181 18 O 3.754652 3.754651 5.071281 6.104322 6.104319 19 O 3.098784 3.098804 4.110012 4.895375 4.895350 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635424 0.000000 9 H 3.914405 4.602665 2.828560 0.000000 10 H 3.417249 5.358535 4.708545 2.486947 0.000000 11 H 2.158767 4.708547 5.358529 4.313421 2.482887 12 H 1.088154 2.828559 4.602661 5.002520 4.313421 13 H 3.130934 1.106263 3.096553 5.151380 5.959560 14 H 4.332833 3.096562 1.106263 3.264778 5.256973 15 H 4.527358 3.629359 1.105594 2.653610 4.840069 16 H 2.771599 1.105594 3.629363 5.452055 5.889375 17 S 3.832317 1.787450 1.787451 4.358024 5.779508 18 O 5.071278 2.672445 2.672439 5.481483 7.108538 19 O 4.109965 2.639261 2.639271 4.602605 5.805458 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256980 3.264811 0.000000 14 H 5.959584 5.151418 3.174005 0.000000 15 H 5.889347 5.452028 4.176439 1.746607 0.000000 16 H 4.840076 2.653591 1.746607 4.176447 4.534346 17 S 5.779493 4.357997 2.443915 2.443914 2.448932 18 O 7.108534 5.481478 2.825394 2.825380 3.221253 19 O 5.805418 4.602529 3.577673 3.577678 2.859453 16 17 18 19 16 H 0.000000 17 S 2.448931 0.000000 18 O 3.221257 1.443623 0.000000 19 O 2.859445 1.445260 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698974 0.7180657 0.6410180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3490718760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932844950527E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212530 0.000002657 0.001092709 2 6 0.000212464 -0.000003618 0.001092819 3 6 0.000491806 -0.000042347 -0.000141135 4 6 0.000844212 0.000012213 -0.001583725 5 6 0.000844387 -0.000011139 -0.001584211 6 6 0.000492043 0.000042347 -0.000141815 7 6 0.000231855 -0.000153641 0.001575233 8 6 0.000231847 0.000152249 0.001574980 9 1 0.000040797 -0.000003574 -0.000012795 10 1 0.000082771 -0.000004308 -0.000235309 11 1 0.000082791 0.000004483 -0.000235390 12 1 0.000040831 0.000003575 -0.000012899 13 1 0.000042579 -0.000101043 0.000160993 14 1 0.000042605 0.000100865 0.000161017 15 1 0.000028303 -0.000039129 0.000203043 16 1 0.000028324 0.000038985 0.000203136 17 16 -0.001169219 0.000000067 0.000218217 18 8 0.000717076 0.000000770 -0.002559323 19 8 -0.003498001 0.000000589 0.000224456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498001 RMS 0.000790546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004217071 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50049 # 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 0.699262 -0.712233 -0.368871 2 6 0 0.699345 0.712440 -0.368334 3 6 0 1.873021 1.412935 -0.116302 4 6 0 3.047048 0.697089 0.168195 5 6 0 3.046962 -0.697559 0.167691 6 6 0 1.872850 -1.413054 -0.117339 7 6 0 -0.660537 -1.318449 -0.495748 8 6 0 -0.660386 1.318909 -0.494718 9 1 0 1.879883 2.501066 -0.111563 10 1 0 3.961858 1.241111 0.400993 11 1 0 3.961703 -1.241862 0.400102 12 1 0 1.879581 -2.501190 -0.113397 13 1 0 -0.904929 -1.594447 -1.538921 14 1 0 -0.904761 1.595760 -1.537670 15 1 0 -0.759255 2.264871 0.069207 16 1 0 -0.759523 -2.264844 0.067429 17 16 0 -1.686061 0.000040 0.139628 18 8 0 -2.983491 0.000368 -0.493727 19 8 0 -1.613212 -0.000536 1.583024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790471 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447452 3.744776 4.271931 3.817224 8 C 2.447452 1.494205 2.563239 3.817222 4.271927 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879791 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914131 3.416323 2.166766 13 H 2.172728 3.043960 4.334189 4.876833 4.397087 14 H 3.043980 2.172730 3.125665 4.397087 4.876851 15 H 3.344000 2.174626 2.772920 4.117728 4.824208 16 H 2.174629 3.344010 4.526599 4.824228 4.117737 17 S 2.540801 2.540807 3.837816 4.784246 4.784238 18 O 3.753140 3.753139 5.071834 6.106633 6.106631 19 O 3.108689 3.108706 4.127884 4.920004 4.919983 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637358 0.000000 9 H 3.914131 4.603262 2.827944 0.000000 10 H 3.417194 5.359293 4.708874 2.486930 0.000000 11 H 2.158786 4.708876 5.359288 4.313385 2.482974 12 H 1.088163 2.827944 4.603259 5.002256 4.313385 13 H 3.125677 1.106396 3.104481 5.154198 5.957287 14 H 4.334216 3.104490 1.106396 3.256931 5.250540 15 H 4.526579 3.628926 1.105726 2.655846 4.842218 16 H 2.772918 1.105726 3.628929 5.450908 5.890197 17 S 3.837801 1.787125 1.787126 4.362818 5.788571 18 O 5.071832 2.671217 2.671211 5.481966 7.111810 19 O 4.127841 2.639276 2.639285 4.618587 5.832692 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250546 3.256961 0.000000 14 H 5.957309 5.154232 3.190207 0.000000 15 H 5.890172 5.450884 4.183495 1.746692 0.000000 16 H 4.842225 2.655829 1.746692 4.183503 4.529715 17 S 5.788558 4.362794 2.443375 2.443374 2.448139 18 O 7.111806 5.481962 2.820689 2.820676 3.223677 19 O 5.832656 4.618519 3.576138 3.576142 2.855338 16 17 18 19 16 H 0.000000 17 S 2.448139 0.000000 18 O 3.223680 1.443767 0.000000 19 O 2.855330 1.445234 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728065 0.7162771 0.6392704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2499027285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936838004620E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207117 0.000002472 0.001052220 2 6 0.000207060 -0.000003389 0.001052325 3 6 0.000469386 -0.000041486 -0.000143206 4 6 0.000796162 0.000012323 -0.001533230 5 6 0.000796314 -0.000011279 -0.001533667 6 6 0.000469589 0.000041497 -0.000143817 7 6 0.000224782 -0.000149658 0.001539974 8 6 0.000224776 0.000148312 0.001539760 9 1 0.000038917 -0.000003503 -0.000013119 10 1 0.000077161 -0.000004248 -0.000227260 11 1 0.000077177 0.000004417 -0.000227331 12 1 0.000038948 0.000003505 -0.000013212 13 1 0.000040613 -0.000098930 0.000159021 14 1 0.000040638 0.000098760 0.000159048 15 1 0.000027907 -0.000039768 0.000198597 16 1 0.000027927 0.000039626 0.000198685 17 16 -0.001110647 0.000000055 0.000217967 18 8 0.000740386 0.000000741 -0.002474140 19 8 -0.003394215 0.000000553 0.000191386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394215 RMS 0.000765810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004373521 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74480 # 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 0.700519 -0.712150 -0.361865 2 6 0 0.700602 0.712351 -0.361328 3 6 0 1.876094 1.412794 -0.117296 4 6 0 3.052381 0.697100 0.157950 5 6 0 3.052296 -0.697562 0.157443 6 6 0 1.875925 -1.412913 -0.118337 7 6 0 -0.658977 -1.319424 -0.485384 8 6 0 -0.658827 1.319875 -0.484356 9 1 0 1.882943 2.500935 -0.112640 10 1 0 3.969054 1.241160 0.383193 11 1 0 3.968902 -1.241898 0.382297 12 1 0 1.882644 -2.501058 -0.114482 13 1 0 -0.901891 -1.602655 -1.527103 14 1 0 -0.901721 1.603954 -1.525848 15 1 0 -0.757042 2.262453 0.085575 16 1 0 -0.757308 -2.262439 0.083803 17 16 0 -1.688741 0.000040 0.140139 18 8 0 -2.979883 0.000371 -0.506255 19 8 0 -1.630258 -0.000533 1.584166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790600 2.408474 1.404148 0.000000 5 C 2.408474 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825707 2.431571 1.404148 7 C 1.494078 2.447847 3.745275 4.272520 3.817524 8 C 2.447847 1.494078 2.563043 3.817522 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879930 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913858 3.416243 2.166709 13 H 2.172210 3.047338 4.335629 4.874889 4.392321 14 H 3.047355 2.172212 3.120387 4.392321 4.874906 15 H 3.342597 2.174227 2.774253 4.119135 4.824719 16 H 2.174230 3.342606 4.525768 4.824738 4.119143 17 S 2.543185 2.543190 3.843201 4.792124 4.792117 18 O 3.751519 3.751518 5.072153 6.108585 6.108584 19 O 3.118647 3.118663 4.145716 4.944481 4.944461 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745273 2.639299 0.000000 9 H 3.913858 4.603850 2.827308 0.000000 10 H 3.417137 5.360009 4.709154 2.486915 0.000000 11 H 2.158803 4.709155 5.360004 4.313350 2.483058 12 H 1.088173 2.827308 4.603848 5.001993 4.313350 13 H 3.120398 1.106528 3.112488 5.157078 5.955050 14 H 4.335654 3.112496 1.106528 3.249013 5.244093 15 H 4.525750 3.628423 1.105858 2.658135 4.844337 16 H 2.774251 1.105858 3.628426 5.449701 5.890954 17 S 3.843187 1.786806 1.786807 4.367528 5.797422 18 O 5.072152 2.669999 2.669994 5.482229 7.114661 19 O 4.145678 2.639298 2.639307 4.634552 5.859730 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244099 3.249040 0.000000 14 H 5.955070 5.157109 3.206609 0.000000 15 H 5.890931 5.449679 4.190557 1.746779 0.000000 16 H 4.844343 2.658120 1.746779 4.190564 4.524892 17 S 5.797411 4.367507 2.442839 2.442838 2.447357 18 O 7.114659 5.482226 2.816003 2.815991 3.226190 19 O 5.859698 4.634491 3.574536 3.574540 2.851208 16 17 18 19 16 H 0.000000 17 S 2.447356 0.000000 18 O 3.226193 1.443909 0.000000 19 O 2.851201 1.445211 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756113 0.7145290 0.6375643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1527390870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940707488388E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201560 0.000002148 0.001013184 2 6 0.000201509 -0.000003023 0.001013276 3 6 0.000447298 -0.000040632 -0.000144415 4 6 0.000750120 0.000012320 -0.001483829 5 6 0.000750252 -0.000011305 -0.001484225 6 6 0.000447474 0.000040652 -0.000144963 7 6 0.000217668 -0.000145619 0.001504429 8 6 0.000217664 0.000144319 0.001504244 9 1 0.000037068 -0.000003434 -0.000013321 10 1 0.000071801 -0.000004194 -0.000219449 11 1 0.000071815 0.000004357 -0.000219514 12 1 0.000037094 0.000003437 -0.000013405 13 1 0.000038754 -0.000096755 0.000156983 14 1 0.000038777 0.000096591 0.000157012 15 1 0.000027466 -0.000040380 0.000194062 16 1 0.000027485 0.000040242 0.000194142 17 16 -0.001054306 0.000000042 0.000216519 18 8 0.000760994 0.000000714 -0.002389767 19 8 -0.003290492 0.000000520 0.000159036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290492 RMS 0.000741448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542288 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.98912 # 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 0.701779 -0.712067 -0.354901 2 6 0 0.701861 0.712262 -0.354363 3 6 0 1.879114 1.412653 -0.118327 4 6 0 3.057571 0.697111 0.147715 5 6 0 3.057487 -0.697567 0.147205 6 6 0 1.878946 -1.412772 -0.119372 7 6 0 -0.657417 -1.320400 -0.474935 8 6 0 -0.657267 1.320843 -0.473908 9 1 0 1.885951 2.500804 -0.113765 10 1 0 3.976033 1.241208 0.365447 11 1 0 3.975881 -1.241933 0.364545 12 1 0 1.885654 -2.500927 -0.115613 13 1 0 -0.898911 -1.610960 -1.515103 14 1 0 -0.898740 1.612247 -1.513845 15 1 0 -0.754798 2.259937 0.102115 16 1 0 -0.755062 -2.259935 0.100349 17 16 0 -1.691361 0.000040 0.140662 18 8 0 -2.976059 0.000375 -0.518753 19 8 0 -1.647313 -0.000531 1.585182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448242 3.745763 4.273077 3.817786 8 C 2.448242 1.493952 2.562830 3.817785 4.273074 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880067 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.171702 3.050763 4.337124 4.872978 4.387556 14 H 3.050778 2.171704 3.115089 4.387556 4.872993 15 H 3.341150 2.173827 2.775604 4.120517 4.825182 16 H 2.173829 3.341159 4.524888 4.825198 4.120524 17 S 2.545545 2.545549 3.848486 4.799825 4.799819 18 O 3.749788 3.749787 5.072236 6.110181 6.110180 19 O 3.128648 3.128662 4.163498 4.968798 4.968781 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745761 2.641244 0.000000 9 H 3.913587 4.604429 2.826653 0.000000 10 H 3.417079 5.360684 4.709387 2.486900 0.000000 11 H 2.158819 4.709388 5.360680 4.313314 2.483141 12 H 1.088182 2.826652 4.604427 5.001732 4.313314 13 H 3.115099 1.106659 3.120569 5.160021 5.952849 14 H 4.337147 3.120576 1.106659 3.241027 5.237634 15 H 4.524871 3.627849 1.105989 2.660483 4.846432 16 H 2.775601 1.105989 3.627851 5.448434 5.891649 17 S 3.848474 1.786495 1.786496 4.372152 5.806064 18 O 5.072235 2.668795 2.668790 5.482271 7.117096 19 O 4.163464 2.639324 2.639332 4.650489 5.886568 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237639 3.241052 0.000000 14 H 5.952867 5.160049 3.223208 0.000000 15 H 5.891629 5.448414 4.197620 1.746868 0.000000 16 H 4.846437 2.660469 1.746868 4.197626 4.519872 17 S 5.806054 4.372133 2.442306 2.442305 2.446583 18 O 7.117093 5.482270 2.811345 2.811334 3.228792 19 O 5.886540 4.650434 3.572864 3.572868 2.847066 16 17 18 19 16 H 0.000000 17 S 2.446583 0.000000 18 O 3.228795 1.444048 0.000000 19 O 2.847059 1.445191 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783154 0.7128213 0.6358992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0576048777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944455334679E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195842 0.000001822 0.000975417 2 6 0.000195796 -0.000002658 0.000975504 3 6 0.000425741 -0.000039788 -0.000144886 4 6 0.000705932 0.000012338 -0.001435456 5 6 0.000706047 -0.000011352 -0.001435814 6 6 0.000425893 0.000039816 -0.000145374 7 6 0.000210548 -0.000141519 0.001468637 8 6 0.000210547 0.000140264 0.001468481 9 1 0.000035253 -0.000003366 -0.000013425 10 1 0.000066679 -0.000004145 -0.000211849 11 1 0.000066690 0.000004303 -0.000211906 12 1 0.000035276 0.000003369 -0.000013500 13 1 0.000036988 -0.000094510 0.000154879 14 1 0.000037009 0.000094352 0.000154911 15 1 0.000026985 -0.000040962 0.000189438 16 1 0.000027002 0.000040827 0.000189514 17 16 -0.001000110 0.000000033 0.000214137 18 8 0.000779042 0.000000690 -0.002306297 19 8 -0.003187159 0.000000487 0.000127589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187159 RMS 0.000717471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723835 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23343 # 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 0.703039 -0.711983 -0.347975 2 6 0 0.703121 0.712172 -0.347436 3 6 0 1.882081 1.412513 -0.119393 4 6 0 3.062619 0.697124 0.137488 5 6 0 3.062535 -0.697573 0.136977 6 6 0 1.881914 -1.412632 -0.120441 7 6 0 -0.655856 -1.321379 -0.464402 8 6 0 -0.655706 1.321812 -0.463376 9 1 0 1.888903 2.500674 -0.114932 10 1 0 3.982796 1.241255 0.347749 11 1 0 3.982646 -1.241968 0.346843 12 1 0 1.888608 -2.500797 -0.116786 13 1 0 -0.895988 -1.619361 -1.502923 14 1 0 -0.895814 1.620636 -1.501661 15 1 0 -0.752525 2.257320 0.118822 16 1 0 -0.752789 -2.257330 0.117063 17 16 0 -1.693922 0.000040 0.141194 18 8 0 -2.972020 0.000379 -0.531216 19 8 0 -1.664373 -0.000528 1.586068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825146 2.431391 1.404080 7 C 1.493826 2.448638 3.746241 4.273603 3.818014 8 C 2.448638 1.493826 2.562599 3.818012 4.273601 9 H 3.432455 2.158443 1.088192 2.166592 3.416088 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913317 3.416088 2.166592 13 H 2.171205 3.054234 4.338673 4.871101 4.382793 14 H 3.054248 2.171206 3.109772 4.382793 4.871114 15 H 3.339659 2.173427 2.776975 4.121878 4.825599 16 H 2.173429 3.339667 4.523958 4.825614 4.121885 17 S 2.547879 2.547883 3.853671 4.807350 4.807345 18 O 3.747946 3.747944 5.072082 6.111422 6.111422 19 O 3.138683 3.138695 4.181222 4.992950 4.992935 6 7 8 9 10 6 C 0.000000 7 C 2.562599 0.000000 8 C 3.746239 2.643191 0.000000 9 H 3.913317 4.604999 2.825980 0.000000 10 H 3.417019 5.361322 4.709577 2.486886 0.000000 11 H 2.158832 4.709578 5.361318 4.313278 2.483223 12 H 1.088192 2.825980 4.604997 5.001472 4.313278 13 H 3.109780 1.106790 3.128721 5.163025 5.950684 14 H 4.338693 3.128727 1.106790 3.232976 5.231164 15 H 4.523943 3.627199 1.106120 2.662894 4.848511 16 H 2.776973 1.106120 3.627202 5.447106 5.892289 17 S 3.853660 1.786190 1.786191 4.376688 5.814499 18 O 5.072082 2.667606 2.667601 5.482092 7.119116 19 O 4.181191 2.639352 2.639358 4.666388 5.913203 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231169 3.232998 0.000000 14 H 5.950701 5.163050 3.239997 0.000000 15 H 5.892270 5.447088 4.204675 1.746959 0.000000 16 H 4.848515 2.662881 1.746959 4.204681 4.514650 17 S 5.814490 4.376672 2.441779 2.441778 2.445820 18 O 7.119114 5.482092 2.806721 2.806711 3.231484 19 O 5.913178 4.666340 3.571121 3.571124 2.842913 16 17 18 19 16 H 0.000000 17 S 2.445820 0.000000 18 O 3.231486 1.444185 0.000000 19 O 2.842906 1.445176 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809223 0.7111538 0.6342747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9645180929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948083478687E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190041 0.000001445 0.000938817 2 6 0.000190002 -0.000002244 0.000938893 3 6 0.000404673 -0.000038950 -0.000144765 4 6 0.000663563 0.000012309 -0.001388024 5 6 0.000663663 -0.000011349 -0.001388345 6 6 0.000404804 0.000038984 -0.000145204 7 6 0.000203446 -0.000137361 0.001432635 8 6 0.000203446 0.000136147 0.001432504 9 1 0.000033480 -0.000003298 -0.000013450 10 1 0.000061786 -0.000004101 -0.000204443 11 1 0.000061795 0.000004253 -0.000204495 12 1 0.000033499 0.000003302 -0.000013519 13 1 0.000035310 -0.000092201 0.000152710 14 1 0.000035330 0.000092049 0.000152745 15 1 0.000026472 -0.000041513 0.000184733 16 1 0.000026489 0.000041380 0.000184805 17 16 -0.000947959 0.000000024 0.000211066 18 8 0.000794622 0.000000667 -0.002223842 19 8 -0.003084463 0.000000457 0.000097180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084463 RMS 0.000693886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004917415 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.47775 # 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 0.704300 -0.711898 -0.341086 2 6 0 0.704381 0.712082 -0.340547 3 6 0 1.884992 1.412375 -0.120491 4 6 0 3.067525 0.697138 0.127271 5 6 0 3.067442 -0.697580 0.126757 6 6 0 1.884827 -1.412493 -0.121542 7 6 0 -0.654296 -1.322357 -0.453785 8 6 0 -0.654146 1.322782 -0.452761 9 1 0 1.891798 2.500546 -0.116137 10 1 0 3.989346 1.241301 0.330098 11 1 0 3.989198 -1.242001 0.329187 12 1 0 1.891504 -2.500668 -0.117998 13 1 0 -0.893118 -1.627854 -1.490562 14 1 0 -0.892942 1.629116 -1.489296 15 1 0 -0.750226 2.254599 0.135693 16 1 0 -0.750488 -2.254622 0.133940 17 16 0 -1.696422 0.000041 0.141736 18 8 0 -2.967767 0.000383 -0.543641 19 8 0 -1.681432 -0.000526 1.586821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409051 1.404042 0.000000 5 C 2.409051 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440334 2.824868 2.431302 1.404042 7 C 1.493701 2.449034 3.746709 4.274101 3.818208 8 C 2.449034 1.493701 2.562353 3.818207 4.274099 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880336 3.416959 2.156505 1.089498 12 H 2.158453 3.432280 3.913049 3.416013 2.166532 13 H 2.170717 3.057751 4.340275 4.869257 4.378032 14 H 3.057763 2.170719 3.104436 4.378033 4.869270 15 H 3.338123 2.173027 2.778371 4.123224 4.825975 16 H 2.173029 3.338130 4.522981 4.825988 4.123230 17 S 2.550184 2.550188 3.858754 4.814701 4.814697 18 O 3.745991 3.745989 5.071691 6.112310 6.112310 19 O 3.148745 3.148756 4.198879 5.016933 5.016919 6 7 8 9 10 6 C 0.000000 7 C 2.562353 0.000000 8 C 3.746707 2.645139 0.000000 9 H 3.913049 4.605560 2.825291 0.000000 10 H 3.416959 5.361924 4.709727 2.486873 0.000000 11 H 2.158843 4.709728 5.361921 4.313242 2.483302 12 H 1.088201 2.825291 4.605559 5.001214 4.313242 13 H 3.104444 1.106919 3.136940 5.166090 5.948556 14 H 4.340292 3.136945 1.106919 3.224861 5.224686 15 H 4.522967 3.626472 1.106251 2.665370 4.850579 16 H 2.778369 1.106251 3.626474 5.445717 5.892876 17 S 3.858745 1.785891 1.785892 4.381135 5.822729 18 O 5.071691 2.666432 2.666428 5.481691 7.120725 19 O 4.198852 2.639379 2.639385 4.682243 5.939631 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224690 3.224881 0.000000 14 H 5.948571 5.166112 3.256970 0.000000 15 H 5.892859 5.445701 4.211717 1.747051 0.000000 16 H 4.850582 2.665359 1.747051 4.211723 4.509221 17 S 5.822722 4.381121 2.441257 2.441256 2.445068 18 O 7.120724 5.481692 2.802139 2.802130 3.234265 19 O 5.939609 4.682200 3.569303 3.569306 2.838750 16 17 18 19 16 H 0.000000 17 S 2.445067 0.000000 18 O 3.234267 1.444319 0.000000 19 O 2.838744 1.445163 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834347 0.7095265 0.6326905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8734905726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951593858975E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184161 0.000001060 0.000903273 2 6 0.000184128 -0.000001824 0.000903341 3 6 0.000384175 -0.000038121 -0.000144144 4 6 0.000622922 0.000012287 -0.001341496 5 6 0.000623006 -0.000011357 -0.001341786 6 6 0.000384288 0.000038162 -0.000144535 7 6 0.000196373 -0.000133125 0.001396484 8 6 0.000196374 0.000131953 0.001396376 9 1 0.000031750 -0.000003232 -0.000013410 10 1 0.000057111 -0.000004060 -0.000197211 11 1 0.000057119 0.000004207 -0.000197257 12 1 0.000031766 0.000003236 -0.000013471 13 1 0.000033710 -0.000089830 0.000150486 14 1 0.000033728 0.000089685 0.000150521 15 1 0.000025934 -0.000042030 0.000179955 16 1 0.000025949 0.000041901 0.000180021 17 16 -0.000897793 0.000000014 0.000207417 18 8 0.000807891 0.000000645 -0.002142458 19 8 -0.002982594 0.000000429 0.000067893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982594 RMS 0.000670700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005125620 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.72206 # 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 0.705559 -0.711814 -0.334233 2 6 0 0.705640 0.711991 -0.333694 3 6 0 1.887847 1.412237 -0.121619 4 6 0 3.072290 0.697153 0.117062 5 6 0 3.072208 -0.697588 0.116546 6 6 0 1.887682 -1.412355 -0.122673 7 6 0 -0.652737 -1.323335 -0.443088 8 6 0 -0.652587 1.323751 -0.442064 9 1 0 1.894634 2.500418 -0.117378 10 1 0 3.995687 1.241346 0.312492 11 1 0 3.995540 -1.242034 0.311577 12 1 0 1.894343 -2.500540 -0.119244 13 1 0 -0.890301 -1.636436 -1.478020 14 1 0 -0.890124 1.637685 -1.476750 15 1 0 -0.747902 2.251771 0.152724 16 1 0 -0.748164 -2.251808 0.150976 17 16 0 -1.698864 0.000041 0.142284 18 8 0 -2.963301 0.000386 -0.556024 19 8 0 -1.698487 -0.000523 1.587438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440205 2.824593 2.431213 1.404001 7 C 1.493578 2.449430 3.747167 4.274572 3.818372 8 C 2.449430 1.493578 2.562092 3.818371 4.274570 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912783 3.415939 2.166472 13 H 2.170241 3.061311 4.341928 4.867448 4.373277 14 H 3.061322 2.170242 3.099085 4.373278 4.867460 15 H 3.336542 2.172628 2.779794 4.124558 4.826310 16 H 2.172629 3.336548 4.521956 4.826322 4.124563 17 S 2.552460 2.552464 3.863734 4.821879 4.821875 18 O 3.743922 3.743921 5.071062 6.112846 6.112846 19 O 3.158827 3.158837 4.216463 5.040741 5.040729 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747166 2.647086 0.000000 9 H 3.912783 4.606112 2.824589 0.000000 10 H 3.416897 5.362493 4.709840 2.486860 0.000000 11 H 2.158853 4.709841 5.362491 4.313207 2.483380 12 H 1.088210 2.824588 4.606111 5.000958 4.313207 13 H 3.099092 1.107047 3.145221 5.169214 5.946465 14 H 4.341944 3.145226 1.107047 3.216687 5.218200 15 H 4.521944 3.625663 1.106382 2.667917 4.852641 16 H 2.779793 1.106382 3.625665 5.444267 5.893414 17 S 3.863726 1.785599 1.785600 4.385492 5.830757 18 O 5.071062 2.665277 2.665273 5.481068 7.121925 19 O 4.216439 2.639405 2.639411 4.698045 5.965848 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218204 3.216705 0.000000 14 H 5.946478 5.169234 3.274121 0.000000 15 H 5.893399 5.444252 4.218739 1.747145 0.000000 16 H 4.852644 2.667906 1.747145 4.218744 4.503579 17 S 5.830750 4.385480 2.440741 2.440740 2.444326 18 O 7.121924 5.481068 2.797605 2.797597 3.237136 19 O 5.965829 4.698007 3.567409 3.567412 2.834581 16 17 18 19 16 H 0.000000 17 S 2.444326 0.000000 18 O 3.237138 1.444450 0.000000 19 O 2.834576 1.445155 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858553 0.7079392 0.6311463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7845330306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954988417926E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178207 0.000000720 0.000868709 2 6 0.000178176 -0.000001451 0.000868775 3 6 0.000364309 -0.000037302 -0.000143097 4 6 0.000583924 0.000012313 -0.001295832 5 6 0.000583998 -0.000011409 -0.001296086 6 6 0.000364405 0.000037346 -0.000143441 7 6 0.000189358 -0.000128851 0.001360219 8 6 0.000189359 0.000127717 0.001360132 9 1 0.000030067 -0.000003166 -0.000013320 10 1 0.000052649 -0.000004022 -0.000190146 11 1 0.000052655 0.000004164 -0.000190186 12 1 0.000030081 0.000003171 -0.000013372 13 1 0.000032181 -0.000087400 0.000148205 14 1 0.000032199 0.000087259 0.000148242 15 1 0.000025374 -0.000042511 0.000175111 16 1 0.000025388 0.000042385 0.000175174 17 16 -0.000849550 0.000000010 0.000203332 18 8 0.000818919 0.000000623 -0.002062238 19 8 -0.002881699 0.000000402 0.000039821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881699 RMS 0.000647916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005347430 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.96638 # 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 0.706816 -0.711729 -0.327414 2 6 0 0.706897 0.711901 -0.326874 3 6 0 1.890644 1.412101 -0.122776 4 6 0 3.076915 0.697169 0.106861 5 6 0 3.076834 -0.697597 0.106343 6 6 0 1.890480 -1.412219 -0.123832 7 6 0 -0.651178 -1.324311 -0.432311 8 6 0 -0.651028 1.324718 -0.431287 9 1 0 1.897411 2.500291 -0.118651 10 1 0 4.001820 1.241390 0.294928 11 1 0 4.001674 -1.242066 0.294009 12 1 0 1.897121 -2.500413 -0.120522 13 1 0 -0.887535 -1.645103 -1.465298 14 1 0 -0.887356 1.646340 -1.464023 15 1 0 -0.745555 2.248836 0.169910 16 1 0 -0.745815 -2.248885 0.168167 17 16 0 -1.701246 0.000041 0.142839 18 8 0 -2.958623 0.000390 -0.568364 19 8 0 -1.715532 -0.000521 1.587917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440078 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440078 2.824320 2.431124 1.403959 7 C 1.493455 2.449826 3.747616 4.275017 3.818507 8 C 2.449826 1.493455 2.561819 3.818506 4.275016 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.169774 3.064913 4.343632 4.865675 4.368529 14 H 3.064923 2.169775 3.093719 4.368529 4.865685 15 H 3.334915 2.172229 2.781247 4.125885 4.826610 16 H 2.172230 3.334921 4.520883 4.826620 4.125889 17 S 2.554705 2.554708 3.868610 4.828883 4.828880 18 O 3.741739 3.741738 5.070194 6.113031 6.113031 19 O 3.168924 3.168933 4.233968 5.064371 5.064361 6 7 8 9 10 6 C 0.000000 7 C 2.561819 0.000000 8 C 3.747615 2.649029 0.000000 9 H 3.912520 4.606655 2.823873 0.000000 10 H 3.416834 5.363030 4.709918 2.486848 0.000000 11 H 2.158861 4.709919 5.363028 4.313171 2.483456 12 H 1.088219 2.823873 4.606654 5.000704 4.313171 13 H 3.093725 1.107174 3.153561 5.172396 5.944412 14 H 4.343647 3.153566 1.107174 3.208456 5.211711 15 H 4.520873 3.624770 1.106511 2.670537 4.854703 16 H 2.781246 1.106511 3.624772 5.442755 5.893906 17 S 3.868603 1.785314 1.785315 4.389757 5.838582 18 O 5.070195 2.664140 2.664137 5.480220 7.122718 19 O 4.233947 2.639430 2.639435 4.713788 5.991851 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211714 3.208471 0.000000 14 H 5.944424 5.172414 3.291443 0.000000 15 H 5.893893 5.442743 4.225733 1.747240 0.000000 16 H 4.854706 2.670528 1.747240 4.225737 4.497721 17 S 5.838577 4.389746 2.440231 2.440230 2.443595 18 O 7.122718 5.480221 2.793124 2.793117 3.240096 19 O 5.991834 4.713755 3.565439 3.565441 2.830407 16 17 18 19 16 H 0.000000 17 S 2.443595 0.000000 18 O 3.240098 1.444578 0.000000 19 O 2.830403 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881862 0.7063918 0.6296417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6976525871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958269101015E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172286 0.000000267 0.000835093 2 6 0.000172259 -0.000000966 0.000835149 3 6 0.000344908 -0.000036488 -0.000141724 4 6 0.000546611 0.000012228 -0.001250977 5 6 0.000546674 -0.000011352 -0.001251205 6 6 0.000344988 0.000036539 -0.000142026 7 6 0.000182400 -0.000124523 0.001323886 8 6 0.000182404 0.000123428 0.001323818 9 1 0.000028433 -0.000003101 -0.000013188 10 1 0.000048390 -0.000003986 -0.000183239 11 1 0.000048395 0.000004123 -0.000183274 12 1 0.000028445 0.000003106 -0.000013235 13 1 0.000030720 -0.000084918 0.000145874 14 1 0.000030735 0.000084782 0.000145912 15 1 0.000024797 -0.000042958 0.000170208 16 1 0.000024810 0.000042835 0.000170267 17 16 -0.000803171 0.000000003 0.000198897 18 8 0.000827817 0.000000604 -0.001983232 19 8 -0.002781901 0.000000378 0.000012997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781901 RMS 0.000625536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005584517 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.21069 # 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 0.708069 -0.711645 -0.320629 2 6 0 0.708150 0.711812 -0.320089 3 6 0 1.893383 1.411966 -0.123960 4 6 0 3.081401 0.697186 0.096668 5 6 0 3.081320 -0.697606 0.096148 6 6 0 1.893220 -1.412084 -0.125019 7 6 0 -0.649622 -1.325284 -0.421455 8 6 0 -0.649472 1.325682 -0.420432 9 1 0 1.900127 2.500166 -0.119954 10 1 0 4.007746 1.241434 0.277406 11 1 0 4.007601 -1.242097 0.276484 12 1 0 1.899838 -2.500287 -0.121829 13 1 0 -0.884820 -1.653851 -1.452396 14 1 0 -0.884639 1.655076 -1.451116 15 1 0 -0.743185 2.245789 0.187248 16 1 0 -0.743445 -2.245852 0.185510 17 16 0 -1.703570 0.000041 0.143399 18 8 0 -2.953733 0.000394 -0.580657 19 8 0 -1.732565 -0.000519 1.588256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409609 1.403914 0.000000 5 C 2.409609 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824050 2.431036 1.403914 7 C 1.493334 2.450221 3.748056 4.275438 3.818615 8 C 2.450221 1.493334 2.561533 3.818614 4.275437 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394825 2.158868 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166350 13 H 2.169319 3.068556 4.345387 4.863937 4.363789 14 H 3.068565 2.169320 3.088341 4.363790 4.863946 15 H 3.333241 2.171832 2.782733 4.127207 4.826874 16 H 2.171833 3.333246 4.519764 4.826883 4.127211 17 S 2.556916 2.556919 3.873381 4.835715 4.835712 18 O 3.739440 3.739439 5.069087 6.112866 6.112866 19 O 3.179030 3.179038 4.251387 5.087818 5.087809 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748055 2.650967 0.000000 9 H 3.912259 4.607190 2.823146 0.000000 10 H 3.416771 5.363537 4.709964 2.486837 0.000000 11 H 2.158868 4.709965 5.363536 4.313136 2.483531 12 H 1.088228 2.823146 4.607189 5.000453 4.313136 13 H 3.088346 1.107300 3.161955 5.175634 5.942398 14 H 4.345400 3.161959 1.107300 3.200170 5.205221 15 H 4.519754 3.623788 1.106641 2.673235 4.856770 16 H 2.782732 1.106640 3.623790 5.441182 5.894355 17 S 3.873376 1.785036 1.785036 4.393929 5.846208 18 O 5.069088 2.663024 2.663021 5.479148 7.123107 19 O 4.251369 2.639451 2.639456 4.729467 6.017636 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205223 3.200184 0.000000 14 H 5.942409 5.175650 3.308928 0.000000 15 H 5.894343 5.441171 4.232693 1.747337 0.000000 16 H 4.856772 2.673226 1.747337 4.232696 4.491641 17 S 5.846203 4.393920 2.439728 2.439727 2.442877 18 O 7.123107 5.479150 2.788702 2.788696 3.243146 19 O 6.017621 4.729438 3.563389 3.563391 2.826233 16 17 18 19 16 H 0.000000 17 S 2.442877 0.000000 18 O 3.243148 1.444703 0.000000 19 O 2.826229 1.445147 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904297 0.7048841 0.6281765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6128556143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961437856023E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166339 -0.000000161 0.000802358 2 6 0.000166316 -0.000000506 0.000802409 3 6 0.000326127 -0.000035687 -0.000140044 4 6 0.000510858 0.000012169 -0.001206936 5 6 0.000510912 -0.000011319 -0.001207140 6 6 0.000326195 0.000035739 -0.000140308 7 6 0.000175518 -0.000120164 0.001287526 8 6 0.000175522 0.000119105 0.001287473 9 1 0.000026849 -0.000003037 -0.000013020 10 1 0.000044329 -0.000003950 -0.000176482 11 1 0.000044333 0.000004083 -0.000176512 12 1 0.000026859 0.000003042 -0.000013062 13 1 0.000029321 -0.000082386 0.000143495 14 1 0.000029336 0.000082256 0.000143534 15 1 0.000024205 -0.000043366 0.000165254 16 1 0.000024217 0.000043246 0.000165310 17 16 -0.000758603 -0.000000003 0.000194186 18 8 0.000834662 0.000000583 -0.001905503 19 8 -0.002683293 0.000000356 -0.000012538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683293 RMS 0.000603562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005837504 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.45501 # 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 0.709318 -0.711561 -0.313877 2 6 0 0.709399 0.711722 -0.313336 3 6 0 1.896062 1.411833 -0.125171 4 6 0 3.085747 0.697203 0.086483 5 6 0 3.085666 -0.697616 0.085962 6 6 0 1.895899 -1.411950 -0.126232 7 6 0 -0.648068 -1.326254 -0.410522 8 6 0 -0.647918 1.326643 -0.409499 9 1 0 1.902781 2.500042 -0.121285 10 1 0 4.013468 1.241477 0.259926 11 1 0 4.013324 -1.242127 0.259001 12 1 0 1.902494 -2.500162 -0.123165 13 1 0 -0.882154 -1.662679 -1.439313 14 1 0 -0.881971 1.663891 -1.438028 15 1 0 -0.740795 2.242629 0.204733 16 1 0 -0.741053 -2.242705 0.203000 17 16 0 -1.705834 0.000041 0.143965 18 8 0 -2.948632 0.000398 -0.592900 19 8 0 -1.749581 -0.000517 1.588451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823783 2.430949 1.403868 7 C 1.493214 2.450614 3.748486 4.275836 3.818698 8 C 2.450615 1.493214 2.561237 3.818697 4.275835 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912001 3.415726 2.166288 13 H 2.168874 3.072237 4.347192 4.862235 4.359060 14 H 3.072245 2.168875 3.082952 4.359060 4.862243 15 H 3.331520 2.171436 2.784254 4.128529 4.827106 16 H 2.171437 3.331524 4.518597 4.827114 4.128532 17 S 2.559093 2.559095 3.878047 4.842374 4.842372 18 O 3.737023 3.737022 5.067739 6.112351 6.112351 19 O 3.189141 3.189148 4.268717 5.111078 5.111070 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748485 2.652898 0.000000 9 H 3.912001 4.607715 2.822411 0.000000 10 H 3.416707 5.364016 4.709980 2.486827 0.000000 11 H 2.158873 4.709981 5.364014 4.313100 2.483604 12 H 1.088237 2.822410 4.607714 5.000205 4.313100 13 H 3.082957 1.107424 3.170398 5.178929 5.940425 14 H 4.347203 3.170402 1.107424 3.191834 5.198732 15 H 4.518589 3.622715 1.106769 2.676013 4.858845 16 H 2.784253 1.106769 3.622717 5.439547 5.894763 17 S 3.878042 1.784764 1.784764 4.398007 5.853634 18 O 5.067740 2.661928 2.661925 5.477851 7.123092 19 O 4.268701 2.639470 2.639473 4.745076 6.043200 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198734 3.191847 0.000000 14 H 5.940434 5.178943 3.326570 0.000000 15 H 5.894753 5.439537 4.239610 1.747436 0.000000 16 H 4.858847 2.676005 1.747436 4.239614 4.485334 17 S 5.853630 4.397999 2.439232 2.439231 2.442170 18 O 7.123092 5.477853 2.784344 2.784338 3.246285 19 O 6.043186 4.745050 3.561259 3.561260 2.822061 16 17 18 19 16 H 0.000000 17 S 2.442170 0.000000 18 O 3.246286 1.444824 0.000000 19 O 2.822058 1.445149 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925876 0.7034160 0.6267504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5301473531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964496631301E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160405 -0.000000600 0.000770477 2 6 0.000160385 -0.000000038 0.000770522 3 6 0.000307930 -0.000034893 -0.000138107 4 6 0.000476641 0.000012097 -0.001163692 5 6 0.000476687 -0.000011275 -0.001163870 6 6 0.000307987 0.000034950 -0.000138337 7 6 0.000168715 -0.000115780 0.001251173 8 6 0.000168720 0.000114757 0.001251133 9 1 0.000025315 -0.000002973 -0.000012825 10 1 0.000040459 -0.000003917 -0.000169869 11 1 0.000040463 0.000004045 -0.000169896 12 1 0.000025323 0.000002979 -0.000012861 13 1 0.000027982 -0.000079811 0.000141072 14 1 0.000027996 0.000079684 0.000141112 15 1 0.000023601 -0.000043735 0.000160256 16 1 0.000023613 0.000043619 0.000160310 17 16 -0.000715798 -0.000000008 0.000189259 18 8 0.000839536 0.000000564 -0.001829097 19 8 -0.002585961 0.000000336 -0.000036759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585961 RMS 0.000581997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006107532 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.69932 # 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 0.710562 -0.711478 -0.307157 2 6 0 0.710643 0.711633 -0.306616 3 6 0 1.898680 1.411702 -0.126406 4 6 0 3.089954 0.697221 0.076308 5 6 0 3.089874 -0.697627 0.075785 6 6 0 1.898518 -1.411818 -0.127470 7 6 0 -0.646517 -1.327219 -0.399513 8 6 0 -0.646367 1.327599 -0.398491 9 1 0 1.905373 2.499920 -0.122643 10 1 0 4.018987 1.241518 0.242488 11 1 0 4.018844 -1.242156 0.241559 12 1 0 1.905086 -2.500039 -0.124526 13 1 0 -0.879536 -1.671581 -1.426049 14 1 0 -0.879352 1.672781 -1.424759 15 1 0 -0.738384 2.239353 0.222361 16 1 0 -0.738641 -2.239443 0.220633 17 16 0 -1.708039 0.000041 0.144534 18 8 0 -2.943321 0.000402 -0.605090 19 8 0 -1.766576 -0.000515 1.588502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409971 1.403819 0.000000 5 C 2.409971 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403819 7 C 1.493095 2.451006 3.748907 4.276211 3.818758 8 C 2.451007 1.493095 2.560932 3.818757 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415658 2.166227 13 H 2.168440 3.075957 4.349044 4.860571 4.354344 14 H 3.075964 2.168441 3.077555 4.354344 4.860578 15 H 3.329751 2.171043 2.785813 4.129852 4.827308 16 H 2.171044 3.329755 4.517384 4.827315 4.129855 17 S 2.561233 2.561235 3.882605 4.848861 4.848859 18 O 3.734488 3.734487 5.066151 6.111487 6.111487 19 O 3.199251 3.199257 4.285951 5.134146 5.134139 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748907 2.654818 0.000000 9 H 3.911747 4.608231 2.821667 0.000000 10 H 3.416643 5.364467 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313065 2.483674 12 H 1.088245 2.821667 4.608230 4.999960 4.313065 13 H 3.077559 1.107547 3.178887 5.182278 5.938493 14 H 4.349054 3.178890 1.107547 3.183450 5.192247 15 H 4.517376 3.621547 1.106896 2.678875 4.860932 16 H 2.785812 1.106896 3.621549 5.437849 5.895133 17 S 3.882601 1.784498 1.784498 4.401991 5.860861 18 O 5.066152 2.660854 2.660852 5.476329 7.122675 19 O 4.285937 2.639484 2.639488 4.760609 6.068538 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192249 3.183461 0.000000 14 H 5.938501 5.182290 3.344362 0.000000 15 H 5.895124 5.437841 4.246479 1.747536 0.000000 16 H 4.860934 2.678869 1.747536 4.246482 4.478797 17 S 5.860858 4.401984 2.438743 2.438742 2.441477 18 O 7.122675 5.476330 2.780055 2.780050 3.249512 19 O 6.068526 4.760587 3.559047 3.559049 2.817895 16 17 18 19 16 H 0.000000 17 S 2.441477 0.000000 18 O 3.249513 1.444942 0.000000 19 O 2.817892 1.445154 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946620 0.7019874 0.6253632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4495322865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967447374367E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154495 -0.000001045 0.000739421 2 6 0.000154478 0.000000436 0.000739461 3 6 0.000290322 -0.000034111 -0.000135947 4 6 0.000443919 0.000012019 -0.001121232 5 6 0.000443957 -0.000011223 -0.001121389 6 6 0.000290371 0.000034170 -0.000136144 7 6 0.000162000 -0.000111384 0.001214860 8 6 0.000162007 0.000110396 0.001214833 9 1 0.000023833 -0.000002911 -0.000012604 10 1 0.000036775 -0.000003884 -0.000163399 11 1 0.000036778 0.000004007 -0.000163422 12 1 0.000023839 0.000002917 -0.000012636 13 1 0.000026701 -0.000077197 0.000138607 14 1 0.000026713 0.000077074 0.000138647 15 1 0.000022987 -0.000044065 0.000155219 16 1 0.000022999 0.000043952 0.000155271 17 16 -0.000674716 -0.000000011 0.000184161 18 8 0.000842514 0.000000545 -0.001754053 19 8 -0.002489972 0.000000316 -0.000059653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489972 RMS 0.000560840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006395931 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.94364 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711800 -0.711394 -0.300468 2 6 0 0.711881 0.711545 -0.299927 3 6 0 1.901237 1.411572 -0.127667 4 6 0 3.094023 0.697240 0.066141 5 6 0 3.093943 -0.697638 0.065617 6 6 0 1.901076 -1.411688 -0.128732 7 6 0 -0.644970 -1.328178 -0.388429 8 6 0 -0.644819 1.328549 -0.387407 9 1 0 1.907901 2.499799 -0.124026 10 1 0 4.024305 1.241559 0.225090 11 1 0 4.024162 -1.242184 0.224159 12 1 0 1.907614 -2.499918 -0.125913 13 1 0 -0.876967 -1.680554 -1.412605 14 1 0 -0.876781 1.681742 -1.411310 15 1 0 -0.735954 2.235960 0.240128 16 1 0 -0.736210 -2.236063 0.238405 17 16 0 -1.710185 0.000041 0.145108 18 8 0 -2.937800 0.000405 -0.617226 19 8 0 -1.783549 -0.000513 1.588406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823260 2.430776 1.403770 7 C 1.492978 2.451396 3.749319 4.276566 3.818796 8 C 2.451397 1.492978 2.560617 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.168017 3.079712 4.350945 4.858946 4.349642 14 H 3.079718 2.168018 3.072152 4.349643 4.858952 15 H 3.327933 2.170652 2.787412 4.131181 4.827480 16 H 2.170653 3.327936 4.516124 4.827486 4.131184 17 S 2.563336 2.563338 3.887055 4.855177 4.855175 18 O 3.731833 3.731832 5.064320 6.110275 6.110275 19 O 3.209356 3.209361 4.303084 5.157020 5.157014 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749319 2.656727 0.000000 9 H 3.911496 4.608738 2.820917 0.000000 10 H 3.416579 5.364893 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364892 4.313031 2.483744 12 H 1.088254 2.820917 4.608737 4.999718 4.313031 13 H 3.072155 1.107668 3.187416 5.185679 5.936603 14 H 4.350954 3.187419 1.107668 3.175022 5.185770 15 H 4.516117 3.620282 1.107023 2.681825 4.863037 16 H 2.787411 1.107023 3.620283 5.436089 5.895467 17 S 3.887052 1.784240 1.784240 4.405879 5.867891 18 O 5.064321 2.659803 2.659801 5.474580 7.121858 19 O 4.303072 2.639495 2.639498 4.776063 6.093647 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185771 3.175032 0.000000 14 H 5.936610 5.185690 3.362296 0.000000 15 H 5.895460 5.436081 4.253291 1.747637 0.000000 16 H 4.863038 2.681820 1.747637 4.253294 4.472023 17 S 5.867888 4.405873 2.438262 2.438261 2.440797 18 O 7.121858 5.474582 2.775839 2.775835 3.252827 19 O 6.093637 4.776044 3.556753 3.556754 2.813737 16 17 18 19 16 H 0.000000 17 S 2.440797 0.000000 18 O 3.252828 1.445057 0.000000 19 O 2.813735 1.445161 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966546 0.7005982 0.6240146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3710142440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970292029564E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148623 -0.000001497 0.000709167 2 6 0.000148608 0.000000915 0.000709205 3 6 0.000273298 -0.000033340 -0.000133588 4 6 0.000412655 0.000011929 -0.001079552 5 6 0.000412686 -0.000011160 -0.001079691 6 6 0.000273338 0.000033401 -0.000133758 7 6 0.000155382 -0.000106983 0.001178617 8 6 0.000155388 0.000106030 0.001178601 9 1 0.000022401 -0.000002849 -0.000012363 10 1 0.000033272 -0.000003853 -0.000157067 11 1 0.000033274 0.000003971 -0.000157087 12 1 0.000022407 0.000002855 -0.000012390 13 1 0.000025474 -0.000074547 0.000136103 14 1 0.000025486 0.000074428 0.000136143 15 1 0.000022365 -0.000044353 0.000150152 16 1 0.000022376 0.000044243 0.000150201 17 16 -0.000635316 -0.000000015 0.000178928 18 8 0.000843665 0.000000524 -0.001680405 19 8 -0.002395384 0.000000300 -0.000081214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395384 RMS 0.000540090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006703743 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.18796 # 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 0.713031 -0.711312 -0.293812 2 6 0 0.713112 0.711457 -0.293270 3 6 0 1.903732 1.411444 -0.128951 4 6 0 3.097954 0.697259 0.055984 5 6 0 3.097874 -0.697650 0.055459 6 6 0 1.903570 -1.411559 -0.130018 7 6 0 -0.643425 -1.329130 -0.377272 8 6 0 -0.643275 1.329492 -0.376250 9 1 0 1.910364 2.499680 -0.125434 10 1 0 4.029422 1.241599 0.207734 11 1 0 4.029279 -1.242212 0.206801 12 1 0 1.910078 -2.499799 -0.127323 13 1 0 -0.874445 -1.689594 -1.398980 14 1 0 -0.874257 1.690770 -1.397679 15 1 0 -0.733506 2.232446 0.258029 16 1 0 -0.733762 -2.232562 0.256311 17 16 0 -1.712272 0.000041 0.145685 18 8 0 -2.932069 0.000409 -0.629304 19 8 0 -1.800494 -0.000511 1.588162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410322 1.403719 0.000000 5 C 2.410322 2.791824 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451784 3.749722 4.276901 3.818814 8 C 2.451784 1.492863 2.560296 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.167605 3.083501 4.352893 4.857359 4.344958 14 H 3.083506 2.167606 3.066744 4.344958 4.857364 15 H 3.326065 2.170263 2.789054 4.132518 4.827626 16 H 2.170264 3.326068 4.514818 4.827631 4.132521 17 S 2.565400 2.565401 3.891397 4.861320 4.861319 18 O 3.729056 3.729055 5.062247 6.108715 6.108715 19 O 3.219452 3.219456 4.320113 5.179695 5.179690 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749722 2.658622 0.000000 9 H 3.911248 4.609235 2.820163 0.000000 10 H 3.416514 5.365294 4.709868 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820163 4.609235 4.999479 4.312996 13 H 3.066747 1.107787 3.195981 5.189133 5.934756 14 H 4.352900 3.195984 1.107787 3.166553 5.179302 15 H 4.514812 3.618915 1.107148 2.684866 4.865161 16 H 2.789053 1.107148 3.618916 5.434266 5.895767 17 S 3.891394 1.783988 1.783988 4.409671 5.874723 18 O 5.062248 2.658775 2.658773 5.472604 7.120642 19 O 4.320103 2.639501 2.639503 4.791433 6.118524 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179304 3.166561 0.000000 14 H 5.934763 5.189142 3.380365 0.000000 15 H 5.895761 5.434259 4.260040 1.747739 0.000000 16 H 4.865162 2.684861 1.747739 4.260042 4.465008 17 S 5.874720 4.409666 2.437788 2.437788 2.440130 18 O 7.120642 5.472606 2.771702 2.771698 3.256229 19 O 6.118515 4.791416 3.554375 3.554376 2.809592 16 17 18 19 16 H 0.000000 17 S 2.440130 0.000000 18 O 3.256229 1.445168 0.000000 19 O 2.809590 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985672 0.6992482 0.6227045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2945969411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973032536001E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142811 -0.000001974 0.000679700 2 6 0.000142799 0.000001418 0.000679732 3 6 0.000256832 -0.000032575 -0.000131059 4 6 0.000382824 0.000011803 -0.001038647 5 6 0.000382850 -0.000011060 -0.001038771 6 6 0.000256865 0.000032638 -0.000131202 7 6 0.000148866 -0.000102591 0.001142474 8 6 0.000148872 0.000101672 0.001142467 9 1 0.000021019 -0.000002789 -0.000012104 10 1 0.000029949 -0.000003821 -0.000150871 11 1 0.000029950 0.000003934 -0.000150887 12 1 0.000021024 0.000002796 -0.000012128 13 1 0.000024302 -0.000071866 0.000133562 14 1 0.000024314 0.000071751 0.000133601 15 1 0.000021738 -0.000044599 0.000145056 16 1 0.000021747 0.000044493 0.000145103 17 16 -0.000597591 -0.000000019 0.000173581 18 8 0.000843076 0.000000505 -0.001608171 19 8 -0.002302246 0.000000285 -0.000101436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302246 RMS 0.000519746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007032348 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.43227 # 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 0.714254 -0.711230 -0.287186 2 6 0 0.714335 0.711370 -0.286644 3 6 0 1.906163 1.411318 -0.130258 4 6 0 3.101746 0.697278 0.045837 5 6 0 3.101667 -0.697663 0.045311 6 6 0 1.906002 -1.411433 -0.131326 7 6 0 -0.641885 -1.330074 -0.366043 8 6 0 -0.641735 1.330427 -0.365022 9 1 0 1.912761 2.499563 -0.126864 10 1 0 4.034340 1.241638 0.190419 11 1 0 4.034198 -1.242238 0.189484 12 1 0 1.912476 -2.499681 -0.128756 13 1 0 -0.871969 -1.698698 -1.385174 14 1 0 -0.871780 1.699862 -1.383868 15 1 0 -0.731041 2.228809 0.276061 16 1 0 -0.731296 -2.228939 0.274347 17 16 0 -1.714300 0.000041 0.146264 18 8 0 -2.926130 0.000413 -0.641321 19 8 0 -1.817408 -0.000509 1.587768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403668 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403668 7 C 1.492749 2.452168 3.750116 4.277216 3.818814 8 C 2.452168 1.492749 2.559969 3.818813 4.277216 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.167205 3.087322 4.354886 4.855812 4.340293 14 H 3.087327 2.167205 3.061333 4.340293 4.855817 15 H 3.324148 2.169878 2.790740 4.133866 4.827746 16 H 2.169879 3.324151 4.513465 4.827751 4.133868 17 S 2.567424 2.567425 3.895629 4.867292 4.867291 18 O 3.726157 3.726157 5.059930 6.106808 6.106808 19 O 3.229534 3.229538 4.337032 5.202167 5.202163 6 7 8 9 10 6 C 0.000000 7 C 2.559969 0.000000 8 C 3.750116 2.660501 0.000000 9 H 3.911004 4.609723 2.819406 0.000000 10 H 3.416450 5.365672 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312962 2.483876 12 H 1.088271 2.819406 4.609723 4.999245 4.312962 13 H 3.061336 1.107904 3.204578 5.192636 5.932954 14 H 4.354893 3.204580 1.107904 3.158046 5.172849 15 H 4.513460 3.617443 1.107273 2.688001 4.867309 16 H 2.790739 1.107273 3.617444 5.432379 5.896035 17 S 3.895626 1.783742 1.783743 4.413365 5.881359 18 O 5.059931 2.657771 2.657770 5.470401 7.119029 19 O 4.337024 2.639503 2.639505 4.806713 6.143164 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172850 3.158053 0.000000 14 H 5.932960 5.192644 3.398561 0.000000 15 H 5.896030 5.432373 4.266717 1.747843 0.000000 16 H 4.867310 2.687996 1.747843 4.266719 4.457749 17 S 5.881356 4.413361 2.437322 2.437322 2.439478 18 O 7.119030 5.470403 2.767648 2.767645 3.259717 19 O 6.143157 4.806699 3.551913 3.551914 2.805464 16 17 18 19 16 H 0.000000 17 S 2.439478 0.000000 18 O 3.259717 1.445276 0.000000 19 O 2.805462 1.445186 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004015 0.6979373 0.6214327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2202827491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975670824940E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137044 -0.000002431 0.000651004 2 6 0.000137034 0.000001901 0.000651030 3 6 0.000240982 -0.000031829 -0.000128364 4 6 0.000354358 0.000011699 -0.000998519 5 6 0.000354381 -0.000010982 -0.000998625 6 6 0.000241009 0.000031893 -0.000128487 7 6 0.000142451 -0.000098213 0.001106452 8 6 0.000142457 0.000097326 0.001106452 9 1 0.000019691 -0.000002730 -0.000011831 10 1 0.000026789 -0.000003790 -0.000144811 11 1 0.000026790 0.000003899 -0.000144825 12 1 0.000019694 0.000002736 -0.000011850 13 1 0.000023180 -0.000069157 0.000130984 14 1 0.000023190 0.000069046 0.000131023 15 1 0.000021104 -0.000044802 0.000139942 16 1 0.000021113 0.000044698 0.000139987 17 16 -0.000561432 -0.000000020 0.000168164 18 8 0.000840772 0.000000486 -0.001537393 19 8 -0.002210607 0.000000270 -0.000120331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210607 RMS 0.000499807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007383944 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.67659 # 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 0.715469 -0.711150 -0.280591 2 6 0 0.715549 0.711284 -0.280049 3 6 0 1.908529 1.411194 -0.131587 4 6 0 3.105401 0.697298 0.035700 5 6 0 3.105322 -0.697675 0.035173 6 6 0 1.908369 -1.411308 -0.132657 7 6 0 -0.640350 -1.331008 -0.354744 8 6 0 -0.640199 1.331352 -0.353722 9 1 0 1.915093 2.499448 -0.128316 10 1 0 4.039060 1.241676 0.173146 11 1 0 4.038918 -1.242264 0.172209 12 1 0 1.914809 -2.499565 -0.130210 13 1 0 -0.869540 -1.707862 -1.371188 14 1 0 -0.869350 1.709014 -1.369876 15 1 0 -0.728560 2.225048 0.294218 16 1 0 -0.728814 -2.225192 0.292508 17 16 0 -1.716269 0.000040 0.146847 18 8 0 -2.919983 0.000417 -0.653276 19 8 0 -1.834289 -0.000507 1.587223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750501 4.277514 3.818796 8 C 2.452550 1.492638 2.559636 3.818795 4.277513 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910765 3.415402 2.165982 13 H 2.166816 3.091174 4.356925 4.854306 4.335649 14 H 3.091178 2.166816 3.055923 4.335649 4.854310 15 H 3.322180 2.169497 2.792474 4.135228 4.827843 16 H 2.169497 3.322182 4.512066 4.827847 4.135229 17 S 2.569406 2.569406 3.899750 4.873093 4.873091 18 O 3.723135 3.723134 5.057370 6.104555 6.104555 19 O 3.239600 3.239603 4.353837 5.224433 5.224429 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750501 2.662361 0.000000 9 H 3.910765 4.610201 2.818648 0.000000 10 H 3.416385 5.366027 4.709681 2.486786 0.000000 11 H 2.158879 4.709682 5.366027 4.312929 2.483940 12 H 1.088279 2.818648 4.610201 4.999014 4.312929 13 H 3.055926 1.108019 3.213201 5.196188 5.931197 14 H 4.356930 3.213202 1.108019 3.149504 5.166411 15 H 4.512062 3.615863 1.107396 2.691232 4.869484 16 H 2.792473 1.107396 3.615864 5.430429 5.896273 17 S 3.899748 1.783504 1.783504 4.416961 5.887798 18 O 5.057371 2.656792 2.656791 5.467971 7.117021 19 O 4.353830 2.639500 2.639502 4.821900 6.167565 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166412 3.149511 0.000000 14 H 5.931202 5.196195 3.416876 0.000000 15 H 5.896268 5.430424 4.273316 1.747947 0.000000 16 H 4.869485 2.691228 1.747947 4.273318 4.450240 17 S 5.887796 4.416958 2.436865 2.436865 2.438841 18 O 7.117021 5.467972 2.763681 2.763678 3.263290 19 O 6.167559 4.821888 3.549366 3.549367 2.801356 16 17 18 19 16 H 0.000000 17 S 2.438841 0.000000 18 O 3.263291 1.445380 0.000000 19 O 2.801354 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021592 0.6966654 0.6201989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1480745481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978208817496E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131347 -0.000002889 0.000623063 2 6 0.000131339 0.000002382 0.000623088 3 6 0.000225711 -0.000031096 -0.000125529 4 6 0.000327240 0.000011588 -0.000959163 5 6 0.000327258 -0.000010898 -0.000959254 6 6 0.000225733 0.000031162 -0.000125629 7 6 0.000136147 -0.000093859 0.001070577 8 6 0.000136153 0.000093005 0.001070584 9 1 0.000018413 -0.000002671 -0.000011545 10 1 0.000023792 -0.000003760 -0.000138884 11 1 0.000023793 0.000003866 -0.000138896 12 1 0.000018416 0.000002677 -0.000011561 13 1 0.000022107 -0.000066424 0.000128371 14 1 0.000022117 0.000066316 0.000128409 15 1 0.000020466 -0.000044958 0.000134811 16 1 0.000020475 0.000044858 0.000134855 17 16 -0.000526841 -0.000000023 0.000162692 18 8 0.000836834 0.000000467 -0.001468084 19 8 -0.002120501 0.000000258 -0.000137903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120501 RMS 0.000480270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007759840 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.92090 # 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 0.716674 -0.711070 -0.274025 2 6 0 0.716754 0.711199 -0.273483 3 6 0 1.910831 1.411073 -0.132938 4 6 0 3.108919 0.697319 0.025574 5 6 0 3.108839 -0.697688 0.025046 6 6 0 1.910671 -1.411186 -0.134009 7 6 0 -0.638819 -1.331933 -0.343375 8 6 0 -0.638669 1.332268 -0.342353 9 1 0 1.917358 2.499335 -0.129789 10 1 0 4.043584 1.241714 0.155915 11 1 0 4.043442 -1.242288 0.154976 12 1 0 1.917074 -2.499451 -0.131685 13 1 0 -0.867156 -1.717081 -1.357022 14 1 0 -0.866964 1.718221 -1.355703 15 1 0 -0.726064 2.221160 0.312496 16 1 0 -0.726316 -2.221318 0.310791 17 16 0 -1.718179 0.000040 0.147431 18 8 0 -2.913629 0.000421 -0.665166 19 8 0 -1.851133 -0.000505 1.586525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403562 0.000000 5 C 2.410826 2.792160 2.430444 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430444 1.403562 7 C 1.492528 2.452927 3.750877 4.277794 3.818762 8 C 2.452927 1.492528 2.559300 3.818762 4.277794 9 H 3.430619 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430619 3.910530 3.415342 2.165922 13 H 2.166438 3.095055 4.359007 4.852841 4.331029 14 H 3.095059 2.166439 3.050515 4.331029 4.852845 15 H 3.320161 2.169119 2.794256 4.136605 4.827917 16 H 2.169119 3.320163 4.510621 4.827920 4.136607 17 S 2.571345 2.571345 3.903760 4.878721 4.878721 18 O 3.719987 3.719987 5.054565 6.101956 6.101957 19 O 3.249644 3.249646 4.370524 5.246489 5.246485 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750877 2.664200 0.000000 9 H 3.910530 4.610670 2.817890 0.000000 10 H 3.416321 5.366362 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817890 4.610669 4.998787 4.312896 13 H 3.050517 1.108132 3.221845 5.199787 5.929486 14 H 4.359012 3.221846 1.108132 3.140932 5.159993 15 H 4.510618 3.614172 1.107517 2.694564 4.871690 16 H 2.794255 1.107517 3.614173 5.428415 5.896483 17 S 3.903758 1.783273 1.783273 4.420459 5.894042 18 O 5.054565 2.655838 2.655837 5.465312 7.114618 19 O 4.370518 2.639492 2.639494 4.836989 6.191723 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159994 3.140938 0.000000 14 H 5.929490 5.199793 3.435302 0.000000 15 H 5.896479 5.428411 4.279829 1.748053 0.000000 16 H 4.871691 2.694560 1.748053 4.279830 4.442478 17 S 5.894041 4.420456 2.436416 2.436416 2.438219 18 O 7.114618 5.465314 2.759806 2.759803 3.266947 19 O 6.191718 4.836979 3.546733 3.546733 2.797271 16 17 18 19 16 H 0.000000 17 S 2.438219 0.000000 18 O 3.266948 1.445480 0.000000 19 O 2.797270 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038421 0.6954323 0.6190030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0779746140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980648421620E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125728 -0.000003349 0.000595865 2 6 0.000125721 0.000002867 0.000595885 3 6 0.000211013 -0.000030379 -0.000122561 4 6 0.000301436 0.000011469 -0.000920577 5 6 0.000301450 -0.000010803 -0.000920657 6 6 0.000211033 0.000030443 -0.000122644 7 6 0.000129954 -0.000089540 0.001034869 8 6 0.000129961 0.000088716 0.001034882 9 1 0.000017185 -0.000002614 -0.000011246 10 1 0.000020955 -0.000003731 -0.000133090 11 1 0.000020956 0.000003832 -0.000133099 12 1 0.000017188 0.000002620 -0.000011261 13 1 0.000021082 -0.000063672 0.000125724 14 1 0.000021091 0.000063568 0.000125762 15 1 0.000019825 -0.000045068 0.000129671 16 1 0.000019833 0.000044972 0.000129713 17 16 -0.000493778 -0.000000024 0.000157180 18 8 0.000831324 0.000000447 -0.001400256 19 8 -0.002031959 0.000000246 -0.000154161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031959 RMS 0.000461132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008162022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.16522 # 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 0.717868 -0.710991 -0.267490 2 6 0 0.717949 0.711115 -0.266948 3 6 0 1.913067 1.410954 -0.134309 4 6 0 3.112299 0.697339 0.015459 5 6 0 3.112220 -0.697702 0.014931 6 6 0 1.912907 -1.411066 -0.135381 7 6 0 -0.637294 -1.332845 -0.331938 8 6 0 -0.637143 1.333171 -0.330917 9 1 0 1.919555 2.499225 -0.131282 10 1 0 4.047912 1.241750 0.138725 11 1 0 4.047770 -1.242312 0.137785 12 1 0 1.919272 -2.499340 -0.133180 13 1 0 -0.864817 -1.726351 -1.342675 14 1 0 -0.864624 1.727479 -1.341350 15 1 0 -0.723553 2.217143 0.330890 16 1 0 -0.723805 -2.217315 0.329189 17 16 0 -1.720030 0.000040 0.148017 18 8 0 -2.907068 0.000425 -0.676988 19 8 0 -1.867937 -0.000504 1.585674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822020 2.430364 1.403508 7 C 1.492421 2.453299 3.751244 4.278058 3.818714 8 C 2.453299 1.492421 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089472 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166072 3.098964 4.361132 4.851418 4.326434 14 H 3.098966 2.166073 3.045112 4.326435 4.851421 15 H 3.318090 2.168745 2.796089 4.138002 4.827971 16 H 2.168746 3.318092 4.509131 4.827973 4.138003 17 S 2.573239 2.573240 3.907657 4.884179 4.884178 18 O 3.716714 3.716713 5.051514 6.099013 6.099013 19 O 3.259662 3.259664 4.387089 5.268331 5.268328 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666017 0.000000 9 H 3.910299 4.611128 2.817134 0.000000 10 H 3.416257 5.366676 4.709422 2.486775 0.000000 11 H 2.158874 4.709423 5.366676 4.312864 2.484062 12 H 1.088294 2.817134 4.611128 4.998565 4.312864 13 H 3.045113 1.108243 3.230505 5.203431 5.927822 14 H 4.361136 3.230507 1.108243 3.132333 5.153597 15 H 4.509128 3.612367 1.107637 2.697998 4.873930 16 H 2.796089 1.107637 3.612368 5.426337 5.896667 17 S 3.907656 1.783048 1.783048 4.423857 5.900092 18 O 5.051515 2.654909 2.654908 5.462425 7.111822 19 O 4.387083 2.639480 2.639481 4.851976 6.215635 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153598 3.132338 0.000000 14 H 5.927826 5.203436 3.453830 0.000000 15 H 5.896663 5.426333 4.286247 1.748158 0.000000 16 H 4.873930 2.697995 1.748158 4.286249 4.434458 17 S 5.900091 4.423855 2.435976 2.435976 2.437612 18 O 7.111823 5.462427 2.756026 2.756025 3.270687 19 O 6.215630 4.851968 3.544013 3.544013 2.793216 16 17 18 19 16 H 0.000000 17 S 2.437612 0.000000 18 O 3.270688 1.445577 0.000000 19 O 2.793214 1.445246 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054519 0.6942380 0.6178449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0099848365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982991529552E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120193 -0.000003805 0.000569396 2 6 0.000120187 0.000003346 0.000569415 3 6 0.000196893 -0.000029676 -0.000119475 4 6 0.000276905 0.000011347 -0.000882759 5 6 0.000276917 -0.000010706 -0.000882827 6 6 0.000196908 0.000029741 -0.000119542 7 6 0.000123878 -0.000085261 0.000999349 8 6 0.000123885 0.000084468 0.000999367 9 1 0.000016008 -0.000002558 -0.000010939 10 1 0.000018272 -0.000003702 -0.000127426 11 1 0.000018272 0.000003799 -0.000127434 12 1 0.000016010 0.000002564 -0.000010950 13 1 0.000020104 -0.000060904 0.000123045 14 1 0.000020113 0.000060803 0.000123083 15 1 0.000019181 -0.000045130 0.000124525 16 1 0.000019189 0.000045038 0.000124566 17 16 -0.000462206 -0.000000025 0.000151644 18 8 0.000824299 0.000000428 -0.001333918 19 8 -0.001945007 0.000000236 -0.000169121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945007 RMS 0.000442389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008589810 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.40953 # 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 0.719051 -0.710914 -0.260984 2 6 0 0.719132 0.711032 -0.260442 3 6 0 1.915237 1.410837 -0.135701 4 6 0 3.115543 0.697360 0.005357 5 6 0 3.115463 -0.697715 0.004827 6 6 0 1.915077 -1.410949 -0.136774 7 6 0 -0.635774 -1.333745 -0.320436 8 6 0 -0.635623 1.334062 -0.319414 9 1 0 1.921685 2.499116 -0.132794 10 1 0 4.052045 1.241785 0.121578 11 1 0 4.051904 -1.242335 0.120636 12 1 0 1.921402 -2.499231 -0.134694 13 1 0 -0.862522 -1.735668 -1.328148 14 1 0 -0.862328 1.736784 -1.326817 15 1 0 -0.721028 2.212995 0.349394 16 1 0 -0.721280 -2.213182 0.347698 17 16 0 -1.721822 0.000040 0.148604 18 8 0 -2.900301 0.000428 -0.688740 19 8 0 -1.884697 -0.000502 1.584668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453667 3.751602 4.278306 3.818653 8 C 2.453667 1.492315 2.558619 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415228 2.165804 13 H 2.165719 3.102897 4.363299 4.850038 4.321868 14 H 3.102900 2.165719 3.039715 4.321868 4.850040 15 H 3.315967 2.168376 2.797976 4.139419 4.828005 16 H 2.168376 3.315968 4.507594 4.828007 4.139420 17 S 2.575089 2.575089 3.911442 4.889465 4.889465 18 O 3.713313 3.713313 5.048219 6.095725 6.095725 19 O 3.269652 3.269654 4.403526 5.289955 5.289953 6 7 8 9 10 6 C 0.000000 7 C 2.558619 0.000000 8 C 3.751601 2.667807 0.000000 9 H 3.910073 4.611576 2.816381 0.000000 10 H 3.416194 5.366971 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816381 4.611575 4.998347 4.312832 13 H 3.039716 1.108351 3.239178 5.207118 5.926206 14 H 4.363302 3.239179 1.108351 3.123711 5.147226 15 H 4.507592 3.610444 1.107756 2.701537 4.876206 16 H 2.797975 1.107756 3.610445 5.424195 5.896826 17 S 3.911440 1.782830 1.782830 4.427156 5.905947 18 O 5.048219 2.654007 2.654006 5.459310 7.108636 19 O 4.403522 2.639463 2.639464 4.866858 6.239296 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147227 3.123714 0.000000 14 H 5.926209 5.207123 3.472453 0.000000 15 H 5.896823 5.424191 4.292565 1.748264 0.000000 16 H 4.876206 2.701535 1.748264 4.292566 4.426177 17 S 5.905946 4.427154 2.435545 2.435545 2.437022 18 O 7.108636 5.459311 2.752348 2.752346 3.274508 19 O 6.239292 4.866851 3.541206 3.541207 2.789192 16 17 18 19 16 H 0.000000 17 S 2.437022 0.000000 18 O 3.274509 1.445669 0.000000 19 O 2.789191 1.445271 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069903 0.6930823 0.6167243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441093953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985240015045E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114750 -0.000004249 0.000543653 2 6 0.000114745 0.000003811 0.000543668 3 6 0.000183335 -0.000028989 -0.000116284 4 6 0.000253616 0.000011215 -0.000845709 5 6 0.000253625 -0.000010600 -0.000845767 6 6 0.000183348 0.000029054 -0.000116339 7 6 0.000117943 -0.000081077 0.000964032 8 6 0.000117950 0.000080315 0.000964055 9 1 0.000014882 -0.000002501 -0.000010620 10 1 0.000015738 -0.000003674 -0.000121890 11 1 0.000015738 0.000003766 -0.000121895 12 1 0.000014884 0.000002507 -0.000010630 13 1 0.000019170 -0.000058113 0.000120308 14 1 0.000019178 0.000058014 0.000120345 15 1 0.000018534 -0.000045142 0.000119392 16 1 0.000018541 0.000045053 0.000119432 17 16 -0.000432094 -0.000000026 0.000146084 18 8 0.000815798 0.000000408 -0.001269099 19 8 -0.001859681 0.000000227 -0.000182734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859681 RMS 0.000424039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009042508 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.65385 # 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 0.720223 -0.710838 -0.254507 2 6 0 0.720303 0.710951 -0.253965 3 6 0 1.917339 1.410723 -0.137113 4 6 0 3.118649 0.697381 -0.004734 5 6 0 3.118570 -0.697729 -0.005264 6 6 0 1.917179 -1.410834 -0.138186 7 6 0 -0.634260 -1.334631 -0.308868 8 6 0 -0.634109 1.334939 -0.307846 9 1 0 1.923745 2.499010 -0.134325 10 1 0 4.055986 1.241819 0.104473 11 1 0 4.055845 -1.242356 0.103530 12 1 0 1.923462 -2.499124 -0.136227 13 1 0 -0.860271 -1.745028 -1.313443 14 1 0 -0.860076 1.746131 -1.312106 15 1 0 -0.718492 2.208716 0.368005 16 1 0 -0.718743 -2.208916 0.366312 17 16 0 -1.723555 0.000040 0.149193 18 8 0 -2.893329 0.000432 -0.700420 19 8 0 -1.901410 -0.000500 1.583506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454030 3.751950 4.278539 3.818580 8 C 2.454030 1.492212 2.558277 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.165377 3.106854 4.365505 4.848700 4.317331 14 H 3.106856 2.165377 3.034327 4.317331 4.848702 15 H 3.313791 2.168012 2.799918 4.140860 4.828022 16 H 2.168012 3.313792 4.506013 4.828024 4.140861 17 S 2.576891 2.576892 3.915112 4.894580 4.894580 18 O 3.709785 3.709784 5.044677 6.092094 6.092094 19 O 3.279608 3.279610 4.419833 5.311360 5.311358 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751950 2.669570 0.000000 9 H 3.909852 4.612013 2.815633 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815633 4.612013 4.998135 4.312801 13 H 3.034328 1.108457 3.247856 5.210847 5.924637 14 H 4.365508 3.247857 1.108457 3.115069 5.140884 15 H 4.506011 3.608401 1.107872 2.705185 4.878522 16 H 2.799917 1.107872 3.608402 5.421988 5.896963 17 S 3.915111 1.782619 1.782619 4.430354 5.911608 18 O 5.044678 2.653131 2.653130 5.455966 7.105060 19 O 4.419829 2.639442 2.639443 4.881630 6.262704 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140884 3.115072 0.000000 14 H 5.924640 5.210851 3.491159 0.000000 15 H 5.896960 5.421985 4.298774 1.748371 0.000000 16 H 4.878522 2.705183 1.748371 4.298775 4.417632 17 S 5.911607 4.430352 2.435123 2.435123 2.436448 18 O 7.105061 5.455967 2.748773 2.748772 3.278409 19 O 6.262701 4.881624 3.538313 3.538314 2.785206 16 17 18 19 16 H 0.000000 17 S 2.436448 0.000000 18 O 3.278409 1.445757 0.000000 19 O 2.785205 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084589 0.6919650 0.6156411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803446731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987395729518E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109413 -0.000004709 0.000518605 2 6 0.000109409 0.000004293 0.000518622 3 6 0.000170341 -0.000028320 -0.000112992 4 6 0.000231536 0.000011083 -0.000809411 5 6 0.000231543 -0.000010492 -0.000809463 6 6 0.000170351 0.000028385 -0.000113034 7 6 0.000112096 -0.000076902 0.000928939 8 6 0.000112102 0.000076169 0.000928964 9 1 0.000013804 -0.000002448 -0.000010296 10 1 0.000013347 -0.000003645 -0.000116483 11 1 0.000013347 0.000003734 -0.000116487 12 1 0.000013805 0.000002454 -0.000010304 13 1 0.000018280 -0.000055324 0.000117565 14 1 0.000018287 0.000055229 0.000117600 15 1 0.000017887 -0.000045103 0.000114251 16 1 0.000017894 0.000045018 0.000114290 17 16 -0.000403392 -0.000000027 0.000140548 18 8 0.000805915 0.000000390 -0.001205768 19 8 -0.001775967 0.000000218 -0.000195145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775967 RMS 0.000406073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009536234 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.89816 # 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 0.721381 -0.710763 -0.248059 2 6 0 0.721462 0.710871 -0.247516 3 6 0 1.919373 1.410612 -0.138543 4 6 0 3.121620 0.697402 -0.014813 5 6 0 3.121541 -0.697743 -0.015343 6 6 0 1.919214 -1.410722 -0.139617 7 6 0 -0.632752 -1.335502 -0.297238 8 6 0 -0.632601 1.335801 -0.296216 9 1 0 1.925737 2.498907 -0.135874 10 1 0 4.059734 1.241853 0.087410 11 1 0 4.059594 -1.242377 0.086466 12 1 0 1.925454 -2.499019 -0.137776 13 1 0 -0.858063 -1.754425 -1.298559 14 1 0 -0.857866 1.755516 -1.297215 15 1 0 -0.715944 2.204302 0.386715 16 1 0 -0.716194 -2.204517 0.385027 17 16 0 -1.725228 0.000040 0.149782 18 8 0 -2.886154 0.000436 -0.712025 19 8 0 -1.918074 -0.000498 1.582186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430133 1.403344 7 C 1.492111 2.454386 3.752289 4.278758 3.818497 8 C 2.454386 1.492111 2.557935 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165047 3.110832 4.367751 4.847405 4.312826 14 H 3.110833 2.165047 3.028950 4.312826 4.847407 15 H 3.311562 2.167653 2.801917 4.142327 4.828023 16 H 2.167654 3.311563 4.504387 4.828025 4.142327 17 S 2.578646 2.578646 3.918669 4.899525 4.899524 18 O 3.706127 3.706127 5.040889 6.088120 6.088120 19 O 3.289528 3.289529 4.436005 5.332540 5.332538 6 7 8 9 10 6 C 0.000000 7 C 2.557935 0.000000 8 C 3.752289 2.671303 0.000000 9 H 3.909636 4.612440 2.814893 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814893 4.612439 4.997927 4.312770 13 H 3.028951 1.108560 3.256535 5.214615 5.923118 14 H 4.367753 3.256536 1.108560 3.106411 5.134572 15 H 4.504385 3.606234 1.107987 2.708943 4.880881 16 H 2.801916 1.107987 3.606235 5.419717 5.897079 17 S 3.918668 1.782415 1.782415 4.433450 5.917076 18 O 5.040890 2.652282 2.652281 5.452394 7.101097 19 O 4.436002 2.639417 2.639418 4.896288 6.285856 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134572 3.106414 0.000000 14 H 5.923120 5.214618 3.509941 0.000000 15 H 5.897077 5.419715 4.304866 1.748477 0.000000 16 H 4.880881 2.708941 1.748477 4.304866 4.408819 17 S 5.917075 4.433449 2.434710 2.434710 2.435890 18 O 7.101097 5.452395 2.745307 2.745306 3.282387 19 O 6.285853 4.896283 3.535333 3.535333 2.781260 16 17 18 19 16 H 0.000000 17 S 2.435890 0.000000 18 O 3.282387 1.445842 0.000000 19 O 2.781260 1.445328 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098594 0.6908862 0.6145951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8186942622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989460492239E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104180 -0.000005156 0.000494247 2 6 0.000104178 0.000004761 0.000494260 3 6 0.000157899 -0.000027669 -0.000109608 4 6 0.000210627 0.000010947 -0.000773869 5 6 0.000210632 -0.000010380 -0.000773912 6 6 0.000157908 0.000027733 -0.000109640 7 6 0.000106379 -0.000072799 0.000894080 8 6 0.000106386 0.000072095 0.000894108 9 1 0.000012773 -0.000002396 -0.000009965 10 1 0.000011095 -0.000003618 -0.000111201 11 1 0.000011095 0.000003703 -0.000111204 12 1 0.000012774 0.000002402 -0.000009971 13 1 0.000017433 -0.000052529 0.000114793 14 1 0.000017439 0.000052437 0.000114828 15 1 0.000017240 -0.000045014 0.000109118 16 1 0.000017246 0.000044932 0.000109156 17 16 -0.000376066 -0.000000027 0.000135030 18 8 0.000794678 0.000000371 -0.001143943 19 8 -0.001693896 0.000000210 -0.000206308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693896 RMS 0.000388487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010066878 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14248 # 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 0.722526 -0.710690 -0.241638 2 6 0 0.722607 0.710793 -0.241095 3 6 0 1.921338 1.410504 -0.139991 4 6 0 3.124454 0.697423 -0.024878 5 6 0 3.124375 -0.697757 -0.025409 6 6 0 1.921179 -1.410613 -0.141066 7 6 0 -0.631251 -1.336357 -0.285546 8 6 0 -0.631100 1.336646 -0.284523 9 1 0 1.927659 2.498806 -0.137439 10 1 0 4.063292 1.241885 0.070388 11 1 0 4.063151 -1.242397 0.069443 12 1 0 1.927376 -2.498918 -0.139343 13 1 0 -0.855897 -1.763855 -1.283498 14 1 0 -0.855698 1.764934 -1.282148 15 1 0 -0.713386 2.199753 0.405521 16 1 0 -0.713636 -2.199983 0.403837 17 16 0 -1.726843 0.000040 0.150371 18 8 0 -2.878775 0.000440 -0.723553 19 8 0 -1.934684 -0.000496 1.580709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792673 2.411597 1.403290 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821117 2.430059 1.403290 7 C 1.492013 2.454736 3.752618 4.278964 3.818404 8 C 2.454736 1.492013 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396949 2.158855 1.089464 2.157070 11 H 3.396949 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.164729 3.114829 4.370034 4.846154 4.308354 14 H 3.114830 2.164729 3.023587 4.308355 4.846155 15 H 3.309280 2.167300 2.803974 4.143822 4.828010 16 H 2.167301 3.309281 4.502716 4.828011 4.143822 17 S 2.580352 2.580352 3.922110 4.904298 4.904297 18 O 3.702339 3.702339 5.036855 6.083805 6.083806 19 O 3.299407 3.299409 4.452038 5.353492 5.353491 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752618 2.673004 0.000000 9 H 3.909426 4.612855 2.814160 0.000000 10 H 3.416008 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312741 2.484283 12 H 1.088324 2.814160 4.612855 4.997724 4.312741 13 H 3.023588 1.108661 3.265210 5.218420 5.921647 14 H 4.370036 3.265210 1.108661 3.097742 5.128294 15 H 4.502714 3.603942 1.108100 2.712813 4.883286 16 H 2.803974 1.108100 3.603942 5.417382 5.897176 17 S 3.922109 1.782218 1.782218 4.436445 5.922351 18 O 5.036856 2.651460 2.651459 5.448593 7.096747 19 O 4.452035 2.639388 2.639389 4.910828 6.308748 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128294 3.097744 0.000000 14 H 5.921649 5.218423 3.528789 0.000000 15 H 5.897174 5.417380 4.310833 1.748584 0.000000 16 H 4.883286 2.712812 1.748584 4.310834 4.399736 17 S 5.922350 4.436444 2.434308 2.434308 2.435351 18 O 7.096747 5.448594 2.741954 2.741953 3.286441 19 O 6.308746 4.910824 3.532266 3.532266 2.777361 16 17 18 19 16 H 0.000000 17 S 2.435351 0.000000 18 O 3.286441 1.445922 0.000000 19 O 2.777360 1.445360 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111936 0.6898456 0.6135863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591588070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991436111869E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099063 -0.000005601 0.000470563 2 6 0.000099061 0.000005225 0.000470575 3 6 0.000146001 -0.000027036 -0.000106143 4 6 0.000190858 0.000010805 -0.000739071 5 6 0.000190862 -0.000010262 -0.000739108 6 6 0.000146008 0.000027099 -0.000106165 7 6 0.000100787 -0.000068770 0.000859469 8 6 0.000100793 0.000068095 0.000859499 9 1 0.000011789 -0.000002346 -0.000009627 10 1 0.000008977 -0.000003592 -0.000106043 11 1 0.000008977 0.000003672 -0.000106046 12 1 0.000011790 0.000002352 -0.000009632 13 1 0.000016626 -0.000049733 0.000111992 14 1 0.000016632 0.000049643 0.000112025 15 1 0.000016592 -0.000044873 0.000103999 16 1 0.000016598 0.000044794 0.000104036 17 16 -0.000350093 -0.000000027 0.000129548 18 8 0.000782147 0.000000352 -0.001083618 19 8 -0.001613469 0.000000202 -0.000216252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613469 RMS 0.000371276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010638140 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38679 # 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 0.723657 -0.710618 -0.235244 2 6 0 0.723738 0.710716 -0.234701 3 6 0 1.923234 1.410398 -0.141457 4 6 0 3.127153 0.697445 -0.034931 5 6 0 3.127074 -0.697770 -0.035462 6 6 0 1.923075 -1.410506 -0.142532 7 6 0 -0.629757 -1.337195 -0.273794 8 6 0 -0.629606 1.337475 -0.272771 9 1 0 1.929510 2.498708 -0.139020 10 1 0 4.066659 1.241917 0.053409 11 1 0 4.066519 -1.242416 0.052463 12 1 0 1.929228 -2.498819 -0.140925 13 1 0 -0.853772 -1.773313 -1.268261 14 1 0 -0.853572 1.774380 -1.266903 15 1 0 -0.710819 2.195067 0.424415 16 1 0 -0.711068 -2.195312 0.422735 17 16 0 -1.728398 0.000040 0.150960 18 8 0 -2.871193 0.000444 -0.735002 19 8 0 -1.951238 -0.000494 1.579074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411740 1.403235 0.000000 5 C 2.411740 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279157 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164423 3.118843 4.372353 4.844947 4.303919 14 H 3.118844 2.164424 3.018239 4.303919 4.844948 15 H 3.306944 2.166954 2.806093 4.145347 4.827983 16 H 2.166954 3.306945 4.501000 4.827984 4.145347 17 S 2.582008 2.582008 3.925435 4.908900 4.908900 18 O 3.698421 3.698421 5.032575 6.079150 6.079150 19 O 3.309243 3.309244 4.467928 5.374214 5.374213 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674669 0.000000 9 H 3.909221 4.613259 2.813437 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813437 4.613259 4.997527 4.312712 13 H 3.018240 1.108759 3.273874 5.222261 5.920225 14 H 4.372355 3.273875 1.108759 3.089065 5.122053 15 H 4.500999 3.601519 1.108210 2.716799 4.885739 16 H 2.806093 1.108210 3.601520 5.414983 5.897255 17 S 3.925434 1.782028 1.782028 4.439338 5.927433 18 O 5.032575 2.650665 2.650665 5.444564 7.092013 19 O 4.467926 2.639356 2.639356 4.925248 6.331377 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122053 3.089066 0.000000 14 H 5.920227 5.222263 3.547694 0.000000 15 H 5.897254 5.414981 4.316669 1.748690 0.000000 16 H 4.885739 2.716798 1.748690 4.316670 4.390379 17 S 5.927433 4.439337 2.433915 2.433915 2.434828 18 O 7.092013 5.444565 2.738717 2.738716 3.290568 19 O 6.331375 4.925244 3.529112 3.529112 2.773511 16 17 18 19 16 H 0.000000 17 S 2.434828 0.000000 18 O 3.290568 1.445998 0.000000 19 O 2.773511 1.445395 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124631 0.6888431 0.6126144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017384810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993324357595E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094064 -0.000006036 0.000447536 2 6 0.000094063 0.000005679 0.000447547 3 6 0.000134646 -0.000026422 -0.000102604 4 6 0.000172193 0.000010662 -0.000705007 5 6 0.000172196 -0.000010144 -0.000705039 6 6 0.000134652 0.000026484 -0.000102618 7 6 0.000095315 -0.000064821 0.000825120 8 6 0.000095322 0.000064174 0.000825150 9 1 0.000010852 -0.000002297 -0.000009285 10 1 0.000006988 -0.000003565 -0.000101008 11 1 0.000006988 0.000003643 -0.000101009 12 1 0.000010853 0.000002303 -0.000009288 13 1 0.000015859 -0.000046938 0.000109161 14 1 0.000015864 0.000046851 0.000109193 15 1 0.000015944 -0.000044678 0.000098896 16 1 0.000015950 0.000044603 0.000098933 17 16 -0.000325442 -0.000000027 0.000124108 18 8 0.000768382 0.000000333 -0.001024780 19 8 -0.001534691 0.000000196 -0.000225007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534691 RMS 0.000354432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011254583 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63111 # 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 0.724773 -0.710548 -0.228876 2 6 0 0.724854 0.710641 -0.228334 3 6 0 1.925060 1.410296 -0.142939 4 6 0 3.129715 0.697466 -0.044970 5 6 0 3.129637 -0.697784 -0.045501 6 6 0 1.924901 -1.410403 -0.144015 7 6 0 -0.628271 -1.338013 -0.261985 8 6 0 -0.628120 1.338284 -0.260961 9 1 0 1.931291 2.498613 -0.140616 10 1 0 4.069838 1.241947 0.036471 11 1 0 4.069698 -1.242434 0.035525 12 1 0 1.931009 -2.498722 -0.142522 13 1 0 -0.851687 -1.782795 -1.252848 14 1 0 -0.851487 1.783849 -1.251484 15 1 0 -0.708244 2.190244 0.443393 16 1 0 -0.708492 -2.190503 0.441718 17 16 0 -1.729894 0.000040 0.151549 18 8 0 -2.863411 0.000447 -0.746370 19 8 0 -1.967733 -0.000493 1.577278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792861 2.411878 1.403181 0.000000 5 C 2.411878 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403181 7 C 1.491823 2.455415 3.753248 4.279337 3.818197 8 C 2.455415 1.491823 2.556921 3.818196 4.279337 9 H 3.429604 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414972 2.165525 13 H 2.164130 3.122873 4.374706 4.843783 4.299520 14 H 3.122874 2.164131 3.012910 4.299521 4.843784 15 H 3.304555 2.166613 2.808274 4.146905 4.827945 16 H 2.166613 3.304555 4.499241 4.827946 4.146905 17 S 2.583612 2.583612 3.928643 4.913332 4.913331 18 O 3.694372 3.694371 5.028047 6.074155 6.074155 19 O 3.319031 3.319031 4.483672 5.394702 5.394702 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676298 0.000000 9 H 3.909022 4.613652 2.812726 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312683 2.484382 12 H 1.088337 2.812726 4.613652 4.997335 4.312683 13 H 3.012911 1.108853 3.282523 5.226134 5.918853 14 H 4.374708 3.282524 1.108853 3.080384 5.115850 15 H 4.499240 3.598966 1.108319 2.720902 4.888243 16 H 2.808273 1.108319 3.598966 5.412520 5.897320 17 S 3.928643 1.781845 1.781845 4.442128 5.932324 18 O 5.028048 2.649898 2.649898 5.440306 7.086897 19 O 4.483670 2.639320 2.639320 4.939542 6.353740 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115850 3.080385 0.000000 14 H 5.918855 5.226136 3.566645 0.000000 15 H 5.897318 5.412518 4.322366 1.748795 0.000000 16 H 4.888244 2.720901 1.748795 4.322367 4.380747 17 S 5.932324 4.442128 2.433532 2.433532 2.434324 18 O 7.086897 5.440307 2.735600 2.735599 3.294767 19 O 6.353738 4.939539 3.525872 3.525872 2.769717 16 17 18 19 16 H 0.000000 17 S 2.434324 0.000000 18 O 3.294767 1.446070 0.000000 19 O 2.769716 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136695 0.6878786 0.6116793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464334878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995126965069E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089197 -0.000006481 0.000425147 2 6 0.000089196 0.000006142 0.000425159 3 6 0.000123808 -0.000025828 -0.000099004 4 6 0.000154607 0.000010507 -0.000671671 5 6 0.000154607 -0.000010013 -0.000671686 6 6 0.000123813 0.000025889 -0.000099001 7 6 0.000089963 -0.000060949 0.000791044 8 6 0.000089969 0.000060330 0.000791077 9 1 0.000009961 -0.000002250 -0.000008940 10 1 0.000005124 -0.000003540 -0.000096093 11 1 0.000005124 0.000003614 -0.000096090 12 1 0.000009961 0.000002255 -0.000008939 13 1 0.000015131 -0.000044147 0.000106301 14 1 0.000015134 0.000044067 0.000106334 15 1 0.000015299 -0.000044430 0.000093816 16 1 0.000015303 0.000044356 0.000093848 17 16 -0.000302091 -0.000000025 0.000118684 18 8 0.000753454 0.000000319 -0.000967398 19 8 -0.001457561 0.000000182 -0.000232588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457561 RMS 0.000337947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011921484 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87542 # 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 0.725874 -0.710480 -0.222535 2 6 0 0.725954 0.710568 -0.221992 3 6 0 1.926816 1.410196 -0.144437 4 6 0 3.132143 0.697487 -0.054995 5 6 0 3.132064 -0.697798 -0.055527 6 6 0 1.926657 -1.410303 -0.145513 7 6 0 -0.626791 -1.338813 -0.250119 8 6 0 -0.626640 1.339074 -0.249095 9 1 0 1.933001 2.498520 -0.142227 10 1 0 4.072829 1.241977 0.019574 11 1 0 4.072688 -1.242451 0.018628 12 1 0 1.932718 -2.498629 -0.144132 13 1 0 -0.849643 -1.792295 -1.237261 14 1 0 -0.849442 1.793337 -1.235890 15 1 0 -0.705663 2.185281 0.462449 16 1 0 -0.705910 -2.185555 0.460777 17 16 0 -1.731331 0.000039 0.152138 18 8 0 -2.855429 0.000451 -0.757653 19 8 0 -1.984165 -0.000491 1.575323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753549 4.279507 3.818084 8 C 2.455743 1.491733 2.556590 3.818084 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163850 3.126916 4.377092 4.842663 4.295162 14 H 3.126917 2.163850 3.007602 4.295162 4.842664 15 H 3.302110 2.166279 2.810518 4.148498 4.827897 16 H 2.166280 3.302111 4.497439 4.827898 4.148498 17 S 2.585164 2.585165 3.931735 4.917593 4.917593 18 O 3.690190 3.690190 5.023273 6.068822 6.068822 19 O 3.328767 3.328768 4.499265 5.414954 5.414953 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753549 2.677887 0.000000 9 H 3.908829 4.614033 2.812027 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812027 4.614033 4.997149 4.312656 13 H 3.007603 1.108945 3.291151 5.230038 5.917531 14 H 4.377094 3.291152 1.108945 3.071704 5.109690 15 H 4.497438 3.596277 1.108425 2.725123 4.890802 16 H 2.810518 1.108425 3.596278 5.409993 5.897371 17 S 3.931734 1.781669 1.781669 4.444815 5.937024 18 O 5.023274 2.649159 2.649159 5.435821 7.081400 19 O 4.499264 2.639281 2.639282 4.953708 6.375834 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109690 3.071705 0.000000 14 H 5.917532 5.230040 3.585633 0.000000 15 H 5.897369 5.409992 4.327916 1.748899 0.000000 16 H 4.890802 2.725122 1.748899 4.327917 4.370836 17 S 5.937024 4.444815 2.433160 2.433160 2.433838 18 O 7.081400 5.435822 2.732606 2.732606 3.299034 19 O 6.375833 4.953706 3.522546 3.522546 2.765982 16 17 18 19 16 H 0.000000 17 S 2.433839 0.000000 18 O 3.299034 1.446138 0.000000 19 O 2.765982 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148145 0.6869521 0.6107810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932450036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996845633679E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084421 -0.000006847 0.000403368 2 6 0.000084421 0.000006528 0.000403373 3 6 0.000113549 -0.000025256 -0.000095325 4 6 0.000138021 0.000010411 -0.000639041 5 6 0.000138022 -0.000009939 -0.000639067 6 6 0.000113553 0.000025315 -0.000095326 7 6 0.000084748 -0.000057200 0.000757246 8 6 0.000084754 0.000056612 0.000757283 9 1 0.000009115 -0.000002203 -0.000008589 10 1 0.000003381 -0.000003516 -0.000091290 11 1 0.000003381 0.000003585 -0.000091292 12 1 0.000009115 0.000002209 -0.000008592 13 1 0.000014458 -0.000041364 0.000103413 14 1 0.000014464 0.000041278 0.000103442 15 1 0.000014653 -0.000044122 0.000088759 16 1 0.000014659 0.000044056 0.000088798 17 16 -0.000279994 -0.000000029 0.000113296 18 8 0.000737354 0.000000298 -0.000911518 19 8 -0.001382077 0.000000185 -0.000238940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382077 RMS 0.000321815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012638476 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11974 # 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 0.726958 -0.710414 -0.216218 2 6 0 0.727039 0.710497 -0.215676 3 6 0 1.928500 1.410100 -0.145951 4 6 0 3.134436 0.697507 -0.065007 5 6 0 3.134357 -0.697811 -0.065539 6 6 0 1.928341 -1.410205 -0.147027 7 6 0 -0.625320 -1.339591 -0.238198 8 6 0 -0.625169 1.339843 -0.237174 9 1 0 1.934639 2.498431 -0.143851 10 1 0 4.075632 1.242006 0.002718 11 1 0 4.075492 -1.242467 0.001771 12 1 0 1.934356 -2.498538 -0.145757 13 1 0 -0.847638 -1.801808 -1.221502 14 1 0 -0.847435 1.802838 -1.220123 15 1 0 -0.703076 2.180179 0.481576 16 1 0 -0.703322 -2.180467 0.479909 17 16 0 -1.732709 0.000039 0.152726 18 8 0 -2.847247 0.000455 -0.768851 19 8 0 -2.000532 -0.000489 1.573207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820305 2.429783 1.403076 7 C 1.491645 2.456062 3.753839 4.279665 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279665 9 H 3.429346 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908642 3.414882 2.165422 13 H 2.163583 3.130969 4.379510 4.841587 4.290844 14 H 3.130970 2.163583 3.002316 4.290844 4.841588 15 H 3.299612 2.165953 2.812828 4.150128 4.827841 16 H 2.165953 3.299613 4.495593 4.827842 4.150128 17 S 2.586663 2.586664 3.934708 4.921683 4.921683 18 O 3.685876 3.685876 5.018253 6.063152 6.063152 19 O 3.338449 3.338449 4.514705 5.434965 5.434964 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753839 2.679434 0.000000 9 H 3.908642 4.614401 2.811343 0.000000 10 H 3.415774 5.368579 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368579 4.312630 2.484473 12 H 1.088350 2.811343 4.614401 4.996969 4.312630 13 H 3.002317 1.109034 3.299753 5.233971 5.916258 14 H 4.379511 3.299753 1.109034 3.063029 5.103574 15 H 4.495593 3.593452 1.108528 2.729465 4.893416 16 H 2.812828 1.108528 3.593453 5.407402 5.897410 17 S 3.934708 1.781499 1.781500 4.447399 5.941533 18 O 5.018253 2.648448 2.648447 5.431109 7.075523 19 O 4.514703 2.639240 2.639241 4.967742 6.397656 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103574 3.063030 0.000000 14 H 5.916259 5.233972 3.604646 0.000000 15 H 5.897409 5.407401 4.333312 1.749002 0.000000 16 H 4.893417 2.729464 1.749002 4.333313 4.360647 17 S 5.941533 4.447398 2.432798 2.432798 2.433371 18 O 7.075524 5.431109 2.729741 2.729740 3.303368 19 O 6.397655 4.967740 3.519135 3.519135 2.762311 16 17 18 19 16 H 0.000000 17 S 2.433371 0.000000 18 O 3.303368 1.446202 0.000000 19 O 2.762311 1.445509 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158997 0.6860632 0.6099192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421721601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998482023220E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079828 -0.000007308 0.000382202 2 6 0.000079828 0.000007003 0.000382217 3 6 0.000103714 -0.000024703 -0.000091613 4 6 0.000122496 0.000010227 -0.000607110 5 6 0.000122495 -0.000009778 -0.000607119 6 6 0.000103718 0.000024760 -0.000091606 7 6 0.000079643 -0.000053517 0.000723739 8 6 0.000079647 0.000052951 0.000723769 9 1 0.000008313 -0.000002160 -0.000008239 10 1 0.000001753 -0.000003491 -0.000086608 11 1 0.000001753 0.000003558 -0.000086605 12 1 0.000008314 0.000002166 -0.000008237 13 1 0.000013802 -0.000038593 0.000100497 14 1 0.000013806 0.000038519 0.000100526 15 1 0.000014011 -0.000043763 0.000083735 16 1 0.000014015 0.000043696 0.000083764 17 16 -0.000259055 -0.000000024 0.000107958 18 8 0.000720152 0.000000282 -0.000857080 19 8 -0.001308233 0.000000173 -0.000244189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308233 RMS 0.000306025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013420068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36405 # 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 0.728026 -0.710350 -0.209926 2 6 0 0.728106 0.710428 -0.209384 3 6 0 1.930112 1.410007 -0.147479 4 6 0 3.136594 0.697528 -0.075005 5 6 0 3.136515 -0.697824 -0.075537 6 6 0 1.929953 -1.410111 -0.148554 7 6 0 -0.623858 -1.340347 -0.226225 8 6 0 -0.623706 1.340590 -0.225200 9 1 0 1.936205 2.498344 -0.145488 10 1 0 4.078250 1.242033 -0.014097 11 1 0 4.078110 -1.242482 -0.015044 12 1 0 1.935923 -2.498451 -0.147394 13 1 0 -0.845670 -1.811330 -1.205572 14 1 0 -0.845466 1.812347 -1.204186 15 1 0 -0.700484 2.174936 0.500769 16 1 0 -0.700730 -2.175239 0.499106 17 16 0 -1.734028 0.000039 0.153312 18 8 0 -2.838868 0.000459 -0.779961 19 8 0 -2.016831 -0.000487 1.570929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279813 3.817845 8 C 2.456373 1.491560 2.555944 3.817845 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882544 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135032 4.381956 4.840555 4.286569 14 H 3.135032 2.163328 2.997056 4.286569 4.840556 15 H 3.297060 2.165634 2.815205 4.151797 4.827778 16 H 2.165634 3.297060 4.493706 4.827779 4.151797 17 S 2.588108 2.588108 3.937564 4.925604 4.925604 18 O 3.681429 3.681429 5.012986 6.057146 6.057146 19 O 3.348073 3.348073 4.529987 5.454733 5.454732 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754119 2.680937 0.000000 9 H 3.908462 4.614758 2.810675 0.000000 10 H 3.415718 5.368753 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368753 4.312604 2.484516 12 H 1.088356 2.810675 4.614758 4.996795 4.312604 13 H 2.997056 1.109119 3.308322 5.237928 5.915034 14 H 4.381957 3.308322 1.109119 3.054362 5.097504 15 H 4.493705 3.590488 1.108629 2.733929 4.896090 16 H 2.815205 1.108629 3.590489 5.404749 5.897439 17 S 3.937563 1.781337 1.781337 4.449878 5.945852 18 O 5.012987 2.647764 2.647764 5.426169 7.069270 19 O 4.529986 2.639197 2.639198 4.981640 6.419204 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097505 3.054363 0.000000 14 H 5.915035 5.237930 3.623677 0.000000 15 H 5.897438 5.404748 4.338547 1.749104 0.000000 16 H 4.896090 2.733928 1.749104 4.338548 4.350176 17 S 5.945852 4.449878 2.432448 2.432448 2.432923 18 O 7.069271 5.426169 2.727006 2.727005 3.307765 19 O 6.419203 4.981638 3.515640 3.515640 2.758709 16 17 18 19 16 H 0.000000 17 S 2.432923 0.000000 18 O 3.307765 1.446261 0.000000 19 O 2.758709 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169266 0.6852121 0.6090938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932142401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003775107 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075328 -0.000007650 0.000361615 2 6 0.000075328 0.000007366 0.000361619 3 6 0.000094486 -0.000024171 -0.000087827 4 6 0.000107889 0.000010135 -0.000575851 5 6 0.000107890 -0.000009709 -0.000575875 6 6 0.000094489 0.000024227 -0.000087822 7 6 0.000074673 -0.000049970 0.000690511 8 6 0.000074679 0.000049435 0.000690547 9 1 0.000007554 -0.000002118 -0.000007881 10 1 0.000000238 -0.000003467 -0.000082038 11 1 0.000000238 0.000003530 -0.000082039 12 1 0.000007554 0.000002124 -0.000007884 13 1 0.000013171 -0.000035840 0.000097550 14 1 0.000013176 0.000035758 0.000097575 15 1 0.000013369 -0.000043342 0.000078736 16 1 0.000013376 0.000043284 0.000078775 17 16 -0.000239335 -0.000000027 0.000102705 18 8 0.000701899 0.000000262 -0.000804092 19 8 -0.001236003 0.000000175 -0.000248327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236003 RMS 0.000290569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014263276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60837 # 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 0.729076 -0.710288 -0.203657 2 6 0 0.729156 0.710361 -0.203115 3 6 0 1.931652 1.409917 -0.149020 4 6 0 3.138617 0.697548 -0.084988 5 6 0 3.138538 -0.697837 -0.085520 6 6 0 1.931493 -1.410021 -0.150096 7 6 0 -0.622403 -1.341080 -0.214201 8 6 0 -0.622252 1.341314 -0.213176 9 1 0 1.937698 2.498261 -0.147136 10 1 0 4.080683 1.242060 -0.030872 11 1 0 4.080543 -1.242497 -0.031820 12 1 0 1.937416 -2.498366 -0.149042 13 1 0 -0.843740 -1.820854 -1.189472 14 1 0 -0.843535 1.821858 -1.188080 15 1 0 -0.697890 2.169552 0.520021 16 1 0 -0.698135 -2.169870 0.518362 17 16 0 -1.735288 0.000039 0.153898 18 8 0 -2.830292 0.000462 -0.790981 19 8 0 -2.033058 -0.000485 1.568490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279950 3.817722 8 C 2.456674 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 1.088362 2.165325 3.414800 10 H 3.882626 3.397809 2.158812 1.089454 2.157272 11 H 3.397809 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414800 2.165325 13 H 2.163085 3.139101 4.384430 4.839566 4.282338 14 H 3.139101 2.163086 2.991823 4.282338 4.839567 15 H 3.294453 2.165323 2.817650 4.153506 4.827710 16 H 2.165323 3.294453 4.491777 4.827710 4.153507 17 S 2.589498 2.589498 3.940300 4.929354 4.929354 18 O 3.676849 3.676849 5.007474 6.050805 6.050805 19 O 3.357635 3.357635 4.545107 5.474255 5.474254 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754389 2.682394 0.000000 9 H 3.908288 4.615101 2.810024 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368915 4.312580 2.484557 12 H 1.088362 2.810024 4.615101 4.996628 4.312580 13 H 2.991823 1.109201 3.316854 5.241910 5.913860 14 H 4.384431 3.316854 1.109201 3.045709 5.091484 15 H 4.491776 3.587383 1.108728 2.738517 4.898825 16 H 2.817650 1.108728 3.587383 5.402032 5.897459 17 S 3.940300 1.781182 1.781182 4.452254 5.949981 18 O 5.007474 2.647109 2.647109 5.421003 7.062642 19 O 4.545107 2.639153 2.639153 4.995399 6.440474 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091484 3.045709 0.000000 14 H 5.913860 5.241911 3.642713 0.000000 15 H 5.897459 5.402032 4.343614 1.749203 0.000000 16 H 4.898825 2.738516 1.749203 4.343614 4.339423 17 S 5.949981 4.452253 2.432109 2.432109 2.432494 18 O 7.062642 5.421003 2.724404 2.724404 3.312223 19 O 6.440474 4.995398 3.512062 3.512062 2.755181 16 17 18 19 16 H 0.000000 17 S 2.432494 0.000000 18 O 3.312223 1.446316 0.000000 19 O 2.755181 1.445593 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178970 0.6843985 0.6083048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463715155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151438967 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070989 -0.000008058 0.000341599 2 6 0.000070988 0.000007786 0.000341609 3 6 0.000085687 -0.000023661 -0.000084019 4 6 0.000094266 0.000009983 -0.000545269 5 6 0.000094266 -0.000009577 -0.000545285 6 6 0.000085689 0.000023715 -0.000084017 7 6 0.000069817 -0.000046515 0.000657585 8 6 0.000069822 0.000046002 0.000657611 9 1 0.000006838 -0.000002078 -0.000007526 10 1 -0.000001173 -0.000003445 -0.000077572 11 1 -0.000001173 0.000003505 -0.000077570 12 1 0.000006838 0.000002083 -0.000007527 13 1 0.000012577 -0.000033101 0.000094577 14 1 0.000012580 0.000033028 0.000094599 15 1 0.000012733 -0.000042867 0.000073780 16 1 0.000012738 0.000042811 0.000073812 17 16 -0.000220689 -0.000000025 0.000097504 18 8 0.000682594 0.000000243 -0.000752538 19 8 -0.001165388 0.000000171 -0.000251355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165388 RMS 0.000275438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015180890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85268 # 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 0.730108 -0.710228 -0.197411 2 6 0 0.730188 0.710296 -0.196869 3 6 0 1.933119 1.409831 -0.150573 4 6 0 3.140506 0.697568 -0.094957 5 6 0 3.140428 -0.697850 -0.095490 6 6 0 1.932960 -1.409934 -0.151650 7 6 0 -0.620958 -1.341789 -0.202128 8 6 0 -0.620806 1.342013 -0.201102 9 1 0 1.939119 2.498181 -0.148795 10 1 0 4.082932 1.242086 -0.047609 11 1 0 4.082791 -1.242510 -0.048557 12 1 0 1.938838 -2.498285 -0.150702 13 1 0 -0.841846 -1.830376 -1.173206 14 1 0 -0.841639 1.831368 -1.171806 15 1 0 -0.695294 2.164026 0.539327 16 1 0 -0.695538 -2.164360 0.537672 17 16 0 -1.736489 0.000039 0.154481 18 8 0 -2.821521 0.000466 -0.801909 19 8 0 -2.049211 -0.000483 1.565888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754648 4.280079 3.817597 8 C 2.456965 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165279 13 H 2.162856 3.143174 4.386930 4.838621 4.278152 14 H 3.143174 2.162856 2.986619 4.278153 4.838621 15 H 3.291791 2.165021 2.820164 4.155259 4.827637 16 H 2.165021 3.291792 4.489806 4.827638 4.155259 17 S 2.590832 2.590832 3.942917 4.932935 4.932935 18 O 3.672135 3.672135 5.001715 6.044130 6.044130 19 O 3.367132 3.367132 4.560064 5.493528 5.493528 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683803 0.000000 9 H 3.908121 4.615432 2.809391 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312557 2.484596 12 H 1.088368 2.809391 4.615432 4.996466 4.312557 13 H 2.986619 1.109280 3.325342 5.245912 5.912734 14 H 4.386930 3.325342 1.109280 3.037073 5.085516 15 H 4.489806 3.584135 1.108823 2.743229 4.901623 16 H 2.820164 1.108823 3.584135 5.399254 5.897474 17 S 3.942917 1.781034 1.781034 4.454524 5.953921 18 O 5.001715 2.646482 2.646482 5.415611 7.055640 19 O 4.560063 2.639108 2.639108 5.009016 6.461464 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085516 3.037074 0.000000 14 H 5.912735 5.245913 3.661744 0.000000 15 H 5.897473 5.399253 4.348505 1.749301 0.000000 16 H 4.901623 2.743228 1.749301 4.348505 4.328386 17 S 5.953921 4.454524 2.431781 2.431781 2.432085 18 O 7.055640 5.415611 2.721941 2.721940 3.316738 19 O 6.461464 5.009015 3.508401 3.508401 2.751731 16 17 18 19 16 H 0.000000 17 S 2.432085 0.000000 18 O 3.316738 1.446367 0.000000 19 O 2.751731 1.445637 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188122 0.6836223 0.6075520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016434529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291346393 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066781 -0.000008428 0.000322126 2 6 0.000066781 0.000008173 0.000322136 3 6 0.000077394 -0.000023172 -0.000080181 4 6 0.000081545 0.000009850 -0.000515334 5 6 0.000081545 -0.000009466 -0.000515348 6 6 0.000077397 0.000023225 -0.000080173 7 6 0.000065089 -0.000043186 0.000624947 8 6 0.000065093 0.000042700 0.000624973 9 1 0.000006163 -0.000002039 -0.000007167 10 1 -0.000002480 -0.000003424 -0.000073206 11 1 -0.000002480 0.000003481 -0.000073205 12 1 0.000006163 0.000002044 -0.000007167 13 1 0.000012010 -0.000030384 0.000091573 14 1 0.000012013 0.000030313 0.000091595 15 1 0.000012098 -0.000042333 0.000068859 16 1 0.000012103 0.000042280 0.000068891 17 16 -0.000203145 -0.000000024 0.000092380 18 8 0.000662291 0.000000227 -0.000702400 19 8 -0.001096362 0.000000165 -0.000253298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096362 RMS 0.000260621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016180527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.09700 # 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 0.731122 -0.710170 -0.191187 2 6 0 0.731202 0.710234 -0.190644 3 6 0 1.934513 1.409749 -0.152139 4 6 0 3.142262 0.697588 -0.104912 5 6 0 3.142183 -0.697862 -0.105445 6 6 0 1.934354 -1.409850 -0.153215 7 6 0 -0.619521 -1.342473 -0.190008 8 6 0 -0.619370 1.342688 -0.188982 9 1 0 1.940468 2.498104 -0.150464 10 1 0 4.084997 1.242111 -0.064306 11 1 0 4.084857 -1.242522 -0.065255 12 1 0 1.940186 -2.498207 -0.152371 13 1 0 -0.839987 -1.839891 -1.156775 14 1 0 -0.839780 1.840869 -1.155368 15 1 0 -0.692697 2.158359 0.558679 16 1 0 -0.692941 -2.158708 0.557029 17 16 0 -1.737631 0.000039 0.155063 18 8 0 -2.812556 0.000469 -0.812742 19 8 0 -2.065287 -0.000481 1.563124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491323 2.555029 3.817472 4.280198 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147249 4.389453 4.837718 4.274015 14 H 3.147250 2.162640 2.981448 4.274015 4.837718 15 H 3.289076 2.164727 2.822749 4.157056 4.827563 16 H 2.164727 3.289076 4.487796 4.827563 4.157056 17 S 2.592108 2.592108 3.945414 4.936346 4.936346 18 O 3.667287 3.667287 4.995711 6.037123 6.037123 19 O 3.376561 3.376562 4.574852 5.512550 5.512549 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685161 0.000000 9 H 3.907960 4.615749 2.808779 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808779 4.615749 4.996312 4.312534 13 H 2.981448 1.109355 3.333782 5.249932 5.911657 14 H 4.389454 3.333782 1.109354 3.028459 5.079601 15 H 4.487796 3.580742 1.108916 2.748066 4.904486 16 H 2.822749 1.108916 3.580742 5.396414 5.897484 17 S 3.945414 1.780893 1.780893 4.456690 5.957672 18 O 4.995711 2.645883 2.645882 5.409993 7.048267 19 O 4.574851 2.639063 2.639063 5.022487 6.482172 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079601 3.028460 0.000000 14 H 5.911657 5.249933 3.680760 0.000000 15 H 5.897483 5.396413 4.353215 1.749397 0.000000 16 H 4.904486 2.748066 1.749397 4.353215 4.317067 17 S 5.957672 4.456690 2.431465 2.431465 2.431695 18 O 7.048267 5.409994 2.719617 2.719616 3.321308 19 O 6.482171 5.022486 3.504660 3.504660 2.748364 16 17 18 19 16 H 0.000000 17 S 2.431695 0.000000 18 O 3.321308 1.446414 0.000000 19 O 2.748364 1.445682 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196737 0.6828834 0.6068353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590287423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423644811 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062717 -0.000008791 0.000303173 2 6 0.000062718 0.000008551 0.000303182 3 6 0.000069573 -0.000022706 -0.000076313 4 6 0.000069711 0.000009715 -0.000486027 5 6 0.000069711 -0.000009352 -0.000486039 6 6 0.000069576 0.000022756 -0.000076303 7 6 0.000060478 -0.000039980 0.000592602 8 6 0.000060482 0.000039520 0.000592628 9 1 0.000005528 -0.000002002 -0.000006808 10 1 -0.000003687 -0.000003403 -0.000068941 11 1 -0.000003687 0.000003457 -0.000068939 12 1 0.000005528 0.000002006 -0.000006807 13 1 0.000011472 -0.000027691 0.000088541 14 1 0.000011475 0.000027622 0.000088561 15 1 0.000011467 -0.000041741 0.000063980 16 1 0.000011472 0.000041692 0.000064012 17 16 -0.000186663 -0.000000022 0.000087330 18 8 0.000641029 0.000000210 -0.000653647 19 8 -0.001028900 0.000000160 -0.000254186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028900 RMS 0.000246108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017275608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.34131 # 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 0.732117 -0.710115 -0.184983 2 6 0 0.732197 0.710174 -0.184440 3 6 0 1.935833 1.409670 -0.153715 4 6 0 3.143883 0.697607 -0.114852 5 6 0 3.143804 -0.697873 -0.115385 6 6 0 1.935674 -1.409770 -0.154792 7 6 0 -0.618094 -1.343130 -0.177844 8 6 0 -0.617943 1.343335 -0.176817 9 1 0 1.941742 2.498031 -0.152142 10 1 0 4.086880 1.242135 -0.080966 11 1 0 4.086739 -1.242533 -0.081915 12 1 0 1.941461 -2.498133 -0.154050 13 1 0 -0.838163 -1.849393 -1.140181 14 1 0 -0.837954 1.850358 -1.138767 15 1 0 -0.690102 2.152550 0.578071 16 1 0 -0.690345 -2.152914 0.576426 17 16 0 -1.738713 0.000039 0.155642 18 8 0 -2.803399 0.000473 -0.823479 19 8 0 -2.081282 -0.000479 1.560197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554741 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165193 13 H 2.162437 3.151325 4.391999 4.836858 4.269926 14 H 3.151325 2.162437 2.976311 4.269926 4.836858 15 H 3.286307 2.164442 2.825406 4.158900 4.827488 16 H 2.164442 3.286307 4.485746 4.827488 4.158900 17 S 2.593327 2.593327 3.947791 4.939587 4.939587 18 O 3.662306 3.662306 4.989462 6.029785 6.029785 19 O 3.385919 3.385919 4.589469 5.531317 5.531317 6 7 8 9 10 6 C 0.000000 7 C 2.554741 0.000000 8 C 3.755134 2.686466 0.000000 9 H 3.907806 4.616053 2.808188 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808188 4.616053 4.996164 4.312513 13 H 2.976311 1.109426 3.342167 5.253968 5.910628 14 H 4.391999 3.342167 1.109426 3.019871 5.073743 15 H 4.485746 3.577202 1.109005 2.753030 4.907417 16 H 2.825406 1.109005 3.577202 5.393513 5.897491 17 S 3.947791 1.780759 1.780759 4.458750 5.961235 18 O 4.989463 2.645311 2.645311 5.404152 7.040525 19 O 4.589469 2.639018 2.639018 5.035810 6.502594 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073743 3.019872 0.000000 14 H 5.910628 5.253969 3.699751 0.000000 15 H 5.897490 5.393513 4.357736 1.749490 0.000000 16 H 4.907417 2.753030 1.749490 4.357736 4.305464 17 S 5.961235 4.458750 2.431162 2.431161 2.431324 18 O 7.040525 5.404152 2.717435 2.717435 3.325929 19 O 6.502593 5.035809 3.500839 3.500839 2.745084 16 17 18 19 16 H 0.000000 17 S 2.431324 0.000000 18 O 3.325929 1.446456 0.000000 19 O 2.745084 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204830 0.6821817 0.6061546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185265335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548476365 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058807 -0.000009166 0.000284714 2 6 0.000058807 0.000008940 0.000284728 3 6 0.000062197 -0.000022262 -0.000072426 4 6 0.000058745 0.000009561 -0.000457324 5 6 0.000058745 -0.000009218 -0.000457331 6 6 0.000062199 0.000022311 -0.000072407 7 6 0.000055982 -0.000036896 0.000560549 8 6 0.000055986 0.000036460 0.000560575 9 1 0.000004933 -0.000001966 -0.000006450 10 1 -0.000004799 -0.000003384 -0.000064775 11 1 -0.000004799 0.000003434 -0.000064770 12 1 0.000004933 0.000001971 -0.000006446 13 1 0.000010960 -0.000025024 0.000085480 14 1 0.000010962 0.000024958 0.000085499 15 1 0.000010842 -0.000041091 0.000059145 16 1 0.000010845 0.000041044 0.000059175 17 16 -0.000171210 -0.000000022 0.000082354 18 8 0.000618843 0.000000198 -0.000606247 19 8 -0.000962979 0.000000151 -0.000254042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962979 RMS 0.000231888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018487390 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.58563 # 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 0.733092 -0.710062 -0.178799 2 6 0 0.733172 0.710116 -0.178256 3 6 0 1.937078 1.409594 -0.155302 4 6 0 3.145371 0.697625 -0.124778 5 6 0 3.145293 -0.697885 -0.125311 6 6 0 1.936919 -1.409694 -0.156379 7 6 0 -0.616677 -1.343760 -0.165636 8 6 0 -0.616525 1.343956 -0.164609 9 1 0 1.942944 2.497961 -0.153829 10 1 0 4.088581 1.242158 -0.097589 11 1 0 4.088441 -1.242544 -0.098538 12 1 0 1.942662 -2.498062 -0.155736 13 1 0 -0.836372 -1.858876 -1.123428 14 1 0 -0.836162 1.859829 -1.122006 15 1 0 -0.687509 2.146600 0.597498 16 1 0 -0.687752 -2.146978 0.595857 17 16 0 -1.739737 0.000038 0.156220 18 8 0 -2.794050 0.000476 -0.834118 19 8 0 -2.097194 -0.000477 1.557107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491182 2.457775 3.755361 4.280412 3.817224 8 C 2.457775 1.491182 2.554464 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157389 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162248 3.155398 4.394564 4.836040 4.265887 14 H 3.155399 2.162248 2.971211 4.265887 4.836040 15 H 3.283483 2.164166 2.828135 4.160791 4.827413 16 H 2.164166 3.283484 4.483657 4.827413 4.160791 17 S 2.594488 2.594488 3.950047 4.942659 4.942659 18 O 3.657190 3.657190 4.982969 6.022118 6.022118 19 O 3.395203 3.395203 4.603912 5.549827 5.549827 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755361 2.687716 0.000000 9 H 3.907660 4.616342 2.807619 0.000000 10 H 3.415468 5.369455 4.706684 2.486757 0.000000 11 H 2.158779 4.706684 5.369455 4.312492 2.484702 12 H 1.088383 2.807619 4.616342 4.996023 4.312492 13 H 2.971211 1.109493 3.350492 5.258017 5.909646 14 H 4.394565 3.350492 1.109493 3.011314 5.067943 15 H 4.483657 3.573514 1.109091 2.758121 4.910417 16 H 2.828135 1.109091 3.573514 5.390552 5.897496 17 S 3.950047 1.780632 1.780632 4.460705 5.964610 18 O 4.982969 2.644767 2.644767 5.398086 7.032415 19 O 4.603911 2.638974 2.638975 5.048981 6.522727 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067943 3.011315 0.000000 14 H 5.909646 5.258018 3.718705 0.000000 15 H 5.897496 5.390551 4.362062 1.749580 0.000000 16 H 4.910417 2.758121 1.749580 4.362062 4.293579 17 S 5.964610 4.460705 2.430870 2.430870 2.430974 18 O 7.032415 5.398086 2.715400 2.715400 3.330598 19 O 6.522727 5.048980 3.496940 3.496940 2.741897 16 17 18 19 16 H 0.000000 17 S 2.430974 0.000000 18 O 3.330598 1.446494 0.000000 19 O 2.741897 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212416 0.6815171 0.6055098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801361337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665977668 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055016 -0.000009474 0.000266736 2 6 0.000055018 0.000009264 0.000266741 3 6 0.000055329 -0.000021843 -0.000068508 4 6 0.000048582 0.000009460 -0.000429201 5 6 0.000048581 -0.000009138 -0.000429220 6 6 0.000055333 0.000021889 -0.000068502 7 6 0.000051610 -0.000033957 0.000528782 8 6 0.000051614 0.000033547 0.000528805 9 1 0.000004377 -0.000001933 -0.000006086 10 1 -0.000005820 -0.000003365 -0.000060695 11 1 -0.000005819 0.000003412 -0.000060697 12 1 0.000004377 0.000001937 -0.000006090 13 1 0.000010472 -0.000022386 0.000082388 14 1 0.000010476 0.000022318 0.000082403 15 1 0.000010217 -0.000040379 0.000054354 16 1 0.000010223 0.000040339 0.000054389 17 16 -0.000156758 -0.000000021 0.000077465 18 8 0.000595742 0.000000176 -0.000560202 19 8 -0.000898571 0.000000154 -0.000252861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898571 RMS 0.000217950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019815147 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.82994 # 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 0.734047 -0.710012 -0.172633 2 6 0 0.734127 0.710061 -0.172091 3 6 0 1.938249 1.409523 -0.156898 4 6 0 3.146726 0.697644 -0.134690 5 6 0 3.146648 -0.697895 -0.135223 6 6 0 1.938090 -1.409621 -0.157975 7 6 0 -0.615270 -1.344361 -0.153388 8 6 0 -0.615118 1.344548 -0.152361 9 1 0 1.944072 2.497894 -0.155523 10 1 0 4.090101 1.242180 -0.114176 11 1 0 4.089961 -1.242553 -0.115125 12 1 0 1.943790 -2.497994 -0.157431 13 1 0 -0.834614 -1.868337 -1.106516 14 1 0 -0.834403 1.869276 -1.105089 15 1 0 -0.684921 2.140508 0.616952 16 1 0 -0.685162 -2.140902 0.615316 17 16 0 -1.740703 0.000038 0.156794 18 8 0 -2.784512 0.000480 -0.844657 19 8 0 -2.113021 -0.000475 1.553854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159468 4.397148 4.835263 4.261900 14 H 3.159468 2.162071 2.966149 4.261900 4.835263 15 H 3.280607 2.163901 2.830937 4.162733 4.827341 16 H 2.163901 3.280607 4.481531 4.827341 4.162733 17 S 2.595589 2.595589 3.952181 4.945561 4.945561 18 O 3.651941 3.651941 4.976232 6.014123 6.014123 19 O 3.404409 3.404409 4.618177 5.568077 5.568077 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688909 0.000000 9 H 3.907521 4.616618 2.807075 0.000000 10 H 3.415423 5.369566 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369566 4.312473 2.484733 12 H 1.088388 2.807075 4.616618 4.995889 4.312473 13 H 2.966149 1.109557 3.358752 5.262077 5.908711 14 H 4.397148 3.358752 1.109557 3.002792 5.062203 15 H 4.481531 3.569677 1.109174 2.763339 4.913489 16 H 2.830937 1.109174 3.569677 5.387531 5.897503 17 S 3.952181 1.780512 1.780512 4.462554 5.967798 18 O 4.976232 2.644251 2.644251 5.391798 7.023939 19 O 4.618176 2.638933 2.638933 5.061997 6.542571 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062203 3.002792 0.000000 14 H 5.908711 5.262077 3.737613 0.000000 15 H 5.897503 5.387531 4.366187 1.749667 0.000000 16 H 4.913489 2.763339 1.749667 4.366187 4.281411 17 S 5.967798 4.462554 2.430592 2.430592 2.430644 18 O 7.023939 5.391798 2.713512 2.713512 3.335312 19 O 6.542571 5.061997 3.492965 3.492965 2.738807 16 17 18 19 16 H 0.000000 17 S 2.430644 0.000000 18 O 3.335312 1.446527 0.000000 19 O 2.738807 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219506 0.6808895 0.6049009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438556364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776279551 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051375 -0.000009781 0.000249198 2 6 0.000051375 0.000009582 0.000249215 3 6 0.000048902 -0.000021441 -0.000064593 4 6 0.000039227 0.000009346 -0.000401652 5 6 0.000039227 -0.000009044 -0.000401649 6 6 0.000048902 0.000021485 -0.000064571 7 6 0.000047350 -0.000031156 0.000497297 8 6 0.000047354 0.000030769 0.000497319 9 1 0.000003858 -0.000001901 -0.000005733 10 1 -0.000006749 -0.000003347 -0.000056713 11 1 -0.000006750 0.000003392 -0.000056705 12 1 0.000003858 0.000001905 -0.000005727 13 1 0.000010010 -0.000019773 0.000079263 14 1 0.000010010 0.000019718 0.000079280 15 1 0.000009601 -0.000039612 0.000049619 16 1 0.000009604 0.000039571 0.000049643 17 16 -0.000143267 -0.000000019 0.000072650 18 8 0.000571761 0.000000166 -0.000515461 19 8 -0.000835647 0.000000140 -0.000250679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835647 RMS 0.000204281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021289191 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.07426 # 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 0.734982 -0.709965 -0.166485 2 6 0 0.735062 0.710009 -0.165943 3 6 0 1.939346 1.409455 -0.158502 4 6 0 3.147948 0.697661 -0.144587 5 6 0 3.147870 -0.697905 -0.145120 6 6 0 1.939186 -1.409552 -0.159579 7 6 0 -0.613873 -1.344934 -0.141101 8 6 0 -0.613721 1.345110 -0.140073 9 1 0 1.945125 2.497831 -0.157224 10 1 0 4.091441 1.242201 -0.130728 11 1 0 4.091301 -1.242562 -0.131676 12 1 0 1.944844 -2.497930 -0.159131 13 1 0 -0.832888 -1.877768 -1.089451 14 1 0 -0.832676 1.878694 -1.088016 15 1 0 -0.682337 2.134276 0.636428 16 1 0 -0.682578 -2.134685 0.634796 17 16 0 -1.741609 0.000038 0.157366 18 8 0 -2.774785 0.000483 -0.855093 19 8 0 -2.128758 -0.000472 1.550438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755780 4.280596 3.816984 8 C 2.458258 1.491053 2.553943 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163530 4.399748 4.834528 4.257965 14 H 3.163530 2.161908 2.961129 4.257965 4.834528 15 H 3.277677 2.163645 2.833814 4.164725 4.827272 16 H 2.163645 3.277678 4.479368 4.827272 4.164725 17 S 2.596630 2.596630 3.954194 4.948295 4.948295 18 O 3.646558 3.646558 4.969252 6.005801 6.005801 19 O 3.413534 3.413534 4.632261 5.586066 5.586066 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690044 0.000000 9 H 3.907389 4.616879 2.806556 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806556 4.616879 4.995762 4.312454 13 H 2.961129 1.109616 3.366942 5.266144 5.907823 14 H 4.399748 3.366942 1.109616 2.994308 5.056526 15 H 4.479367 3.565689 1.109254 2.768685 4.916633 16 H 2.833814 1.109254 3.565689 5.384453 5.897512 17 S 3.954194 1.780399 1.780399 4.464297 5.970798 18 O 4.969252 2.643761 2.643761 5.385288 7.015100 19 O 4.632261 2.638894 2.638894 5.074856 6.562121 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056526 2.994309 0.000000 14 H 5.907823 5.266145 3.756463 0.000000 15 H 5.897511 5.384452 4.370105 1.749751 0.000000 16 H 4.916633 2.768685 1.749751 4.370106 4.268961 17 S 5.970798 4.464297 2.430326 2.430326 2.430335 18 O 7.015100 5.385288 2.711774 2.711774 3.340066 19 O 6.562121 5.074855 3.488916 3.488916 2.735818 16 17 18 19 16 H 0.000000 17 S 2.430335 0.000000 18 O 3.340066 1.446557 0.000000 19 O 2.735818 1.445868 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226114 0.6802988 0.6043276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2096838191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879506876 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047886 -0.000010090 0.000232095 2 6 0.000047890 0.000009910 0.000232093 3 6 0.000042888 -0.000021066 -0.000060642 4 6 0.000030664 0.000009221 -0.000374617 5 6 0.000030662 -0.000008938 -0.000374644 6 6 0.000042892 0.000021109 -0.000060640 7 6 0.000043200 -0.000028484 0.000466085 8 6 0.000043203 0.000028124 0.000466106 9 1 0.000003375 -0.000001872 -0.000005370 10 1 -0.000007597 -0.000003330 -0.000052804 11 1 -0.000007595 0.000003370 -0.000052809 12 1 0.000003375 0.000001875 -0.000005375 13 1 0.000009564 -0.000017208 0.000076113 14 1 0.000009569 0.000017138 0.000076124 15 1 0.000008988 -0.000038780 0.000044921 16 1 0.000008995 0.000038749 0.000044960 17 16 -0.000130724 -0.000000021 0.000067913 18 8 0.000546934 0.000000146 -0.000471997 19 8 -0.000774168 0.000000146 -0.000247510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774168 RMS 0.000190870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022936831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.31857 # 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 0.735896 -0.709920 -0.160354 2 6 0 0.735977 0.709959 -0.159812 3 6 0 1.940366 1.409391 -0.160114 4 6 0 3.149038 0.697678 -0.154469 5 6 0 3.148959 -0.697915 -0.155002 6 6 0 1.940207 -1.409487 -0.161191 7 6 0 -0.612486 -1.345476 -0.128777 8 6 0 -0.612334 1.345643 -0.127749 9 1 0 1.946105 2.497772 -0.158930 10 1 0 4.092601 1.242221 -0.147244 11 1 0 4.092461 -1.242570 -0.148193 12 1 0 1.945823 -2.497869 -0.160839 13 1 0 -0.831192 -1.887166 -1.072234 14 1 0 -0.830979 1.888078 -1.070792 15 1 0 -0.679761 2.127904 0.655917 16 1 0 -0.680001 -2.128328 0.654292 17 16 0 -1.742456 0.000038 0.157935 18 8 0 -2.764872 0.000487 -0.865426 19 8 0 -2.144404 -0.000470 1.546859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167585 4.402362 4.833833 4.254084 14 H 3.167584 2.161759 2.956151 4.254084 4.833833 15 H 3.274695 2.163399 2.836765 4.166770 4.827208 16 H 2.163399 3.274695 4.477168 4.827208 4.166770 17 S 2.597610 2.597610 3.956085 4.950859 4.950859 18 O 3.641041 3.641041 4.962030 5.997154 5.997154 19 O 3.422576 3.422576 4.646161 5.603789 5.603790 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691118 0.000000 9 H 3.907265 4.617126 2.806062 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806062 4.617126 4.995642 4.312437 13 H 2.956151 1.109672 3.375056 5.270217 5.906980 14 H 4.402362 3.375056 1.109672 2.985869 5.050912 15 H 4.477169 3.561550 1.109330 2.774158 4.919852 16 H 2.836765 1.109330 3.561550 5.381316 5.897524 17 S 3.956085 1.780293 1.780293 4.465934 5.973612 18 O 4.962030 2.643299 2.643299 5.378557 7.005899 19 O 4.646161 2.638858 2.638858 5.087553 6.581376 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050912 2.985869 0.000000 14 H 5.906980 5.270217 3.775245 0.000000 15 H 5.897524 5.381316 4.373811 1.749831 0.000000 16 H 4.919852 2.774158 1.749831 4.373811 4.256232 17 S 5.973612 4.465934 2.430074 2.430074 2.430045 18 O 7.005899 5.378557 2.710188 2.710188 3.344858 19 O 6.581376 5.087553 3.484795 3.484795 2.732935 16 17 18 19 16 H 0.000000 17 S 2.430045 0.000000 18 O 3.344858 1.446582 0.000000 19 O 2.732934 1.445916 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232252 0.6797449 0.6037901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776204767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975778317 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044505 -0.000010322 0.000215375 2 6 0.000044505 0.000010149 0.000215396 3 6 0.000037391 -0.000020716 -0.000056712 4 6 0.000022810 0.000009169 -0.000348125 5 6 0.000022810 -0.000008905 -0.000348111 6 6 0.000037391 0.000020754 -0.000056692 7 6 0.000039159 -0.000025970 0.000435138 8 6 0.000039162 0.000025630 0.000435157 9 1 0.000002929 -0.000001843 -0.000005020 10 1 -0.000008358 -0.000003314 -0.000048990 11 1 -0.000008359 0.000003354 -0.000048980 12 1 0.000002929 0.000001847 -0.000005013 13 1 0.000009144 -0.000014659 0.000072928 14 1 0.000009144 0.000014612 0.000072939 15 1 0.000008384 -0.000037896 0.000040291 16 1 0.000008388 0.000037862 0.000040311 17 16 -0.000119055 -0.000000013 0.000063291 18 8 0.000521228 0.000000135 -0.000429818 19 8 -0.000714105 0.000000127 -0.000243366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714105 RMS 0.000177706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024788485 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.56289 # 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 0.736790 -0.709878 -0.154238 2 6 0 0.736870 0.709912 -0.153696 3 6 0 1.941311 1.409331 -0.161732 4 6 0 3.149994 0.697694 -0.164338 5 6 0 3.149916 -0.697924 -0.164870 6 6 0 1.941152 -1.409426 -0.162808 7 6 0 -0.611110 -1.345986 -0.116419 8 6 0 -0.610958 1.346144 -0.115390 9 1 0 1.947011 2.497716 -0.160642 10 1 0 4.093583 1.242240 -0.163728 11 1 0 4.093442 -1.242576 -0.164677 12 1 0 1.946729 -2.497813 -0.162549 13 1 0 -0.829526 -1.896525 -1.054869 14 1 0 -0.829312 1.897424 -1.053419 15 1 0 -0.677194 2.121392 0.675417 16 1 0 -0.677433 -2.121832 0.673795 17 16 0 -1.743245 0.000038 0.158501 18 8 0 -2.754773 0.000490 -0.875652 19 8 0 -2.159957 -0.000468 1.543117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414544 10 H 3.883158 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883158 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161623 3.171628 4.404988 4.833177 4.250259 14 H 3.171628 2.161623 2.951219 4.250259 4.833177 15 H 3.271661 2.163164 2.839792 4.168869 4.827151 16 H 2.163164 3.271661 4.474935 4.827152 4.168869 17 S 2.598530 2.598530 3.957854 4.953255 4.953255 18 O 3.635391 3.635391 4.954566 5.988183 5.988183 19 O 3.431533 3.431533 4.659876 5.621246 5.621246 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692131 0.000000 9 H 3.907148 4.617357 2.805596 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805596 4.617357 4.995529 4.312421 13 H 2.951219 1.109723 3.383089 5.274292 5.906181 14 H 4.404988 3.383089 1.109723 2.977477 5.045365 15 H 4.474934 3.557258 1.109402 2.779759 4.923147 16 H 2.839791 1.109402 3.557258 5.378124 5.897543 17 S 3.957854 1.780194 1.780194 4.467464 5.976240 18 O 4.954566 2.642863 2.642863 5.371606 6.996339 19 O 4.659875 2.638827 2.638827 5.100088 6.600333 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045365 2.977478 0.000000 14 H 5.906182 5.274292 3.793949 0.000000 15 H 5.897543 5.378123 4.377300 1.749907 0.000000 16 H 4.923147 2.779759 1.749907 4.377300 4.243224 17 S 5.976240 4.467464 2.429835 2.429835 2.429776 18 O 6.996339 5.371606 2.708756 2.708756 3.349683 19 O 6.600333 5.100088 3.480604 3.480604 2.730161 16 17 18 19 16 H 0.000000 17 S 2.429776 0.000000 18 O 3.349683 1.446604 0.000000 19 O 2.730161 1.445964 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237932 0.6792277 0.6032881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476620112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065206128 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041281 -0.000010560 0.000199061 2 6 0.000041284 0.000010407 0.000199043 3 6 0.000032281 -0.000020385 -0.000052763 4 6 0.000015706 0.000009094 -0.000322075 5 6 0.000015706 -0.000008850 -0.000322103 6 6 0.000032286 0.000020423 -0.000052754 7 6 0.000035210 -0.000023585 0.000404445 8 6 0.000035215 0.000023273 0.000404466 9 1 0.000002516 -0.000001817 -0.000004660 10 1 -0.000009043 -0.000003300 -0.000045237 11 1 -0.000009042 0.000003334 -0.000045243 12 1 0.000002516 0.000001820 -0.000004667 13 1 0.000008740 -0.000012168 0.000069713 14 1 0.000008743 0.000012104 0.000069722 15 1 0.000007785 -0.000036948 0.000035694 16 1 0.000007791 0.000036922 0.000035732 17 16 -0.000108313 -0.000000024 0.000058766 18 8 0.000494741 0.000000121 -0.000388815 19 8 -0.000655403 0.000000137 -0.000238324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655403 RMS 0.000164777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026898107 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.80721 # 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 0.737661 -0.709838 -0.148137 2 6 0 0.737741 0.709868 -0.147595 3 6 0 1.942180 1.409276 -0.163355 4 6 0 3.150819 0.697710 -0.174191 5 6 0 3.150740 -0.697932 -0.174725 6 6 0 1.942021 -1.409369 -0.164432 7 6 0 -0.609745 -1.346465 -0.104028 8 6 0 -0.609593 1.346613 -0.103000 9 1 0 1.947842 2.497665 -0.162357 10 1 0 4.094386 1.242258 -0.180179 11 1 0 4.094245 -1.242582 -0.181128 12 1 0 1.947560 -2.497759 -0.164266 13 1 0 -0.827889 -1.905840 -1.037358 14 1 0 -0.827674 1.906725 -1.035902 15 1 0 -0.674636 2.114743 0.694917 16 1 0 -0.674875 -2.115197 0.693302 17 16 0 -1.743974 0.000038 0.159063 18 8 0 -2.744491 0.000493 -0.885771 19 8 0 -2.175412 -0.000465 1.539211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793779 2.413254 1.402587 0.000000 5 C 2.413254 2.793779 2.429211 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429211 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175659 4.407625 4.832561 4.246489 14 H 3.175658 2.161500 2.946335 4.246489 4.832561 15 H 3.268575 2.162940 2.842894 4.171024 4.827103 16 H 2.162940 3.268575 4.472666 4.827102 4.171024 17 S 2.599387 2.599387 3.959500 4.955482 4.955482 18 O 3.629609 3.629609 4.946861 5.978890 5.978890 19 O 3.440400 3.440400 4.673400 5.638433 5.638433 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693079 0.000000 9 H 3.907039 4.617574 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617574 4.995424 4.312406 13 H 2.946335 1.109771 3.391037 5.278368 5.905427 14 H 4.407625 3.391037 1.109771 2.969138 5.039886 15 H 4.472667 3.552814 1.109471 2.785487 4.926519 16 H 2.842894 1.109471 3.552814 5.374875 5.897569 17 S 3.959500 1.780102 1.780102 4.468888 5.978682 18 O 4.946861 2.642453 2.642453 5.364436 6.986421 19 O 4.673400 2.638800 2.638800 5.112456 6.618990 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039886 2.969138 0.000000 14 H 5.905427 5.278367 3.812566 0.000000 15 H 5.897569 5.374876 4.380565 1.749979 0.000000 16 H 4.926519 2.785487 1.749979 4.380565 4.229941 17 S 5.978683 4.468888 2.429610 2.429610 2.429527 18 O 6.986420 5.364436 2.707480 2.707479 3.354538 19 O 6.618990 5.112456 3.476346 3.476346 2.727502 16 17 18 19 16 H 0.000000 17 S 2.429527 0.000000 18 O 3.354538 1.446621 0.000000 19 O 2.727502 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243165 0.6787472 0.6028216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198082807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147896046 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038200 -0.000010783 0.000183057 2 6 0.000038199 0.000010635 0.000183078 3 6 0.000027588 -0.000020079 -0.000048837 4 6 0.000009315 0.000009025 -0.000296523 5 6 0.000009314 -0.000008799 -0.000296509 6 6 0.000027587 0.000020112 -0.000048821 7 6 0.000031379 -0.000021362 0.000374007 8 6 0.000031380 0.000021071 0.000374023 9 1 0.000002138 -0.000001792 -0.000004311 10 1 -0.000009647 -0.000003286 -0.000041571 11 1 -0.000009648 0.000003319 -0.000041561 12 1 0.000002138 0.000001796 -0.000004303 13 1 0.000008358 -0.000009695 0.000066462 14 1 0.000008358 0.000009651 0.000066469 15 1 0.000007191 -0.000035944 0.000031170 16 1 0.000007194 0.000035918 0.000031189 17 16 -0.000098466 -0.000000007 0.000054287 18 8 0.000467459 0.000000105 -0.000348991 19 8 -0.000598036 0.000000115 -0.000232316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598036 RMS 0.000152072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029312937 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.05152 # 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 0.738511 -0.709802 -0.142049 2 6 0 0.738591 0.709827 -0.141507 3 6 0 1.942973 1.409224 -0.164984 4 6 0 3.151511 0.697724 -0.184031 5 6 0 3.151432 -0.697939 -0.184564 6 6 0 1.942814 -1.409316 -0.166060 7 6 0 -0.608391 -1.346912 -0.091608 8 6 0 -0.608239 1.347050 -0.090579 9 1 0 1.948598 2.497616 -0.164077 10 1 0 4.095011 1.242276 -0.196599 11 1 0 4.094871 -1.242587 -0.197547 12 1 0 1.948317 -2.497710 -0.165984 13 1 0 -0.826281 -1.915105 -1.019707 14 1 0 -0.826065 1.915977 -1.018243 15 1 0 -0.672090 2.107957 0.714414 16 1 0 -0.672328 -2.108426 0.712803 17 16 0 -1.744645 0.000037 0.159622 18 8 0 -2.734027 0.000496 -0.895781 19 8 0 -2.190768 -0.000463 1.535143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816553 8 C 2.459070 1.490839 2.553055 3.816553 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161391 3.179674 4.410270 4.831983 4.242777 14 H 3.179674 2.161391 2.941500 4.242777 4.831983 15 H 3.265439 2.162727 2.846072 4.173234 4.827063 16 H 2.162727 3.265439 4.470366 4.827063 4.173234 17 S 2.600182 2.600182 3.961023 4.957541 4.957541 18 O 3.623694 3.623694 4.938917 5.969277 5.969277 19 O 3.449175 3.449176 4.686733 5.655348 5.655348 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693962 0.000000 9 H 3.906938 4.617775 2.804750 0.000000 10 H 3.415234 5.370001 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370001 4.312392 2.484863 12 H 1.088408 2.804750 4.617775 4.995327 4.312392 13 H 2.941500 1.109814 3.398894 5.282440 5.904716 14 H 4.410270 3.398894 1.109814 2.960854 5.034477 15 H 4.470366 3.548217 1.109536 2.791341 4.929969 16 H 2.846072 1.109536 3.548217 5.371574 5.897604 17 S 3.961023 1.780017 1.780017 4.470205 5.980939 18 O 4.938917 2.642069 2.642069 5.357049 6.976147 19 O 4.686732 2.638780 2.638780 5.124656 6.637344 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034477 2.960855 0.000000 14 H 5.904716 5.282440 3.831083 0.000000 15 H 5.897604 5.371573 4.383603 1.750047 0.000000 16 H 4.929969 2.791341 1.750047 4.383604 4.216384 17 S 5.980939 4.470205 2.429399 2.429399 2.429299 18 O 6.976147 5.357049 2.706360 2.706360 3.359420 19 O 6.637344 5.124656 3.472022 3.472022 2.724961 16 17 18 19 16 H 0.000000 17 S 2.429299 0.000000 18 O 3.359420 1.446634 0.000000 19 O 2.724961 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247962 0.6783031 0.6023906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940574823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223947041 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035290 -0.000011038 0.000167405 2 6 0.000035291 0.000010908 0.000167398 3 6 0.000023235 -0.000019795 -0.000044901 4 6 0.000003646 0.000008906 -0.000271358 5 6 0.000003645 -0.000008699 -0.000271387 6 6 0.000023240 0.000019827 -0.000044888 7 6 0.000027632 -0.000019274 0.000343801 8 6 0.000027634 0.000019011 0.000343815 9 1 0.000001793 -0.000001770 -0.000003951 10 1 -0.000010180 -0.000003273 -0.000037959 11 1 -0.000010178 0.000003302 -0.000037966 12 1 0.000001794 0.000001773 -0.000003955 13 1 0.000007990 -0.000007282 0.000063178 14 1 0.000007991 0.000007224 0.000063184 15 1 0.000006603 -0.000034877 0.000026682 16 1 0.000006607 0.000034857 0.000026716 17 16 -0.000089453 -0.000000023 0.000049881 18 8 0.000439382 0.000000095 -0.000310308 19 8 -0.000541963 0.000000126 -0.000225387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541963 RMS 0.000139579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032109494 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.29584 # 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 0.739339 -0.709768 -0.135973 2 6 0 0.739419 0.709789 -0.135431 3 6 0 1.943690 1.409176 -0.166616 4 6 0 3.152071 0.697738 -0.193856 5 6 0 3.151993 -0.697946 -0.194390 6 6 0 1.943531 -1.409267 -0.167693 7 6 0 -0.607049 -1.347325 -0.079159 8 6 0 -0.606897 1.347453 -0.078130 9 1 0 1.949280 2.497572 -0.165797 10 1 0 4.095459 1.242292 -0.212988 11 1 0 4.095318 -1.242591 -0.213938 12 1 0 1.948999 -2.497664 -0.167706 13 1 0 -0.824699 -1.924317 -1.001916 14 1 0 -0.824482 1.925175 -1.000446 15 1 0 -0.669557 2.101036 0.733899 16 1 0 -0.669794 -2.101520 0.732295 17 16 0 -1.745258 0.000037 0.160177 18 8 0 -2.723382 0.000500 -0.905679 19 8 0 -2.206021 -0.000460 1.530912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459240 3.756623 4.280937 3.816460 8 C 2.459240 1.490794 2.552868 3.816460 4.280937 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183673 4.412922 4.831443 4.239123 14 H 3.183673 2.161296 2.936716 4.239123 4.831442 15 H 3.262252 2.162526 2.849326 4.175502 4.827034 16 H 2.162526 3.262252 4.468033 4.827034 4.175502 17 S 2.600914 2.600914 3.962423 4.959431 4.959431 18 O 3.617647 3.617647 4.930735 5.959345 5.959345 19 O 3.457857 3.457857 4.699870 5.671990 5.671990 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756623 2.694778 0.000000 9 H 3.906844 4.617960 2.804372 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804372 4.617960 4.995237 4.312379 13 H 2.936716 1.109852 3.406655 5.286507 5.904047 14 H 4.412922 3.406655 1.109852 2.952632 5.029138 15 H 4.468034 3.543467 1.109597 2.797321 4.933499 16 H 2.849326 1.109597 3.543467 5.368218 5.897650 17 S 3.962423 1.779940 1.779940 4.471415 5.983011 18 O 4.930735 2.641710 2.641710 5.349446 6.965520 19 O 4.699870 2.638766 2.638766 5.136684 6.655394 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029138 2.952631 0.000000 14 H 5.904047 5.286507 3.849492 0.000000 15 H 5.897650 5.368218 4.386410 1.750110 0.000000 16 H 4.933499 2.797321 1.750110 4.386410 4.202556 17 S 5.983011 4.471415 2.429203 2.429203 2.429091 18 O 6.965519 5.349446 2.705398 2.705398 3.364323 19 O 6.655394 5.136684 3.467636 3.467636 2.722542 16 17 18 19 16 H 0.000000 17 S 2.429091 0.000000 18 O 3.364323 1.446644 0.000000 19 O 2.722542 1.446105 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252330 0.6778956 0.6019949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704067570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293451192 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032508 -0.000011258 0.000152038 2 6 0.000032509 0.000011136 0.000152054 3 6 0.000019310 -0.000019534 -0.000040990 4 6 -0.000001360 0.000008814 -0.000246640 5 6 -0.000001361 -0.000008626 -0.000246630 6 6 0.000019310 0.000019563 -0.000040977 7 6 0.000023981 -0.000017345 0.000313811 8 6 0.000023983 0.000017100 0.000313823 9 1 0.000001481 -0.000001749 -0.000003602 10 1 -0.000010637 -0.000003260 -0.000034419 11 1 -0.000010639 0.000003289 -0.000034410 12 1 0.000001480 0.000001752 -0.000003596 13 1 0.000007639 -0.000004892 0.000059859 14 1 0.000007639 0.000004854 0.000059862 15 1 0.000006022 -0.000033755 0.000022264 16 1 0.000006025 0.000033736 0.000022283 17 16 -0.000081315 -0.000000003 0.000045612 18 8 0.000410539 0.000000078 -0.000272720 19 8 -0.000487113 0.000000101 -0.000217620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487113 RMS 0.000127290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035393284 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.54015 # 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 0.740145 -0.709738 -0.129909 2 6 0 0.740225 0.709754 -0.129366 3 6 0 1.944330 1.409132 -0.168251 4 6 0 3.152500 0.697752 -0.203668 5 6 0 3.152421 -0.697951 -0.204201 6 6 0 1.944171 -1.409223 -0.169327 7 6 0 -0.605719 -1.347704 -0.066685 8 6 0 -0.605567 1.347822 -0.065655 9 1 0 1.949888 2.497531 -0.167521 10 1 0 4.095729 1.242308 -0.229349 11 1 0 4.095589 -1.242594 -0.230297 12 1 0 1.949606 -2.497623 -0.169428 13 1 0 -0.823143 -1.933469 -0.983993 14 1 0 -0.822925 1.934314 -0.982515 15 1 0 -0.667039 2.093980 0.753369 16 1 0 -0.667275 -2.094480 0.751769 17 16 0 -1.745811 0.000037 0.160728 18 8 0 -2.712560 0.000503 -0.915465 19 8 0 -2.221170 -0.000458 1.526519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187653 4.415578 4.830939 4.235527 14 H 3.187654 2.161215 2.931986 4.235527 4.830939 15 H 3.259016 2.162336 2.852656 4.177829 4.827018 16 H 2.162336 3.259016 4.465671 4.827018 4.177829 17 S 2.601582 2.601582 3.963700 4.961153 4.961153 18 O 3.611469 3.611469 4.922315 5.949095 5.949095 19 O 3.466442 3.466442 4.712810 5.688354 5.688354 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756755 2.695526 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.931986 1.109887 3.414317 5.290567 5.903419 14 H 4.415578 3.414317 1.109887 2.944473 5.023872 15 H 4.465671 3.538564 1.109654 2.803426 4.937109 16 H 2.852656 1.109654 3.538564 5.364812 5.897708 17 S 3.963700 1.779869 1.779869 4.472518 5.984897 18 O 4.922315 2.641376 2.641376 5.341628 6.954540 19 O 4.712810 2.638760 2.638760 5.148538 6.673137 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023872 2.944473 0.000000 14 H 5.903419 5.290567 3.867783 0.000000 15 H 5.897708 5.364812 4.388980 1.750168 0.000000 16 H 4.937109 2.803426 1.750168 4.388980 4.188461 17 S 5.984897 4.472518 2.429022 2.429022 2.428903 18 O 6.954541 5.341628 2.704596 2.704596 3.369245 19 O 6.673137 5.148538 3.463190 3.463190 2.720249 16 17 18 19 16 H 0.000000 17 S 2.428903 0.000000 18 O 3.369245 1.446649 0.000000 19 O 2.720249 1.446151 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256282 0.6775244 0.6016345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488582188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356493600 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029866 -0.000011460 0.000136956 2 6 0.000029867 0.000011353 0.000136959 3 6 0.000015764 -0.000019295 -0.000037079 4 6 -0.000005707 0.000008726 -0.000222256 5 6 -0.000005708 -0.000008554 -0.000222279 6 6 0.000015768 0.000019321 -0.000037066 7 6 0.000020427 -0.000015571 0.000284019 8 6 0.000020429 0.000015354 0.000284031 9 1 0.000001200 -0.000001730 -0.000003252 10 1 -0.000011027 -0.000003249 -0.000030927 11 1 -0.000011025 0.000003273 -0.000030930 12 1 0.000001201 0.000001733 -0.000003256 13 1 0.000007300 -0.000002565 0.000056502 14 1 0.000007301 0.000002513 0.000056504 15 1 0.000005449 -0.000032570 0.000017887 16 1 0.000005453 0.000032558 0.000017918 17 16 -0.000073912 -0.000000023 0.000041428 18 8 0.000380847 0.000000072 -0.000236283 19 8 -0.000433492 0.000000115 -0.000208877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433492 RMS 0.000115193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039285585 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.78447 # 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 0.740929 -0.709711 -0.123853 2 6 0 0.741009 0.709721 -0.123311 3 6 0 1.944893 1.409093 -0.169888 4 6 0 3.152797 0.697764 -0.213465 5 6 0 3.152718 -0.697956 -0.213999 6 6 0 1.944734 -1.409182 -0.170964 7 6 0 -0.604400 -1.348048 -0.054187 8 6 0 -0.604248 1.348157 -0.053157 9 1 0 1.950420 2.497495 -0.169244 10 1 0 4.095824 1.242322 -0.245680 11 1 0 4.095684 -1.242596 -0.246630 12 1 0 1.950139 -2.497585 -0.171153 13 1 0 -0.821613 -1.942558 -0.965938 14 1 0 -0.821394 1.943388 -0.964455 15 1 0 -0.664538 2.086794 0.772815 16 1 0 -0.664773 -2.087308 0.771221 17 16 0 -1.746306 0.000037 0.161275 18 8 0 -2.701560 0.000506 -0.925136 19 8 0 -2.236212 -0.000455 1.521964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191613 4.418236 4.830471 4.231992 14 H 3.191613 2.161147 2.927311 4.231992 4.830471 15 H 3.255731 2.162159 2.856062 4.180215 4.827015 16 H 2.162159 3.255731 4.463279 4.827015 4.180215 17 S 2.602187 2.602187 3.964853 4.962707 4.962708 18 O 3.605161 3.605161 4.913658 5.938530 5.938530 19 O 3.474928 3.474928 4.725550 5.704440 5.704440 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756874 2.696205 0.000000 9 H 3.906681 4.618284 2.803709 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803709 4.618284 4.995080 4.312357 13 H 2.927311 1.109917 3.421874 5.294616 5.902831 14 H 4.418236 3.421874 1.109917 2.936383 5.018681 15 H 4.463279 3.533509 1.109706 2.809654 4.940800 16 H 2.856062 1.109706 3.533508 5.361355 5.897780 17 S 3.964853 1.779805 1.779805 4.473514 5.986599 18 O 4.913658 2.641066 2.641066 5.333596 6.943212 19 O 4.725550 2.638762 2.638762 5.160216 6.690571 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018681 2.936383 0.000000 14 H 5.902831 5.294616 3.885946 0.000000 15 H 5.897780 5.361355 4.391311 1.750221 0.000000 16 H 4.940800 2.809654 1.750221 4.391311 4.174102 17 S 5.986599 4.473514 2.428856 2.428856 2.428736 18 O 6.943212 5.333596 2.703953 2.703953 3.374180 19 O 6.690571 5.160216 3.458687 3.458687 2.718086 16 17 18 19 16 H 0.000000 17 S 2.428736 0.000000 18 O 3.374181 1.446651 0.000000 19 O 2.718086 1.446196 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259824 0.6771895 0.6013094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294088952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413152147 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027358 -0.000011657 0.000122100 2 6 0.000027359 0.000011559 0.000122113 3 6 0.000012600 -0.000019081 -0.000033181 4 6 -0.000009409 0.000008641 -0.000198255 5 6 -0.000009410 -0.000008490 -0.000198242 6 6 0.000012600 0.000019105 -0.000033167 7 6 0.000016965 -0.000013956 0.000254418 8 6 0.000016966 0.000013759 0.000254427 9 1 0.000000952 -0.000001713 -0.000002905 10 1 -0.000011344 -0.000003240 -0.000027499 11 1 -0.000011346 0.000003263 -0.000027493 12 1 0.000000951 0.000001716 -0.000002900 13 1 0.000006976 -0.000000266 0.000053109 14 1 0.000006975 0.000000233 0.000053109 15 1 0.000004884 -0.000031331 0.000013578 16 1 0.000004887 0.000031318 0.000013595 17 16 -0.000067276 0.000000001 0.000037313 18 8 0.000350356 0.000000054 -0.000200905 19 8 -0.000381044 0.000000087 -0.000199217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381044 RMS 0.000103282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044001197 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02879 # 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 0.741690 -0.709686 -0.117807 2 6 0 0.741770 0.709692 -0.117265 3 6 0 1.945379 1.409058 -0.171526 4 6 0 3.152962 0.697776 -0.223249 5 6 0 3.152883 -0.697960 -0.223782 6 6 0 1.945220 -1.409146 -0.172602 7 6 0 -0.603094 -1.348357 -0.041668 8 6 0 -0.602942 1.348456 -0.040637 9 1 0 1.950878 2.497462 -0.170968 10 1 0 4.095742 1.242336 -0.261986 11 1 0 4.095602 -1.242598 -0.262935 12 1 0 1.950596 -2.497551 -0.172876 13 1 0 -0.820107 -1.951577 -0.947759 14 1 0 -0.819887 1.952394 -0.946267 15 1 0 -0.662054 2.079477 0.792232 16 1 0 -0.662289 -2.080007 0.790643 17 16 0 -1.746743 0.000037 0.161818 18 8 0 -2.690385 0.000509 -0.934691 19 8 0 -2.251144 -0.000453 1.517247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195549 4.420895 4.830038 4.228516 14 H 3.195550 2.161093 2.922693 4.228516 4.830038 15 H 3.252399 2.161993 2.859545 4.182661 4.827027 16 H 2.161993 3.252399 4.460859 4.827027 4.182661 17 S 2.602728 2.602728 3.965882 4.964094 4.964094 18 O 3.598724 3.598724 4.904767 5.927650 5.927650 19 O 3.483312 3.483312 4.738087 5.720246 5.720246 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696813 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922693 1.109942 3.429322 5.298652 5.902282 14 H 4.420896 3.429322 1.109942 2.928366 5.013564 15 H 4.460859 3.528301 1.109755 2.816004 4.944573 16 H 2.859545 1.109755 3.528301 5.357850 5.897868 17 S 3.965882 1.779748 1.779748 4.474403 5.988117 18 O 4.904767 2.640779 2.640779 5.325352 6.931536 19 O 4.738087 2.638774 2.638774 5.171715 6.707693 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013564 2.928366 0.000000 14 H 5.902283 5.298652 3.903971 0.000000 15 H 5.897868 5.357850 4.393398 1.750269 0.000000 16 H 4.944573 2.816004 1.750269 4.393398 4.159484 17 S 5.988117 4.474403 2.428706 2.428706 2.428588 18 O 6.931536 5.325352 2.703470 2.703471 3.379127 19 O 6.707693 5.171715 3.454129 3.454129 2.716056 16 17 18 19 16 H 0.000000 17 S 2.428588 0.000000 18 O 3.379127 1.446649 0.000000 19 O 2.716056 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262965 0.6768909 0.6010194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120571916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463497449 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024983 -0.000011826 0.000107475 2 6 0.000024985 0.000011744 0.000107485 3 6 0.000009811 -0.000018887 -0.000029300 4 6 -0.000012484 0.000008560 -0.000174532 5 6 -0.000012485 -0.000008424 -0.000174554 6 6 0.000009816 0.000018907 -0.000029288 7 6 0.000013587 -0.000012496 0.000224981 8 6 0.000013589 0.000012324 0.000224995 9 1 0.000000733 -0.000001698 -0.000002556 10 1 -0.000011598 -0.000003231 -0.000024111 11 1 -0.000011596 0.000003251 -0.000024111 12 1 0.000000735 0.000001700 -0.000002558 13 1 0.000006662 0.000001969 0.000049677 14 1 0.000006663 -0.000002015 0.000049676 15 1 0.000004326 -0.000030028 0.000009310 16 1 0.000004331 0.000030021 0.000009340 17 16 -0.000061423 -0.000000020 0.000033278 18 8 0.000319075 0.000000050 -0.000166553 19 8 -0.000329712 0.000000100 -0.000188655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329712 RMS 0.000091556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049832746 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27311 # 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 0.742428 -0.709665 -0.111768 2 6 0 0.742508 0.709666 -0.111225 3 6 0 1.945788 1.409026 -0.173163 4 6 0 3.152996 0.697786 -0.233019 5 6 0 3.152917 -0.697964 -0.233553 6 6 0 1.945629 -1.409113 -0.174240 7 6 0 -0.601800 -1.348630 -0.029129 8 6 0 -0.601648 1.348719 -0.028099 9 1 0 1.951261 2.497433 -0.172690 10 1 0 4.095484 1.242349 -0.278265 11 1 0 4.095344 -1.242598 -0.279215 12 1 0 1.950979 -2.497521 -0.174599 13 1 0 -0.818625 -1.960524 -0.929457 14 1 0 -0.818403 1.961326 -0.927959 15 1 0 -0.659591 2.072032 0.811613 16 1 0 -0.659824 -2.072577 0.810030 17 16 0 -1.747121 0.000037 0.162356 18 8 0 -2.679037 0.000512 -0.944129 19 8 0 -2.265963 -0.000450 1.512369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413593 1.402426 0.000000 5 C 2.413593 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816158 8 C 2.459774 1.490655 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199462 4.423554 4.829639 4.225102 14 H 3.199461 2.161053 2.918134 4.225102 4.829639 15 H 3.249020 2.161840 2.863103 4.185168 4.827056 16 H 2.161840 3.249019 4.458413 4.827056 4.185168 17 S 2.603204 2.603204 3.966787 4.965312 4.965312 18 O 3.592158 3.592158 4.895642 5.916459 5.916459 19 O 3.491593 3.491593 4.750420 5.735768 5.735768 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697349 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918134 1.109963 3.436658 5.302674 5.901772 14 H 4.423553 3.436658 1.109963 2.920425 5.008525 15 H 4.458413 3.522941 1.109800 2.822475 4.948429 16 H 2.863103 1.109800 3.522941 5.354297 5.897973 17 S 3.966787 1.779698 1.779698 4.475184 5.989450 18 O 4.895642 2.640515 2.640515 5.316897 6.919514 19 O 4.750420 2.638796 2.638796 5.183032 6.724502 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008525 2.920425 0.000000 14 H 5.901771 5.302673 3.921850 0.000000 15 H 5.897973 5.354298 4.395239 1.750311 0.000000 16 H 4.948429 2.822475 1.750311 4.395239 4.144610 17 S 5.989451 4.475184 2.428572 2.428572 2.428461 18 O 6.919514 5.316897 2.703149 2.703149 3.384079 19 O 6.724503 5.183033 3.449521 3.449521 2.714162 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 3.384079 1.446644 0.000000 19 O 2.714162 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265711 0.6766286 0.6007647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968048627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507592778 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022749 -0.000012001 0.000093054 2 6 0.000022749 0.000011925 0.000093062 3 6 0.000007387 -0.000018716 -0.000025444 4 6 -0.000014932 0.000008474 -0.000151129 5 6 -0.000014932 -0.000008358 -0.000151120 6 6 0.000007386 0.000018735 -0.000025423 7 6 0.000010305 -0.000011216 0.000195693 8 6 0.000010305 0.000011064 0.000195699 9 1 0.000000545 -0.000001685 -0.000002225 10 1 -0.000011785 -0.000003224 -0.000020766 11 1 -0.000011786 0.000003242 -0.000020762 12 1 0.000000544 0.000001687 -0.000002221 13 1 0.000006355 0.000004173 0.000046206 14 1 0.000006353 -0.000004202 0.000046204 15 1 0.000003783 -0.000028670 0.000005112 16 1 0.000003785 0.000028664 0.000005127 17 16 -0.000056245 0.000000004 0.000029235 18 8 0.000286948 0.000000032 -0.000133238 19 8 -0.000279513 0.000000072 -0.000177062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286948 RMS 0.000080015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057236869 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51742 # 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 0.743143 -0.709647 -0.105734 2 6 0 0.743223 0.709644 -0.105192 3 6 0 1.946119 1.409000 -0.174800 4 6 0 3.152899 0.697796 -0.242776 5 6 0 3.152820 -0.697966 -0.243309 6 6 0 1.945961 -1.409085 -0.175876 7 6 0 -0.600519 -1.348867 -0.016574 8 6 0 -0.600367 1.348947 -0.015543 9 1 0 1.951569 2.497408 -0.174411 10 1 0 4.095051 1.242361 -0.294521 11 1 0 4.094910 -1.242597 -0.295470 12 1 0 1.951288 -2.497495 -0.176319 13 1 0 -0.817165 -1.969392 -0.911039 14 1 0 -0.816943 1.970180 -0.909533 15 1 0 -0.657148 2.064462 0.830954 16 1 0 -0.657382 -2.065023 0.829376 17 16 0 -1.747440 0.000036 0.162890 18 8 0 -2.667518 0.000515 -0.953447 19 8 0 -2.280668 -0.000447 1.507330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427858 2.158933 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203347 4.426208 4.829273 4.221749 14 H 3.203347 2.161026 2.913635 4.221749 4.829273 15 H 3.245595 2.161699 2.866736 4.187736 4.827102 16 H 2.161699 3.245595 4.455942 4.827102 4.187736 17 S 2.603616 2.603616 3.967568 4.966362 4.966362 18 O 3.585465 3.585465 4.886284 5.904956 5.904956 19 O 3.499768 3.499768 4.762545 5.751006 5.751006 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802959 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802959 4.618647 4.994903 4.312332 13 H 2.913635 1.109980 3.443877 5.306677 5.901298 14 H 4.426209 3.443877 1.109980 2.912564 5.003563 15 H 4.455942 3.517431 1.109840 2.829065 4.952367 16 H 2.866736 1.109840 3.517432 5.350700 5.898096 17 S 3.967568 1.779656 1.779656 4.475858 5.990600 18 O 4.886284 2.640274 2.640274 5.308233 6.907148 19 O 4.762545 2.638829 2.638829 5.194167 6.740996 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003563 2.912565 0.000000 14 H 5.901298 5.306677 3.939573 0.000000 15 H 5.898096 5.350700 4.396831 1.750348 0.000000 16 H 4.952367 2.829065 1.750348 4.396832 4.129485 17 S 5.990600 4.475858 2.428453 2.428453 2.428353 18 O 6.907149 5.308234 2.702987 2.702987 3.389034 19 O 6.740996 5.194167 3.444865 3.444865 2.712407 16 17 18 19 16 H 0.000000 17 S 2.428353 0.000000 18 O 3.389034 1.446635 0.000000 19 O 2.712407 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268067 0.6764023 0.6005451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836456263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545493874 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020627 -0.000012123 0.000078788 2 6 0.000020629 0.000012064 0.000078799 3 6 0.000005347 -0.000018569 -0.000021593 4 6 -0.000016787 0.000008418 -0.000127953 5 6 -0.000016788 -0.000008318 -0.000127972 6 6 0.000005353 0.000018585 -0.000021588 7 6 0.000007089 -0.000010083 0.000166536 8 6 0.000007092 0.000009955 0.000166545 9 1 0.000000384 -0.000001673 -0.000001885 10 1 -0.000011908 -0.000003218 -0.000017459 11 1 -0.000011906 0.000003232 -0.000017458 12 1 0.000000386 0.000001675 -0.000001885 13 1 0.000006060 0.000006313 0.000042694 14 1 0.000006060 -0.000006354 0.000042688 15 1 0.000003244 -0.000027253 0.000000951 16 1 0.000003248 0.000027254 0.000000980 17 16 -0.000051852 -0.000000019 0.000025351 18 8 0.000254027 0.000000028 -0.000100870 19 8 -0.000230306 0.000000087 -0.000164670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254027 RMS 0.000068683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.067000628 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76174 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 0.697458 -0.732429 -0.667491 2 6 0 0.697659 0.733018 -0.667034 3 6 0 1.846697 1.414217 -0.077083 4 6 0 2.896171 0.724833 0.426890 5 6 0 2.895962 -0.725522 0.426458 6 6 0 1.846295 -1.414306 -0.077934 7 6 0 -0.429398 -1.421330 -1.024034 8 6 0 -0.429012 1.422446 -1.023125 9 1 0 1.828839 2.504100 -0.077072 10 1 0 3.763835 1.230824 0.849130 11 1 0 3.763478 -1.232014 0.848401 12 1 0 1.828125 -2.504183 -0.078570 13 1 0 -1.142253 -1.088401 -1.772869 14 1 0 -1.142023 1.090147 -1.772086 15 1 0 -0.543392 2.476397 -0.797610 16 1 0 -0.544059 -2.475393 -0.799179 17 16 0 -1.775639 0.000067 0.359302 18 8 0 -3.084241 0.000011 -0.202481 19 8 0 -1.377476 -0.000934 1.724255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465447 0.000000 3 C 2.505478 1.460261 0.000000 4 C 2.855804 2.455645 1.353010 0.000000 5 C 2.455645 2.855802 2.435774 1.450355 0.000000 6 C 1.460260 2.505475 2.828523 2.435776 1.353010 7 C 1.368033 2.457422 3.757346 4.215520 3.694062 8 C 2.457417 1.368028 2.464531 3.694056 4.215509 9 H 3.479042 2.182740 1.090029 2.135173 3.438422 10 H 3.944257 3.456588 2.137036 1.089566 2.181546 11 H 3.456587 3.944255 3.396044 2.181546 1.089566 12 H 2.182739 3.479040 3.918444 3.438424 2.135173 13 H 2.175572 2.815265 4.251189 4.943241 4.612581 14 H 2.815244 2.175571 3.451159 4.612587 4.943235 15 H 3.442848 2.143975 2.712915 4.049441 4.855902 16 H 2.143976 3.442852 4.622359 4.855911 4.049442 17 S 2.776159 2.776290 3.913000 4.728178 4.728091 18 O 3.879942 3.880190 5.131262 6.056963 6.056798 19 O 3.249751 3.250098 3.955093 4.524815 4.524553 6 7 8 9 10 6 C 0.000000 7 C 2.464535 0.000000 8 C 3.757335 2.843776 0.000000 9 H 3.918444 4.626594 2.676356 0.000000 10 H 3.396045 5.303382 4.595870 2.494652 0.000000 11 H 2.137035 4.595875 5.303371 4.307885 2.462839 12 H 1.090029 2.676356 4.626583 5.008283 4.307885 13 H 3.451150 1.086167 2.715729 4.960763 6.026888 14 H 4.251173 2.715682 1.086163 3.701129 5.563991 15 H 4.622349 3.905962 1.083860 2.479399 4.776547 16 H 2.712912 1.083862 3.905962 5.563042 5.917002 17 S 3.912803 2.397154 2.397430 4.410540 5.695653 18 O 5.130886 3.121434 3.122022 5.515845 7.036827 19 O 3.954517 3.235655 3.236308 4.449768 5.358746 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.563981 3.701113 0.000000 14 H 6.026883 4.960744 2.178547 0.000000 15 H 5.916992 5.563029 3.744002 1.797124 0.000000 16 H 4.776546 2.479388 1.797125 3.743953 4.951791 17 S 5.695530 4.410228 2.476306 2.476400 2.998182 18 O 7.036583 5.515222 2.724349 2.724751 3.597581 19 O 5.358366 4.448855 3.669849 3.670190 3.632172 16 17 18 19 16 H 0.000000 17 S 2.997794 0.000000 18 O 3.596693 1.424093 0.000000 19 O 3.631150 1.421841 2.573977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898734 0.6991897 0.6531276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4135389767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014223 0.000017 -0.026973 Rot= 0.999997 0.000019 0.002399 0.000000 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376600682159E-02 A.U. after 21 cycles NFock= 20 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.60D-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 0.000131251 -0.000146061 -0.000147994 2 6 0.000125176 0.000147911 -0.000147837 3 6 -0.000005094 0.000135519 0.000084246 4 6 0.000057789 -0.000019819 0.000114939 5 6 0.000057669 0.000020445 0.000115181 6 6 -0.000005657 -0.000135595 0.000082974 7 6 0.001503446 -0.001538588 -0.002366014 8 6 0.001506240 0.001538882 -0.002364378 9 1 0.000014239 0.000010241 0.000024862 10 1 0.000000510 -0.000009440 0.000013458 11 1 0.000000669 0.000009346 0.000013604 12 1 0.000014089 -0.000010480 0.000024970 13 1 0.000084250 -0.000105766 0.000238754 14 1 0.000082890 0.000104278 0.000241869 15 1 0.000259181 0.000144714 -0.000377047 16 1 0.000259515 -0.000145372 -0.000378506 17 16 -0.003895717 -0.000010700 0.004237806 18 8 -0.000436849 0.000005598 -0.000399960 19 8 0.000246404 0.000004888 0.000989075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237806 RMS 0.000989409 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 = 0.000002837 at pt 25 Maximum DWI gradient std dev = 0.049332977 at pt 28 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.696109 -0.734589 -0.669050 2 6 0 0.696302 0.735182 -0.668586 3 6 0 1.847685 1.414758 -0.076048 4 6 0 2.895982 0.725619 0.427335 5 6 0 2.895774 -0.726306 0.426903 6 6 0 1.847285 -1.414847 -0.076902 7 6 0 -0.417885 -1.429646 -1.037084 8 6 0 -0.417508 1.430763 -1.036151 9 1 0 1.829692 2.504735 -0.075662 10 1 0 3.764071 1.230477 0.850089 11 1 0 3.763714 -1.231665 0.849365 12 1 0 1.828978 -2.504819 -0.077158 13 1 0 -1.147668 -1.087767 -1.764623 14 1 0 -1.147482 1.089495 -1.763780 15 1 0 -0.526905 2.487212 -0.820745 16 1 0 -0.527560 -2.486205 -0.822353 17 16 0 -1.784109 0.000039 0.368544 18 8 0 -3.086257 0.000039 -0.204173 19 8 0 -1.376502 -0.000910 1.728726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469771 0.000000 3 C 2.509476 1.462398 0.000000 4 C 2.858970 2.457585 1.351752 0.000000 5 C 2.457582 2.858972 2.436310 1.451926 0.000000 6 C 1.462394 2.509477 2.829605 2.436312 1.351753 7 C 1.363647 2.462454 3.761254 4.215614 3.690295 8 C 2.462449 1.363638 2.460315 3.690289 4.215603 9 H 3.482864 2.183449 1.090126 2.134299 3.439292 10 H 3.947361 3.458742 2.136405 1.089578 2.182207 11 H 3.458738 3.947363 3.395749 2.182207 1.089578 12 H 2.183447 3.482865 3.919622 3.439294 2.134300 13 H 2.173598 2.815079 4.252771 4.944104 4.613336 14 H 2.815057 2.173597 3.453296 4.613349 4.944102 15 H 3.449460 2.142195 2.709872 4.046859 4.857783 16 H 2.142201 3.449466 4.627772 4.857795 4.046863 17 S 2.787070 2.787205 3.922883 4.736367 4.736273 18 O 3.880989 3.881219 5.134357 6.059080 6.058921 19 O 3.253203 3.253529 3.956856 4.524995 4.524741 6 7 8 9 10 6 C 0.000000 7 C 2.460318 0.000000 8 C 3.761242 2.860410 0.000000 9 H 3.919622 4.631985 2.669430 0.000000 10 H 3.395750 5.303435 4.591689 2.494508 0.000000 11 H 2.136405 4.591694 5.303424 4.307760 2.462142 12 H 1.090126 2.669428 4.631973 5.009555 4.307761 13 H 3.453278 1.085716 2.721545 4.962191 6.027948 14 H 4.252754 2.721484 1.085712 3.703540 5.565567 15 H 4.627758 3.924342 1.083720 2.471640 4.773211 16 H 2.709870 1.083723 3.924343 5.569889 5.918520 17 S 3.922671 2.426182 2.426466 4.419318 5.703346 18 O 5.133998 3.139737 3.140284 5.518747 7.039349 19 O 3.956300 3.257290 3.257898 4.451264 5.358526 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 5.565547 3.703512 0.000000 14 H 6.027948 4.962167 2.177263 0.000000 15 H 5.918507 5.569873 3.749230 1.796675 0.000000 16 H 4.773211 2.471626 1.796674 3.749163 4.973417 17 S 5.703211 4.418978 2.477657 2.477703 3.030016 18 O 7.039114 5.518150 2.715962 2.716273 3.621666 19 O 5.358158 4.450380 3.665667 3.665928 3.662290 16 17 18 19 16 H 0.000000 17 S 3.029615 0.000000 18 O 3.620841 1.422531 0.000000 19 O 3.661339 1.419943 2.580574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744780 0.6971700 0.6516516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1061259707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000266 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317750351536E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.94D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052824 -0.000356912 -0.000335173 2 6 -0.000052897 0.000356820 -0.000334141 3 6 0.000139472 0.000160218 0.000195953 4 6 0.000024118 0.000082908 0.000163866 5 6 0.000024212 -0.000082787 0.000163974 6 6 0.000139728 -0.000160282 0.000195979 7 6 0.002758046 -0.002289222 -0.003685457 8 6 0.002755730 0.002290118 -0.003681045 9 1 0.000020753 0.000013881 0.000036014 10 1 0.000002360 -0.000010728 0.000024672 11 1 0.000002377 0.000010747 0.000024718 12 1 0.000020784 -0.000013899 0.000036014 13 1 0.000012501 -0.000083349 0.000245381 14 1 0.000012796 0.000083441 0.000246025 15 1 0.000409357 0.000217907 -0.000589068 16 1 0.000409456 -0.000217609 -0.000589411 17 16 -0.006253076 -0.000007643 0.006835018 18 8 -0.000711981 0.000003823 -0.000608572 19 8 0.000339086 0.000002567 0.001655251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006835018 RMS 0.001591392 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 = 0.000003099 at pt 14 Maximum DWI gradient std dev = 0.029877419 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 0.695141 -0.736404 -0.670545 2 6 0 0.695334 0.736997 -0.670078 3 6 0 1.848600 1.415204 -0.075161 4 6 0 2.895879 0.726245 0.427869 5 6 0 2.895671 -0.726931 0.427437 6 6 0 1.848201 -1.415293 -0.076014 7 6 0 -0.406731 -1.437555 -1.050305 8 6 0 -0.406359 1.438676 -1.049355 9 1 0 1.830487 2.505258 -0.074200 10 1 0 3.764205 1.230162 0.851269 11 1 0 3.763849 -1.231349 0.850547 12 1 0 1.829774 -2.505343 -0.075696 13 1 0 -1.151709 -1.088073 -1.757973 14 1 0 -1.151525 1.089803 -1.757119 15 1 0 -0.509462 2.497861 -0.845311 16 1 0 -0.510114 -2.496845 -0.846935 17 16 0 -1.792681 0.000031 0.377951 18 8 0 -3.088272 0.000047 -0.205806 19 8 0 -1.375657 -0.000905 1.733415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473401 0.000000 3 C 2.512840 1.464211 0.000000 4 C 2.861661 2.459269 1.350740 0.000000 5 C 2.459266 2.861663 2.436741 1.453176 0.000000 6 C 1.464208 2.512841 2.830497 2.436742 1.350740 7 C 1.360129 2.467346 3.765057 4.215953 3.687081 8 C 2.467341 1.360122 2.456511 3.687076 4.215943 9 H 3.486117 2.184122 1.090205 2.133547 3.439957 10 H 3.949994 3.460589 2.135897 1.089582 2.182704 11 H 3.460586 3.949996 3.395491 2.182705 1.089583 12 H 2.184120 3.486117 3.920592 3.439959 2.133548 13 H 2.171871 2.815309 4.254422 4.944960 4.613863 14 H 2.815289 2.171869 3.454796 4.613873 4.944958 15 H 3.455732 2.140766 2.706609 4.044250 4.859435 16 H 2.140772 3.455736 4.632849 4.859446 4.044254 17 S 2.798381 2.798517 3.932804 4.744731 4.744636 18 O 3.882340 3.882566 5.137358 6.061269 6.061112 19 O 3.257021 3.257342 3.958805 4.525397 4.525145 6 7 8 9 10 6 C 0.000000 7 C 2.456513 0.000000 8 C 3.765046 2.876231 0.000000 9 H 3.920591 4.637208 2.663082 0.000000 10 H 3.395491 5.303716 4.587969 2.494319 0.000000 11 H 2.135897 4.587972 5.303706 4.307584 2.461512 12 H 1.090206 2.663079 4.637196 5.010601 4.307584 13 H 3.454782 1.085322 2.728029 4.963931 6.028977 14 H 4.254406 2.727974 1.085317 3.705148 5.566668 15 H 4.632836 3.942090 1.083576 2.463742 4.769662 16 H 2.706607 1.083578 3.942088 5.576429 5.919821 17 S 3.932588 2.455081 2.455359 4.428086 5.711062 18 O 5.137003 3.157616 3.158146 5.521557 7.041806 19 O 3.958255 3.279005 3.279595 4.452828 5.358347 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566651 3.705125 0.000000 14 H 6.028977 4.963910 2.177876 0.000000 15 H 5.919808 5.576413 3.755577 1.796181 0.000000 16 H 4.769662 2.463729 1.796182 3.755514 4.994706 17 S 5.710925 4.427739 2.481328 2.481372 3.063033 18 O 7.041575 5.520968 2.709891 2.710191 3.646684 19 O 5.357981 4.451952 3.663588 3.663838 3.693772 16 17 18 19 16 H 0.000000 17 S 3.062632 0.000000 18 O 3.645876 1.421031 0.000000 19 O 3.692842 1.418166 2.587205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592523 0.6950629 0.6501811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7941795019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000301 0.000000 -0.000327 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237597240977E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082594 -0.000411976 -0.000428961 2 6 -0.000082842 0.000412093 -0.000428009 3 6 0.000207575 0.000147079 0.000222167 4 6 0.000027318 0.000103969 0.000216161 5 6 0.000027397 -0.000103882 0.000216274 6 6 0.000207761 -0.000147201 0.000222280 7 6 0.003406284 -0.002603430 -0.004506137 8 6 0.003404713 0.002604817 -0.004501180 9 1 0.000022852 0.000012928 0.000043222 10 1 0.000000777 -0.000010498 0.000036359 11 1 0.000000785 0.000010514 0.000036399 12 1 0.000022878 -0.000012957 0.000043241 13 1 0.000007558 -0.000090046 0.000217581 14 1 0.000007474 0.000089995 0.000217835 15 1 0.000515314 0.000253339 -0.000739998 16 1 0.000515390 -0.000253066 -0.000740409 17 16 -0.007670723 -0.000005970 0.008441134 18 8 -0.000875422 0.000002937 -0.000697766 19 8 0.000337504 0.000001355 0.002129807 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441134 RMS 0.001947825 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 = 0.000002218 at pt 67 Maximum DWI gradient std dev = 0.016348458 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # 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 0.694508 -0.737905 -0.671999 2 6 0 0.694699 0.738499 -0.671529 3 6 0 1.849461 1.415539 -0.074411 4 6 0 2.895856 0.726733 0.428499 5 6 0 2.895648 -0.727419 0.428068 6 6 0 1.849062 -1.415629 -0.075263 7 6 0 -0.395887 -1.444953 -1.063729 8 6 0 -0.395520 1.446077 -1.062766 9 1 0 1.831222 2.505654 -0.072723 10 1 0 3.764236 1.229893 0.852678 11 1 0 3.763880 -1.231080 0.851957 12 1 0 1.830510 -2.505740 -0.074218 13 1 0 -1.154351 -1.089093 -1.753045 14 1 0 -1.154169 1.090824 -1.752183 15 1 0 -0.491254 2.508135 -0.871158 16 1 0 -0.491904 -2.507108 -0.872797 17 16 0 -1.801319 0.000025 0.387503 18 8 0 -3.090289 0.000052 -0.207322 19 8 0 -1.375005 -0.000903 1.738351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476404 0.000000 3 C 2.515621 1.465745 0.000000 4 C 2.863947 2.460750 1.349931 0.000000 5 C 2.460747 2.863949 2.437060 1.454152 0.000000 6 C 1.465742 2.515622 2.831168 2.437061 1.349932 7 C 1.357324 2.471975 3.768653 4.216460 3.684361 8 C 2.471970 1.357318 2.453104 3.684356 4.216451 9 H 3.488829 2.184740 1.090269 2.132892 3.440430 10 H 3.952228 3.462186 2.135492 1.089579 2.183074 11 H 3.462183 3.952230 3.395254 2.183075 1.089580 12 H 2.184739 3.488830 3.921325 3.440431 2.132893 13 H 2.170316 2.815805 4.256040 4.945759 4.614168 14 H 2.815787 2.170314 3.455742 4.614178 4.945758 15 H 3.461571 2.139614 2.703242 4.041660 4.860854 16 H 2.139619 3.461575 4.637517 4.860866 4.041664 17 S 2.810024 2.810160 3.942745 4.753234 4.753138 18 O 3.883966 3.884189 5.140272 6.063519 6.063363 19 O 3.261264 3.261581 3.961009 4.526082 4.525831 6 7 8 9 10 6 C 0.000000 7 C 2.453105 0.000000 8 C 3.768643 2.891030 0.000000 9 H 3.921324 4.642133 2.657304 0.000000 10 H 3.395255 5.304154 4.584674 2.494089 0.000000 11 H 2.135491 4.584677 5.304144 4.307364 2.460974 12 H 1.090270 2.657301 4.642122 5.011394 4.307365 13 H 3.455730 1.084924 2.734849 4.965817 6.029925 14 H 4.256027 2.734799 1.084919 3.706061 5.567347 15 H 4.637505 3.958924 1.083442 2.455890 4.765995 16 H 2.703241 1.083443 3.958921 5.582546 5.920910 17 S 3.942526 2.483802 2.484073 4.436816 5.718774 18 O 5.139921 3.175102 3.175618 5.524258 7.044191 19 O 3.960461 3.300848 3.301424 4.454515 5.358272 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567333 3.706041 0.000000 14 H 6.029925 4.965798 2.179918 0.000000 15 H 5.920897 5.582530 3.762642 1.795670 0.000000 16 H 4.765997 2.455878 1.795672 3.762583 5.015244 17 S 5.718635 4.436466 2.487306 2.487348 3.096952 18 O 7.043962 5.523674 2.706169 2.706462 3.672348 19 O 5.357907 4.453644 3.663699 3.663941 3.726369 16 17 18 19 16 H 0.000000 17 S 3.096553 0.000000 18 O 3.671555 1.419599 0.000000 19 O 3.725456 1.416522 2.593809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442401 0.6928690 0.6487270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4795064078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145742438292E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049410 -0.000396705 -0.000487036 2 6 -0.000049606 0.000396842 -0.000486160 3 6 0.000240593 0.000113683 0.000212269 4 6 0.000039792 0.000096418 0.000263763 5 6 0.000039841 -0.000096374 0.000263888 6 6 0.000240720 -0.000113819 0.000212461 7 6 0.003698803 -0.002621447 -0.004953006 8 6 0.003697340 0.002623161 -0.004948173 9 1 0.000022536 0.000010026 0.000046345 10 1 -0.000001748 -0.000009254 0.000046558 11 1 -0.000001741 0.000009261 0.000046599 12 1 0.000022554 -0.000010055 0.000046378 13 1 0.000021068 -0.000096899 0.000166106 14 1 0.000021009 0.000096881 0.000166334 15 1 0.000577578 0.000255395 -0.000832450 16 1 0.000577658 -0.000255062 -0.000832865 17 16 -0.008399577 -0.000004779 0.009318633 18 8 -0.000955340 0.000002247 -0.000691897 19 8 0.000257931 0.000000480 0.002442251 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318633 RMS 0.002129117 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 = 0.000001574 at pt 45 Maximum DWI gradient std dev = 0.011076612 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # 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 0.694179 -0.739140 -0.673473 2 6 0 0.694370 0.739734 -0.673000 3 6 0 1.850289 1.415766 -0.073779 4 6 0 2.895896 0.727113 0.429231 5 6 0 2.895689 -0.727800 0.428800 6 6 0 1.849891 -1.415857 -0.074631 7 6 0 -0.385294 -1.451763 -1.077361 8 6 0 -0.384930 1.452893 -1.076385 9 1 0 1.831900 2.505930 -0.071258 10 1 0 3.764170 1.229672 0.854318 11 1 0 3.763814 -1.230859 0.853598 12 1 0 1.831189 -2.506017 -0.072752 13 1 0 -1.155731 -1.090549 -1.749788 14 1 0 -1.155551 1.092282 -1.748919 15 1 0 -0.472541 2.517824 -0.898009 16 1 0 -0.473189 -2.516786 -0.899662 17 16 0 -1.809997 0.000021 0.397187 18 8 0 -3.092302 0.000056 -0.208678 19 8 0 -1.374608 -0.000903 1.743538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478874 0.000000 3 C 2.517904 1.467049 0.000000 4 C 2.865905 2.462070 1.349280 0.000000 5 C 2.462068 2.865907 2.437277 1.454913 0.000000 6 C 1.467047 2.517905 2.831623 2.437278 1.349280 7 C 1.355072 2.476256 3.771967 4.217053 3.682050 8 C 2.476251 1.355066 2.450062 3.682046 4.217044 9 H 3.491067 2.185295 1.090322 2.132315 3.440742 10 H 3.954138 3.463583 2.135166 1.089570 2.183351 11 H 3.463581 3.954140 3.395030 2.183352 1.089571 12 H 2.185294 3.491068 3.921829 3.440744 2.132316 13 H 2.168896 2.816431 4.257555 4.946484 4.614307 14 H 2.816414 2.168893 3.456271 4.614316 4.946483 15 H 3.466910 2.138671 2.699893 4.039131 4.862043 16 H 2.138676 3.466913 4.641723 4.862054 4.039136 17 S 2.821980 2.822115 3.952700 4.761840 4.761744 18 O 3.885857 3.886078 5.143115 6.065811 6.065656 19 O 3.266009 3.266324 3.963528 4.527098 4.526848 6 7 8 9 10 6 C 0.000000 7 C 2.450063 0.000000 8 C 3.771957 2.904656 0.000000 9 H 3.921829 4.646669 2.652076 0.000000 10 H 3.395031 5.304671 4.581754 2.493830 0.000000 11 H 2.135166 4.581757 5.304662 4.307115 2.460532 12 H 1.090322 2.652072 4.646658 5.011947 4.307116 13 H 3.456261 1.084531 2.741660 4.967702 6.030772 14 H 4.257544 2.741615 1.084527 3.706455 5.567708 15 H 4.641711 3.974594 1.083315 2.448287 4.762321 16 H 2.699893 1.083316 3.974590 5.588144 5.921790 17 S 3.952480 2.512319 2.512582 4.445496 5.726461 18 O 5.142767 3.192222 3.192728 5.526849 7.046497 19 O 3.962982 3.322832 3.323395 4.456388 5.358364 11 12 13 14 15 11 H 0.000000 12 H 2.493830 0.000000 13 H 5.567695 3.706439 0.000000 14 H 6.030773 4.967686 2.182831 0.000000 15 H 5.921778 5.588130 3.769964 1.795194 0.000000 16 H 4.762323 2.448276 1.795196 3.769910 5.034609 17 S 5.726321 4.445144 2.495377 2.495417 3.131398 18 O 7.046269 5.526269 2.704579 2.704867 3.698307 19 O 5.358000 4.455518 3.665865 3.666102 3.759718 16 17 18 19 16 H 0.000000 17 S 3.131004 0.000000 18 O 3.697527 1.418231 0.000000 19 O 3.758820 1.415001 2.600312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294761 0.6905905 0.6472957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1638372661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.488257948859E-03 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016603 -0.000349624 -0.000533027 2 6 0.000016437 0.000349788 -0.000532247 3 6 0.000254408 0.000074429 0.000186403 4 6 0.000053134 0.000078708 0.000305843 5 6 0.000053150 -0.000078712 0.000305990 6 6 0.000254478 -0.000074554 0.000186648 7 6 0.003762968 -0.002450502 -0.005138831 8 6 0.003761631 0.002452469 -0.005134333 9 1 0.000021045 0.000006534 0.000046377 10 1 -0.000004518 -0.000007566 0.000055000 11 1 -0.000004515 0.000007565 0.000055043 12 1 0.000021053 -0.000006559 0.000046420 13 1 0.000042504 -0.000097727 0.000106971 14 1 0.000042455 0.000097735 0.000107172 15 1 0.000602077 0.000234758 -0.000875664 16 1 0.000602165 -0.000234389 -0.000876067 17 16 -0.008638029 -0.000003866 0.009673734 18 8 -0.000978532 0.000001683 -0.000617619 19 8 0.000121487 -0.000000169 0.002632187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673734 RMS 0.002189415 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 = 0.000001109 at pt 45 Maximum DWI gradient std dev = 0.008578699 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 0.694149 -0.740150 -0.675031 2 6 0 0.694340 0.740745 -0.674556 3 6 0 1.851101 1.415897 -0.073247 4 6 0 2.895987 0.727409 0.430075 5 6 0 2.895779 -0.728096 0.429644 6 6 0 1.850703 -1.415988 -0.074098 7 6 0 -0.374905 -1.457926 -1.091210 8 6 0 -0.374545 1.459060 -1.090222 9 1 0 1.832529 2.506098 -0.069824 10 1 0 3.764007 1.229498 0.856196 11 1 0 3.763651 -1.230685 0.855477 12 1 0 1.831818 -2.506185 -0.071316 13 1 0 -1.155952 -1.092171 -1.748151 14 1 0 -1.155773 1.093906 -1.747276 15 1 0 -0.453600 2.526747 -0.925589 16 1 0 -0.454245 -2.525697 -0.927255 17 16 0 -1.818692 0.000017 0.406990 18 8 0 -3.094312 0.000059 -0.209829 19 8 0 -1.374531 -0.000904 1.748988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480896 0.000000 3 C 2.519766 1.468162 0.000000 4 C 2.867591 2.463257 1.348753 0.000000 5 C 2.463255 2.867592 2.437407 1.455505 0.000000 6 C 1.468160 2.519767 2.831885 2.437408 1.348753 7 C 1.353249 2.480129 3.774945 4.217669 3.680084 8 C 2.480125 1.353244 2.447367 3.680081 4.217661 9 H 3.492894 2.185783 1.090364 2.131800 3.440926 10 H 3.955781 3.464815 2.134904 1.089556 2.183561 11 H 3.464812 3.955782 3.394815 2.183562 1.089556 12 H 2.185782 3.492895 3.922130 3.440927 2.131801 13 H 2.167574 2.817049 4.258882 4.947095 4.614311 14 H 2.817034 2.167572 3.456493 4.614318 4.947094 15 H 3.471704 2.137893 2.696687 4.036728 4.863023 16 H 2.137897 3.471707 4.645441 4.863034 4.036732 17 S 2.834252 2.834387 3.962667 4.770517 4.770419 18 O 3.888028 3.888248 5.145908 6.068130 6.067975 19 O 3.271359 3.271672 3.966430 4.528498 4.528247 6 7 8 9 10 6 C 0.000000 7 C 2.447368 0.000000 8 C 3.774936 2.916986 0.000000 9 H 3.922130 4.650750 2.647391 0.000000 10 H 3.394816 5.305208 4.579177 2.493557 0.000000 11 H 2.134904 4.579179 5.305200 4.306850 2.460183 12 H 1.090365 2.647387 4.650740 5.012283 4.306851 13 H 3.456485 1.084151 2.748135 4.969441 6.031481 14 H 4.258872 2.748094 1.084147 3.706492 5.567826 15 H 4.645429 3.988890 1.083194 2.441136 4.758762 16 H 2.696687 1.083195 3.988885 5.593164 5.922486 17 S 3.962447 2.540615 2.540869 4.454123 5.734103 18 O 5.145560 3.209007 3.209503 5.529340 7.048721 19 O 3.965885 3.344980 3.345532 4.458516 5.358688 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567815 3.706479 0.000000 14 H 6.031483 4.969427 2.186077 0.000000 15 H 5.922474 5.593150 3.777099 1.794785 0.000000 16 H 4.758765 2.441127 1.794787 3.777049 5.052445 17 S 5.733963 4.453769 2.505341 2.505378 3.166008 18 O 7.048494 5.528762 2.704929 2.705213 3.724222 19 O 5.358324 4.457647 3.669962 3.670195 3.793481 16 17 18 19 16 H 0.000000 17 S 3.165622 0.000000 18 O 3.723453 1.416923 0.000000 19 O 3.792596 1.413591 2.606648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149766 0.6882275 0.6458907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8482880236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.486183882344E-03 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.66D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099292 -0.000292951 -0.000579415 2 6 0.000099152 0.000293168 -0.000578725 3 6 0.000258426 0.000038336 0.000155001 4 6 0.000062908 0.000059673 0.000342502 5 6 0.000062893 -0.000059727 0.000342673 6 6 0.000258446 -0.000038444 0.000155284 7 6 0.003681718 -0.002167089 -0.005141573 8 6 0.003680497 0.002169225 -0.005137539 9 1 0.000019094 0.000003277 0.000044330 10 1 -0.000007271 -0.000005824 0.000061866 11 1 -0.000007276 0.000005815 0.000061908 12 1 0.000019093 -0.000003303 0.000044379 13 1 0.000065236 -0.000090677 0.000048280 14 1 0.000065199 0.000090718 0.000048456 15 1 0.000596254 0.000200479 -0.000879430 16 1 0.000596351 -0.000200096 -0.000879802 17 16 -0.008531763 -0.000003126 0.009658099 18 8 -0.000964938 0.000001201 -0.000497095 19 8 -0.000053311 -0.000000656 0.002730804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658099 RMS 0.002167215 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= -0.0001810559 Current lowest Hessian eigenvalue = 0.0000545907 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 45 Maximum DWI gradient std dev = 0.007303601 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # 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 0.694430 -0.740973 -0.676742 2 6 0 0.694620 0.741569 -0.676266 3 6 0 1.851915 1.415947 -0.072804 4 6 0 2.896113 0.727640 0.431042 5 6 0 2.895905 -0.728327 0.430612 6 6 0 1.851517 -1.416038 -0.073654 7 6 0 -0.364691 -1.463387 -1.105283 8 6 0 -0.364334 1.464527 -1.104285 9 1 0 1.833118 2.506175 -0.068432 10 1 0 3.763746 1.229366 0.858331 11 1 0 3.763389 -1.230554 0.857614 12 1 0 1.832407 -2.506264 -0.069923 13 1 0 -1.155095 -1.093709 -1.748089 14 1 0 -1.154916 1.095447 -1.747210 15 1 0 -0.434704 2.534762 -0.953630 16 1 0 -0.435347 -2.533700 -0.955310 17 16 0 -1.827380 0.000015 0.416902 18 8 0 -3.096323 0.000061 -0.210729 19 8 0 -1.374841 -0.000906 1.754716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482542 0.000000 3 C 2.521273 1.469110 0.000000 4 C 2.869045 2.464324 1.348323 0.000000 5 C 2.464323 2.869046 2.437468 1.455967 0.000000 6 C 1.469109 2.521273 2.831985 2.437469 1.348324 7 C 1.351763 2.483551 3.777554 4.218262 3.678419 8 C 2.483547 1.351759 2.445010 3.678416 4.218254 9 H 3.494371 2.186201 1.090399 2.131342 3.441012 10 H 3.957194 3.465900 2.134694 1.089537 2.183724 11 H 3.465898 3.957196 3.394610 2.183725 1.089538 12 H 2.186201 3.494371 3.922260 3.441013 2.131343 13 H 2.166321 2.817534 4.259937 4.947546 4.614200 14 H 2.817520 2.166318 3.456500 4.614206 4.947545 15 H 3.475924 2.137252 2.693739 4.034519 4.863828 16 H 2.137256 3.475928 4.648666 4.863839 4.034524 17 S 2.846865 2.846999 3.972643 4.779228 4.779130 18 O 3.890515 3.890733 5.148671 6.070463 6.070310 19 O 3.277434 3.277745 3.969793 4.530335 4.530084 6 7 8 9 10 6 C 0.000000 7 C 2.445010 0.000000 8 C 3.777546 2.927914 0.000000 9 H 3.922260 4.654336 2.643259 0.000000 10 H 3.394610 5.305722 4.576920 2.493282 0.000000 11 H 2.134694 4.576922 5.305714 4.306582 2.459920 12 H 1.090400 2.643255 4.654327 5.012440 4.306583 13 H 3.456493 1.083790 2.753972 4.970898 6.032006 14 H 4.259928 2.753935 1.083786 3.706319 5.567765 15 H 4.648654 4.001637 1.083075 2.434627 4.755443 16 H 2.693739 1.083076 4.001631 5.597573 5.923034 17 S 3.972422 2.568667 2.568912 4.462694 5.741677 18 O 5.148325 3.225480 3.225968 5.531749 7.050859 19 O 3.969248 3.367321 3.367864 4.460978 5.359305 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 5.567755 3.706308 0.000000 14 H 6.032007 4.970886 2.189156 0.000000 15 H 5.923022 5.597560 3.783640 1.794464 0.000000 16 H 4.755446 2.434619 1.794466 3.783595 5.068462 17 S 5.741535 4.462339 2.517018 2.517053 3.200445 18 O 7.050633 5.531173 2.707060 2.707342 3.749777 19 O 5.358940 4.460109 3.675888 3.676118 3.827350 16 17 18 19 16 H 0.000000 17 S 3.200067 0.000000 18 O 3.749018 1.415675 0.000000 19 O 3.826478 1.412282 2.612752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007457 0.6857787 0.6445139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5335145235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143544718588E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.17D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190181 -0.000237760 -0.000631340 2 6 0.000190057 0.000238024 -0.000630741 3 6 0.000257974 0.000010256 0.000122590 4 6 0.000067082 0.000042976 0.000374310 5 6 0.000067033 -0.000043077 0.000374501 6 6 0.000257940 -0.000010337 0.000122883 7 6 0.003508500 -0.001825846 -0.005016047 8 6 0.003507400 0.001828091 -0.005012545 9 1 0.000017081 0.000000697 0.000041003 10 1 -0.000009971 -0.000004272 0.000067538 11 1 -0.000009980 0.000004255 0.000067583 12 1 0.000017071 -0.000000717 0.000041055 13 1 0.000085941 -0.000076543 -0.000005646 14 1 0.000085906 0.000076603 -0.000005505 15 1 0.000567563 0.000159839 -0.000853133 16 1 0.000567670 -0.000159447 -0.000853470 17 16 -0.008187590 -0.000002484 0.009382644 18 8 -0.000929164 0.000000775 -0.000348233 19 8 -0.000250694 -0.000001034 0.002762554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009382644 RMS 0.002089880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006530069 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70990 # 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 0.695047 -0.741639 -0.678680 2 6 0 0.695238 0.742235 -0.678202 3 6 0 1.852747 1.415936 -0.072444 4 6 0 2.896259 0.727820 0.432150 5 6 0 2.896051 -0.728507 0.431720 6 6 0 1.852349 -1.416028 -0.073293 7 6 0 -0.354633 -1.468102 -1.119580 8 6 0 -0.354280 1.469248 -1.118574 9 1 0 1.833677 2.506183 -0.067094 10 1 0 3.763374 1.229270 0.860756 11 1 0 3.763017 -1.230458 0.860041 12 1 0 1.832965 -2.506273 -0.068583 13 1 0 -1.153218 -1.094939 -1.749567 14 1 0 -1.153040 1.096681 -1.748684 15 1 0 -0.416119 2.541759 -0.981874 16 1 0 -0.416759 -2.540684 -0.983565 17 16 0 -1.836032 0.000012 0.426906 18 8 0 -3.098341 0.000063 -0.211332 19 8 0 -1.375611 -0.000908 1.760743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483874 0.000000 3 C 2.522483 1.469913 0.000000 4 C 2.870293 2.465275 1.347975 0.000000 5 C 2.465274 2.870294 2.437478 1.456327 0.000000 6 C 1.469912 2.522483 2.831964 2.437479 1.347975 7 C 1.350545 2.486490 3.779775 4.218796 3.677020 8 C 2.486486 1.350541 2.442989 3.677018 4.218789 9 H 3.495549 2.186552 1.090427 2.130939 3.441028 10 H 3.958406 3.466851 2.134527 1.089516 2.183853 11 H 3.466850 3.958407 3.394417 2.183853 1.089516 12 H 2.186552 3.495549 3.922261 3.441029 2.130940 13 H 2.165111 2.817769 4.260641 4.947787 4.613985 14 H 2.817756 2.165108 3.456365 4.613991 4.947788 15 H 3.479557 2.136730 2.691150 4.032577 4.864499 16 H 2.136734 3.479560 4.651413 4.864509 4.032582 17 S 2.859848 2.859980 3.982623 4.787934 4.787836 18 O 3.893371 3.893588 5.151433 6.072803 6.072649 19 O 3.284371 3.284681 3.973703 4.532668 4.532416 6 7 8 9 10 6 C 0.000000 7 C 2.442990 0.000000 8 C 3.779767 2.937350 0.000000 9 H 3.922260 4.657400 2.639696 0.000000 10 H 3.394417 5.306179 4.574976 2.493019 0.000000 11 H 2.134526 4.574978 5.306173 4.306324 2.459729 12 H 1.090427 2.639694 4.657391 5.012456 4.306324 13 H 3.456360 1.083453 2.758897 4.971955 6.032298 14 H 4.260634 2.758864 1.083450 3.706065 5.567575 15 H 4.651402 4.012696 1.082954 2.428923 4.752481 16 H 2.691151 1.082955 4.012691 5.601361 5.923477 17 S 3.982402 2.596444 2.596681 4.471207 5.749144 18 O 5.151087 3.241659 3.242140 5.534099 7.052905 19 O 3.973157 3.389884 3.390419 4.463857 5.360269 11 12 13 14 15 11 H 0.000000 12 H 2.493019 0.000000 13 H 5.567566 3.706057 0.000000 14 H 6.032300 4.971945 2.191620 0.000000 15 H 5.923466 5.601348 3.789227 1.794242 0.000000 16 H 4.752484 2.428916 1.794243 3.789187 5.082443 17 S 5.749002 4.470852 2.530254 2.530286 3.234392 18 O 7.052678 5.533523 2.710849 2.711128 3.774689 19 O 5.359903 4.462986 3.683563 3.683791 3.861053 16 17 18 19 16 H 0.000000 17 S 3.234022 0.000000 18 O 3.773940 1.414487 0.000000 19 O 3.860192 1.411067 2.618565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867800 0.6832424 0.6431659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2198424678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233980648215E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283739 -0.000188852 -0.000689371 2 6 0.000283635 0.000189185 -0.000688858 3 6 0.000256071 -0.000008061 0.000090422 4 6 0.000064939 0.000029785 0.000401994 5 6 0.000064861 -0.000029932 0.000402198 6 6 0.000255993 0.000008009 0.000090710 7 6 0.003279157 -0.001466095 -0.004801578 8 6 0.003278170 0.001468383 -0.004798626 9 1 0.000015271 -0.000001060 0.000036898 10 1 -0.000012689 -0.000003040 0.000072408 11 1 -0.000012706 0.000003016 0.000072454 12 1 0.000015253 0.000001042 0.000036951 13 1 0.000102987 -0.000057255 -0.000052588 14 1 0.000102958 0.000057339 -0.000052480 15 1 0.000522999 0.000118346 -0.000805234 16 1 0.000523108 -0.000117959 -0.000805528 17 16 -0.007684651 -0.000001922 0.008929294 18 8 -0.000881643 0.000000398 -0.000185270 19 8 -0.000457452 -0.000001326 0.002746203 ------------------------------------------------------------------- Cartesian Forces: Max 0.008929294 RMS 0.001977144 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 = 0.000000365 at pt 45 Maximum DWI gradient std dev = 0.006029749 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95417 # 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 0.696037 -0.742172 -0.680921 2 6 0 0.696227 0.742770 -0.680441 3 6 0 1.853613 1.415886 -0.072168 4 6 0 2.896407 0.727962 0.433417 5 6 0 2.896198 -0.728649 0.432987 6 6 0 1.853215 -1.415978 -0.073016 7 6 0 -0.344729 -1.472035 -1.134092 8 6 0 -0.344378 1.473189 -1.133077 9 1 0 1.834218 2.506143 -0.065822 10 1 0 3.762875 1.229202 0.863517 11 1 0 3.762517 -1.230391 0.862803 12 1 0 1.833506 -2.506233 -0.067309 13 1 0 -1.150373 -1.095666 -1.752549 14 1 0 -1.150195 1.097412 -1.751663 15 1 0 -0.398092 2.547667 -1.010067 16 1 0 -0.398729 -2.546578 -1.011769 17 16 0 -1.844616 0.000010 0.436983 18 8 0 -3.100378 0.000063 -0.211591 19 8 0 -1.376915 -0.000911 1.767093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484943 0.000000 3 C 2.523447 1.470587 0.000000 4 C 2.871354 2.466109 1.347692 0.000000 5 C 2.466107 2.871354 2.437457 1.456611 0.000000 6 C 1.470586 2.523447 2.831865 2.437458 1.347692 7 C 1.349540 2.488926 3.781599 4.219246 3.675864 8 C 2.488923 1.349537 2.441307 3.675861 4.219240 9 H 3.496478 2.186839 1.090448 2.130590 3.441002 10 H 3.959432 3.467673 2.134394 1.089493 2.183956 11 H 3.467671 3.959433 3.394241 2.183957 1.089493 12 H 2.186840 3.496478 3.922174 3.441003 2.130591 13 H 2.163925 2.817657 4.260928 4.947776 4.613676 14 H 2.817646 2.163922 3.456153 4.613681 4.947777 15 H 3.482600 2.136314 2.689007 4.030967 4.865080 16 H 2.136318 3.482603 4.653711 4.865089 4.030972 17 S 2.873232 2.873363 3.992599 4.796585 4.796487 18 O 3.896659 3.896876 5.154224 6.075138 6.074984 19 O 3.292319 3.292629 3.978255 4.535552 4.535299 6 7 8 9 10 6 C 0.000000 7 C 2.441308 0.000000 8 C 3.781592 2.945225 0.000000 9 H 3.922174 4.659927 2.636724 0.000000 10 H 3.394241 5.306556 4.573341 2.492783 0.000000 11 H 2.134393 4.573342 5.306551 4.306086 2.459594 12 H 1.090448 2.636722 4.659919 5.012377 4.306086 13 H 3.456150 1.083146 2.762678 4.972511 6.032314 14 H 4.260922 2.762649 1.083143 3.705848 5.567297 15 H 4.653701 4.021970 1.082829 2.424156 4.749980 16 H 2.689008 1.082830 4.021965 5.604540 5.923864 17 S 3.992378 2.623901 2.624130 4.479659 5.756457 18 O 5.153878 3.257558 3.258032 5.536418 7.054848 19 O 3.977707 3.412695 3.413223 4.467245 5.361630 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567289 3.705842 0.000000 14 H 6.032317 4.972502 2.193078 0.000000 15 H 5.923853 5.604528 3.793558 1.794120 0.000000 16 H 4.749983 2.424151 1.794121 3.793522 5.094246 17 S 5.756315 4.479303 2.544903 2.544933 3.267559 18 O 7.054621 5.535843 2.716191 2.716469 3.798710 19 O 5.361262 4.466371 3.692924 3.693150 3.894350 16 17 18 19 16 H 0.000000 17 S 3.267199 0.000000 18 O 3.797970 1.413360 0.000000 19 O 3.893500 1.409942 2.624027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730716 0.6806178 0.6418465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9073742801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318743677860E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375293 -0.000147781 -0.000751233 2 6 0.000375207 0.000148180 -0.000750800 3 6 0.000254458 -0.000017041 0.000058082 4 6 0.000056539 0.000020145 0.000426263 5 6 0.000056432 -0.000020331 0.000426474 6 6 0.000254335 0.000017021 0.000058347 7 6 0.003018832 -0.001116180 -0.004527352 8 6 0.003017963 0.001118466 -0.004524943 9 1 0.000013838 -0.000002012 0.000032232 10 1 -0.000015523 -0.000002169 0.000076778 11 1 -0.000015544 0.000002138 0.000076826 12 1 0.000013813 0.000002000 0.000032282 13 1 0.000115741 -0.000035274 -0.000091389 14 1 0.000115713 0.000035371 -0.000091316 15 1 0.000468816 0.000079907 -0.000743109 16 1 0.000468924 -0.000079531 -0.000743359 17 16 -0.007082579 -0.000001405 0.008359864 18 8 -0.000829574 0.000000058 -0.000019454 19 8 -0.000662685 -0.000001561 0.002695805 ------------------------------------------------------------------- Cartesian Forces: Max 0.008359864 RMS 0.001843503 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 = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005660188 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19844 # 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 0.697434 -0.742596 -0.683538 2 6 0 0.697623 0.743195 -0.683057 3 6 0 1.854533 1.415819 -0.071987 4 6 0 2.896537 0.728074 0.434866 5 6 0 2.896328 -0.728762 0.434437 6 6 0 1.854134 -1.415911 -0.072835 7 6 0 -0.334984 -1.475170 -1.148793 8 6 0 -0.334636 1.476331 -1.147770 9 1 0 1.834761 2.506077 -0.064640 10 1 0 3.762220 1.229153 0.866670 11 1 0 3.761861 -1.230344 0.865958 12 1 0 1.834047 -2.506168 -0.066125 13 1 0 -1.146609 -1.095736 -1.756989 14 1 0 -1.146433 1.097487 -1.756100 15 1 0 -0.380846 2.552455 -1.037965 16 1 0 -0.381480 -2.551352 -1.039678 17 16 0 -1.853092 0.000009 0.447105 18 8 0 -3.102445 0.000063 -0.211460 19 8 0 -1.378831 -0.000916 1.773789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485791 0.000000 3 C 2.524208 1.471145 0.000000 4 C 2.872238 2.466819 1.347466 0.000000 5 C 2.466818 2.872238 2.437423 1.456836 0.000000 6 C 1.471145 2.524208 2.831730 2.437424 1.347466 7 C 1.348708 2.490849 3.783029 4.219595 3.674930 8 C 2.490846 1.348705 2.439965 3.674928 4.219590 9 H 3.497202 2.187070 1.090462 2.130298 3.440957 10 H 3.960285 3.468366 2.134290 1.089469 2.184040 11 H 3.468365 3.960286 3.394087 2.184040 1.089470 12 H 2.187070 3.497203 3.922044 3.440958 2.130298 13 H 2.162753 2.817125 4.260750 4.947478 4.613280 14 H 2.817115 2.162750 3.455917 4.613285 4.947479 15 H 3.485064 2.135996 2.687373 4.029744 4.865616 16 H 2.135999 3.485066 4.655602 4.865625 4.029748 17 S 2.887039 2.887168 4.002556 4.805122 4.805024 18 O 3.900446 3.900663 5.157078 6.077460 6.077306 19 O 3.301427 3.301735 3.983550 4.539043 4.538789 6 7 8 9 10 6 C 0.000000 7 C 2.439966 0.000000 8 C 3.783023 2.951501 0.000000 9 H 3.922044 4.661921 2.634356 0.000000 10 H 3.394087 5.306838 4.572012 2.492583 0.000000 11 H 2.134289 4.572013 5.306834 4.305877 2.459498 12 H 1.090463 2.634355 4.661914 5.012245 4.305877 13 H 3.455915 1.082870 2.765136 4.972491 6.032023 14 H 4.260745 2.765110 1.082868 3.705763 5.566968 15 H 4.655592 4.029410 1.082698 2.420419 4.748027 16 H 2.687374 1.082699 4.029406 5.607140 5.924241 17 S 4.002335 2.650980 2.651200 4.488042 5.763554 18 O 5.156731 3.273186 3.273655 5.538743 7.056675 19 O 3.983000 3.435772 3.436293 4.471242 5.363426 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 5.566961 3.705760 0.000000 14 H 6.032026 4.972485 2.193223 0.000000 15 H 5.924232 5.607129 3.796404 1.794094 0.000000 16 H 4.748030 2.420415 1.794095 3.796372 5.103808 17 S 5.763411 4.487685 2.560821 2.560847 3.299685 18 O 7.056447 5.538165 2.723000 2.723277 3.821638 19 O 5.363056 4.470365 3.703910 3.704135 3.927039 16 17 18 19 16 H 0.000000 17 S 3.299335 0.000000 18 O 3.820905 1.412300 0.000000 19 O 3.926198 1.408906 2.629080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596095 0.6779057 0.6405550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5960712671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397236702122E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460375 -0.000114550 -0.000813076 2 6 0.000460315 0.000115028 -0.000812717 3 6 0.000254046 -0.000018500 0.000024531 4 6 0.000042420 0.000013618 0.000447642 5 6 0.000042290 -0.000013840 0.000447853 6 6 0.000253890 0.000018511 0.000024770 7 6 0.002745942 -0.000796422 -0.004215644 8 6 0.002745186 0.000798659 -0.004213745 9 1 0.000012920 -0.000002313 0.000027016 10 1 -0.000018553 -0.000001635 0.000080823 11 1 -0.000018580 0.000001597 0.000080870 12 1 0.000012890 0.000002303 0.000027063 13 1 0.000124085 -0.000013029 -0.000121577 14 1 0.000124061 0.000013141 -0.000121534 15 1 0.000410448 0.000046983 -0.000673090 16 1 0.000410548 -0.000046628 -0.000673290 17 16 -0.006427271 -0.000000928 0.007721967 18 8 -0.000777465 -0.000000246 0.000140514 19 8 -0.000857546 -0.000001751 0.002621625 ------------------------------------------------------------------- Cartesian Forces: Max 0.007721967 RMS 0.001699734 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 = 0.000000145 at pt 33 Maximum DWI gradient std dev = 0.005331129 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44270 # 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 0.699271 -0.742927 -0.686599 2 6 0 0.699461 0.743529 -0.686117 3 6 0 1.855524 1.415753 -0.071923 4 6 0 2.896624 0.728165 0.436521 5 6 0 2.896415 -0.728854 0.436093 6 6 0 1.855125 -1.415845 -0.072770 7 6 0 -0.325409 -1.477508 -1.163639 8 6 0 -0.325063 1.478677 -1.162611 9 1 0 1.835330 2.506004 -0.063588 10 1 0 3.761376 1.229116 0.870280 11 1 0 3.761016 -1.230309 0.869570 12 1 0 1.834615 -2.506095 -0.065071 13 1 0 -1.141989 -1.095049 -1.762812 14 1 0 -1.141813 1.096805 -1.761923 15 1 0 -0.364562 2.556136 -1.065338 16 1 0 -0.365192 -2.555019 -1.067060 17 16 0 -1.861411 0.000008 0.457235 18 8 0 -3.104557 0.000062 -0.210894 19 8 0 -1.381431 -0.000921 1.780855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486456 0.000000 3 C 2.524807 1.471598 0.000000 4 C 2.872956 2.467404 1.347287 0.000000 5 C 2.467403 2.872956 2.437392 1.457020 0.000000 6 C 1.471598 2.524807 2.831599 2.437392 1.347288 7 C 1.348015 2.492266 3.784081 4.219835 3.674204 8 C 2.492263 1.348013 2.438959 3.674202 4.219831 9 H 3.497760 2.187249 1.090470 2.130063 3.440915 10 H 3.960974 3.468932 2.134210 1.089446 2.184107 11 H 3.468931 3.960974 3.393959 2.184107 1.089447 12 H 2.187250 3.497761 3.921910 3.440915 2.130063 13 H 2.161589 2.816128 4.260084 4.946876 4.612808 14 H 2.816120 2.161586 3.455699 4.612812 4.946877 15 H 3.486976 2.135766 2.686285 4.028944 4.866151 16 H 2.135768 3.486978 4.657135 4.866159 4.028948 17 S 2.901276 2.901403 4.012474 4.813475 4.813377 18 O 3.904796 3.905013 5.160028 6.079758 6.079603 19 O 3.311831 3.312139 3.989691 4.543188 4.542933 6 7 8 9 10 6 C 0.000000 7 C 2.438960 0.000000 8 C 3.784076 2.956186 0.000000 9 H 3.921910 4.663397 2.632594 0.000000 10 H 3.393959 5.307019 4.570986 2.492430 0.000000 11 H 2.134210 4.570986 5.307015 4.305704 2.459425 12 H 1.090470 2.632593 4.663391 5.012099 4.305704 13 H 3.455698 1.082630 2.766166 4.971858 6.031410 14 H 4.260081 2.766143 1.082627 3.705882 5.566620 15 H 4.657127 4.035031 1.082561 2.417755 4.746679 16 H 2.686286 1.082562 4.035027 5.609207 5.924654 17 S 4.012254 2.677609 2.677822 4.496350 5.770359 18 O 5.159681 3.288556 3.289020 5.541112 7.058366 19 O 3.989139 3.459124 3.459641 4.475957 5.365687 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566614 3.705880 0.000000 14 H 6.031414 4.971853 2.191854 0.000000 15 H 5.924645 5.609197 3.797632 1.794156 0.000000 16 H 4.746681 2.417752 1.794157 3.797604 5.111155 17 S 5.770215 4.495994 2.577853 2.577877 3.330552 18 O 7.058137 5.540532 2.731188 2.731465 3.843326 19 O 5.365314 4.475074 3.716453 3.716678 3.958961 16 17 18 19 16 H 0.000000 17 S 3.330211 0.000000 18 O 3.842600 1.411314 0.000000 19 O 3.958128 1.407960 2.633671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463808 0.6751099 0.6392899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2858155898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469292610541E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534845 -0.000088298 -0.000870336 2 6 0.000534807 0.000088845 -0.000870049 3 6 0.000255153 -0.000014907 -0.000011195 4 6 0.000023504 0.000009565 0.000466402 5 6 0.000023355 -0.000009814 0.000466608 6 6 0.000254964 0.000014951 -0.000010991 7 6 0.002474242 -0.000520544 -0.003884143 8 6 0.002473606 0.000522708 -0.003882706 9 1 0.000012626 -0.000002146 0.000021160 10 1 -0.000021803 -0.000001380 0.000084566 11 1 -0.000021833 0.000001336 0.000084611 12 1 0.000012590 0.000002142 0.000021203 13 1 0.000128277 0.000007279 -0.000143228 14 1 0.000128256 -0.000007159 -0.000143216 15 1 0.000352356 0.000020792 -0.000600308 16 1 0.000352447 -0.000020462 -0.000600466 17 16 -0.005754314 -0.000000482 0.007052967 18 8 -0.000728079 -0.000000522 0.000287888 19 8 -0.001034999 -0.000001904 0.002531235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007052967 RMS 0.001553857 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 = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004994609 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68696 # 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 0.701571 -0.743183 -0.690161 2 6 0 0.701760 0.743787 -0.689678 3 6 0 1.856607 1.415705 -0.072008 4 6 0 2.896645 0.728241 0.438409 5 6 0 2.896435 -0.728931 0.437982 6 6 0 1.856207 -1.415797 -0.072854 7 6 0 -0.316019 -1.479085 -1.178574 8 6 0 -0.315675 1.480263 -1.177540 9 1 0 1.835958 2.505941 -0.062727 10 1 0 3.760302 1.229083 0.874414 11 1 0 3.759941 -1.230278 0.873706 12 1 0 1.835242 -2.506032 -0.064208 13 1 0 -1.136590 -1.093570 -1.769915 14 1 0 -1.136414 1.095333 -1.769026 15 1 0 -0.349363 2.558767 -1.091978 16 1 0 -0.349990 -2.557636 -1.093707 17 16 0 -1.869521 0.000007 0.467329 18 8 0 -3.106725 0.000060 -0.209855 19 8 0 -1.384783 -0.000927 1.788305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486970 0.000000 3 C 2.525276 1.471958 0.000000 4 C 2.873519 2.467862 1.347149 0.000000 5 C 2.467861 2.873519 2.437375 1.457173 0.000000 6 C 1.471958 2.525276 2.831502 2.437376 1.347149 7 C 1.347437 2.493201 3.784785 4.219968 3.673668 8 C 2.493198 1.347435 2.438274 3.673667 4.219964 9 H 3.498187 2.187386 1.090470 2.129884 3.440889 10 H 3.961510 3.469377 2.134150 1.089425 2.184161 11 H 3.469376 3.961511 3.393859 2.184161 1.089425 12 H 2.187387 3.498187 3.921803 3.440890 2.129885 13 H 2.160433 2.814662 4.258940 4.945975 4.612272 14 H 2.814654 2.160430 3.455529 4.612276 4.945977 15 H 3.488380 2.135616 2.685746 4.028582 4.866717 16 H 2.135619 3.488382 4.658366 4.866724 4.028586 17 S 2.915927 2.916052 4.022327 4.821566 4.821467 18 O 3.909759 3.909977 5.163111 6.082018 6.081862 19 O 3.323644 3.323952 3.996776 4.548025 4.547767 6 7 8 9 10 6 C 0.000000 7 C 2.438275 0.000000 8 C 3.784780 2.959347 0.000000 9 H 3.921803 4.664391 2.631416 0.000000 10 H 3.393859 5.307101 4.570251 2.492328 0.000000 11 H 2.134150 4.570252 5.307098 4.305571 2.459360 12 H 1.090471 2.631416 4.664386 5.011973 4.305572 13 H 3.455528 1.082425 2.765759 4.970614 6.030484 14 H 4.258938 2.765738 1.082422 3.706247 5.566281 15 H 4.658359 4.038918 1.082417 2.416149 4.745956 16 H 2.685748 1.082418 4.038914 5.610802 5.925136 17 S 4.022107 2.703716 2.703921 4.504580 5.776786 18 O 5.162762 3.303684 3.304145 5.543573 7.059900 19 O 3.996221 3.482754 3.483267 4.481504 5.368428 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566276 3.706247 0.000000 14 H 6.030488 4.970610 2.188903 0.000000 15 H 5.925128 5.610792 3.797221 1.794292 0.000000 16 H 4.745959 2.416147 1.794292 3.797196 5.116403 17 S 5.776641 4.504224 2.595835 2.595856 3.359995 18 O 7.059669 5.542990 2.740665 2.740941 3.863699 19 O 5.368051 4.480615 3.730468 3.730693 3.990007 16 17 18 19 16 H 0.000000 17 S 3.359665 0.000000 18 O 3.862977 1.410408 0.000000 19 O 3.989179 1.407106 2.637751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333692 0.6722372 0.6380490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9764244789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535048241142E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595296 -0.000067916 -0.000918702 2 6 0.000595282 0.000068525 -0.000918475 3 6 0.000257606 -0.000008840 -0.000049492 4 6 0.000001003 0.000007286 0.000482456 5 6 0.000000841 -0.000007558 0.000482645 6 6 0.000257389 0.000008921 -0.000049320 7 6 0.002213901 -0.000296315 -0.003546981 8 6 0.002213387 0.000298380 -0.003545952 9 1 0.000013010 -0.000001711 0.000014600 10 1 -0.000025238 -0.000001325 0.000087903 11 1 -0.000025270 0.000001276 0.000087945 12 1 0.000012971 0.000001711 0.000014636 13 1 0.000128827 0.000023956 -0.000156812 14 1 0.000128810 -0.000023832 -0.000156823 15 1 0.000297941 0.000001543 -0.000528773 16 1 0.000298019 -0.000001239 -0.000528891 17 16 -0.005091323 -0.000000065 0.006382238 18 8 -0.000682682 -0.000000766 0.000417718 19 8 -0.001189770 -0.000002032 0.002430080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382238 RMS 0.001411700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631198 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # 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 0.704338 -0.743377 -0.694263 2 6 0 0.704527 0.743984 -0.693779 3 6 0 1.857800 1.415684 -0.072280 4 6 0 2.896570 0.728307 0.440553 5 6 0 2.896359 -0.728998 0.440126 6 6 0 1.857399 -1.415775 -0.073126 7 6 0 -0.306825 -1.479967 -1.193526 8 6 0 -0.306484 1.481154 -1.192489 9 1 0 1.836690 2.505898 -0.062139 10 1 0 3.758956 1.229048 0.879131 11 1 0 3.758593 -1.230246 0.878426 12 1 0 1.835971 -2.505989 -0.063619 13 1 0 -1.130506 -1.091339 -1.778154 14 1 0 -1.130331 1.093108 -1.777266 15 1 0 -0.335304 2.560453 -1.117707 16 1 0 -0.335928 -2.559307 -1.119443 17 16 0 -1.877370 0.000008 0.477339 18 8 0 -3.108962 0.000057 -0.208316 19 8 0 -1.388940 -0.000934 1.796147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487361 0.000000 3 C 2.525645 1.472237 0.000000 4 C 2.873942 2.468199 1.347044 0.000000 5 C 2.468198 2.873942 2.437381 1.457305 0.000000 6 C 1.472237 2.525645 2.831460 2.437382 1.347045 7 C 1.346952 2.493700 3.785180 4.220003 3.673304 8 C 2.493698 1.346950 2.437884 3.673303 4.220001 9 H 3.498513 2.187488 1.090465 2.129760 3.440890 10 H 3.961909 3.469708 2.134107 1.089405 2.184203 11 H 3.469707 3.961910 3.393789 2.184204 1.089405 12 H 2.187489 3.498513 3.921744 3.440891 2.129760 13 H 2.159293 2.812761 4.257363 4.944806 4.611692 14 H 2.812754 2.159290 3.455424 4.611695 4.944809 15 H 3.489334 2.135538 2.685725 4.028640 4.867338 16 H 2.135540 3.489336 4.659351 4.867344 4.028644 17 S 2.930953 2.931077 4.032086 4.829314 4.829216 18 O 3.915367 3.915585 5.166356 6.084225 6.084068 19 O 3.336941 3.337250 4.004890 4.553572 4.553313 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785177 2.961122 0.000000 9 H 3.921743 4.664956 2.630776 0.000000 10 H 3.393789 5.307094 4.569789 2.492277 0.000000 11 H 2.134107 4.569789 5.307092 4.305479 2.459294 12 H 1.090466 2.630776 4.664951 5.011887 4.305479 13 H 3.455424 1.082253 2.764007 4.968809 6.029278 14 H 4.257361 2.763989 1.082251 3.706865 5.565973 15 H 4.659344 4.041232 1.082270 2.415524 4.745837 16 H 2.685727 1.082270 4.041229 5.611993 5.925708 17 S 4.031867 2.729235 2.729433 4.512733 5.782746 18 O 5.166004 3.318597 3.319056 5.546177 7.061251 19 O 4.004332 3.506659 3.507170 4.487997 5.371649 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565968 3.706865 0.000000 14 H 6.029283 4.968806 2.184447 0.000000 15 H 5.925702 5.611984 3.795275 1.794487 0.000000 16 H 4.745839 2.415523 1.794487 3.795253 5.119760 17 S 5.782601 4.512378 2.614592 2.614609 3.387922 18 O 7.061018 5.545590 2.751332 2.751609 3.882756 19 O 5.371268 4.487102 3.745851 3.746077 4.020124 16 17 18 19 16 H 0.000000 17 S 3.387602 0.000000 18 O 3.882037 1.409589 0.000000 19 O 4.019300 1.406350 2.641278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205554 0.6692977 0.6368292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6676632352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594839743127E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639511 -0.000052287 -0.000954790 2 6 0.000639523 0.000052949 -0.000954627 3 6 0.000260972 -0.000002511 -0.000089785 4 6 -0.000023705 0.000006223 0.000495310 5 6 -0.000023874 -0.000006509 0.000495477 6 6 0.000260733 0.000002627 -0.000089646 7 6 0.001972053 -0.000125948 -0.003215345 8 6 0.001971666 0.000127900 -0.003214662 9 1 0.000014052 -0.000001176 0.000007385 10 1 -0.000028765 -0.000001396 0.000090634 11 1 -0.000028798 0.000001344 0.000090672 12 1 0.000014010 0.000001181 0.000007414 13 1 0.000126344 0.000035981 -0.000163263 14 1 0.000126332 -0.000035856 -0.000163293 15 1 0.000249462 -0.000011324 -0.000461332 16 1 0.000249523 0.000011601 -0.000461413 17 16 -0.004459217 0.000000326 0.005732522 18 8 -0.000641459 -0.000000985 0.000526710 19 8 -0.001318361 -0.000002141 0.002322031 ------------------------------------------------------------------- Cartesian Forces: Max 0.005732522 RMS 0.001277292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.004244317 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17546 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707559 -0.743522 -0.698923 2 6 0 0.707749 0.744132 -0.698439 3 6 0 1.859120 1.415694 -0.072785 4 6 0 2.896374 0.728364 0.442972 5 6 0 2.896162 -0.729057 0.442546 6 6 0 1.858718 -1.415785 -0.073629 7 6 0 -0.297833 -1.480255 -1.208419 8 6 0 -0.297494 1.481451 -1.207380 9 1 0 1.837572 2.505882 -0.061920 10 1 0 3.757299 1.229010 0.884478 11 1 0 3.756934 -1.230211 0.883775 12 1 0 1.836851 -2.505973 -0.063398 13 1 0 -1.123848 -1.088465 -1.787359 14 1 0 -1.123673 1.090243 -1.786475 15 1 0 -0.322367 2.561332 -1.142390 16 1 0 -0.322988 -2.560172 -1.144131 17 16 0 -1.884908 0.000009 0.487217 18 8 0 -3.111278 0.000053 -0.206262 19 8 0 -1.393938 -0.000941 1.804381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525937 1.472446 0.000000 4 C 2.874244 2.468430 1.346968 0.000000 5 C 2.468429 2.874245 2.437412 1.457421 0.000000 6 C 1.472446 2.525937 2.831479 2.437413 1.346968 7 C 1.346543 2.493827 3.785319 4.219959 3.673090 8 C 2.493825 1.346541 2.437748 3.673090 4.219957 9 H 3.498761 2.187561 1.090455 2.129682 3.440920 10 H 3.962190 3.469941 2.134077 1.089388 2.184236 11 H 3.469940 3.962191 3.393747 2.184236 1.089388 12 H 2.187562 3.498761 3.921742 3.440921 2.129683 13 H 2.158178 2.810499 4.255429 4.943422 4.611088 14 H 2.810493 2.158175 3.455388 4.611091 4.943425 15 H 3.489910 2.135520 2.686155 4.029074 4.868019 16 H 2.135522 3.489912 4.660139 4.868024 4.029076 17 S 2.946295 2.946416 4.041722 4.836643 4.836545 18 O 3.921624 3.921843 5.169789 6.086363 6.086205 19 O 3.351753 3.352063 4.014100 4.559835 4.559573 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785316 2.961707 0.000000 9 H 3.921742 4.665160 2.630598 0.000000 10 H 3.393747 5.307018 4.569566 2.492272 0.000000 11 H 2.134077 4.569566 5.307016 4.305424 2.459221 12 H 1.090455 2.630599 4.665155 5.011856 4.305425 13 H 3.455388 1.082114 2.761106 4.966537 6.027852 14 H 4.255428 2.761090 1.082112 3.707708 5.565710 15 H 4.660133 4.042201 1.082120 2.415746 4.746256 16 H 2.686157 1.082121 4.042199 5.612852 5.926373 17 S 4.041504 2.754119 2.754309 4.520820 5.788157 18 O 5.169434 3.333332 3.333791 5.548976 7.062393 19 O 4.013537 3.530833 3.531342 4.495543 5.375336 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565706 3.707709 0.000000 14 H 6.027857 4.966534 2.178708 0.000000 15 H 5.926368 5.612845 3.792015 1.794726 0.000000 16 H 4.746258 2.415746 1.794726 3.791995 5.121505 17 S 5.788012 4.520466 2.633949 2.633963 3.414313 18 O 7.062157 5.548383 2.763082 2.763360 3.900578 19 O 5.374951 4.494639 3.762480 3.762707 4.049317 16 17 18 19 16 H 0.000000 17 S 3.414003 0.000000 18 O 3.899860 1.408863 0.000000 19 O 4.048495 1.405693 2.644227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079167 0.6663041 0.6356267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3592545612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649117960847E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666806 -0.000040401 -0.000976614 2 6 0.000666843 0.000041105 -0.000976505 3 6 0.000264608 0.000002537 -0.000130584 4 6 -0.000049144 0.000005947 0.000504148 5 6 -0.000049316 -0.000006240 0.000504290 6 6 0.000264352 -0.000002386 -0.000130473 7 6 0.001752979 -0.000006663 -0.002897784 8 6 0.001752719 0.000008494 -0.002897393 9 1 0.000015636 -0.000000669 -0.000000249 10 1 -0.000032247 -0.000001534 0.000092524 11 1 -0.000032281 0.000001480 0.000092556 12 1 0.000015592 0.000000679 -0.000000225 13 1 0.000121563 0.000043079 -0.000163831 14 1 0.000121557 -0.000042954 -0.000163874 15 1 0.000208071 -0.000018829 -0.000399757 16 1 0.000208114 0.000019077 -0.000399807 17 16 -0.003873036 0.000000687 0.005120699 18 8 -0.000603831 -0.000001175 0.000613073 19 8 -0.001418985 -0.000002233 0.002209806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005120699 RMS 0.001153160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003853496 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41972 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711205 -0.743628 -0.704138 2 6 0 0.711395 0.744242 -0.703653 3 6 0 1.860581 1.415734 -0.073562 4 6 0 2.896033 0.728416 0.445676 5 6 0 2.895820 -0.729110 0.445251 6 6 0 1.860177 -1.415823 -0.074406 7 6 0 -0.289041 -1.480071 -1.223180 8 6 0 -0.288703 1.481276 -1.222139 9 1 0 1.838656 2.505895 -0.062167 10 1 0 3.755295 1.228968 0.890479 11 1 0 3.754929 -1.230172 0.889778 12 1 0 1.837932 -2.505985 -0.063644 13 1 0 -1.116732 -1.085115 -1.797345 14 1 0 -1.116557 1.086900 -1.796464 15 1 0 -0.310466 2.561569 -1.165935 16 1 0 -0.311086 -2.560395 -1.167679 17 16 0 -1.892096 0.000010 0.496922 18 8 0 -3.113676 0.000048 -0.203694 19 8 0 -1.399793 -0.000951 1.812994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472598 0.000000 4 C 2.874449 2.468573 1.346913 0.000000 5 C 2.468572 2.874450 2.437466 1.457526 0.000000 6 C 1.472598 2.526170 2.831557 2.437466 1.346913 7 C 1.346196 2.493662 3.785258 4.219856 3.673002 8 C 2.493660 1.346195 2.437816 3.673002 4.219855 9 H 3.498953 2.187611 1.090441 2.129643 3.440977 10 H 3.962376 3.470093 2.134057 1.089374 2.184260 11 H 3.470093 3.962377 3.393728 2.184261 1.089374 12 H 2.187612 3.498953 3.921796 3.440978 2.129644 13 H 2.157097 2.807981 4.253242 4.941894 4.610483 14 H 2.807975 2.157094 3.455412 4.610485 4.941897 15 H 3.490186 2.135551 2.686943 4.029810 4.868753 16 H 2.135553 3.490188 4.660775 4.868757 4.029813 17 S 2.961878 2.961997 4.051211 4.843488 4.843390 18 O 3.928513 3.928734 5.173425 6.088415 6.088254 19 O 3.368061 3.368373 4.024440 4.566798 4.566533 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785256 2.961348 0.000000 9 H 3.921796 4.665080 2.630786 0.000000 10 H 3.393729 5.306892 4.569544 2.492305 0.000000 11 H 2.134057 4.569544 5.306891 4.305403 2.459140 12 H 1.090442 2.630787 4.665076 5.011880 4.305404 13 H 3.455413 1.082002 2.757328 4.963921 6.026278 14 H 4.253241 2.757314 1.082000 3.708722 5.565500 15 H 4.660770 4.042102 1.081972 2.416636 4.747113 16 H 2.686945 1.081973 4.042100 5.613451 5.927119 17 S 4.050994 2.778340 2.778523 4.528857 5.792949 18 O 5.173067 3.347934 3.348394 5.552017 7.063301 19 O 4.023872 3.555266 3.555777 4.504226 5.379467 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565496 3.708724 0.000000 14 H 6.026283 4.963919 2.172016 0.000000 15 H 5.927115 5.613445 3.787750 1.794992 0.000000 16 H 4.747114 2.416637 1.794992 3.787732 5.121964 17 S 5.792803 4.528505 2.653742 2.653754 3.439219 18 O 7.063063 5.551418 2.775804 2.776085 3.917306 19 O 5.379077 4.503313 3.780223 3.780453 4.077641 16 17 18 19 16 H 0.000000 17 S 3.438919 0.000000 18 O 3.916586 1.408233 0.000000 19 O 4.076818 1.405136 2.646588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954292 0.6632705 0.6344368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0509155151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698384462856E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678057 -0.000031390 -0.000983653 2 6 0.000678122 0.000032122 -0.000983596 3 6 0.000267789 0.000005526 -0.000169683 4 6 -0.000073836 0.000006176 0.000508005 5 6 -0.000074009 -0.000006469 0.000508121 6 6 0.000267522 -0.000005345 -0.000169593 7 6 0.001558482 0.000068245 -0.002600449 8 6 0.001558348 -0.000066537 -0.002600295 9 1 0.000017566 -0.000000272 -0.000007898 10 1 -0.000035519 -0.000001696 0.000093356 11 1 -0.000035551 0.000001641 0.000093382 12 1 0.000017521 0.000000286 -0.000007880 13 1 0.000115188 0.000045661 -0.000159951 14 1 0.000115189 -0.000045538 -0.000160004 15 1 0.000173948 -0.000022186 -0.000344926 16 1 0.000173973 0.000022406 -0.000344947 17 16 -0.003342564 0.000001025 0.004558279 18 8 -0.000568803 -0.000001343 0.000676360 19 8 -0.001491424 -0.000002313 0.002095372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558279 RMS 0.001040612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003482431 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715231 -0.743706 -0.709883 2 6 0 0.715421 0.744324 -0.709398 3 6 0 1.862189 1.415796 -0.074644 4 6 0 2.895529 0.728462 0.448663 5 6 0 2.895315 -0.729158 0.448239 6 6 0 1.861784 -1.415884 -0.075487 7 6 0 -0.280438 -1.479546 -1.237741 8 6 0 -0.280100 1.480761 -1.236699 9 1 0 1.839984 2.505933 -0.062962 10 1 0 3.752925 1.228922 0.897128 11 1 0 3.752557 -1.230131 0.896428 12 1 0 1.839257 -2.506021 -0.064437 13 1 0 -1.109273 -1.081482 -1.807928 14 1 0 -1.109097 1.083276 -1.807051 15 1 0 -0.299470 2.561333 -1.188295 16 1 0 -0.300089 -2.560144 -1.190040 17 16 0 -1.898908 0.000013 0.506422 18 8 0 -3.116155 0.000042 -0.200635 19 8 0 -1.406495 -0.000961 1.821965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472706 0.000000 4 C 2.874579 2.468649 1.346874 0.000000 5 C 2.468648 2.874580 2.437537 1.457620 0.000000 6 C 1.472706 2.526359 2.831681 2.437537 1.346874 7 C 1.345902 2.493287 3.785056 4.219719 3.673012 8 C 2.493286 1.345901 2.438031 3.673012 4.219718 9 H 3.499104 2.187644 1.090425 2.129633 3.441055 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962492 3.393729 2.184279 1.089362 12 H 2.187645 3.499104 3.921898 3.441056 2.129634 13 H 2.156063 2.805324 4.250912 4.940297 4.609897 14 H 2.805319 2.156060 3.455480 4.609899 4.940300 15 H 3.490240 2.135619 2.687981 4.030765 4.869520 16 H 2.135621 3.490242 4.661294 4.869524 4.030767 17 S 2.977623 2.977740 4.060533 4.849804 4.849707 18 O 3.935990 3.936213 5.177272 6.090364 6.090201 19 O 3.385801 3.386116 4.035917 4.574432 4.574163 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785054 2.960307 0.000000 9 H 3.921898 4.664798 2.631234 0.000000 10 H 3.393729 5.306740 4.569676 2.492363 0.000000 11 H 2.134045 4.569675 5.306740 4.305407 2.459053 12 H 1.090426 2.631236 4.664795 5.011954 4.305408 13 H 3.455481 1.081913 2.752984 4.961105 6.024638 14 H 4.250911 2.752970 1.081911 3.709835 5.565344 15 H 4.661289 4.041226 1.081829 2.417997 4.748286 16 H 2.687983 1.081829 4.041225 5.613854 5.927919 17 S 4.060319 2.801900 2.802076 4.536866 5.797076 18 O 5.176909 3.362448 3.362911 5.555336 7.063958 19 O 4.035342 3.579947 3.580460 4.514100 5.384009 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565341 3.709838 0.000000 14 H 6.024643 4.961104 2.164758 0.000000 15 H 5.927916 5.613848 3.782833 1.795273 0.000000 16 H 4.748287 2.417998 1.795273 3.782817 5.121478 17 S 5.796931 4.536515 2.673831 2.673840 3.462749 18 O 7.063715 5.554729 2.789384 2.789669 3.933116 19 O 5.383613 4.513175 3.798946 3.799181 4.105182 16 17 18 19 16 H 0.000000 17 S 3.462458 0.000000 18 O 3.932392 1.407700 0.000000 19 O 4.104355 1.404680 2.648367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830712 0.6602112 0.6332547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7424141091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743147255702E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675387 -0.000024539 -0.000976653 2 6 0.000675476 0.000025288 -0.000976642 3 6 0.000269811 0.000006353 -0.000204633 4 6 -0.000096413 0.000006738 0.000506010 5 6 -0.000096583 -0.000007027 0.000506099 6 6 0.000269536 -0.000006144 -0.000204559 7 6 0.001388352 0.000107904 -0.002327337 8 6 0.001388341 -0.000106315 -0.002327378 9 1 0.000019596 -0.000000030 -0.000015073 10 1 -0.000038409 -0.000001859 0.000092982 11 1 -0.000038440 0.000001803 0.000093002 12 1 0.000019551 0.000000048 -0.000015058 13 1 0.000107868 0.000044632 -0.000153063 14 1 0.000107876 -0.000044512 -0.000153123 15 1 0.000146548 -0.000022603 -0.000297032 16 1 0.000146556 0.000022798 -0.000297031 17 16 -0.002873024 0.000001332 0.004052000 18 8 -0.000535247 -0.000001486 0.000717253 19 8 -0.001536782 -0.000002381 0.001980237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052000 RMS 0.000940004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156326 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90823 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719585 -0.743762 -0.716115 2 6 0 0.719776 0.744385 -0.715630 3 6 0 1.863945 1.415874 -0.076049 4 6 0 2.894854 0.728504 0.451919 5 6 0 2.894639 -0.729201 0.451495 6 6 0 1.863538 -1.415961 -0.076892 7 6 0 -0.272008 -1.478807 -1.252050 8 6 0 -0.271669 1.480032 -1.251009 9 1 0 1.841586 2.505991 -0.064356 10 1 0 3.750182 1.228875 0.904390 11 1 0 3.749811 -1.230088 0.903692 12 1 0 1.840856 -2.506078 -0.065831 13 1 0 -1.101570 -1.077759 -1.818942 14 1 0 -1.101393 1.079562 -1.818071 15 1 0 -0.289227 2.560783 -1.209466 16 1 0 -0.289846 -2.559581 -1.211211 17 16 0 -1.905336 0.000016 0.515700 18 8 0 -3.118708 0.000034 -0.197121 19 8 0 -1.414016 -0.000973 1.831267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468681 1.346848 0.000000 5 C 2.468680 2.874659 2.437618 1.457705 0.000000 6 C 1.472781 2.526514 2.831835 2.437618 1.346848 7 C 1.345650 2.492782 3.784765 4.219567 3.673095 8 C 2.492781 1.345649 2.438339 3.673095 4.219567 9 H 3.499224 2.187663 1.090409 2.129641 3.441147 10 H 3.962556 3.470239 2.134039 1.089353 2.184292 11 H 3.470239 3.962557 3.393744 2.184292 1.089353 12 H 2.187664 3.499224 3.922033 3.441147 2.129642 13 H 2.155085 2.802643 4.248548 4.938704 4.609345 14 H 2.802638 2.155081 3.455572 4.609347 4.938707 15 H 3.490145 2.135711 2.689164 4.031850 4.870297 16 H 2.135713 3.490147 4.661721 4.870299 4.031851 17 S 2.993457 2.993572 4.069680 4.855572 4.855475 18 O 3.943993 3.944220 5.181321 6.092195 6.092030 19 O 3.404871 3.405189 4.048498 4.582695 4.582422 6 7 8 9 10 6 C 0.000000 7 C 2.438340 0.000000 8 C 3.784764 2.958840 0.000000 9 H 3.922033 4.664387 2.631840 0.000000 10 H 3.393744 5.306580 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306580 4.305430 2.458963 12 H 1.090409 2.631842 4.664385 5.012069 4.305430 13 H 3.455573 1.081841 2.748378 4.958226 6.023006 14 H 4.248547 2.748366 1.081840 3.710976 5.565238 15 H 4.661718 4.039851 1.081691 2.419637 4.749652 16 H 2.689165 1.081692 4.039850 5.614115 5.928743 17 S 4.069468 2.824822 2.824991 4.544865 5.800522 18 O 5.180953 3.376914 3.377381 5.558953 7.064349 19 O 4.047916 3.604860 3.605379 4.525174 5.388930 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 5.565235 3.710979 0.000000 14 H 6.023011 4.958224 2.157322 0.000000 15 H 5.928741 5.614110 3.777612 1.795558 0.000000 16 H 4.749652 2.419638 1.795557 3.777598 5.120364 17 S 5.800378 4.544518 2.694104 2.694111 3.485044 18 O 7.064103 5.558337 2.803709 2.804000 3.948194 19 O 5.388528 4.524237 3.818523 3.818764 4.132045 16 17 18 19 16 H 0.000000 17 S 3.484762 0.000000 18 O 3.947463 1.407262 0.000000 19 O 4.131211 1.404319 2.649592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708265 0.6571395 0.6320758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4336269638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783892582899E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661586 -0.000019307 -0.000957237 2 6 0.000661700 0.000020062 -0.000957272 3 6 0.000270075 0.000005384 -0.000233275 4 6 -0.000115727 0.000007522 0.000497621 5 6 -0.000115891 -0.000007801 0.000497688 6 6 0.000269794 -0.000005152 -0.000233212 7 6 0.001241008 0.000122170 -0.002080583 8 6 0.001241111 -0.000120697 -0.002080777 9 1 0.000021481 0.000000044 -0.000021302 10 1 -0.000040758 -0.000002008 0.000091345 11 1 -0.000040787 0.000001953 0.000091358 12 1 0.000021436 -0.000000023 -0.000021291 13 1 0.000100167 0.000041139 -0.000144439 14 1 0.000100184 -0.000041024 -0.000144504 15 1 0.000124898 -0.000021149 -0.000255824 16 1 0.000124890 0.000021321 -0.000255805 17 16 -0.002465834 0.000001610 0.003604531 18 8 -0.000502144 -0.000001607 0.000737313 19 8 -0.001557189 -0.000002438 0.001865665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604531 RMS 0.000850991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901152 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15250 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724214 -0.743802 -0.722778 2 6 0 0.724406 0.744431 -0.722294 3 6 0 1.865844 1.415959 -0.077775 4 6 0 2.894007 0.728541 0.455413 5 6 0 2.893791 -0.729241 0.454989 6 6 0 1.865435 -1.416044 -0.078618 7 6 0 -0.263731 -1.477962 -1.266072 8 6 0 -0.263391 1.479198 -1.265033 9 1 0 1.843475 2.506062 -0.066363 10 1 0 3.747078 1.228829 0.912200 11 1 0 3.746705 -1.230047 0.911502 12 1 0 1.842741 -2.506148 -0.067837 13 1 0 -1.093705 -1.074112 -1.830253 14 1 0 -1.093526 1.075924 -1.829388 15 1 0 -0.279582 2.560054 -1.229481 16 1 0 -0.280203 -2.558838 -1.231224 17 16 0 -1.911387 0.000021 0.524753 18 8 0 -3.121319 0.000025 -0.193210 19 8 0 -1.422304 -0.000986 1.840864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472833 2.526642 2.832003 2.437702 1.346830 7 C 1.345434 2.492215 3.784431 4.219416 3.673224 8 C 2.492214 1.345433 2.438693 3.673225 4.219416 9 H 3.499321 2.187672 1.090393 2.129659 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962593 3.393767 2.184303 1.089345 12 H 2.187673 3.499321 3.922187 3.441244 2.129660 13 H 2.154166 2.800035 4.246241 4.937172 4.608839 14 H 2.800030 2.154163 3.455668 4.608840 4.937175 15 H 3.489960 2.135818 2.690397 4.032986 4.871057 16 H 2.135820 3.489962 4.662078 4.871059 4.032987 17 S 3.009319 3.009432 4.078651 4.860799 4.860703 18 O 3.952448 3.952678 5.185556 6.093898 6.093729 19 O 3.425139 3.425462 4.062121 4.591538 4.591261 6 7 8 9 10 6 C 0.000000 7 C 2.438694 0.000000 8 C 3.784429 2.957160 0.000000 9 H 3.922187 4.663911 2.632517 0.000000 10 H 3.393767 5.306427 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306428 4.305464 2.458876 12 H 1.090393 2.632518 4.663909 5.012210 4.305464 13 H 3.455670 1.081783 2.743772 4.955399 6.021442 14 H 4.246240 2.743760 1.081781 3.712079 5.565171 15 H 4.662075 4.038213 1.081562 2.421390 4.751100 16 H 2.690398 1.081563 4.038212 5.614279 5.929560 17 S 4.078442 2.847150 2.847313 4.552873 5.803302 18 O 5.185181 3.391355 3.391830 5.562867 7.064472 19 O 4.061530 3.629986 3.630512 4.537413 5.394197 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 5.565169 3.712082 0.000000 14 H 6.021446 4.955397 2.150036 0.000000 15 H 5.929559 5.614274 3.772385 1.795838 0.000000 16 H 4.751100 2.421392 1.795838 3.772372 5.118893 17 S 5.803158 4.552529 2.714484 2.714488 3.506265 18 O 7.064221 5.562240 2.818670 2.818968 3.962710 19 O 5.393788 4.536462 3.838838 3.839085 4.158336 16 17 18 19 16 H 0.000000 17 S 3.505992 0.000000 18 O 3.961969 1.406913 0.000000 19 O 4.157491 1.404048 2.650303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586863 0.6540664 0.6308958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1245713416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821068243528E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639592 -0.000015296 -0.000927508 2 6 0.000639729 0.000016049 -0.000927580 3 6 0.000268153 0.000003204 -0.000254154 4 6 -0.000130949 0.000008443 0.000482783 5 6 -0.000131107 -0.000008707 0.000482825 6 6 0.000267868 -0.000002958 -0.000254095 7 6 0.001114107 0.000120158 -0.001860742 8 6 0.001114316 -0.000118791 -0.001861062 9 1 0.000023013 -0.000000037 -0.000026236 10 1 -0.000042442 -0.000002138 0.000088488 11 1 -0.000042469 0.000002085 0.000088498 12 1 0.000022969 0.000000061 -0.000026228 13 1 0.000092540 0.000036294 -0.000135093 14 1 0.000092564 -0.000036183 -0.000135162 15 1 0.000107886 -0.000018697 -0.000220792 16 1 0.000107863 0.000018849 -0.000220756 17 16 -0.002119407 0.000001864 0.003215239 18 8 -0.000468727 -0.000001710 0.000738757 19 8 -0.001555499 -0.000002489 0.001752819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215239 RMS 0.000772748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746336 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.39678 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729064 -0.743831 -0.729809 2 6 0 0.729258 0.744465 -0.729326 3 6 0 1.867874 1.416044 -0.079804 4 6 0 2.892999 0.728574 0.459102 5 6 0 2.892781 -0.729275 0.458679 6 6 0 1.867462 -1.416127 -0.080647 7 6 0 -0.255585 -1.477094 -1.279792 8 6 0 -0.255243 1.478340 -1.278756 9 1 0 1.845643 2.506142 -0.068951 10 1 0 3.743640 1.228786 0.920467 11 1 0 3.743264 -1.230009 0.919770 12 1 0 1.844905 -2.506225 -0.070424 13 1 0 -1.085735 -1.070660 -1.841762 14 1 0 -1.085553 1.072482 -1.840903 15 1 0 -0.270400 2.559250 -1.248407 16 1 0 -0.271023 -2.558021 -1.250147 17 16 0 -1.917089 0.000027 0.533594 18 8 0 -3.123968 0.000015 -0.188968 19 8 0 -1.431293 -0.001000 1.850718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874734 2.468682 1.346817 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346818 7 C 1.345247 2.491637 3.784084 4.219277 3.673381 8 C 2.491636 1.345246 2.439055 3.673381 4.219278 9 H 3.499401 2.187673 1.090378 2.129681 3.441339 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393794 2.184311 1.089339 12 H 2.187675 3.499401 3.922347 3.441340 2.129682 13 H 2.153312 2.797569 4.244054 4.935741 4.608380 14 H 2.797563 2.153309 3.455754 4.608381 4.935743 15 H 3.489730 2.135932 2.691610 4.034111 4.871782 16 H 2.135933 3.489732 4.662378 4.871783 4.034112 17 S 3.025167 3.025277 4.087456 4.865518 4.865423 18 O 3.961272 3.961507 5.189946 6.095464 6.095292 19 O 3.446457 3.446785 4.076694 4.600910 4.600628 6 7 8 9 10 6 C 0.000000 7 C 2.439056 0.000000 8 C 3.784084 2.955435 0.000000 9 H 3.922347 4.663418 2.633197 0.000000 10 H 3.393794 5.306291 4.570550 2.492584 0.000000 11 H 2.134035 4.570549 5.306292 4.305503 2.458795 12 H 1.090379 2.633199 4.663416 5.012367 4.305504 13 H 3.455755 1.081733 2.739360 4.952711 6.019985 14 H 4.244052 2.739349 1.081732 3.713099 5.565133 15 H 4.662375 4.036494 1.081442 2.423133 4.752543 16 H 2.691611 1.081443 4.036493 5.614378 5.930345 17 S 4.087250 2.868946 2.869103 4.560902 5.805460 18 O 5.189563 3.405785 3.406268 5.567056 7.064330 19 O 4.076094 3.655303 3.655838 4.550737 5.399784 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.565131 3.713103 0.000000 14 H 6.019988 4.952709 2.143143 0.000000 15 H 5.930344 5.614374 3.767372 1.796109 0.000000 16 H 4.752542 2.423135 1.796108 3.767360 5.117271 17 S 5.805318 4.560563 2.734928 2.734931 3.526576 18 O 7.064074 5.566416 2.834161 2.834469 3.976801 19 O 5.399368 4.549771 3.859792 3.860048 4.184153 16 17 18 19 16 H 0.000000 17 S 3.526311 0.000000 18 O 3.976046 1.406646 0.000000 19 O 4.183293 1.403857 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466489 0.6510005 0.6297113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8153906514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855074961703E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612060 -0.000012228 -0.000889717 2 6 0.000612216 0.000012970 -0.000889825 3 6 0.000263811 0.000000429 -0.000266745 4 6 -0.000141601 0.000009389 0.000461964 5 6 -0.000141753 -0.000009635 0.000461989 6 6 0.000263524 -0.000000172 -0.000266688 7 6 0.001005066 0.000109229 -0.001667109 8 6 0.001005370 -0.000107958 -0.001667534 9 1 0.000024052 -0.000000238 -0.000029699 10 1 -0.000043386 -0.000002246 0.000084555 11 1 -0.000043410 0.000002195 0.000084559 12 1 0.000024008 0.000000263 -0.000029691 13 1 0.000085314 0.000031006 -0.000125745 14 1 0.000085345 -0.000030900 -0.000125817 15 1 0.000094462 -0.000015889 -0.000191292 16 1 0.000094427 0.000016024 -0.000191244 17 16 -0.001829891 0.000002092 0.002880997 18 8 -0.000434605 -0.000001795 0.000724220 19 8 -0.001535009 -0.000002534 0.001642822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880997 RMS 0.000704171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.64106 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734091 -0.743852 -0.737139 2 6 0 0.734285 0.744492 -0.736656 3 6 0 1.870017 1.416125 -0.082102 4 6 0 2.891847 0.728602 0.462937 5 6 0 2.891629 -0.729306 0.462514 6 6 0 1.869603 -1.416206 -0.082943 7 6 0 -0.247548 -1.476258 -1.293215 8 6 0 -0.247203 1.477515 -1.292183 9 1 0 1.848067 2.506223 -0.072055 10 1 0 3.739910 1.228746 0.929085 11 1 0 3.739533 -1.229975 0.928388 12 1 0 1.847324 -2.506304 -0.073527 13 1 0 -1.077692 -1.067478 -1.853405 14 1 0 -1.077507 1.069309 -1.852554 15 1 0 -0.261564 2.558442 -1.266337 16 1 0 -0.262192 -2.557200 -1.268072 17 16 0 -1.922479 0.000034 0.542247 18 8 0 -3.126629 0.000004 -0.184473 19 8 0 -1.440908 -0.001017 1.860793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874756 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345085 2.491081 3.783749 4.219156 3.673547 8 C 2.491080 1.345084 2.439403 3.673547 4.219157 9 H 3.499467 2.187670 1.090365 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129703 13 H 2.152520 2.795286 4.242026 4.934428 4.607966 14 H 2.795281 2.152516 3.455819 4.607966 4.934430 15 H 3.489488 2.136046 2.692757 4.035183 4.872457 16 H 2.136048 3.489490 4.662633 4.872458 4.035183 17 S 3.040979 3.041087 4.096114 4.869788 4.869695 18 O 3.970380 3.970621 5.194454 6.096889 6.096713 19 O 3.468670 3.469005 4.092109 4.610761 4.610473 6 7 8 9 10 6 C 0.000000 7 C 2.439404 0.000000 8 C 3.783748 2.953773 0.000000 9 H 3.922504 4.662938 2.633839 0.000000 10 H 3.393821 5.306174 4.570885 2.492649 0.000000 11 H 2.134036 4.570884 5.306175 4.305544 2.458721 12 H 1.090366 2.633841 4.662936 5.012527 4.305544 13 H 3.455821 1.081691 2.735264 4.950213 6.018653 14 H 4.242024 2.735253 1.081690 3.714012 5.565110 15 H 4.662631 4.034814 1.081332 2.424784 4.753921 16 H 2.692758 1.081333 4.034814 5.614437 5.931080 17 S 4.095911 2.890286 2.890438 4.568957 5.807068 18 O 5.194064 3.420200 3.420695 5.571479 7.063936 19 O 4.091499 3.680790 3.681337 4.565031 5.405671 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 5.565109 3.714015 0.000000 14 H 6.018656 4.950211 2.136787 0.000000 15 H 5.931079 5.614433 3.762713 1.796366 0.000000 16 H 4.753921 2.424786 1.796365 3.762702 5.115642 17 S 5.806927 4.568624 2.755430 2.755431 3.546134 18 O 7.063674 5.570826 2.850086 2.850405 3.990569 19 O 5.405246 4.564048 3.881305 3.881573 4.209587 16 17 18 19 16 H 0.000000 17 S 3.545878 0.000000 18 O 3.989796 1.406449 0.000000 19 O 4.208710 1.403736 2.650428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347174 0.6479470 0.6285192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5063031670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886263953743E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581145 -0.000009908 -0.000846098 2 6 0.000581317 0.000010632 -0.000846232 3 6 0.000257054 -0.000002443 -0.000271390 4 6 -0.000147604 0.000010277 0.000436087 5 6 -0.000147752 -0.000010504 0.000436100 6 6 0.000256766 0.000002704 -0.000271332 7 6 0.000911391 0.000094640 -0.001498025 8 6 0.000911783 -0.000093455 -0.001498541 9 1 0.000024539 -0.000000509 -0.000031692 10 1 -0.000043570 -0.000002328 0.000079747 11 1 -0.000043591 0.000002280 0.000079749 12 1 0.000024495 0.000000535 -0.000031685 13 1 0.000078698 0.000025897 -0.000116850 14 1 0.000078735 -0.000025797 -0.000116924 15 1 0.000083755 -0.000013146 -0.000166632 16 1 0.000083707 0.000013268 -0.000166570 17 16 -0.001591887 0.000002298 0.002596942 18 8 -0.000399718 -0.000001867 0.000696614 19 8 -0.001499265 -0.000002574 0.001536733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596942 RMS 0.000644055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002806248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88536 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739252 -0.743867 -0.744699 2 6 0 0.739449 0.744514 -0.744218 3 6 0 1.872255 1.416199 -0.084622 4 6 0 2.890577 0.728627 0.466861 5 6 0 2.890357 -0.729333 0.466438 6 6 0 1.871838 -1.416278 -0.085463 7 6 0 -0.239596 -1.475486 -1.306358 8 6 0 -0.239247 1.476753 -1.305331 9 1 0 1.850708 2.506303 -0.075583 10 1 0 3.735943 1.228711 0.937937 11 1 0 3.735563 -1.229945 0.937240 12 1 0 1.849960 -2.506381 -0.077055 13 1 0 -1.069590 -1.064594 -1.865150 14 1 0 -1.069401 1.066436 -1.864309 15 1 0 -0.252983 2.557674 -1.283383 16 1 0 -0.253617 -2.556418 -1.285110 17 16 0 -1.927610 0.000042 0.550749 18 8 0 -3.129276 -0.000009 -0.179809 19 8 0 -1.451071 -0.001034 1.871054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874773 2.437931 1.457960 0.000000 6 C 1.472915 2.526912 2.832477 2.437931 1.346800 7 C 1.344943 2.490568 3.783437 4.219052 3.673711 8 C 2.490567 1.344942 2.439721 3.673712 4.219053 9 H 3.499522 2.187663 1.090354 2.129719 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962637 3.393847 2.184322 1.089330 12 H 2.187665 3.499522 3.922650 3.441512 2.129720 13 H 2.151788 2.793203 4.240173 4.933239 4.607591 14 H 2.793197 2.151784 3.455858 4.607591 4.933240 15 H 3.489252 2.136158 2.693813 4.036178 4.873077 16 H 2.136159 3.489254 4.662852 4.873077 4.036178 17 S 3.056753 3.056858 4.104652 4.873684 4.873592 18 O 3.979690 3.979937 5.199040 6.098173 6.097994 19 O 3.491630 3.491971 4.108249 4.621046 4.620753 6 7 8 9 10 6 C 0.000000 7 C 2.439722 0.000000 8 C 3.783436 2.952239 0.000000 9 H 3.922650 4.662491 2.634420 0.000000 10 H 3.393847 5.306077 4.571205 2.492705 0.000000 11 H 2.134037 4.571205 5.306078 4.305583 2.458656 12 H 1.090355 2.634421 4.662489 5.012684 4.305583 13 H 3.455860 1.081653 2.731540 4.947929 6.017450 14 H 4.240171 2.731529 1.081652 3.714807 5.565092 15 H 4.662850 4.033247 1.081231 2.426301 4.755201 16 H 2.693814 1.081232 4.033247 5.614471 5.931756 17 S 4.104453 2.911258 2.911405 4.577043 5.808216 18 O 5.198640 3.434588 3.435097 5.576083 7.063309 19 O 4.107627 3.706431 3.706993 4.580162 5.411847 11 12 13 14 15 11 H 0.000000 12 H 2.492706 0.000000 13 H 5.565091 3.714810 0.000000 14 H 6.017452 4.947926 2.131030 0.000000 15 H 5.931756 5.614467 3.758474 1.796608 0.000000 16 H 4.755201 2.426302 1.796607 3.758463 5.114092 17 S 5.808078 4.576716 2.776008 2.776009 3.565094 18 O 7.063041 5.575414 2.866360 2.866693 4.004083 19 O 5.411414 4.579159 3.903321 3.903601 4.234722 16 17 18 19 16 H 0.000000 17 S 3.564845 0.000000 18 O 4.003290 1.406313 0.000000 19 O 4.233823 1.403673 2.649983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228972 0.6449081 0.6273166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1975386008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914939528207E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548521 -0.000008182 -0.000798708 2 6 0.000548709 0.000008887 -0.000798873 3 6 0.000248078 -0.000005068 -0.000269122 4 6 -0.000149212 0.000011007 0.000406378 5 6 -0.000149352 -0.000011214 0.000406381 6 6 0.000247787 0.000005328 -0.000269057 7 6 0.000830827 0.000079643 -0.001351222 8 6 0.000831295 -0.000078537 -0.001351816 9 1 0.000024482 -0.000000798 -0.000032361 10 1 -0.000043029 -0.000002381 0.000074310 11 1 -0.000043049 0.000002336 0.000074309 12 1 0.000024439 0.000000824 -0.000032354 13 1 0.000072787 0.000021319 -0.000108650 14 1 0.000072831 -0.000021222 -0.000108727 15 1 0.000075093 -0.000010700 -0.000146112 16 1 0.000075036 0.000010808 -0.000146041 17 16 -0.001399061 0.000002486 0.002357208 18 8 -0.000364326 -0.000001927 0.000658939 19 8 -0.001451857 -0.000002611 0.001435517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357208 RMS 0.000591236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002998880 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12966 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744515 -0.743877 -0.752426 2 6 0 0.744714 0.744531 -0.751946 3 6 0 1.874566 1.416265 -0.087317 4 6 0 2.889218 0.728649 0.470818 5 6 0 2.888997 -0.729357 0.470395 6 6 0 1.874147 -1.416341 -0.088157 7 6 0 -0.231705 -1.474791 -1.319252 8 6 0 -0.231352 1.476068 -1.318232 9 1 0 1.853522 2.506378 -0.079432 10 1 0 3.731796 1.228679 0.946911 11 1 0 3.731414 -1.229919 0.946214 12 1 0 1.852769 -2.506452 -0.080903 13 1 0 -1.061426 -1.062009 -1.876991 14 1 0 -1.061231 1.063862 -1.876159 15 1 0 -0.244584 2.556966 -1.299663 16 1 0 -0.245225 -2.555697 -1.301382 17 16 0 -1.932538 0.000052 0.559143 18 8 0 -3.131878 -0.000024 -0.175055 19 8 0 -1.461703 -0.001054 1.881473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526975 2.832606 2.437992 1.346792 7 C 1.344817 2.490104 3.783153 4.218964 3.673866 8 C 2.490103 1.344817 2.440004 3.673866 4.218965 9 H 3.499568 2.187655 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184326 11 H 3.470328 3.962648 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129734 13 H 2.151111 2.791317 4.238493 4.932165 4.607246 14 H 2.791311 2.151107 3.455871 4.607246 4.932165 15 H 3.489033 2.136264 2.694769 4.037086 4.873639 16 H 2.136266 3.489035 4.663041 4.873639 4.037086 17 S 3.072500 3.072602 4.113102 4.877292 4.877203 18 O 3.989122 3.989377 5.203658 6.099320 6.099136 19 O 3.515197 3.515548 4.125000 4.631731 4.631431 6 7 8 9 10 6 C 0.000000 7 C 2.440005 0.000000 8 C 3.783152 2.950859 0.000000 9 H 3.922783 4.662084 2.634931 0.000000 10 H 3.393870 5.305995 4.571500 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634932 4.662083 5.012831 4.305618 13 H 3.455874 1.081618 2.728199 4.945859 6.016365 14 H 4.238490 2.728189 1.081617 3.715489 5.565069 15 H 4.663039 4.031825 1.081138 2.427667 4.756368 16 H 2.694770 1.081139 4.031825 5.614491 5.932371 17 S 4.112908 2.931955 2.932097 4.585160 5.809007 18 O 5.203248 3.448931 3.449457 5.580807 7.062474 19 O 4.124364 3.732216 3.732796 4.595986 5.418310 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 5.565069 3.715492 0.000000 14 H 6.016366 4.945855 2.125872 0.000000 15 H 5.932371 5.614488 3.754667 1.796836 0.000000 16 H 4.756367 2.427668 1.796834 3.754657 5.112664 17 S 5.808872 4.584841 2.796705 2.796706 3.583596 18 O 7.062199 5.580121 2.882910 2.883260 4.017389 19 O 5.417867 4.594962 3.925800 3.926096 4.259634 16 17 18 19 16 H 0.000000 17 S 3.583355 0.000000 18 O 4.016571 1.406223 0.000000 19 O 4.258708 1.403654 2.649301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111939 0.6418837 0.6261010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8892892038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941365223628E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515431 -0.000006933 -0.000749414 2 6 0.000515632 0.000007616 -0.000749602 3 6 0.000237255 -0.000007254 -0.000261365 4 6 -0.000146936 0.000011509 0.000374196 5 6 -0.000147072 -0.000011695 0.000374194 6 6 0.000236963 0.000007511 -0.000261294 7 6 0.000761397 0.000065947 -0.001224118 8 6 0.000761932 -0.000064911 -0.001224780 9 1 0.000023943 -0.000001063 -0.000031944 10 1 -0.000041850 -0.000002403 0.000068498 11 1 -0.000041867 0.000002361 0.000068496 12 1 0.000023901 0.000001089 -0.000031937 13 1 0.000067597 0.000017407 -0.000101238 14 1 0.000067646 -0.000017314 -0.000101319 15 1 0.000067987 -0.000008638 -0.000129068 16 1 0.000067921 0.000008736 -0.000128988 17 16 -0.001244669 0.000002659 0.002155503 18 8 -0.000328912 -0.000001978 0.000614190 19 8 -0.001396298 -0.000002646 0.001339991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155503 RMS 0.000544676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003250476 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37397 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749852 -0.743884 -0.760262 2 6 0 0.750053 0.744545 -0.759785 3 6 0 1.876931 1.416322 -0.090137 4 6 0 2.887800 0.728668 0.474756 5 6 0 2.887577 -0.729378 0.474333 6 6 0 1.876508 -1.416395 -0.090977 7 6 0 -0.223854 -1.474175 -1.331932 8 6 0 -0.223495 1.475464 -1.330919 9 1 0 1.856460 2.506446 -0.083498 10 1 0 3.727529 1.228651 0.955897 11 1 0 3.727144 -1.229897 0.955199 12 1 0 1.855703 -2.506517 -0.084968 13 1 0 -1.053185 -1.059705 -1.888934 14 1 0 -1.052984 1.061570 -1.888113 15 1 0 -0.236307 2.556328 -1.315297 16 1 0 -0.236957 -2.555046 -1.317005 17 16 0 -1.937321 0.000063 0.567473 18 8 0 -3.134409 -0.000040 -0.170289 19 8 0 -1.472737 -0.001076 1.892027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346784 0.000000 5 C 2.468665 2.874806 2.438044 1.458046 0.000000 6 C 1.472946 2.527027 2.832717 2.438044 1.346784 7 C 1.344705 2.489691 3.782898 4.218889 3.674006 8 C 2.489690 1.344705 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134039 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187648 3.499606 3.922899 3.441647 2.129743 13 H 2.150485 2.789617 4.236975 4.931194 4.606925 14 H 2.789610 2.150481 3.455859 4.606924 4.931193 15 H 3.488836 2.136365 2.695627 4.037905 4.874145 16 H 2.136367 3.488837 4.663206 4.874146 4.037905 17 S 3.088241 3.088340 4.121499 4.880702 4.880615 18 O 3.998606 3.998869 5.208265 6.100336 6.100147 19 O 3.539251 3.539612 4.142253 4.642786 4.642480 6 7 8 9 10 6 C 0.000000 7 C 2.440252 0.000000 8 C 3.782898 2.949639 0.000000 9 H 3.922899 4.661720 2.635374 0.000000 10 H 3.393890 5.305926 4.571765 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635375 4.661719 5.012963 4.305649 13 H 3.455862 1.081585 2.725225 4.943993 6.015386 14 H 4.236972 2.725214 1.081584 3.716069 5.565034 15 H 4.663205 4.030557 1.081053 2.428887 4.757420 16 H 2.695628 1.081054 4.030557 5.614503 5.932925 17 S 4.121311 2.952471 2.952609 4.593310 5.809546 18 O 5.207844 3.463209 3.463754 5.585587 7.061456 19 O 4.141603 3.758143 3.758744 4.612366 5.425065 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565035 3.716071 0.000000 14 H 6.015386 4.943989 2.121275 0.000000 15 H 5.932925 5.614500 3.751273 1.797048 0.000000 16 H 4.757419 2.428888 1.797046 3.751263 5.111375 17 S 5.809415 4.593000 2.817576 2.817578 3.601772 18 O 7.061174 5.584883 2.899676 2.900045 4.030516 19 O 5.424612 4.611318 3.948719 3.949033 4.284390 16 17 18 19 16 H 0.000000 17 S 3.601538 0.000000 18 O 4.029670 1.406169 0.000000 19 O 4.283434 1.403668 2.648453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996120 0.6388718 0.6248696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5816880137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965771560254E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482790 -0.000006065 -0.000699827 2 6 0.000483008 0.000006723 -0.000700040 3 6 0.000225096 -0.000008934 -0.000249705 4 6 -0.000141481 0.000011754 0.000340897 5 6 -0.000141612 -0.000011917 0.000340893 6 6 0.000224797 0.000009184 -0.000249624 7 6 0.000701407 0.000054226 -0.001114096 8 6 0.000701995 -0.000053252 -0.001114811 9 1 0.000023017 -0.000001274 -0.000030710 10 1 -0.000040145 -0.000002392 0.000062549 11 1 -0.000040159 0.000002355 0.000062544 12 1 0.000022979 0.000001299 -0.000030704 13 1 0.000063084 0.000014159 -0.000094608 14 1 0.000063139 -0.000014071 -0.000094690 15 1 0.000062077 -0.000006961 -0.000114891 16 1 0.000062007 0.000007050 -0.000114804 17 16 -0.001122046 0.000002823 0.001985636 18 8 -0.000294074 -0.000002019 0.000565226 19 8 -0.001335880 -0.000002685 0.001250765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985636 RMS 0.000503511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003519448 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61828 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755239 -0.743889 -0.768159 2 6 0 0.755442 0.744557 -0.767684 3 6 0 1.879330 1.416370 -0.093037 4 6 0 2.886354 0.728684 0.478626 5 6 0 2.886130 -0.729396 0.478203 6 6 0 1.878904 -1.416441 -0.093877 7 6 0 -0.216020 -1.473635 -1.344431 8 6 0 -0.215654 1.474935 -1.343427 9 1 0 1.859479 2.506506 -0.087684 10 1 0 3.723200 1.228625 0.964799 11 1 0 3.722813 -1.229877 0.964101 12 1 0 1.858715 -2.506573 -0.089153 13 1 0 -1.044851 -1.057656 -1.900994 14 1 0 -1.044642 1.059531 -1.900185 15 1 0 -0.228107 2.555759 -1.330391 16 1 0 -0.228768 -2.554465 -1.332087 17 16 0 -1.942014 0.000076 0.575780 18 8 0 -3.136844 -0.000058 -0.165579 19 8 0 -1.484110 -0.001100 1.902696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468669 2.874822 2.438088 1.458081 0.000000 6 C 1.472959 2.527072 2.832811 2.438088 1.346777 7 C 1.344605 2.489327 3.782672 4.218824 3.674129 8 C 2.489326 1.344605 2.440464 3.674129 4.218824 9 H 3.499637 2.187638 1.090329 2.129749 3.441701 10 H 3.962669 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.149904 2.788085 4.235605 4.930312 4.606620 14 H 2.788078 2.149900 3.455825 4.606618 4.930310 15 H 3.488660 2.136460 2.696394 4.038640 4.874601 16 H 2.136462 3.488662 4.663352 4.874601 4.038640 17 S 3.104002 3.104097 4.129876 4.884000 4.883915 18 O 4.008078 4.008350 5.212824 6.101228 6.101033 19 O 3.563690 3.564061 4.159916 4.654194 4.653880 6 7 8 9 10 6 C 0.000000 7 C 2.440465 0.000000 8 C 3.782672 2.948570 0.000000 9 H 3.922999 4.661398 2.635755 0.000000 10 H 3.393905 5.305865 4.571996 2.492821 0.000000 11 H 2.134038 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635756 4.661397 5.013079 4.305674 13 H 3.455828 1.081555 2.722584 4.942314 6.014496 14 H 4.235600 2.722574 1.081554 3.716559 5.564983 15 H 4.663350 4.029436 1.080975 2.429971 4.758362 16 H 2.696395 1.080976 4.029437 5.614511 5.933422 17 S 4.129695 2.972892 2.973026 4.601492 5.809933 18 O 5.212390 3.477403 3.477970 5.590364 7.060284 19 O 4.159250 3.784210 3.784835 4.629177 5.432122 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716561 0.000000 14 H 6.014495 4.942309 2.117187 0.000000 15 H 5.933423 5.614509 3.748256 1.797245 0.000000 16 H 4.758361 2.429972 1.797244 3.748247 5.110224 17 S 5.809806 4.601192 2.838680 2.838684 3.619735 18 O 7.059994 5.589639 2.916609 2.917001 4.043481 19 O 5.431658 4.628104 3.972067 3.972402 4.309051 16 17 18 19 16 H 0.000000 17 S 3.619509 0.000000 18 O 4.042603 1.406140 0.000000 19 O 4.308060 1.403704 2.647507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881554 0.6358696 0.6236197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2748141031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988363532889E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451320 -0.000005466 -0.000651324 2 6 0.000451538 0.000006101 -0.000651548 3 6 0.000212092 -0.000010113 -0.000235586 4 6 -0.000133586 0.000011720 0.000307668 5 6 -0.000133709 -0.000011862 0.000307660 6 6 0.000211801 0.000010354 -0.000235501 7 6 0.000649378 0.000044556 -0.001018660 8 6 0.000650019 -0.000043642 -0.001019437 9 1 0.000021826 -0.000001416 -0.000028941 10 1 -0.000038052 -0.000002354 0.000056678 11 1 -0.000038067 0.000002319 0.000056675 12 1 0.000021783 0.000001439 -0.000028931 13 1 0.000059184 0.000011507 -0.000088704 14 1 0.000059246 -0.000011420 -0.000088792 15 1 0.000057116 -0.000005624 -0.000103055 16 1 0.000057036 0.000005704 -0.000102963 17 16 -0.001024908 0.000002985 0.001841856 18 8 -0.000260474 -0.000002063 0.000514635 19 8 -0.001273544 -0.000002725 0.001168268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841856 RMS 0.000467034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003773367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86259 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760658 -0.743891 -0.776073 2 6 0 0.760865 0.744567 -0.775601 3 6 0 1.881749 1.416411 -0.095981 4 6 0 2.884909 0.728699 0.482388 5 6 0 2.884683 -0.729413 0.481965 6 6 0 1.881320 -1.416478 -0.096819 7 6 0 -0.208186 -1.473163 -1.356781 8 6 0 -0.207813 1.474475 -1.355787 9 1 0 1.862535 2.506557 -0.091907 10 1 0 3.718861 1.228603 0.973537 11 1 0 3.718472 -1.229860 0.972837 12 1 0 1.861765 -2.506621 -0.093375 13 1 0 -1.036405 -1.055832 -1.913187 14 1 0 -1.036187 1.057720 -1.912392 15 1 0 -0.219947 2.555255 -1.345038 16 1 0 -0.220620 -2.553948 -1.346720 17 16 0 -1.946666 0.000090 0.584100 18 8 0 -3.139162 -0.000078 -0.160982 19 8 0 -1.495774 -0.001126 1.913467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874838 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344514 2.489007 3.782472 4.218765 3.674234 8 C 2.489006 1.344514 2.440646 3.674234 4.218766 9 H 3.499662 2.187630 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441747 2.129753 13 H 2.149365 2.786703 4.234366 4.929506 4.606326 14 H 2.786696 2.149361 3.455772 4.606323 4.929504 15 H 3.488506 2.136549 2.697079 4.039297 4.875009 16 H 2.136551 3.488508 4.663481 4.875009 4.039297 17 S 3.119805 3.119897 4.138265 4.887262 4.887182 18 O 4.017486 4.017768 5.217300 6.102006 6.101805 19 O 3.588427 3.588811 4.177913 4.665942 4.665620 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782471 2.947639 0.000000 9 H 3.923084 4.661113 2.636082 0.000000 10 H 3.393917 5.305810 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636082 4.661112 5.013179 4.305694 13 H 3.455775 1.081527 2.720241 4.940803 6.013682 14 H 4.234360 2.720231 1.081526 3.716972 5.564914 15 H 4.663480 4.028453 1.080902 2.430934 4.759202 16 H 2.697080 1.080903 4.028454 5.614517 5.933868 17 S 4.138090 2.993294 2.993424 4.609705 5.810258 18 O 5.216852 3.491495 3.492088 5.595084 7.058985 19 O 4.177228 3.810420 3.811072 4.646315 5.439497 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716974 0.000000 14 H 6.013680 4.940797 2.113552 0.000000 15 H 5.933868 5.614515 3.745577 1.797429 0.000000 16 H 4.759201 2.430934 1.797427 3.745568 5.109204 17 S 5.810136 4.609417 2.860068 2.860075 3.637582 18 O 7.058687 5.594337 2.933672 2.934090 4.056296 19 O 5.439020 4.645212 3.995836 3.996195 4.333668 16 17 18 19 16 H 0.000000 17 S 3.637363 0.000000 18 O 4.055382 1.406127 0.000000 19 O 4.332636 1.403752 2.646519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768283 0.6328740 0.6223483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9687110864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100932658254E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421484 -0.000005099 -0.000604973 2 6 0.000421718 0.000005712 -0.000605218 3 6 0.000198845 -0.000010851 -0.000220320 4 6 -0.000124038 0.000011456 0.000275518 5 6 -0.000124160 -0.000011582 0.000275519 6 6 0.000198556 0.000011081 -0.000220220 7 6 0.000604100 0.000036751 -0.000935621 8 6 0.000604793 -0.000035886 -0.000936449 9 1 0.000020461 -0.000001492 -0.000026864 10 1 -0.000035707 -0.000002288 0.000051051 11 1 -0.000035721 0.000002255 0.000051047 12 1 0.000020416 0.000001514 -0.000026852 13 1 0.000055819 0.000009357 -0.000083437 14 1 0.000055881 -0.000009272 -0.000083527 15 1 0.000052903 -0.000004566 -0.000093109 16 1 0.000052812 0.000004641 -0.000093005 17 16 -0.000947729 0.000003151 0.001719179 18 8 -0.000228628 -0.000002112 0.000464677 19 8 -0.001211804 -0.000002769 0.001092604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719179 RMS 0.000434685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003994677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10691 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766094 -0.743891 -0.783972 2 6 0 0.766305 0.744575 -0.783504 3 6 0 1.884175 1.416445 -0.098936 4 6 0 2.883490 0.728711 0.486009 5 6 0 2.883262 -0.729427 0.485586 6 6 0 1.883742 -1.416509 -0.099773 7 6 0 -0.200339 -1.472754 -1.369006 8 6 0 -0.199956 1.474077 -1.368024 9 1 0 1.865596 2.506600 -0.096101 10 1 0 3.714560 1.228582 0.982045 11 1 0 3.714168 -1.229845 0.981344 12 1 0 1.864820 -2.506660 -0.097567 13 1 0 -1.027832 -1.054208 -1.925527 14 1 0 -1.027603 1.056108 -1.924748 15 1 0 -0.211799 2.554811 -1.359312 16 1 0 -0.212486 -2.553491 -1.360976 17 16 0 -1.951316 0.000107 0.592462 18 8 0 -3.141349 -0.000100 -0.156540 19 8 0 -1.507691 -0.001154 1.924328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874853 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344432 2.488726 3.782294 4.218712 3.674322 8 C 2.488725 1.344432 2.440801 3.674322 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393926 2.184337 1.089311 12 H 2.187625 3.499682 3.923154 3.441784 2.129754 13 H 2.148864 2.785456 4.233244 4.928767 4.606040 14 H 2.785448 2.148860 3.455703 4.606038 4.928764 15 H 3.488371 2.136633 2.697690 4.039884 4.875374 16 H 2.136634 3.488372 4.663596 4.875374 4.039884 17 S 3.135670 3.135758 4.146690 4.890557 4.890479 18 O 4.026787 4.027081 5.221667 6.102681 6.102473 19 O 3.613399 3.613796 4.196182 4.678027 4.677695 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782294 2.946831 0.000000 9 H 3.923153 4.660862 2.636360 0.000000 10 H 3.393925 5.305759 4.572365 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090318 2.636361 4.660861 5.013261 4.305709 13 H 3.455706 1.081500 2.718164 4.939442 6.012935 14 H 4.233238 2.718154 1.081499 3.717321 5.564827 15 H 4.663595 4.027593 1.080834 2.431789 4.759951 16 H 2.697691 1.080835 4.027593 5.614522 5.934266 17 S 4.146524 3.013734 3.013861 4.617949 5.810600 18 O 5.221204 3.505471 3.506092 5.599705 7.057585 19 O 4.195477 3.836773 3.837455 4.663693 5.447206 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717323 0.000000 14 H 6.012932 4.939435 2.110317 0.000000 15 H 5.934266 5.614520 3.743198 1.797599 0.000000 16 H 4.759949 2.431789 1.797597 3.743188 5.108302 17 S 5.810484 4.617674 2.881783 2.881792 3.655387 18 O 7.057277 5.598933 2.950833 2.951280 4.068967 19 O 5.446716 4.662558 4.020021 4.020407 4.358278 16 17 18 19 16 H 0.000000 17 S 3.655176 0.000000 18 O 4.068010 1.406123 0.000000 19 O 4.357201 1.403806 2.645534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656354 0.6298822 0.6210530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6634126838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102883056963E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393657 -0.000004893 -0.000561509 2 6 0.000393899 0.000005481 -0.000561776 3 6 0.000185856 -0.000011222 -0.000204990 4 6 -0.000113572 0.000011010 0.000245259 5 6 -0.000113693 -0.000011119 0.000245262 6 6 0.000185553 0.000011443 -0.000204876 7 6 0.000564541 0.000030525 -0.000863115 8 6 0.000565281 -0.000029705 -0.000863990 9 1 0.000019027 -0.000001508 -0.000024679 10 1 -0.000033231 -0.000002203 0.000045786 11 1 -0.000033243 0.000002174 0.000045783 12 1 0.000018984 0.000001528 -0.000024667 13 1 0.000052899 0.000007614 -0.000078708 14 1 0.000052968 -0.000007533 -0.000078802 15 1 0.000049283 -0.000003732 -0.000084677 16 1 0.000049190 0.000003801 -0.000084570 17 16 -0.000885741 0.000003325 0.001613361 18 8 -0.000199057 -0.000002162 0.000417122 19 8 -0.001152601 -0.000002824 0.001023787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613361 RMS 0.000405999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004168249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35122 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771538 -0.743890 -0.791831 2 6 0 0.771753 0.744581 -0.791366 3 6 0 1.886600 1.416473 -0.101881 4 6 0 2.882117 0.728723 0.489467 5 6 0 2.881888 -0.729440 0.489044 6 6 0 1.886162 -1.416533 -0.102716 7 6 0 -0.192468 -1.472398 -1.381122 8 6 0 -0.192074 1.473734 -1.380154 9 1 0 1.868637 2.506635 -0.100218 10 1 0 3.710332 1.228562 0.990275 11 1 0 3.709938 -1.229831 0.989574 12 1 0 1.867853 -2.506691 -0.101682 13 1 0 -1.019122 -1.052761 -1.938019 14 1 0 -1.018882 1.054674 -1.937257 15 1 0 -0.203646 2.554420 -1.373269 16 1 0 -0.204349 -2.553087 -1.374914 17 16 0 -1.955994 0.000125 0.600883 18 8 0 -3.143393 -0.000123 -0.152285 19 8 0 -1.519834 -0.001185 1.935269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468689 2.874867 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833007 2.438182 1.346754 7 C 1.344357 2.488480 3.782137 4.218662 3.674394 8 C 2.488479 1.344357 2.440931 3.674394 4.218663 9 H 3.499696 2.187618 1.090311 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470409 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441816 2.129753 13 H 2.148398 2.784329 4.232227 4.928087 4.605763 14 H 2.784320 2.148393 3.455622 4.605760 4.928083 15 H 3.488253 2.136710 2.698236 4.040407 4.875701 16 H 2.136711 3.488254 4.663699 4.875701 4.040407 17 S 3.151609 3.151694 4.155171 4.893934 4.893861 18 O 4.035950 4.036258 5.225908 6.103264 6.103049 19 O 3.638554 3.638967 4.214680 4.690446 4.690104 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782136 2.946132 0.000000 9 H 3.923209 4.660641 2.636598 0.000000 10 H 3.393930 5.305711 4.572507 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660641 5.013327 4.305720 13 H 3.455625 1.081474 2.716321 4.938215 6.012245 14 H 4.232220 2.716310 1.081473 3.717615 5.564723 15 H 4.663697 4.026842 1.080770 2.432549 4.760616 16 H 2.698236 1.080772 4.026843 5.614527 5.934621 17 S 4.155014 3.034254 3.034376 4.626222 5.811019 18 O 5.225428 3.519317 3.519971 5.604194 7.056108 19 O 4.213954 3.863266 3.863982 4.681250 5.455266 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717616 0.000000 14 H 6.012241 4.938208 2.107436 0.000000 15 H 5.934621 5.614525 3.741083 1.797756 0.000000 16 H 4.760615 2.432548 1.797754 3.741074 5.107507 17 S 5.810909 4.625963 2.903846 2.903860 3.673203 18 O 7.055790 5.603394 2.968067 2.968547 4.081496 19 O 5.454762 4.680080 4.044612 4.045028 4.382910 16 17 18 19 16 H 0.000000 17 S 3.673000 0.000000 18 O 4.080493 1.406121 0.000000 19 O 4.381783 1.403861 2.644585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545829 0.6268920 0.6197312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3589593743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104703188705E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368078 -0.000004799 -0.000521492 2 6 0.000368328 0.000005364 -0.000521777 3 6 0.000173489 -0.000011311 -0.000190275 4 6 -0.000102782 0.000010438 0.000217366 5 6 -0.000102901 -0.000010531 0.000217375 6 6 0.000173182 0.000011524 -0.000190150 7 6 0.000529828 0.000025588 -0.000799549 8 6 0.000530611 -0.000024811 -0.000800467 9 1 0.000017607 -0.000001479 -0.000022532 10 1 -0.000030742 -0.000002104 0.000040971 11 1 -0.000030754 0.000002078 0.000040967 12 1 0.000017563 0.000001498 -0.000022518 13 1 0.000050364 0.000006201 -0.000074439 14 1 0.000050436 -0.000006125 -0.000074536 15 1 0.000046152 -0.000003071 -0.000077479 16 1 0.000046054 0.000003136 -0.000077366 17 16 -0.000835149 0.000003516 0.001521105 18 8 -0.000172050 -0.000002221 0.000373242 19 8 -0.001097315 -0.000002891 0.000961554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521105 RMS 0.000380577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004296667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59554 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776981 -0.743887 -0.799631 2 6 0 0.777200 0.744587 -0.799171 3 6 0 1.889018 1.416495 -0.104803 4 6 0 2.880808 0.728733 0.492745 5 6 0 2.880576 -0.729451 0.492322 6 6 0 1.888575 -1.416552 -0.105636 7 6 0 -0.184569 -1.472091 -1.393141 8 6 0 -0.184163 1.473438 -1.392187 9 1 0 1.871639 2.506663 -0.104228 10 1 0 3.706208 1.228545 0.998197 11 1 0 3.705811 -1.229819 0.997494 12 1 0 1.870847 -2.506715 -0.105689 13 1 0 -1.010271 -1.051471 -1.950662 14 1 0 -1.010017 1.053398 -1.949918 15 1 0 -0.195475 2.554077 -1.386950 16 1 0 -0.196197 -2.552731 -1.388573 17 16 0 -1.960720 0.000146 0.609374 18 8 0 -3.145290 -0.000149 -0.148232 19 8 0 -1.532184 -0.001219 1.946282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473007 2.527186 2.833048 2.438203 1.346747 7 C 1.344289 2.488264 3.781997 4.218616 3.674452 8 C 2.488263 1.344289 2.441041 3.674453 4.218617 9 H 3.499705 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441841 2.129751 13 H 2.147965 2.783309 4.231304 4.927460 4.605493 14 H 2.783300 2.147960 3.455531 4.605489 4.927455 15 H 3.488149 2.136782 2.698723 4.040873 4.875994 16 H 2.136783 3.488151 4.663791 4.875994 4.040872 17 S 3.167631 3.167711 4.163721 4.897431 4.897363 18 O 4.044957 4.045279 5.230012 6.103768 6.103545 19 O 3.663855 3.664286 4.233377 4.703200 4.702847 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781997 2.945529 0.000000 9 H 3.923252 4.660447 2.636800 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636800 4.660447 5.013378 4.305726 13 H 3.455535 1.081451 2.714686 4.937109 6.011607 14 H 4.231297 2.714675 1.081450 3.717862 5.564606 15 H 4.663789 4.026188 1.080711 2.433225 4.761207 16 H 2.698723 1.080712 4.026189 5.614530 5.934937 17 S 4.163573 3.054875 3.054994 4.634525 5.811559 18 O 5.229514 3.533028 3.533718 5.608531 7.054574 19 O 4.232626 3.889894 3.890649 4.698944 5.463692 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564609 3.717863 0.000000 14 H 6.011602 4.937101 2.104869 0.000000 15 H 5.934938 5.614529 3.739204 1.797902 0.000000 16 H 4.761206 2.433224 1.797899 3.739195 5.106809 17 S 5.811457 4.634282 2.926267 2.926286 3.691065 18 O 7.054245 5.607701 2.985354 2.985871 4.093886 19 O 5.463172 4.697735 4.069594 4.070043 4.407581 16 17 18 19 16 H 0.000000 17 S 3.690869 0.000000 18 O 4.092832 1.406120 0.000000 19 O 4.406397 1.403912 2.643691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436780 0.6239018 0.6183809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0554083540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106407424234E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344855 -0.000004776 -0.000485157 2 6 0.000345110 0.000005321 -0.000485460 3 6 0.000162035 -0.000011195 -0.000176674 4 6 -0.000092158 0.000009781 0.000192134 5 6 -0.000092275 -0.000009860 0.000192149 6 6 0.000161724 0.000011399 -0.000176536 7 6 0.000499261 0.000021680 -0.000743639 8 6 0.000500086 -0.000020944 -0.000744599 9 1 0.000016257 -0.000001423 -0.000020515 10 1 -0.000028331 -0.000001998 0.000036645 11 1 -0.000028342 0.000001974 0.000036642 12 1 0.000016213 0.000001441 -0.000020500 13 1 0.000048142 0.000005057 -0.000070553 14 1 0.000048219 -0.000004983 -0.000070653 15 1 0.000043418 -0.000002548 -0.000071290 16 1 0.000043315 0.000002608 -0.000071171 17 16 -0.000793017 0.000003726 0.001439833 18 8 -0.000147766 -0.000002289 0.000333794 19 8 -0.001046747 -0.000002972 0.000905550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439833 RMS 0.000358068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004383081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83985 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782418 -0.743883 -0.807361 2 6 0 0.782642 0.744591 -0.806905 3 6 0 1.891426 1.416512 -0.107691 4 6 0 2.879574 0.728741 0.495836 5 6 0 2.879340 -0.729462 0.495414 6 6 0 1.890979 -1.416566 -0.108522 7 6 0 -0.176639 -1.471825 -1.405068 8 6 0 -0.176220 1.473185 -1.404130 9 1 0 1.874593 2.506684 -0.108113 10 1 0 3.702207 1.228528 1.005794 11 1 0 3.701807 -1.229808 1.005091 12 1 0 1.873792 -2.506732 -0.109571 13 1 0 -1.001280 -1.050321 -1.963448 14 1 0 -1.001011 1.052261 -1.962724 15 1 0 -0.187282 2.553777 -1.400383 16 1 0 -0.188024 -2.552417 -1.401982 17 16 0 -1.965505 0.000170 0.617938 18 8 0 -3.147040 -0.000178 -0.144386 19 8 0 -1.544729 -0.001257 1.957358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473019 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218573 3.674499 8 C 2.488074 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090301 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187612 3.499712 3.923285 3.441860 2.129747 13 H 2.147562 2.782387 4.230467 4.926882 4.605233 14 H 2.782377 2.147556 3.455434 4.605228 4.926876 15 H 3.488059 2.136849 2.699158 4.041288 4.876256 16 H 2.136850 3.488061 4.663872 4.876256 4.041287 17 S 3.183736 3.183811 4.172347 4.901072 4.901010 18 O 4.053798 4.054135 5.233976 6.104202 6.103971 19 O 3.689279 3.689729 4.252254 4.716291 4.715925 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945010 0.000000 9 H 3.923284 4.660276 2.636971 0.000000 10 H 3.393931 5.305620 4.572722 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458336 12 H 1.090302 2.636970 4.660276 5.013416 4.305730 13 H 3.455437 1.081428 2.713235 4.936112 6.011018 14 H 4.230459 2.713224 1.081427 3.718068 5.564479 15 H 4.663871 4.025619 1.080655 2.433826 4.761732 16 H 2.699157 1.080657 4.025620 5.614534 5.935219 17 S 4.172212 3.075608 3.075723 4.642856 5.812250 18 O 5.233457 3.546596 3.547327 5.612706 7.053000 19 O 4.251476 3.916650 3.917448 4.716747 5.472493 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 5.564483 3.718069 0.000000 14 H 6.011012 4.936102 2.102582 0.000000 15 H 5.935220 5.614533 3.737534 1.798036 0.000000 16 H 4.761731 2.433824 1.798033 3.737524 5.106195 17 S 5.812156 4.642632 2.949036 2.949061 3.708989 18 O 7.052659 5.611843 3.002677 3.003235 4.106139 19 O 5.471955 4.715495 4.094947 4.095433 4.432300 16 17 18 19 16 H 0.000000 17 S 3.708803 0.000000 18 O 4.105027 1.406116 0.000000 19 O 4.431054 1.403959 2.642864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329285 0.6209107 0.6170005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7528365395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108008869391E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323988 -0.000004796 -0.000452539 2 6 0.000324251 0.000005325 -0.000452859 3 6 0.000151667 -0.000010941 -0.000164439 4 6 -0.000082068 0.000009108 0.000169667 5 6 -0.000082184 -0.000009175 0.000169689 6 6 0.000151352 0.000011136 -0.000164285 7 6 0.000472237 0.000018602 -0.000694340 8 6 0.000473101 -0.000017904 -0.000695341 9 1 0.000015018 -0.000001349 -0.000018694 10 1 -0.000026055 -0.000001889 0.000032808 11 1 -0.000026066 0.000001867 0.000032806 12 1 0.000014973 0.000001366 -0.000018677 13 1 0.000046189 0.000004125 -0.000066992 14 1 0.000046271 -0.000004053 -0.000067095 15 1 0.000041014 -0.000002128 -0.000065925 16 1 0.000040906 0.000002183 -0.000065801 17 16 -0.000757156 0.000003954 0.001367680 18 8 -0.000126216 -0.000002367 0.000299086 19 8 -0.001001223 -0.000003064 0.000855252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367680 RMS 0.000338151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08416 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787848 -0.743877 -0.815014 2 6 0 0.788077 0.744593 -0.814564 3 6 0 1.893826 1.416525 -0.110545 4 6 0 2.878422 0.728749 0.498740 5 6 0 2.878186 -0.729471 0.498318 6 6 0 1.893373 -1.416575 -0.111373 7 6 0 -0.168679 -1.471595 -1.416903 8 6 0 -0.168246 1.472968 -1.415984 9 1 0 1.877495 2.506699 -0.111869 10 1 0 3.698339 1.228513 1.013064 11 1 0 3.697937 -1.229798 1.012359 12 1 0 1.876686 -2.506743 -0.113323 13 1 0 -0.992154 -1.049295 -1.976362 14 1 0 -0.991869 1.051249 -1.975661 15 1 0 -0.179066 2.553514 -1.413587 16 1 0 -0.179830 -2.552141 -1.415161 17 16 0 -1.970355 0.000197 0.626573 18 8 0 -3.148646 -0.000210 -0.140744 19 8 0 -1.557464 -0.001298 1.968488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344168 2.487908 3.781764 4.218534 3.674535 8 C 2.487907 1.344168 2.441208 3.674535 4.218534 9 H 3.499713 2.187608 1.090297 2.129742 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147188 2.781552 4.229707 4.926350 4.604982 14 H 2.781541 2.147182 3.455332 4.604977 4.926343 15 H 3.487980 2.136911 2.699545 4.041658 4.876491 16 H 2.136913 3.487982 4.663945 4.876490 4.041657 17 S 3.199923 3.199992 4.181055 4.904871 4.904815 18 O 4.062471 4.062826 5.237802 6.104577 6.104336 19 O 3.714808 3.715279 4.271300 4.729716 4.729337 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781764 2.944563 0.000000 9 H 3.923306 4.660126 2.637114 0.000000 10 H 3.393928 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090298 2.637114 4.660125 5.013442 4.305729 13 H 3.455336 1.081408 2.711947 4.935212 6.010474 14 H 4.229698 2.711936 1.081406 3.718240 5.564346 15 H 4.663944 4.025124 1.080603 2.434360 4.762199 16 H 2.699545 1.080605 4.025126 5.614537 5.935471 17 S 4.180933 3.096450 3.096561 4.651215 5.813108 18 O 5.237261 3.560022 3.560797 5.616718 7.051399 19 O 4.270493 3.943523 3.944368 4.734647 5.481673 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564350 3.718240 0.000000 14 H 6.010467 4.935202 2.100544 0.000000 15 H 5.935471 5.614535 3.736049 1.798159 0.000000 16 H 4.762197 2.434358 1.798156 3.736039 5.105656 17 S 5.813024 4.651013 2.972133 2.972165 3.726982 18 O 7.051044 5.615819 3.020021 3.020624 4.118257 19 O 5.481116 4.733348 4.120645 4.121172 4.457071 16 17 18 19 16 H 0.000000 17 S 3.726807 0.000000 18 O 4.117082 1.406110 0.000000 19 O 4.455756 1.404001 2.642106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223420 0.6179186 0.6155888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4513357344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109519345746E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 0.000305396 -0.000004840 -0.000423508 2 6 0.000305664 0.000005352 -0.000423844 3 6 0.000142445 -0.000010608 -0.000153648 4 6 -0.000072745 0.000008450 0.000149895 5 6 -0.000072860 -0.000008505 0.000149924 6 6 0.000142123 0.000010796 -0.000153481 7 6 0.000448264 0.000016177 -0.000650758 8 6 0.000449169 -0.000015513 -0.000651800 9 1 0.000013909 -0.000001271 -0.000017089 10 1 -0.000023960 -0.000001782 0.000029444 11 1 -0.000023971 0.000001762 0.000029443 12 1 0.000013864 0.000001287 -0.000017070 13 1 0.000044459 0.000003367 -0.000063711 14 1 0.000044545 -0.000003298 -0.000063818 15 1 0.000038884 -0.000001790 -0.000061253 16 1 0.000038771 0.000001842 -0.000061124 17 16 -0.000726011 0.000004208 0.001303211 18 8 -0.000107282 -0.000002459 0.000269059 19 8 -0.000960664 -0.000003173 0.000810127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303211 RMS 0.000320523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477703 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32848 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793270 -0.743870 -0.822590 2 6 0 0.793505 0.744595 -0.822146 3 6 0 1.896219 1.416534 -0.113366 4 6 0 2.877355 0.728755 0.501459 5 6 0 2.877117 -0.729478 0.501037 6 6 0 1.895760 -1.416580 -0.114190 7 6 0 -0.160693 -1.471397 -1.428648 8 6 0 -0.160243 1.472782 -1.427749 9 1 0 1.880348 2.506709 -0.115502 10 1 0 3.694610 1.228498 1.020012 11 1 0 3.694205 -1.229789 1.019308 12 1 0 1.879529 -2.506749 -0.116952 13 1 0 -0.982903 -1.048378 -1.989386 14 1 0 -0.982599 1.050347 -1.988709 15 1 0 -0.170829 2.553284 -1.426578 16 1 0 -0.171617 -2.551898 -1.428122 17 16 0 -1.975269 0.000227 0.635274 18 8 0 -3.150114 -0.000244 -0.137294 19 8 0 -1.570384 -0.001343 1.979664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874917 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218497 3.674564 8 C 2.487761 1.344116 2.441271 3.674564 4.218498 9 H 3.499711 2.187606 1.090292 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146841 2.780796 4.229017 4.925860 4.604743 14 H 2.780784 2.146835 3.455228 4.604737 4.925853 15 H 3.487910 2.136969 2.699892 4.041987 4.876701 16 H 2.136970 3.487912 4.664010 4.876700 4.041986 17 S 3.216187 3.216250 4.189846 4.908831 4.908782 18 O 4.070981 4.071355 5.241498 6.104902 6.104650 19 O 3.740432 3.740927 4.290511 4.743471 4.743077 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781666 2.944180 0.000000 9 H 3.923320 4.659993 2.637235 0.000000 10 H 3.393924 5.305538 4.572866 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659993 5.013459 4.305727 13 H 3.455232 1.081388 2.710804 4.934399 6.009973 14 H 4.229007 2.710792 1.081387 3.718382 5.564210 15 H 4.664009 4.024695 1.080554 2.434834 4.762613 16 H 2.699891 1.080556 4.024696 5.614538 5.935695 17 S 4.189738 3.117393 3.117499 4.659603 5.814138 18 O 5.240933 3.573307 3.574130 5.620572 7.049781 19 O 4.289671 3.970502 3.971399 4.752641 5.491229 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564214 3.718382 0.000000 14 H 6.009965 4.934388 2.098725 0.000000 15 H 5.935696 5.614537 3.734728 1.798272 0.000000 16 H 4.762611 2.434832 1.798269 3.734718 5.105183 17 S 5.814065 4.659425 2.995530 2.995569 3.745042 18 O 7.049411 5.619633 3.037373 3.038026 4.130242 19 O 5.490652 4.751290 4.146658 4.147232 4.481893 16 17 18 19 16 H 0.000000 17 S 3.744878 0.000000 18 O 4.128997 1.406101 0.000000 19 O 4.480501 1.404037 2.641412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119256 0.6149259 0.6141449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1510085300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110949374795E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288915 -0.000004885 -0.000397790 2 6 0.000289192 0.000005383 -0.000398157 3 6 0.000134360 -0.000010235 -0.000144277 4 6 -0.000064318 0.000007837 0.000132651 5 6 -0.000064439 -0.000007884 0.000132690 6 6 0.000134031 0.000010419 -0.000144099 7 6 0.000426925 0.000014268 -0.000612146 8 6 0.000427867 -0.000013639 -0.000613222 9 1 0.000012935 -0.000001194 -0.000015697 10 1 -0.000022073 -0.000001681 0.000026516 11 1 -0.000022081 0.000001664 0.000026514 12 1 0.000012891 0.000001209 -0.000015679 13 1 0.000042908 0.000002749 -0.000060676 14 1 0.000042999 -0.000002683 -0.000060785 15 1 0.000036983 -0.000001519 -0.000057158 16 1 0.000036868 0.000001566 -0.000057025 17 16 -0.000698472 0.000004495 0.001245325 18 8 -0.000090758 -0.000002570 0.000243420 19 8 -0.000924732 -0.000003300 0.000769595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245325 RMS 0.000304902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57279 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798685 -0.743862 -0.830089 2 6 0 0.798926 0.744595 -0.829651 3 6 0 1.898607 1.416540 -0.116156 4 6 0 2.876373 0.728761 0.504002 5 6 0 2.876133 -0.729485 0.503581 6 6 0 1.898142 -1.416582 -0.116977 7 6 0 -0.152683 -1.471226 -1.440301 8 6 0 -0.152215 1.472624 -1.439424 9 1 0 1.883155 2.506715 -0.119021 10 1 0 3.691018 1.228485 1.026655 11 1 0 3.690609 -1.229780 1.025950 12 1 0 1.882326 -2.506751 -0.120466 13 1 0 -0.973536 -1.047559 -2.002500 14 1 0 -0.973212 1.049542 -2.001850 15 1 0 -0.162575 2.553083 -1.439366 16 1 0 -0.163390 -2.551683 -1.440878 17 16 0 -1.980246 0.000261 0.644033 18 8 0 -3.151451 -0.000283 -0.134020 19 8 0 -1.583485 -0.001392 1.990878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473054 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487632 3.781579 4.218464 3.674586 8 C 2.487631 1.344068 2.441323 3.674586 4.218465 9 H 3.499706 2.187605 1.090288 2.129732 3.441893 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470479 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146519 2.780110 4.228390 4.925410 4.604515 14 H 2.780097 2.146513 3.455124 4.604509 4.925402 15 H 3.487848 2.137022 2.700201 4.042281 4.876889 16 H 2.137023 3.487850 4.664066 4.876888 4.042280 17 S 3.232524 3.232580 4.198718 4.912949 4.912908 18 O 4.079337 4.079733 5.245073 6.105181 6.104919 19 O 3.766145 3.766665 4.309883 4.757548 4.757138 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781579 2.943850 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393918 5.305501 4.572919 2.492953 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455128 1.081370 2.709787 4.933664 6.009510 14 H 4.228379 2.709774 1.081368 3.718499 5.564073 15 H 4.664066 4.024321 1.080509 2.435257 4.762982 16 H 2.700200 1.080510 4.024323 5.614539 5.935895 17 S 4.198628 3.138425 3.138525 4.668022 5.815338 18 O 5.244481 3.586454 3.587331 5.624280 7.048149 19 O 4.309007 3.997574 3.998528 4.770731 5.501155 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564077 3.718499 0.000000 14 H 6.009502 4.933652 2.097101 0.000000 15 H 5.935896 5.614538 3.733550 1.798376 0.000000 16 H 4.762980 2.435253 1.798373 3.733540 5.104766 17 S 5.815278 4.667872 3.019194 3.019239 3.763160 18 O 7.047764 5.623297 3.054721 3.055429 4.142098 19 O 5.500554 4.769323 4.172957 4.173580 4.506761 16 17 18 19 16 H 0.000000 17 S 3.763009 0.000000 18 O 4.140776 1.406090 0.000000 19 O 4.505286 1.404070 2.640778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016852 0.6126706 0.6119310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8519640654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112308191134E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274366 -0.000004927 -0.000375116 2 6 0.000274639 0.000005410 -0.000375485 3 6 0.000127300 -0.000009853 -0.000136177 4 6 -0.000056830 0.000007276 0.000117690 5 6 -0.000056940 -0.000007310 0.000117728 6 6 0.000126968 0.000010028 -0.000135981 7 6 0.000407822 0.000012761 -0.000577798 8 6 0.000408810 -0.000012165 -0.000578921 9 1 0.000012093 -0.000001123 -0.000014509 10 1 -0.000020386 -0.000001588 0.000023982 11 1 -0.000020397 0.000001571 0.000023983 12 1 0.000012046 0.000001138 -0.000014487 13 1 0.000041510 0.000002251 -0.000057862 14 1 0.000041606 -0.000002187 -0.000057975 15 1 0.000035284 -0.000001298 -0.000053567 16 1 0.000035161 0.000001343 -0.000053429 17 16 -0.000673777 0.000004802 0.001193146 18 8 -0.000076387 -0.000002687 0.000221682 19 8 -0.000892890 -0.000003443 0.000733096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193146 RMS 0.000291018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004544334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81710 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804094 -0.743853 -0.837515 2 6 0 0.804342 0.744594 -0.837084 3 6 0 1.900994 1.416543 -0.118922 4 6 0 2.875474 0.728766 0.506380 5 6 0 2.875231 -0.729491 0.505960 6 6 0 1.900522 -1.416581 -0.119739 7 6 0 -0.144654 -1.471077 -1.451861 8 6 0 -0.144167 1.472488 -1.451007 9 1 0 1.885924 2.506717 -0.122441 10 1 0 3.687556 1.228472 1.033011 11 1 0 3.687144 -1.229773 1.032305 12 1 0 1.885083 -2.506750 -0.123880 13 1 0 -0.964066 -1.046825 -2.015684 14 1 0 -0.963721 1.048822 -2.015063 15 1 0 -0.154310 2.552905 -1.451960 16 1 0 -0.155154 -2.551493 -1.453437 17 16 0 -1.985279 0.000300 0.652843 18 8 0 -3.152665 -0.000325 -0.130905 19 8 0 -1.596765 -0.001446 2.002120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473064 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487517 3.781501 4.218434 3.674604 8 C 2.487516 1.344023 2.441365 3.674604 4.218435 9 H 3.499699 2.187604 1.090284 2.129726 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187606 3.499700 3.923328 3.441899 2.129727 13 H 2.146221 2.779486 4.227819 4.924997 4.604301 14 H 2.779473 2.146214 3.455020 4.604294 4.924988 15 H 3.487792 2.137071 2.700479 4.042545 4.877058 16 H 2.137073 3.487794 4.664116 4.877057 4.042543 17 S 3.248928 3.248976 4.207670 4.917218 4.917187 18 O 4.087551 4.087970 5.248536 6.105421 6.105146 19 O 3.791941 3.792489 4.329415 4.771935 4.771508 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943565 0.000000 9 H 3.923327 4.659769 2.637421 0.000000 10 H 3.393911 5.305467 4.572963 2.492962 0.000000 11 H 2.134038 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659769 5.013467 4.305716 13 H 3.455024 1.081352 2.708880 4.932998 6.009085 14 H 4.227808 2.708867 1.081351 3.718595 5.563938 15 H 4.664115 4.023994 1.080466 2.435633 4.763311 16 H 2.700477 1.080468 4.023996 5.614538 5.936074 17 S 4.207599 3.159530 3.159623 4.676474 5.816699 18 O 5.247915 3.599468 3.600404 5.627852 7.046508 19 O 4.328500 4.024727 4.025744 4.788921 5.511435 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563943 3.718595 0.000000 14 H 6.009075 4.932986 2.095647 0.000000 15 H 5.936075 5.614537 3.732499 1.798471 0.000000 16 H 4.763309 2.435629 1.798468 3.732488 5.104398 17 S 5.816653 4.676355 3.043088 3.043141 3.781328 18 O 7.046105 5.626822 3.072054 3.072823 4.153830 19 O 5.510809 4.787451 4.199509 4.200187 4.531673 16 17 18 19 16 H 0.000000 17 S 3.781193 0.000000 18 O 4.152424 1.406077 0.000000 19 O 4.530106 1.404099 2.640195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916252 0.6111625 0.6089385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5543109203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113603778311E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261477 -0.000004949 -0.000355063 2 6 0.000261769 0.000005427 -0.000355446 3 6 0.000121176 -0.000009485 -0.000129202 4 6 -0.000050263 0.000006791 0.000104732 5 6 -0.000050376 -0.000006820 0.000104784 6 6 0.000120849 0.000009651 -0.000128993 7 6 0.000390650 0.000011575 -0.000547151 8 6 0.000391677 -0.000011008 -0.000548319 9 1 0.000011367 -0.000001061 -0.000013504 10 1 -0.000018898 -0.000001505 0.000021789 11 1 -0.000018910 0.000001489 0.000021792 12 1 0.000011319 0.000001074 -0.000013479 13 1 0.000040231 0.000001844 -0.000055241 14 1 0.000040334 -0.000001784 -0.000055360 15 1 0.000033752 -0.000001123 -0.000050391 16 1 0.000033624 0.000001164 -0.000050247 17 16 -0.000651321 0.000005130 0.001145892 18 8 -0.000063863 -0.000002814 0.000203356 19 8 -0.000864593 -0.000003598 0.000700050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145892 RMS 0.000278622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06142 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809500 -0.743842 -0.844873 2 6 0 0.809755 0.744592 -0.844450 3 6 0 1.903383 1.416543 -0.121670 4 6 0 2.874652 0.728770 0.508603 5 6 0 2.874406 -0.729497 0.508184 6 6 0 1.902904 -1.416578 -0.122482 7 6 0 -0.136609 -1.470947 -1.463327 8 6 0 -0.136101 1.472370 -1.462499 9 1 0 1.888661 2.506717 -0.125777 10 1 0 3.684216 1.228460 1.039100 11 1 0 3.683801 -1.229765 1.038394 12 1 0 1.887808 -2.506745 -0.127209 13 1 0 -0.954506 -1.046164 -2.028917 14 1 0 -0.954137 1.048176 -2.028328 15 1 0 -0.146037 2.552749 -1.464370 16 1 0 -0.146913 -2.551323 -1.465809 17 16 0 -1.990363 0.000342 0.661697 18 8 0 -3.153765 -0.000371 -0.127932 19 8 0 -1.610219 -0.001506 2.013385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473077 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487413 1.343983 2.441401 3.674618 4.218408 9 H 3.499689 2.187604 1.090281 2.129720 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441901 2.129721 13 H 2.145944 2.778919 4.227298 4.924617 4.604099 14 H 2.778905 2.145937 3.454919 4.604092 4.924607 15 H 3.487741 2.137117 2.700728 4.042781 4.877210 16 H 2.137118 3.487744 4.664160 4.877209 4.042780 17 S 3.265394 3.265433 4.216699 4.921628 4.921607 18 O 4.095635 4.096079 5.251898 6.105623 6.105335 19 O 3.817818 3.818397 4.349105 4.786620 4.786174 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943317 0.000000 9 H 3.923322 4.659675 2.637491 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090282 2.637490 4.659675 5.013462 4.305708 13 H 3.454923 1.081336 2.708068 4.932393 6.008693 14 H 4.227286 2.708054 1.081335 3.718675 5.563806 15 H 4.664159 4.023707 1.080426 2.435969 4.763606 16 H 2.700726 1.080428 4.023709 5.614536 5.936235 17 S 4.216650 3.180695 3.180781 4.684961 5.818210 18 O 5.251245 3.612354 3.613355 5.631301 7.044855 19 O 4.348148 4.051951 4.053036 4.807218 5.522054 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563812 3.718674 0.000000 14 H 6.008683 4.932380 2.094340 0.000000 15 H 5.936236 5.614535 3.731556 1.798558 0.000000 16 H 4.763603 2.435965 1.798555 3.731545 5.104071 17 S 5.818179 4.684877 3.067178 3.067240 3.799537 18 O 7.044433 5.630219 3.089364 3.090198 4.165443 19 O 5.521401 4.805680 4.226284 4.227023 4.556624 16 17 18 19 16 H 0.000000 17 S 3.799419 0.000000 18 O 4.163944 1.406065 0.000000 19 O 4.554956 1.404127 2.639654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817489 0.6096232 0.6059472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2581556021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114842931432E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250049 -0.000004958 -0.000337265 2 6 0.000250343 0.000005422 -0.000337679 3 6 0.000115855 -0.000009134 -0.000123211 4 6 -0.000044563 0.000006355 0.000093534 5 6 -0.000044675 -0.000006376 0.000093591 6 6 0.000115512 0.000009298 -0.000122988 7 6 0.000375080 0.000010634 -0.000519639 8 6 0.000376154 -0.000010098 -0.000520849 9 1 0.000010744 -0.000001007 -0.000012649 10 1 -0.000017595 -0.000001427 0.000019888 11 1 -0.000017605 0.000001412 0.000019889 12 1 0.000010697 0.000001019 -0.000012623 13 1 0.000039049 0.000001514 -0.000052797 14 1 0.000039156 -0.000001456 -0.000052919 15 1 0.000032361 -0.000000980 -0.000047568 16 1 0.000032227 0.000001019 -0.000047420 17 16 -0.000630631 0.000005504 0.001102858 18 8 -0.000052907 -0.000002963 0.000187909 19 8 -0.000839252 -0.000003779 0.000669938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102858 RMS 0.000267479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004655617 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30573 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814905 -0.743831 -0.852168 2 6 0 0.815168 0.744590 -0.851754 3 6 0 1.905777 1.416542 -0.124404 4 6 0 2.873901 0.728774 0.510684 5 6 0 2.873653 -0.729501 0.510266 6 6 0 1.905290 -1.416573 -0.125212 7 6 0 -0.128553 -1.470832 -1.474699 8 6 0 -0.128022 1.472269 -1.473900 9 1 0 1.891373 2.506714 -0.129043 10 1 0 3.680988 1.228449 1.044947 11 1 0 3.680570 -1.229759 1.044240 12 1 0 1.890508 -2.506738 -0.130468 13 1 0 -0.944867 -1.045568 -2.042181 14 1 0 -0.944472 1.047594 -2.041627 15 1 0 -0.137762 2.552609 -1.476605 16 1 0 -0.138672 -2.551170 -1.478003 17 16 0 -1.995493 0.000390 0.670588 18 8 0 -3.154757 -0.000422 -0.125081 19 8 0 -1.623843 -0.001571 2.024663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473088 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487320 3.781365 4.218382 3.674629 8 C 2.487319 1.343946 2.441430 3.674630 4.218383 9 H 3.499676 2.187604 1.090277 2.129714 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393896 2.184318 1.089266 12 H 2.187605 3.499678 3.923315 3.441901 2.129715 13 H 2.145688 2.778400 4.226822 4.924267 4.603910 14 H 2.778385 2.145680 3.454820 4.603902 4.924257 15 H 3.487694 2.137159 2.700953 4.042995 4.877348 16 H 2.137160 3.487697 4.664197 4.877347 4.042993 17 S 3.281918 3.281946 4.225802 4.926166 4.926157 18 O 4.103599 4.104070 5.255167 6.105788 6.105485 19 O 3.843774 3.844386 4.368953 4.801587 4.801120 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781365 2.943101 0.000000 9 H 3.923313 4.659589 2.637551 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637549 4.659589 5.013453 4.305699 13 H 3.454825 1.081321 2.707338 4.931842 6.008332 14 H 4.226808 2.707324 1.081320 3.718740 5.563679 15 H 4.664197 4.023452 1.080388 2.436271 4.763872 16 H 2.700951 1.080390 4.023455 5.614532 5.936379 17 S 4.225777 3.201908 3.201984 4.693484 5.819855 18 O 5.254480 3.625118 3.626189 5.634640 7.043188 19 O 4.367949 4.079235 4.080395 4.825628 5.532995 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563685 3.718739 0.000000 14 H 6.008321 4.931827 2.093162 0.000000 15 H 5.936381 5.614531 3.730707 1.798639 0.000000 16 H 4.763869 2.436267 1.798635 3.730696 5.103779 17 S 5.819843 4.693440 3.091433 3.091503 3.817778 18 O 7.042746 5.633502 3.106640 3.107546 4.176942 19 O 5.532312 4.824015 4.253253 4.254058 4.581610 16 17 18 19 16 H 0.000000 17 S 3.817681 0.000000 18 O 4.175342 1.406052 0.000000 19 O 4.579832 1.404154 2.639147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720581 0.6080532 0.6029585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9635993693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116031342860E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239823 -0.000004957 -0.000321385 2 6 0.000240115 0.000005402 -0.000321808 3 6 0.000111198 -0.000008812 -0.000118009 4 6 -0.000039642 0.000005997 0.000083806 5 6 -0.000039759 -0.000006010 0.000083868 6 6 0.000110849 0.000008970 -0.000117767 7 6 0.000360844 0.000009887 -0.000494754 8 6 0.000361974 -0.000009374 -0.000496020 9 1 0.000010208 -0.000000958 -0.000011927 10 1 -0.000016454 -0.000001363 0.000018230 11 1 -0.000016462 0.000001350 0.000018233 12 1 0.000010158 0.000000972 -0.000011899 13 1 0.000037943 0.000001248 -0.000050507 14 1 0.000038052 -0.000001195 -0.000050631 15 1 0.000031086 -0.000000866 -0.000045045 16 1 0.000030946 0.000000905 -0.000044888 17 16 -0.000611334 0.000005896 0.001063407 18 8 -0.000043234 -0.000003122 0.000174834 19 8 -0.000816310 -0.000003971 0.000642262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063407 RMS 0.000257375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004740140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.55005 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820310 -0.743818 -0.859405 2 6 0 0.820582 0.744586 -0.859000 3 6 0 1.908177 1.416539 -0.127132 4 6 0 2.873217 0.728777 0.512635 5 6 0 2.872965 -0.729505 0.512218 6 6 0 1.907682 -1.416566 -0.127934 7 6 0 -0.120489 -1.470730 -1.485978 8 6 0 -0.119933 1.472179 -1.485210 9 1 0 1.894067 2.506709 -0.132253 10 1 0 3.677862 1.228438 1.050570 11 1 0 3.677439 -1.229753 1.049863 12 1 0 1.893189 -2.506730 -0.133670 13 1 0 -0.935162 -1.045026 -2.055459 14 1 0 -0.934738 1.047067 -2.054941 15 1 0 -0.129487 2.552484 -1.488674 16 1 0 -0.130435 -2.551032 -1.490027 17 16 0 -2.000662 0.000443 0.679510 18 8 0 -3.155645 -0.000477 -0.122339 19 8 0 -1.637634 -0.001642 2.035950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 C 1.343911 2.487235 3.781305 4.218360 3.674639 8 C 2.487234 1.343911 2.441455 3.674639 4.218361 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 H 2.145449 2.777923 4.226384 4.923945 4.603732 14 H 2.777908 2.145441 3.454725 4.603724 4.923933 15 H 3.487650 2.137198 2.701156 4.043189 4.877473 16 H 2.137200 3.487653 4.664230 4.877472 4.043187 17 S 3.298494 3.298511 4.234976 4.930822 4.930826 18 O 4.111452 4.111954 5.258351 6.105914 6.105595 19 O 3.869806 3.870454 4.388956 4.816822 4.816332 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781305 2.942909 0.000000 9 H 3.923301 4.659510 2.637601 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637599 4.659510 5.013439 4.305690 13 H 3.454730 1.081307 2.706677 4.931336 6.007998 14 H 4.226370 2.706663 1.081306 3.718793 5.563558 15 H 4.664229 4.023225 1.080353 2.436544 4.764112 16 H 2.701154 1.080355 4.023227 5.614526 5.936510 17 S 4.234977 3.223156 3.223222 4.702046 5.821622 18 O 5.257625 3.637764 3.638912 5.637879 7.041503 19 O 4.387901 4.106571 4.107813 4.844156 5.544238 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563564 3.718793 0.000000 14 H 6.007986 4.931321 2.092093 0.000000 15 H 5.936512 5.614526 3.729937 1.798713 0.000000 16 H 4.764109 2.436539 1.798709 3.729926 5.103516 17 S 5.821630 4.702047 3.115822 3.115901 3.836043 18 O 7.041038 5.636679 3.123872 3.124856 4.188330 19 O 5.543522 4.842461 4.280390 4.281266 4.606630 16 17 18 19 16 H 0.000000 17 S 3.835969 0.000000 18 O 4.186621 1.406041 0.000000 19 O 4.604732 1.404180 2.638668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625536 0.6064534 0.5999736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6707407054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117173683086E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230584 -0.000004929 -0.000307060 2 6 0.000230895 0.000005373 -0.000307520 3 6 0.000107069 -0.000008521 -0.000113463 4 6 -0.000035403 0.000005675 0.000075318 5 6 -0.000035514 -0.000005683 0.000075392 6 6 0.000106707 0.000008674 -0.000113209 7 6 0.000347683 0.000009287 -0.000472051 8 6 0.000348859 -0.000008807 -0.000473365 9 1 0.000009741 -0.000000919 -0.000011311 10 1 -0.000015456 -0.000001302 0.000016777 11 1 -0.000015465 0.000001291 0.000016779 12 1 0.000009691 0.000000930 -0.000011280 13 1 0.000036889 0.000001032 -0.000048352 14 1 0.000037007 -0.000000980 -0.000048481 15 1 0.000029904 -0.000000774 -0.000042760 16 1 0.000029757 0.000000809 -0.000042597 17 16 -0.000593095 0.000006328 0.001026925 18 8 -0.000034589 -0.000003300 0.000163678 19 8 -0.000795266 -0.000004186 0.000616580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026925 RMS 0.000248116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004845427 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.79436 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825718 -0.743805 -0.866590 2 6 0 0.825998 0.744581 -0.866196 3 6 0 1.910586 1.416534 -0.129857 4 6 0 2.872591 0.728780 0.514465 5 6 0 2.872337 -0.729508 0.514050 6 6 0 1.910083 -1.416558 -0.130653 7 6 0 -0.112420 -1.470638 -1.497165 8 6 0 -0.111838 1.472100 -1.496430 9 1 0 1.896749 2.506703 -0.135421 10 1 0 3.674825 1.228428 1.055991 11 1 0 3.674399 -1.229747 1.055284 12 1 0 1.895857 -2.506719 -0.136828 13 1 0 -0.925402 -1.044530 -2.068733 14 1 0 -0.924946 1.046586 -2.068256 15 1 0 -0.121219 2.552370 -1.500586 16 1 0 -0.122207 -2.550905 -1.501890 17 16 0 -2.005863 0.000502 0.688459 18 8 0 -3.156434 -0.000538 -0.119692 19 8 0 -1.651589 -0.001719 2.047239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527208 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473109 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674647 8 C 2.487155 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187604 1.090271 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184308 11 H 3.470552 3.962757 3.393877 2.184310 1.089255 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145228 2.777484 4.225980 4.923647 4.603567 14 H 2.777468 2.145219 3.454634 4.603558 4.923634 15 H 3.487608 2.137235 2.701342 4.043366 4.877587 16 H 2.137236 3.487611 4.664258 4.877586 4.043364 17 S 3.315120 3.315123 4.244215 4.935583 4.935602 18 O 4.119203 4.119738 5.261454 6.105998 6.105662 19 O 3.895913 3.896602 4.409114 4.832311 4.831795 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942737 0.000000 9 H 3.923286 4.659436 2.637645 0.000000 10 H 3.393875 5.305355 4.573078 2.492991 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090272 2.637642 4.659437 5.013423 4.305680 13 H 3.454639 1.081294 2.706075 4.930871 6.007689 14 H 4.225965 2.706060 1.081292 3.718838 5.563442 15 H 4.664257 4.023019 1.080320 2.436792 4.764331 16 H 2.701340 1.080322 4.023022 5.614519 5.936630 17 S 4.244247 3.244430 3.244483 4.710648 5.823496 18 O 5.260687 3.650294 3.651526 5.641026 7.039794 19 O 4.408002 4.133952 4.135283 4.862807 5.555765 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563448 3.718837 0.000000 14 H 6.007676 4.930854 2.091117 0.000000 15 H 5.936632 5.614518 3.729235 1.798781 0.000000 16 H 4.764328 2.436786 1.798777 3.729223 5.103276 17 S 5.823526 4.710698 3.140318 3.140406 3.854326 18 O 7.039305 5.639759 3.141049 3.142119 4.199613 19 O 5.555014 4.861023 4.307671 4.308625 4.631681 16 17 18 19 16 H 0.000000 17 S 3.854279 0.000000 18 O 4.197783 1.406031 0.000000 19 O 4.629651 1.404208 2.638210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532355 0.6048248 0.5969938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3796709691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118273719025E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222110 -0.000004910 -0.000293999 2 6 0.000222428 0.000005342 -0.000294480 3 6 0.000103375 -0.000008254 -0.000109429 4 6 -0.000031759 0.000005417 0.000067846 5 6 -0.000031874 -0.000005419 0.000067926 6 6 0.000103009 0.000008402 -0.000109154 7 6 0.000335378 0.000008809 -0.000451118 8 6 0.000336610 -0.000008352 -0.000452488 9 1 0.000009337 -0.000000883 -0.000010782 10 1 -0.000014577 -0.000001251 0.000015486 11 1 -0.000014586 0.000001241 0.000015491 12 1 0.000009285 0.000000895 -0.000010749 13 1 0.000035870 0.000000855 -0.000046302 14 1 0.000035994 -0.000000806 -0.000046436 15 1 0.000028801 -0.000000702 -0.000040685 16 1 0.000028647 0.000000735 -0.000040515 17 16 -0.000575616 0.000006785 0.000992850 18 8 -0.000026747 -0.000003485 0.000154051 19 8 -0.000775684 -0.000004419 0.000592487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992850 RMS 0.000239528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973904 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.03868 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831128 -0.743791 -0.873727 2 6 0 0.831419 0.744576 -0.873344 3 6 0 1.913006 1.416529 -0.132585 4 6 0 2.872020 0.728782 0.516185 5 6 0 2.871762 -0.729511 0.515772 6 6 0 1.912493 -1.416548 -0.133373 7 6 0 -0.104351 -1.470553 -1.508259 8 6 0 -0.103739 1.472028 -1.507561 9 1 0 1.899425 2.506696 -0.138558 10 1 0 3.671870 1.228419 1.061226 11 1 0 3.671440 -1.229742 1.060519 12 1 0 1.898517 -2.506708 -0.139954 13 1 0 -0.915596 -1.044075 -2.081991 14 1 0 -0.915107 1.046145 -2.081557 15 1 0 -0.112958 2.552266 -1.512348 16 1 0 -0.113990 -2.550788 -1.513600 17 16 0 -2.011092 0.000568 0.697431 18 8 0 -3.157127 -0.000605 -0.117128 19 8 0 -1.665703 -0.001805 2.058526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473119 2.527200 2.833078 2.438249 1.346701 7 C 1.343851 2.487083 3.781197 4.218321 3.674655 8 C 2.487081 1.343851 2.441495 3.674656 4.218323 9 H 3.499628 2.187604 1.090268 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962762 3.393867 2.184305 1.089250 12 H 2.187606 3.499630 3.923271 3.441892 2.129697 13 H 2.145021 2.777077 4.225606 4.923370 4.603412 14 H 2.777060 2.145011 3.454548 4.603402 4.923357 15 H 3.487568 2.137268 2.701513 4.043530 4.877692 16 H 2.137270 3.487571 4.664282 4.877690 4.043528 17 S 3.331790 3.331779 4.253518 4.940438 4.940474 18 O 4.126856 4.127427 5.264480 6.106038 6.105683 19 O 3.922094 3.922827 4.429424 4.848042 4.847498 6 7 8 9 10 6 C 0.000000 7 C 2.441493 0.000000 8 C 3.781198 2.942581 0.000000 9 H 3.923269 4.659368 2.637683 0.000000 10 H 3.393865 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573096 5.305334 4.305669 2.458161 12 H 1.090269 2.637680 4.659368 5.013404 4.305669 13 H 3.454553 1.081282 2.705523 4.930441 6.007402 14 H 4.225589 2.705506 1.081280 3.718877 5.563332 15 H 4.664281 4.022831 1.080288 2.437019 4.764533 16 H 2.701511 1.080291 4.022834 5.614510 5.936739 17 S 4.253584 3.265720 3.265758 4.719290 5.825463 18 O 5.263668 3.662708 3.664032 5.644088 7.038054 19 O 4.428252 4.161370 4.162799 4.881587 5.567562 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563339 3.718876 0.000000 14 H 6.007388 4.930423 2.090220 0.000000 15 H 5.936741 5.614510 3.728591 1.798845 0.000000 16 H 4.764529 2.437013 1.798840 3.728578 5.103055 17 S 5.825519 4.719396 3.164898 3.164994 3.872622 18 O 7.037539 5.642748 3.158160 3.159322 4.210790 19 O 5.566772 4.879706 4.335075 4.336114 4.656763 16 17 18 19 16 H 0.000000 17 S 3.872605 0.000000 18 O 4.208829 1.406024 0.000000 19 O 4.654591 1.404237 2.637767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441034 0.6031685 0.5940202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0904767485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119334415471E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214246 -0.000004856 -0.000281938 2 6 0.000214577 0.000005284 -0.000282443 3 6 0.000100006 -0.000008011 -0.000105803 4 6 -0.000028602 0.000005183 0.000061210 5 6 -0.000028715 -0.000005179 0.000061299 6 6 0.000099628 0.000008154 -0.000105509 7 6 0.000323694 0.000008409 -0.000431586 8 6 0.000324983 -0.000007979 -0.000433016 9 1 0.000008972 -0.000000854 -0.000010318 10 1 -0.000013799 -0.000001207 0.000014333 11 1 -0.000013808 0.000001198 0.000014338 12 1 0.000008919 0.000000865 -0.000010283 13 1 0.000034872 0.000000712 -0.000044348 14 1 0.000035003 -0.000000666 -0.000044486 15 1 0.000027760 -0.000000643 -0.000038772 16 1 0.000027600 0.000000673 -0.000038593 17 16 -0.000558678 0.000007267 0.000960691 18 8 -0.000019496 -0.000003684 0.000145603 19 8 -0.000757165 -0.000004664 0.000569621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960691 RMS 0.000231460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005123192 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.28300 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836542 -0.743776 -0.880821 2 6 0 0.836844 0.744570 -0.880449 3 6 0 1.915437 1.416523 -0.135318 4 6 0 2.871497 0.728784 0.517802 5 6 0 2.871235 -0.729513 0.517391 6 6 0 1.914915 -1.416538 -0.136099 7 6 0 -0.096284 -1.470474 -1.519263 8 6 0 -0.095640 1.471962 -1.518603 9 1 0 1.902098 2.506687 -0.141673 10 1 0 3.668987 1.228410 1.066290 11 1 0 3.668553 -1.229736 1.065584 12 1 0 1.901175 -2.506696 -0.143058 13 1 0 -0.905755 -1.043652 -2.095218 14 1 0 -0.905230 1.045737 -2.094830 15 1 0 -0.104708 2.552170 -1.523970 16 1 0 -0.105788 -2.550679 -1.525164 17 16 0 -2.016344 0.000641 0.706423 18 8 0 -3.157721 -0.000678 -0.114640 19 8 0 -1.679977 -0.001898 2.069808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527188 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218304 3.674663 8 C 2.487011 1.343824 2.441512 3.674664 4.218306 9 H 3.499609 2.187605 1.090265 2.129690 3.441887 10 H 3.962764 3.470580 2.134054 1.089245 2.184298 11 H 3.470581 3.962765 3.393858 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129692 13 H 2.144828 2.776699 4.225257 4.923112 4.603267 14 H 2.776680 2.144818 3.454466 4.603257 4.923099 15 H 3.487528 2.137300 2.701672 4.043681 4.877789 16 H 2.137302 3.487532 4.664302 4.877787 4.043679 17 S 3.348501 3.348474 4.262881 4.945377 4.945431 18 O 4.134413 4.135022 5.267430 6.106027 6.105651 19 O 3.948349 3.949129 4.449888 4.864003 4.863430 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942436 0.000000 9 H 3.923250 4.659303 2.637717 0.000000 10 H 3.393855 5.305310 4.573117 2.493003 0.000000 11 H 2.134053 4.573115 5.305313 4.305658 2.458146 12 H 1.090266 2.637714 4.659303 5.013383 4.305658 13 H 3.454471 1.081270 2.705011 4.930040 6.007134 14 H 4.225239 2.704994 1.081268 3.718910 5.563228 15 H 4.664301 4.022655 1.080259 2.437229 4.764720 16 H 2.701669 1.080262 4.022659 5.614500 5.936840 17 S 4.262985 3.287019 3.287040 4.727973 5.827513 18 O 5.266570 3.675006 3.676429 5.647069 7.036277 19 O 4.448649 4.188822 4.190356 4.900501 5.579616 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563235 3.718909 0.000000 14 H 6.007120 4.930021 2.089390 0.000000 15 H 5.936842 5.614499 3.727994 1.798904 0.000000 16 H 4.764715 2.437222 1.798899 3.727980 5.102849 17 S 5.827596 4.728140 3.189538 3.189643 3.890926 18 O 7.035732 5.645650 3.175191 3.176454 4.221864 19 O 5.578783 4.898513 4.362581 4.363712 4.681877 16 17 18 19 16 H 0.000000 17 S 3.890943 0.000000 18 O 4.219760 1.406019 0.000000 19 O 4.679549 1.404267 2.637336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351565 0.6014857 0.5910541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8032397507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120358042244E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206816 -0.000004807 -0.000270639 2 6 0.000207158 0.000005229 -0.000271167 3 6 0.000096883 -0.000007791 -0.000102482 4 6 -0.000025849 0.000004994 0.000055251 5 6 -0.000025961 -0.000004985 0.000055344 6 6 0.000096494 0.000007929 -0.000102162 7 6 0.000312476 0.000008078 -0.000413147 8 6 0.000313827 -0.000007677 -0.000414643 9 1 0.000008645 -0.000000827 -0.000009909 10 1 -0.000013100 -0.000001167 0.000013284 11 1 -0.000013109 0.000001158 0.000013291 12 1 0.000008590 0.000000837 -0.000009872 13 1 0.000033880 0.000000593 -0.000042466 14 1 0.000034019 -0.000000549 -0.000042610 15 1 0.000026761 -0.000000597 -0.000036989 16 1 0.000026593 0.000000625 -0.000036802 17 16 -0.000542060 0.000007785 0.000929987 18 8 -0.000012678 -0.000003896 0.000138047 19 8 -0.000739384 -0.000004933 0.000547685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929987 RMS 0.000223781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005295524 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.52731 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841961 -0.743761 -0.887873 2 6 0 0.842273 0.744564 -0.887514 3 6 0 1.917881 1.416516 -0.138062 4 6 0 2.871018 0.728786 0.519322 5 6 0 2.870753 -0.729515 0.518913 6 6 0 1.917348 -1.416527 -0.138834 7 6 0 -0.088222 -1.470400 -1.530176 8 6 0 -0.087543 1.471900 -1.529559 9 1 0 1.904774 2.506679 -0.144776 10 1 0 3.666169 1.228401 1.071195 11 1 0 3.665731 -1.229731 1.070489 12 1 0 1.903833 -2.506683 -0.146148 13 1 0 -0.895890 -1.043258 -2.108402 14 1 0 -0.895325 1.045358 -2.108065 15 1 0 -0.096471 2.552079 -1.535457 16 1 0 -0.097603 -2.550576 -1.536588 17 16 0 -2.021613 0.000723 0.715435 18 8 0 -3.158217 -0.000759 -0.112220 19 8 0 -1.694408 -0.002001 2.081081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527176 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438244 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343799 2.486946 3.781100 4.218289 3.674671 8 C 2.486945 1.343800 2.441528 3.674672 4.218291 9 H 3.499589 2.187605 1.090262 2.129685 3.441881 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393848 2.184295 1.089240 12 H 2.187606 3.499591 3.923233 3.441882 2.129686 13 H 2.144648 2.776344 4.224930 4.922872 4.603131 14 H 2.776324 2.144637 3.454388 4.603120 4.922857 15 H 3.487489 2.137330 2.701819 4.043823 4.877880 16 H 2.137332 3.487493 4.664319 4.877877 4.043820 17 S 3.365250 3.365203 4.272300 4.950392 4.950466 18 O 4.141873 4.142525 5.270304 6.105960 6.105562 19 O 3.974677 3.975509 4.470505 4.880190 4.879583 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781100 2.942300 0.000000 9 H 3.923231 4.659240 2.637748 0.000000 10 H 3.393845 5.305290 4.573135 2.493008 0.000000 11 H 2.134056 4.573133 5.305293 4.305648 2.458133 12 H 1.090264 2.637745 4.659241 5.013362 4.305647 13 H 3.454394 1.081260 2.704534 4.929665 6.006883 14 H 4.224912 2.704516 1.081258 3.718940 5.563130 15 H 4.664318 4.022491 1.080232 2.437424 4.764894 16 H 2.701817 1.080235 4.022494 5.614488 5.936933 17 S 4.272446 3.308319 3.308321 4.736696 5.829633 18 O 5.269390 3.687183 3.688714 5.649971 7.034454 19 O 4.469194 4.216303 4.217952 4.919555 5.591917 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563138 3.718938 0.000000 14 H 6.006868 4.929644 2.088616 0.000000 15 H 5.936936 5.614487 3.727437 1.798960 0.000000 16 H 4.764889 2.437416 1.798955 3.727423 5.102655 17 S 5.829748 4.736933 3.214219 3.214333 3.909233 18 O 7.033878 5.648465 3.192126 3.193499 4.232832 19 O 5.591038 4.917450 4.390172 4.391404 4.707023 16 17 18 19 16 H 0.000000 17 S 3.909290 0.000000 18 O 4.230573 1.406017 0.000000 19 O 4.704524 1.404301 2.636913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263939 0.5997773 0.5880965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5180373018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121346278203E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-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 0.000199701 -0.000004750 -0.000259922 2 6 0.000200058 0.000005169 -0.000260477 3 6 0.000093920 -0.000007588 -0.000099355 4 6 -0.000023412 0.000004841 0.000049816 5 6 -0.000023532 -0.000004824 0.000049931 6 6 0.000093526 0.000007721 -0.000099019 7 6 0.000301552 0.000007791 -0.000395523 8 6 0.000302970 -0.000007417 -0.000397090 9 1 0.000008349 -0.000000805 -0.000009550 10 1 -0.000012462 -0.000001131 0.000012318 11 1 -0.000012471 0.000001122 0.000012323 12 1 0.000008291 0.000000813 -0.000009505 13 1 0.000032887 0.000000496 -0.000040647 14 1 0.000033033 -0.000000452 -0.000040795 15 1 0.000025792 -0.000000561 -0.000035306 16 1 0.000025613 0.000000586 -0.000035111 17 16 -0.000525608 0.000008343 0.000900365 18 8 -0.000006139 -0.000004127 0.000131140 19 8 -0.000722068 -0.000005225 0.000526407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900365 RMS 0.000216381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005495608 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.77163 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847382 -0.743746 -0.894886 2 6 0 0.847708 0.744557 -0.894542 3 6 0 1.920338 1.416509 -0.140818 4 6 0 2.870580 0.728787 0.520751 5 6 0 2.870311 -0.729517 0.520344 6 6 0 1.919795 -1.416516 -0.141580 7 6 0 -0.080169 -1.470329 -1.540998 8 6 0 -0.079453 1.471842 -1.540426 9 1 0 1.907454 2.506669 -0.147873 10 1 0 3.663411 1.228392 1.075950 11 1 0 3.662969 -1.229727 1.075246 12 1 0 1.906495 -2.506669 -0.149230 13 1 0 -0.886009 -1.042888 -2.121530 14 1 0 -0.885400 1.045001 -2.121248 15 1 0 -0.088251 2.551993 -1.546814 16 1 0 -0.089439 -2.550477 -1.547878 17 16 0 -2.026896 0.000813 0.724464 18 8 0 -3.158610 -0.000847 -0.109867 19 8 0 -1.708998 -0.002113 2.092343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473146 2.527164 2.833026 2.438237 1.346697 7 C 1.343776 2.486882 3.781054 4.218274 3.674679 8 C 2.486880 1.343777 2.441543 3.674681 4.218277 9 H 3.499568 2.187605 1.090259 2.129680 3.441876 10 H 3.962769 3.470608 2.134061 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144478 2.776010 4.224623 4.922646 4.603003 14 H 2.775989 2.144467 3.454314 4.602992 4.922630 15 H 3.487451 2.137359 2.701958 4.043956 4.877964 16 H 2.137361 3.487455 4.664333 4.877962 4.043954 17 S 3.382032 3.381965 4.281772 4.955474 4.955571 18 O 4.149232 4.149930 5.273099 6.105831 6.105408 19 O 4.001079 4.001967 4.491278 4.896596 4.895954 6 7 8 9 10 6 C 0.000000 7 C 2.441540 0.000000 8 C 3.781055 2.942171 0.000000 9 H 3.923210 4.659180 2.637778 0.000000 10 H 3.393835 5.305271 4.573153 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637774 4.659181 5.013339 4.305636 13 H 3.454321 1.081250 2.704086 4.929311 6.006647 14 H 4.224603 2.704066 1.081248 3.718967 5.563038 15 H 4.664332 4.022334 1.080206 2.437607 4.765058 16 H 2.701955 1.080210 4.022338 5.614474 5.937020 17 S 4.281965 3.329613 3.329593 4.745461 5.831817 18 O 5.272126 3.699231 3.700881 5.652794 7.032578 19 O 4.489887 4.243808 4.245583 4.938753 5.604461 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563046 3.718965 0.000000 14 H 6.006631 4.929290 2.087889 0.000000 15 H 5.937023 5.614474 3.726913 1.799012 0.000000 16 H 4.765052 2.437599 1.799007 3.726898 5.102470 17 S 5.831967 4.745775 3.238922 3.239046 3.927540 18 O 7.031967 5.651193 3.208949 3.210441 4.243691 19 O 5.603530 4.936522 4.417833 4.419175 4.732202 16 17 18 19 16 H 0.000000 17 S 3.927640 0.000000 18 O 4.241261 1.406017 0.000000 19 O 4.729517 1.404336 2.636494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178148 0.5980443 0.5851485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2349433314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122300310694E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192762 -0.000004689 -0.000249575 2 6 0.000193132 0.000005100 -0.000250170 3 6 0.000091108 -0.000007394 -0.000096429 4 6 -0.000021234 0.000004688 0.000044828 5 6 -0.000021354 -0.000004667 0.000044948 6 6 0.000090691 0.000007524 -0.000096065 7 6 0.000290811 0.000007543 -0.000378526 8 6 0.000292300 -0.000007193 -0.000380159 9 1 0.000008065 -0.000000783 -0.000009207 10 1 -0.000011873 -0.000001098 0.000011418 11 1 -0.000011882 0.000001092 0.000011426 12 1 0.000008007 0.000000792 -0.000009162 13 1 0.000031878 0.000000411 -0.000038864 14 1 0.000032032 -0.000000371 -0.000039020 15 1 0.000024845 -0.000000530 -0.000033703 16 1 0.000024660 0.000000553 -0.000033498 17 16 -0.000509199 0.000008919 0.000871497 18 8 0.000000253 -0.000004365 0.000124730 19 8 -0.000705002 -0.000005531 0.000505531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871497 RMS 0.000209172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005721682 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.01594 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852806 -0.743729 -0.901861 2 6 0 0.853145 0.744550 -0.901533 3 6 0 1.922810 1.416502 -0.143590 4 6 0 2.870181 0.728788 0.522091 5 6 0 2.869908 -0.729518 0.521688 6 6 0 1.922254 -1.416505 -0.144341 7 6 0 -0.072129 -1.470260 -1.551727 8 6 0 -0.071372 1.471785 -1.551206 9 1 0 1.910142 2.506660 -0.150972 10 1 0 3.660710 1.228384 1.080561 11 1 0 3.660263 -1.229722 1.079859 12 1 0 1.909164 -2.506655 -0.152312 13 1 0 -0.876122 -1.042538 -2.134592 14 1 0 -0.875466 1.044665 -2.134368 15 1 0 -0.080050 2.551910 -1.558046 16 1 0 -0.081299 -2.550382 -1.559036 17 16 0 -2.032190 0.000912 0.733510 18 8 0 -3.158894 -0.000944 -0.107577 19 8 0 -1.723750 -0.002236 2.103592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468883 1.346697 0.000000 5 C 2.468884 2.875024 2.438235 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438232 1.346697 7 C 1.343755 2.486819 3.781009 4.218261 3.674687 8 C 2.486818 1.343756 2.441557 3.674689 4.218264 9 H 3.499546 2.187605 1.090256 2.129675 3.441869 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470622 3.962773 3.393828 2.184284 1.089229 12 H 2.187607 3.499549 3.923191 3.441870 2.129677 13 H 2.144319 2.775695 4.224332 4.922433 4.602884 14 H 2.775672 2.144307 3.454245 4.602871 4.922416 15 H 3.487412 2.137385 2.702089 4.044083 4.878044 16 H 2.137388 3.487416 4.664345 4.878041 4.044080 17 S 3.398843 3.398753 4.291296 4.960619 4.960741 18 O 4.156484 4.157233 5.275810 6.105632 6.105182 19 O 4.027556 4.028505 4.512210 4.913222 4.912540 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942046 0.000000 9 H 3.923189 4.659121 2.637806 0.000000 10 H 3.393825 5.305253 4.573170 2.493020 0.000000 11 H 2.134063 4.573166 5.305256 4.305626 2.458106 12 H 1.090259 2.637802 4.659122 5.013315 4.305626 13 H 3.454252 1.081241 2.703661 4.928977 6.006425 14 H 4.224311 2.703640 1.081239 3.718992 5.562951 15 H 4.664344 4.022183 1.080181 2.437780 4.765213 16 H 2.702086 1.080185 4.022188 5.614460 5.937102 17 S 4.291541 3.350895 3.350851 4.754267 5.834058 18 O 5.274774 3.711143 3.712922 5.655536 7.030642 19 O 4.510732 4.271335 4.273247 4.958103 5.617244 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562959 3.718990 0.000000 14 H 6.006407 4.928954 2.087203 0.000000 15 H 5.937106 5.614459 3.726418 1.799062 0.000000 16 H 4.765207 2.437771 1.799056 3.726402 5.102293 17 S 5.834246 4.754666 3.263632 3.263764 3.945842 18 O 7.029993 5.653831 3.225640 3.227263 4.254434 19 O 5.616257 4.955732 4.445549 4.447010 4.757416 16 17 18 19 16 H 0.000000 17 S 3.945991 0.000000 18 O 4.251818 1.406021 0.000000 19 O 4.754528 1.404375 2.636079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094186 0.5962876 0.5822111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9540316964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123220928568E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-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 0.000185943 -0.000004610 -0.000239524 2 6 0.000186328 0.000005018 -0.000240151 3 6 0.000088359 -0.000007211 -0.000093584 4 6 -0.000019239 0.000004556 0.000040172 5 6 -0.000019361 -0.000004529 0.000040306 6 6 0.000087927 0.000007336 -0.000093195 7 6 0.000280135 0.000007308 -0.000361948 8 6 0.000281701 -0.000006984 -0.000363661 9 1 0.000007798 -0.000000763 -0.000008891 10 1 -0.000011318 -0.000001067 0.000010569 11 1 -0.000011327 0.000001062 0.000010579 12 1 0.000007737 0.000000772 -0.000008843 13 1 0.000030846 0.000000341 -0.000037114 14 1 0.000031009 -0.000000303 -0.000037276 15 1 0.000023908 -0.000000505 -0.000032157 16 1 0.000023714 0.000000525 -0.000031943 17 16 -0.000492710 0.000009526 0.000843092 18 8 0.000006533 -0.000004615 0.000118612 19 8 -0.000687983 -0.000005855 0.000484956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843092 RMS 0.000202079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005968123 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.26026 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858232 -0.743713 -0.908799 2 6 0 0.858586 0.744542 -0.908488 3 6 0 1.925297 1.416495 -0.146379 4 6 0 2.869820 0.728789 0.523344 5 6 0 2.869542 -0.729519 0.522945 6 6 0 1.924728 -1.416493 -0.147119 7 6 0 -0.064106 -1.470194 -1.562362 8 6 0 -0.063305 1.471731 -1.561895 9 1 0 1.912841 2.506650 -0.154076 10 1 0 3.658063 1.228376 1.085034 11 1 0 3.657611 -1.229717 1.084333 12 1 0 1.911841 -2.506641 -0.155398 13 1 0 -0.866238 -1.042205 -2.147575 14 1 0 -0.865531 1.044345 -2.147416 15 1 0 -0.071871 2.551831 -1.569156 16 1 0 -0.073186 -2.550291 -1.570066 17 16 0 -2.037489 0.001023 0.742574 18 8 0 -3.159064 -0.001050 -0.105354 19 8 0 -1.738667 -0.002372 2.114827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875027 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780965 4.218248 3.674696 8 C 2.486756 1.343737 2.441572 3.674698 4.218252 9 H 3.499523 2.187605 1.090254 2.129670 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184276 11 H 3.470634 3.962774 3.393819 2.184278 1.089224 12 H 2.187607 3.499526 3.923169 3.441864 2.129672 13 H 2.144169 2.775395 4.224057 4.922231 4.602771 14 H 2.775371 2.144156 3.454180 4.602758 4.922214 15 H 3.487373 2.137411 2.702214 4.044203 4.878119 16 H 2.137414 3.487378 4.664354 4.878116 4.044200 17 S 3.415680 3.415564 4.300869 4.965822 4.965972 18 O 4.163621 4.164425 5.278431 6.105355 6.104876 19 O 4.054108 4.055125 4.533306 4.930067 4.929343 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923167 4.659063 2.637833 0.000000 10 H 3.393815 5.305236 4.573187 2.493026 0.000000 11 H 2.134067 4.573183 5.305239 4.305615 2.458093 12 H 1.090256 2.637828 4.659065 5.013291 4.305615 13 H 3.454188 1.081233 2.703256 4.928660 6.006214 14 H 4.224034 2.703234 1.081231 3.719017 5.562868 15 H 4.664353 4.022037 1.080158 2.437944 4.765361 16 H 2.702210 1.080163 4.022042 5.614444 5.937180 17 S 4.301171 3.372158 3.372086 4.763114 5.836351 18 O 5.277326 3.722905 3.724825 5.658193 7.028637 19 O 4.531733 4.298881 4.300942 4.977612 5.630268 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562878 3.719015 0.000000 14 H 6.006195 4.928635 2.086550 0.000000 15 H 5.937183 5.614442 3.725947 1.799109 0.000000 16 H 4.765354 2.437935 1.799103 3.725929 5.102121 17 S 5.836582 4.763607 3.288330 3.288472 3.964136 18 O 7.027947 5.656374 3.242178 3.243942 4.265053 19 O 5.629219 4.975088 4.473305 4.474897 4.782666 16 17 18 19 16 H 0.000000 17 S 3.964340 0.000000 18 O 4.262235 1.406028 0.000000 19 O 4.779556 1.404416 2.635665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012049 0.5945080 0.5792851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6753732642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124108607597E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000179160 -0.000004535 -0.000229649 2 6 0.000179559 0.000004939 -0.000230312 3 6 0.000085656 -0.000007034 -0.000090791 4 6 -0.000017377 0.000004445 0.000035781 5 6 -0.000017503 -0.000004411 0.000035927 6 6 0.000085206 0.000007155 -0.000090376 7 6 0.000269447 0.000007084 -0.000345658 8 6 0.000271098 -0.000006786 -0.000347454 9 1 0.000007542 -0.000000744 -0.000008592 10 1 -0.000010786 -0.000001038 0.000009761 11 1 -0.000010795 0.000001034 0.000009771 12 1 0.000007478 0.000000752 -0.000008540 13 1 0.000029789 0.000000279 -0.000035384 14 1 0.000029961 -0.000000244 -0.000035554 15 1 0.000022976 -0.000000485 -0.000030656 16 1 0.000022771 0.000000503 -0.000030430 17 16 -0.000476110 0.000010163 0.000814966 18 8 0.000012805 -0.000004879 0.000112694 19 8 -0.000670877 -0.000006198 0.000464496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814966 RMS 0.000195048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006247126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50458 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863658 -0.743696 -0.915700 2 6 0 0.864027 0.744534 -0.915407 3 6 0 1.927799 1.416487 -0.149189 4 6 0 2.869496 0.728790 0.524512 5 6 0 2.869213 -0.729519 0.524116 6 6 0 1.927217 -1.416481 -0.149915 7 6 0 -0.056104 -1.470128 -1.572900 8 6 0 -0.055255 1.471677 -1.572493 9 1 0 1.915552 2.506640 -0.157191 10 1 0 3.655472 1.228368 1.089368 11 1 0 3.655014 -1.229712 1.088670 12 1 0 1.914530 -2.506627 -0.158492 13 1 0 -0.856368 -1.041886 -2.160468 14 1 0 -0.855604 1.044040 -2.160379 15 1 0 -0.063717 2.551753 -1.580146 16 1 0 -0.065105 -2.550201 -1.580968 17 16 0 -2.042793 0.001145 0.751656 18 8 0 -3.159109 -0.001167 -0.103198 19 8 0 -1.753755 -0.002521 2.126047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468910 1.346697 0.000000 5 C 2.468912 2.875036 2.438225 1.458309 0.000000 6 C 1.473169 2.527120 2.832968 2.438222 1.346696 7 C 1.343717 2.486697 3.780922 4.218236 3.674705 8 C 2.486696 1.343718 2.441586 3.674708 4.218240 9 H 3.499500 2.187605 1.090251 2.129666 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184270 11 H 3.470646 3.962775 3.393809 2.184272 1.089219 12 H 2.187606 3.499503 3.923148 3.441857 2.129668 13 H 2.144027 2.775109 4.223794 4.922040 4.602664 14 H 2.775084 2.144013 3.454119 4.602651 4.922021 15 H 3.487334 2.137435 2.702333 4.044319 4.878191 16 H 2.137438 3.487339 4.664362 4.878187 4.044315 17 S 3.432538 3.432394 4.310489 4.971081 4.971262 18 O 4.170631 4.171496 5.280956 6.104993 6.104481 19 O 4.080737 4.081828 4.554572 4.947138 4.946366 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923145 4.659006 2.637860 0.000000 10 H 3.393805 5.305219 4.573204 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305604 2.458081 12 H 1.090254 2.637855 4.659008 5.013267 4.305604 13 H 3.454127 1.081226 2.702869 4.928356 6.006013 14 H 4.223769 2.702846 1.081223 3.719041 5.562791 15 H 4.664361 4.021895 1.080136 2.438102 4.765503 16 H 2.702329 1.080141 4.021900 5.614426 5.937253 17 S 4.310856 3.393397 3.393294 4.772002 5.838694 18 O 5.279774 3.734503 3.736577 5.660759 7.026556 19 O 4.552894 4.326442 4.328667 4.997287 5.643538 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562801 3.719038 0.000000 14 H 6.005993 4.928330 2.085927 0.000000 15 H 5.937257 5.614425 3.725495 1.799154 0.000000 16 H 4.765496 2.438091 1.799147 3.725477 5.101955 17 S 5.838973 4.772599 3.313003 3.313155 3.982417 18 O 7.025821 5.658816 3.258539 3.260458 4.275539 19 O 5.642423 4.994595 4.501089 4.502823 4.807953 16 17 18 19 16 H 0.000000 17 S 3.982682 0.000000 18 O 4.272499 1.406038 0.000000 19 O 4.804600 1.404460 2.635253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931737 0.5927062 0.5763716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3990399041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124963588322E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172362 -0.000004442 -0.000219864 2 6 0.000172780 0.000004845 -0.000220567 3 6 0.000082972 -0.000006857 -0.000088028 4 6 -0.000015602 0.000004333 0.000031607 5 6 -0.000015730 -0.000004293 0.000031765 6 6 0.000082502 0.000006975 -0.000087583 7 6 0.000258690 0.000006862 -0.000329556 8 6 0.000260430 -0.000006590 -0.000331442 9 1 0.000007291 -0.000000726 -0.000008302 10 1 -0.000010267 -0.000001010 0.000008981 11 1 -0.000010275 0.000001007 0.000008993 12 1 0.000007225 0.000000733 -0.000008247 13 1 0.000028700 0.000000225 -0.000033669 14 1 0.000028883 -0.000000193 -0.000033847 15 1 0.000022044 -0.000000466 -0.000029187 16 1 0.000021828 0.000000482 -0.000028950 17 16 -0.000459362 0.000010823 0.000786951 18 8 0.000019111 -0.000005151 0.000106898 19 8 -0.000653583 -0.000006559 0.000444050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786951 RMS 0.000188041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006559067 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74889 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869081 -0.743679 -0.922562 2 6 0 0.869468 0.744525 -0.922290 3 6 0 1.930319 1.416480 -0.152020 4 6 0 2.869211 0.728791 0.525593 5 6 0 2.868923 -0.729520 0.525202 6 6 0 1.929722 -1.416469 -0.152731 7 6 0 -0.048128 -1.470063 -1.583337 8 6 0 -0.047226 1.471625 -1.582995 9 1 0 1.918278 2.506630 -0.160320 10 1 0 3.652937 1.228361 1.093564 11 1 0 3.652474 -1.229708 1.092869 12 1 0 1.917231 -2.506613 -0.161598 13 1 0 -0.846520 -1.041581 -2.173260 14 1 0 -0.845695 1.043748 -2.173247 15 1 0 -0.055591 2.551678 -1.591016 16 1 0 -0.057059 -2.550114 -1.591742 17 16 0 -2.048098 0.001281 0.760756 18 8 0 -3.159020 -0.001294 -0.101115 19 8 0 -1.769020 -0.002685 2.137251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527102 1.473175 0.000000 4 C 2.875037 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438217 1.346696 7 C 1.343700 2.486638 3.780880 4.218224 3.674715 8 C 2.486636 1.343701 2.441601 3.674717 4.218229 9 H 3.499476 2.187604 1.090248 2.129662 3.441850 10 H 3.962772 3.470657 2.134076 1.089214 2.184264 11 H 3.470658 3.962775 3.393799 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129665 13 H 2.143893 2.774836 4.223542 4.921857 4.602564 14 H 2.774809 2.143878 3.454062 4.602549 4.921838 15 H 3.487295 2.137459 2.702448 4.044430 4.878259 16 H 2.137462 3.487301 4.664369 4.878255 4.044426 17 S 3.449414 3.449239 4.320157 4.976394 4.976610 18 O 4.177500 4.178432 5.283375 6.104536 6.103989 19 O 4.107445 4.108617 4.576013 4.964442 4.963618 6 7 8 9 10 6 C 0.000000 7 C 2.441597 0.000000 8 C 3.780881 2.941688 0.000000 9 H 3.923123 4.658950 2.637886 0.000000 10 H 3.393795 5.305203 4.573221 2.493038 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458068 12 H 1.090251 2.637881 4.658952 5.013243 4.305594 13 H 3.454070 1.081219 2.702497 4.928066 6.005821 14 H 4.223516 2.702472 1.081216 3.719065 5.562717 15 H 4.664367 4.021755 1.080115 2.438253 4.765639 16 H 2.702443 1.080121 4.021760 5.614408 5.937323 17 S 4.320594 3.414602 3.414465 4.780930 5.841086 18 O 5.282110 3.745920 3.748163 5.663227 7.024391 19 O 4.574221 4.354015 4.356420 5.017136 5.657064 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562728 3.719062 0.000000 14 H 6.005800 4.928037 2.085329 0.000000 15 H 5.937328 5.614407 3.725062 1.799197 0.000000 16 H 4.765631 2.438241 1.799190 3.725042 5.101792 17 S 5.841417 4.781643 3.337634 3.337796 4.000680 18 O 7.023607 5.661149 3.274696 3.276784 4.285878 19 O 5.655874 5.014260 4.528886 4.530777 4.833278 16 17 18 19 16 H 0.000000 17 S 4.001013 0.000000 18 O 4.282595 1.406050 0.000000 19 O 4.829658 1.404506 2.634841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853254 0.5908827 0.5734711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1251050695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125785945198E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000165516 -0.000004347 -0.000210123 2 6 0.000165951 0.000004751 -0.000210868 3 6 0.000080289 -0.000006681 -0.000085264 4 6 -0.000013871 0.000004224 0.000027599 5 6 -0.000014004 -0.000004176 0.000027774 6 6 0.000079797 0.000006794 -0.000084789 7 6 0.000247824 0.000006638 -0.000313568 8 6 0.000249663 -0.000006391 -0.000315551 9 1 0.000007043 -0.000000708 -0.000008017 10 1 -0.000009754 -0.000000982 0.000008229 11 1 -0.000009763 0.000000981 0.000008241 12 1 0.000006973 0.000000715 -0.000007958 13 1 0.000027580 0.000000178 -0.000031965 14 1 0.000027774 -0.000000147 -0.000032151 15 1 0.000021108 -0.000000449 -0.000027744 16 1 0.000020881 0.000000462 -0.000027494 17 16 -0.000442465 0.000011513 0.000758937 18 8 0.000025484 -0.000005435 0.000101177 19 8 -0.000636028 -0.000006941 0.000423534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758937 RMS 0.000181028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006911066 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.99321 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874499 -0.743662 -0.929383 2 6 0 0.874906 0.744516 -0.929134 3 6 0 1.932857 1.416472 -0.154875 4 6 0 2.868966 0.728791 0.526585 5 6 0 2.868673 -0.729520 0.526199 6 6 0 1.932243 -1.416457 -0.155570 7 6 0 -0.040184 -1.469999 -1.593669 8 6 0 -0.039224 1.471573 -1.593398 9 1 0 1.921020 2.506620 -0.163466 10 1 0 3.650462 1.228353 1.097619 11 1 0 3.649993 -1.229703 1.096927 12 1 0 1.919946 -2.506599 -0.164718 13 1 0 -0.836707 -1.041287 -2.185936 14 1 0 -0.835813 1.043467 -2.186007 15 1 0 -0.047498 2.551604 -1.601765 16 1 0 -0.049053 -2.550029 -1.602385 17 16 0 -2.053403 0.001431 0.769876 18 8 0 -3.158786 -0.001435 -0.099111 19 8 0 -1.784471 -0.002866 2.148438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875041 2.468936 1.346697 0.000000 5 C 2.468937 2.875045 2.438215 1.458311 0.000000 6 C 1.473182 2.527087 2.832929 2.438212 1.346697 7 C 1.343684 2.486579 3.780838 4.218212 3.674725 8 C 2.486578 1.343686 2.441616 3.674728 4.218218 9 H 3.499452 2.187604 1.090246 2.129659 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184257 11 H 3.470668 3.962774 3.393790 2.184260 1.089209 12 H 2.187606 3.499455 3.923104 3.441844 2.129662 13 H 2.143766 2.774575 4.223301 4.921683 4.602468 14 H 2.774545 2.143750 3.454007 4.602453 4.921662 15 H 3.487255 2.137481 2.702558 4.044537 4.878325 16 H 2.137485 3.487262 4.664373 4.878320 4.044533 17 S 3.466303 3.466093 4.329870 4.981763 4.982017 18 O 4.184213 4.185218 5.285678 6.103976 6.103391 19 O 4.134233 4.135494 4.597640 4.981988 4.981107 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941572 0.000000 9 H 3.923101 4.658895 2.637913 0.000000 10 H 3.393785 5.305187 4.573238 2.493045 0.000000 11 H 2.134079 4.573233 5.305192 4.305584 2.458056 12 H 1.090249 2.637906 4.658897 5.013219 4.305583 13 H 3.454016 1.081213 2.702137 4.927787 6.005638 14 H 4.223274 2.702111 1.081210 3.719088 5.562648 15 H 4.664372 4.021618 1.080095 2.438399 4.765771 16 H 2.702553 1.080101 4.021624 5.614390 5.937390 17 S 4.330385 3.435768 3.435593 4.789899 5.843529 18 O 5.284321 3.757135 3.759563 5.665590 7.022137 19 O 4.595721 4.381595 4.384198 5.037169 5.670857 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562659 3.719085 0.000000 14 H 6.005616 4.927756 2.084754 0.000000 15 H 5.937395 5.614388 3.724644 1.799238 0.000000 16 H 4.765762 2.438386 1.799231 3.724623 5.101633 17 S 5.843919 4.790739 3.362207 3.362381 4.018920 18 O 7.021298 5.663362 3.290621 3.292895 4.296055 19 O 5.669586 5.034091 4.556685 4.558747 4.858643 16 17 18 19 16 H 0.000000 17 S 4.019327 0.000000 18 O 4.292506 1.406065 0.000000 19 O 4.854728 1.404555 2.634430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776609 0.5890380 0.5705847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8536448860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000001 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126575647433E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-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 0.000158596 -0.000004239 -0.000200388 2 6 0.000159055 0.000004647 -0.000201179 3 6 0.000077598 -0.000006498 -0.000082483 4 6 -0.000012160 0.000004118 0.000023739 5 6 -0.000012295 -0.000004061 0.000023928 6 6 0.000077080 0.000006608 -0.000081973 7 6 0.000236831 0.000006407 -0.000297652 8 6 0.000238775 -0.000006185 -0.000299738 9 1 0.000006798 -0.000000689 -0.000007736 10 1 -0.000009241 -0.000000954 0.000007494 11 1 -0.000009250 0.000000953 0.000007509 12 1 0.000006725 0.000000695 -0.000007672 13 1 0.000026429 0.000000135 -0.000030270 14 1 0.000026635 -0.000000106 -0.000030465 15 1 0.000020166 -0.000000433 -0.000026317 16 1 0.000019926 0.000000444 -0.000026053 17 16 -0.000425437 0.000012236 0.000730855 18 8 0.000031935 -0.000005733 0.000095504 19 8 -0.000618167 -0.000007344 0.000402898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730855 RMS 0.000173998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007309695 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23752 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879910 -0.743644 -0.936161 2 6 0 0.880338 0.744508 -0.935937 3 6 0 1.935414 1.416465 -0.157755 4 6 0 2.868766 0.728792 0.527486 5 6 0 2.868466 -0.729519 0.527106 6 6 0 1.934782 -1.416445 -0.158431 7 6 0 -0.032278 -1.469936 -1.603889 8 6 0 -0.031253 1.471522 -1.603697 9 1 0 1.923780 2.506610 -0.166631 10 1 0 3.648054 1.228346 1.101527 11 1 0 3.647578 -1.229698 1.100840 12 1 0 1.922677 -2.506584 -0.167855 13 1 0 -0.826938 -1.041003 -2.198486 14 1 0 -0.825969 1.043196 -2.198649 15 1 0 -0.039441 2.551532 -1.612390 16 1 0 -0.041092 -2.549945 -1.612894 17 16 0 -2.058706 0.001598 0.779017 18 8 0 -3.158393 -0.001590 -0.097194 19 8 0 -1.800116 -0.003066 2.159607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875044 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438206 1.346697 7 C 1.343670 2.486521 3.780797 4.218201 3.674735 8 C 2.486520 1.343671 2.441630 3.674738 4.218208 9 H 3.499427 2.187603 1.090244 2.129656 3.441836 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470679 3.962772 3.393780 2.184254 1.089204 12 H 2.187605 3.499431 3.923083 3.441837 2.129659 13 H 2.143645 2.774323 4.223070 4.921517 4.602378 14 H 2.774292 2.143628 3.453956 4.602361 4.921495 15 H 3.487216 2.137503 2.702664 4.044641 4.878388 16 H 2.137507 3.487223 4.664377 4.878383 4.044636 17 S 3.483200 3.482952 4.339629 4.987190 4.987486 18 O 4.190752 4.191837 5.287855 6.103304 6.102676 19 O 4.161103 4.162462 4.619460 4.999790 4.998845 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941458 0.000000 9 H 3.923079 4.658840 2.637938 0.000000 10 H 3.393775 5.305171 4.573256 2.493051 0.000000 11 H 2.134082 4.573250 5.305177 4.305573 2.458044 12 H 1.090247 2.637932 4.658842 5.013195 4.305573 13 H 3.453965 1.081208 2.701790 4.927519 6.005462 14 H 4.223040 2.701762 1.081205 3.719112 5.562582 15 H 4.664375 4.021483 1.080076 2.438539 4.765898 16 H 2.702659 1.080083 4.021490 5.614370 5.937454 17 S 4.340230 3.456886 3.456670 4.798909 5.846026 18 O 5.286397 3.768125 3.770758 5.667836 7.019785 19 O 4.617402 4.409179 4.412000 5.057396 5.684933 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562594 3.719108 0.000000 14 H 6.005439 4.927486 2.084200 0.000000 15 H 5.937460 5.614368 3.724241 1.799278 0.000000 16 H 4.765889 2.438526 1.799271 3.724218 5.101477 17 S 5.846480 4.799890 3.386708 3.386895 4.037130 18 O 7.018887 5.665444 3.306281 3.308760 4.306055 19 O 5.683572 5.054095 4.584470 4.586722 4.884046 16 17 18 19 16 H 0.000000 17 S 4.037619 0.000000 18 O 4.302211 1.406082 0.000000 19 O 4.879808 1.404606 2.634021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701814 0.5871725 0.5677130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847397684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000001 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127332611602E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151597 -0.000004127 -0.000190637 2 6 0.000152079 0.000004538 -0.000191482 3 6 0.000074892 -0.000006308 -0.000079677 4 6 -0.000010439 0.000004005 0.000020000 5 6 -0.000010580 -0.000003941 0.000020207 6 6 0.000074345 0.000006416 -0.000079130 7 6 0.000225704 0.000006167 -0.000281788 8 6 0.000227764 -0.000005969 -0.000283985 9 1 0.000006552 -0.000000670 -0.000007454 10 1 -0.000008723 -0.000000924 0.000006780 11 1 -0.000008731 0.000000925 0.000006795 12 1 0.000006475 0.000000676 -0.000007387 13 1 0.000025248 0.000000095 -0.000028583 14 1 0.000025466 -0.000000069 -0.000028786 15 1 0.000019219 -0.000000417 -0.000024905 16 1 0.000018964 0.000000426 -0.000024626 17 16 -0.000408313 0.000012982 0.000702666 18 8 0.000038466 -0.000006039 0.000089879 19 8 -0.000599984 -0.000007766 0.000382113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702666 RMS 0.000166943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007763098 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.48184 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885310 -0.743626 -0.942893 2 6 0 0.885761 0.744499 -0.942696 3 6 0 1.937991 1.416458 -0.160661 4 6 0 2.868615 0.728793 0.528291 5 6 0 2.868308 -0.729519 0.527917 6 6 0 1.937339 -1.416433 -0.161316 7 6 0 -0.024416 -1.469873 -1.613991 8 6 0 -0.023320 1.471472 -1.613886 9 1 0 1.926560 2.506600 -0.169819 10 1 0 3.645718 1.228338 1.105282 11 1 0 3.645235 -1.229693 1.104600 12 1 0 1.925425 -2.506570 -0.171010 13 1 0 -0.817225 -1.040729 -2.210894 14 1 0 -0.816173 1.042935 -2.211158 15 1 0 -0.031427 2.551462 -1.622888 16 1 0 -0.033184 -2.549863 -1.623264 17 16 0 -2.064004 0.001782 0.788180 18 8 0 -3.157826 -0.001760 -0.095371 19 8 0 -1.815968 -0.003287 2.170757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468960 2.875052 2.438205 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 C 1.343656 2.486464 3.780757 4.218191 3.674745 8 C 2.486463 1.343657 2.441645 3.674749 4.218198 9 H 3.499403 2.187602 1.090241 2.129654 3.441830 10 H 3.962766 3.470688 2.134088 1.089199 2.184244 11 H 3.470688 3.962770 3.393771 2.184247 1.089198 12 H 2.187604 3.499406 3.923061 3.441831 2.129657 13 H 2.143530 2.774081 4.222847 4.921357 4.602292 14 H 2.774048 2.143511 3.453908 4.602274 4.921334 15 H 3.487177 2.137524 2.702767 4.044741 4.878448 16 H 2.137529 3.487184 4.664380 4.878443 4.044736 17 S 3.500100 3.499811 4.349434 4.992676 4.993019 18 O 4.197095 4.198269 5.289892 6.102511 6.101836 19 O 4.188056 4.189524 4.641486 5.017863 5.016848 6 7 8 9 10 6 C 0.000000 7 C 2.441640 0.000000 8 C 3.780759 2.941345 0.000000 9 H 3.923057 4.658786 2.637964 0.000000 10 H 3.393765 5.305156 4.573273 2.493058 0.000000 11 H 2.134086 4.573267 5.305163 4.305563 2.458031 12 H 1.090245 2.637957 4.658788 5.013171 4.305563 13 H 3.453918 1.081204 2.701455 4.927260 6.005293 14 H 4.222816 2.701424 1.081200 3.719136 5.562519 15 H 4.664378 4.021351 1.080058 2.438675 4.766021 16 H 2.702761 1.080065 4.021358 5.614350 5.937515 17 S 4.350130 3.477947 3.477686 4.807960 5.848583 18 O 5.288323 3.778865 3.781723 5.669956 7.017330 19 O 4.639274 4.436761 4.439821 5.077828 5.699311 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562532 3.719132 0.000000 14 H 6.005269 4.927225 2.083664 0.000000 15 H 5.937522 5.614348 3.723851 1.799317 0.000000 16 H 4.766011 2.438660 1.799309 3.723827 5.101325 17 S 5.849108 4.809097 3.411119 3.411320 4.055303 18 O 7.016366 5.667383 3.321643 3.324346 4.315857 19 O 5.697850 5.074279 4.612227 4.614688 4.909487 16 17 18 19 16 H 0.000000 17 S 4.055882 0.000000 18 O 4.311690 1.406101 0.000000 19 O 4.904891 1.404659 2.633614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628891 0.5852864 0.5648567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3184771212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000001 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128056743270E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.55D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144523 -0.000004002 -0.000180878 2 6 0.000145027 0.000004420 -0.000181774 3 6 0.000072170 -0.000006110 -0.000076835 4 6 -0.000008695 0.000003892 0.000016376 5 6 -0.000008841 -0.000003817 0.000016601 6 6 0.000071593 0.000006215 -0.000076249 7 6 0.000214449 0.000005915 -0.000265970 8 6 0.000216634 -0.000005743 -0.000268288 9 1 0.000006307 -0.000000649 -0.000007173 10 1 -0.000008196 -0.000000894 0.000006081 11 1 -0.000008206 0.000000896 0.000006099 12 1 0.000006226 0.000000655 -0.000007099 13 1 0.000024038 0.000000059 -0.000026905 14 1 0.000024271 -0.000000034 -0.000027119 15 1 0.000018265 -0.000000402 -0.000023506 16 1 0.000017995 0.000000407 -0.000023212 17 16 -0.000391149 0.000013755 0.000674366 18 8 0.000045069 -0.000006356 0.000084318 19 8 -0.000581479 -0.000008208 0.000361166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674366 RMS 0.000159869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008282258 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72615 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890696 -0.743608 -0.949574 2 6 0 0.891173 0.744490 -0.949407 3 6 0 1.940591 1.416451 -0.163595 4 6 0 2.868517 0.728793 0.528995 5 6 0 2.868202 -0.729518 0.528629 6 6 0 1.939917 -1.416421 -0.164227 7 6 0 -0.016607 -1.469812 -1.623967 8 6 0 -0.015431 1.471422 -1.623957 9 1 0 1.929362 2.506591 -0.173030 10 1 0 3.643463 1.228331 1.108876 11 1 0 3.642973 -1.229687 1.108200 12 1 0 1.928191 -2.506555 -0.174184 13 1 0 -0.807581 -1.040465 -2.223146 14 1 0 -0.806437 1.042683 -2.223522 15 1 0 -0.023460 2.551393 -1.633254 16 1 0 -0.025335 -2.549783 -1.633487 17 16 0 -2.069298 0.001987 0.797365 18 8 0 -3.157070 -0.001948 -0.093653 19 8 0 -1.832037 -0.003532 2.181886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473197 0.000000 4 C 2.875049 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438200 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438195 1.346699 7 C 1.343642 2.486408 3.780717 4.218180 3.674755 8 C 2.486407 1.343644 2.441660 3.674759 4.218188 9 H 3.499377 2.187601 1.090239 2.129651 3.441823 10 H 3.962763 3.470697 2.134091 1.089194 2.184237 11 H 3.470697 3.962768 3.393761 2.184241 1.089193 12 H 2.187603 3.499382 3.923040 3.441824 2.129655 13 H 2.143421 2.773849 4.222633 4.921204 4.602210 14 H 2.773813 2.143401 3.453862 4.602191 4.921179 15 H 3.487138 2.137545 2.702866 4.044839 4.878507 16 H 2.137549 3.487146 4.664382 4.878501 4.044832 17 S 3.516997 3.516662 4.359284 4.998228 4.998622 18 O 4.203221 4.204492 5.291776 6.101588 6.100861 19 O 4.215095 4.216682 4.663727 5.036224 5.035133 6 7 8 9 10 6 C 0.000000 7 C 2.441654 0.000000 8 C 3.780719 2.941234 0.000000 9 H 3.923036 4.658733 2.637989 0.000000 10 H 3.393755 5.305141 4.573290 2.493065 0.000000 11 H 2.134090 4.573283 5.305148 4.305553 2.458019 12 H 1.090243 2.637981 4.658735 5.013146 4.305552 13 H 3.453873 1.081201 2.701130 4.927011 6.005131 14 H 4.222599 2.701097 1.081197 3.719159 5.562459 15 H 4.664379 4.021221 1.080041 2.438806 4.766140 16 H 2.702860 1.080048 4.021229 5.614329 5.937574 17 S 4.360086 3.498940 3.498630 4.817052 5.851205 18 O 5.290084 3.789326 3.792433 5.671936 7.014764 19 O 4.661345 4.464334 4.467660 5.098476 5.714012 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562473 3.719155 0.000000 14 H 6.005105 4.926973 2.083147 0.000000 15 H 5.937581 5.614327 3.723474 1.799355 0.000000 16 H 4.766129 2.438790 1.799346 3.723448 5.101176 17 S 5.851810 4.818362 3.435422 3.435640 4.073430 18 O 7.013728 5.669164 3.336668 3.339621 4.325440 19 O 5.712441 5.094654 4.639940 4.642632 4.934965 16 17 18 19 16 H 0.000000 17 S 4.074108 0.000000 18 O 4.320915 1.406122 0.000000 19 O 4.929973 1.404713 2.633210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557863 0.5833801 0.5620167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0549492913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128747982985E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.57D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-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 0.000137379 -0.000003866 -0.000171103 2 6 0.000137909 0.000004293 -0.000172059 3 6 0.000069437 -0.000005898 -0.000073961 4 6 -0.000006912 0.000003770 0.000012860 5 6 -0.000007065 -0.000003686 0.000013107 6 6 0.000068825 0.000006002 -0.000073336 7 6 0.000203087 0.000005650 -0.000250220 8 6 0.000205407 -0.000005502 -0.000252665 9 1 0.000006062 -0.000000628 -0.000006889 10 1 -0.000007658 -0.000000861 0.000005400 11 1 -0.000007669 0.000000865 0.000005421 12 1 0.000005975 0.000000633 -0.000006811 13 1 0.000022803 0.000000025 -0.000025236 14 1 0.000023051 -0.000000004 -0.000025464 15 1 0.000017307 -0.000000385 -0.000022120 16 1 0.000017021 0.000000389 -0.000021810 17 16 -0.000374006 0.000014562 0.000645975 18 8 0.000051721 -0.000006687 0.000078851 19 8 -0.000562673 -0.000008674 0.000340062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645975 RMS 0.000152785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008878377 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97047 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896063 -0.743590 -0.956199 2 6 0 0.896569 0.744481 -0.956067 3 6 0 1.943215 1.416444 -0.166559 4 6 0 2.868480 0.728794 0.529592 5 6 0 2.868157 -0.729517 0.529235 6 6 0 1.942517 -1.416408 -0.167164 7 6 0 -0.008857 -1.469751 -1.633806 8 6 0 -0.007594 1.471374 -1.633903 9 1 0 1.932188 2.506581 -0.176266 10 1 0 3.641302 1.228324 1.112298 11 1 0 3.640802 -1.229682 1.111629 12 1 0 1.930977 -2.506541 -0.177379 13 1 0 -0.798019 -1.040208 -2.235225 14 1 0 -0.796773 1.042439 -2.235725 15 1 0 -0.015547 2.551326 -1.643481 16 1 0 -0.017554 -2.549704 -1.643556 17 16 0 -2.074585 0.002216 0.806575 18 8 0 -3.156108 -0.002156 -0.092051 19 8 0 -1.848337 -0.003804 2.192992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875050 2.468979 1.346701 0.000000 5 C 2.468981 2.875056 2.438195 1.458311 0.000000 6 C 1.473203 2.527018 2.832853 2.438190 1.346700 7 C 1.343630 2.486353 3.780678 4.218170 3.674765 8 C 2.486351 1.343632 2.441674 3.674770 4.218179 9 H 3.499352 2.187600 1.090236 2.129649 3.441817 10 H 3.962759 3.470705 2.134095 1.089188 2.184230 11 H 3.470705 3.962765 3.393752 2.184234 1.089188 12 H 2.187602 3.499357 3.923019 3.441817 2.129653 13 H 2.143317 2.773625 4.222427 4.921057 4.602132 14 H 2.773586 2.143295 3.453819 4.602111 4.921031 15 H 3.487099 2.137565 2.702962 4.044933 4.878563 16 H 2.137570 3.487108 4.664383 4.878556 4.044926 17 S 3.533886 3.533500 4.369182 5.003851 5.004303 18 O 4.209105 4.210485 5.293493 6.100523 6.099739 19 O 4.242219 4.243938 4.686198 5.054894 5.053717 6 7 8 9 10 6 C 0.000000 7 C 2.441668 0.000000 8 C 3.780680 2.941126 0.000000 9 H 3.923014 4.658680 2.638014 0.000000 10 H 3.393745 5.305126 4.573307 2.493072 0.000000 11 H 2.134093 4.573299 5.305134 4.305543 2.458007 12 H 1.090241 2.638005 4.658683 5.013122 4.305542 13 H 3.453830 1.081198 2.700816 4.926770 6.004975 14 H 4.222391 2.700781 1.081193 3.719182 5.562402 15 H 4.664380 4.021095 1.080024 2.438933 4.766256 16 H 2.702956 1.080032 4.021102 5.614308 5.937630 17 S 4.370100 3.519855 3.519491 4.826184 5.853902 18 O 5.291666 3.799477 3.802859 5.673765 7.012084 19 O 4.683627 4.491889 4.495510 5.119354 5.729063 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562416 3.719177 0.000000 14 H 6.004947 4.926729 2.082648 0.000000 15 H 5.937638 5.614306 3.723110 1.799391 0.000000 16 H 4.766243 2.438916 1.799382 3.723082 5.101031 17 S 5.854595 4.827686 3.459598 3.459835 4.091501 18 O 7.010967 5.670772 3.351317 3.354546 4.334782 19 O 5.727370 5.115228 4.667592 4.670540 4.960477 16 17 18 19 16 H 0.000000 17 S 4.092287 0.000000 18 O 4.329860 1.406144 0.000000 19 O 4.955045 1.404769 2.632811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488763 0.5814535 0.5591936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7942591864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129406327039E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.59D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-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 0.000130184 -0.000003718 -0.000161337 2 6 0.000130744 0.000004163 -0.000162357 3 6 0.000066696 -0.000005673 -0.000071061 4 6 -0.000005084 0.000003639 0.000009454 5 6 -0.000005242 -0.000003543 0.000009723 6 6 0.000066046 0.000005775 -0.000070388 7 6 0.000191645 0.000005371 -0.000234557 8 6 0.000194111 -0.000005251 -0.000237144 9 1 0.000005816 -0.000000606 -0.000006604 10 1 -0.000007109 -0.000000826 0.000004739 11 1 -0.000007121 0.000000832 0.000004760 12 1 0.000005724 0.000000609 -0.000006520 13 1 0.000021546 -0.000000003 -0.000023586 14 1 0.000021812 0.000000027 -0.000023822 15 1 0.000016347 -0.000000370 -0.000020750 16 1 0.000016042 0.000000369 -0.000020420 17 16 -0.000356952 0.000015404 0.000617527 18 8 0.000058399 -0.000007030 0.000073528 19 8 -0.000543603 -0.000009168 0.000318814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617527 RMS 0.000145708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009567549 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21478 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901408 -0.743571 -0.962763 2 6 0 0.901946 0.744473 -0.962669 3 6 0 1.945866 1.416438 -0.169553 4 6 0 2.868511 0.728794 0.530074 5 6 0 2.868179 -0.729516 0.529727 6 6 0 1.945140 -1.416396 -0.170129 7 6 0 -0.001178 -1.469691 -1.643498 8 6 0 0.000184 1.471328 -1.643714 9 1 0 1.935040 2.506572 -0.179528 10 1 0 3.639245 1.228318 1.115536 11 1 0 3.638736 -1.229676 1.114876 12 1 0 1.933784 -2.506526 -0.180595 13 1 0 -0.788556 -1.039961 -2.247114 14 1 0 -0.787195 1.042204 -2.247752 15 1 0 -0.007695 2.551262 -1.653562 16 1 0 -0.009849 -2.549628 -1.653460 17 16 0 -2.079865 0.002470 0.815810 18 8 0 -3.154921 -0.002386 -0.090577 19 8 0 -1.864882 -0.004107 2.204073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875051 2.468989 1.346702 0.000000 5 C 2.468991 2.875058 2.438190 1.458310 0.000000 6 C 1.473207 2.527000 2.832834 2.438184 1.346701 7 C 1.343618 2.486299 3.780639 4.218160 3.674775 8 C 2.486297 1.343620 2.441688 3.674781 4.218170 9 H 3.499326 2.187599 1.090234 2.129647 3.441810 10 H 3.962755 3.470713 2.134099 1.089183 2.184222 11 H 3.470713 3.962761 3.393742 2.184227 1.089182 12 H 2.187601 3.499331 3.922998 3.441811 2.129652 13 H 2.143217 2.773409 4.222229 4.920915 4.602057 14 H 2.773367 2.143194 3.453778 4.602035 4.920888 15 H 3.487061 2.137584 2.703055 4.045024 4.878617 16 H 2.137590 3.487070 4.664383 4.878609 4.045016 17 S 3.550759 3.550317 4.379127 5.009553 5.010068 18 O 4.214720 4.216220 5.295028 6.099309 6.098461 19 O 4.269428 4.271295 4.708911 5.073897 5.072624 6 7 8 9 10 6 C 0.000000 7 C 2.441682 0.000000 8 C 3.780642 2.941019 0.000000 9 H 3.922992 4.658628 2.638037 0.000000 10 H 3.393735 5.305111 4.573323 2.493079 0.000000 11 H 2.134097 4.573314 5.305120 4.305533 2.457994 12 H 1.090239 2.638027 4.658631 5.013098 4.305532 13 H 3.453790 1.081196 2.700513 4.926538 6.004825 14 H 4.222190 2.700475 1.081191 3.719205 5.562348 15 H 4.664381 4.020971 1.080008 2.439056 4.766367 16 H 2.703048 1.080017 4.020980 5.614287 5.937684 17 S 4.380174 3.540677 3.540255 4.835358 5.856685 18 O 5.293050 3.809284 3.812972 5.675429 7.009282 19 O 4.706130 4.519417 4.523366 5.140474 5.744492 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562363 3.719200 0.000000 14 H 6.004795 4.926494 2.082165 0.000000 15 H 5.937693 5.614284 3.722758 1.799427 0.000000 16 H 4.766354 2.439036 1.799417 3.722728 5.100890 17 S 5.857476 4.837072 3.483625 3.483885 4.109505 18 O 7.008076 5.672190 3.365545 3.369080 4.343855 19 O 5.742663 5.136011 4.695160 4.698395 4.986021 16 17 18 19 16 H 0.000000 17 S 4.110409 0.000000 18 O 4.338493 1.406167 0.000000 19 O 4.980099 1.404825 2.632417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421632 0.5795069 0.5563884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5365204061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130031854063E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.62D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122965 -0.000003560 -0.000151603 2 6 0.000123555 0.000004017 -0.000152693 3 6 0.000063958 -0.000005431 -0.000068136 4 6 -0.000003203 0.000003499 0.000006163 5 6 -0.000003372 -0.000003390 0.000006457 6 6 0.000063265 0.000005533 -0.000067415 7 6 0.000180152 0.000005082 -0.000219020 8 6 0.000182780 -0.000004985 -0.000221757 9 1 0.000005572 -0.000000580 -0.000006317 10 1 -0.000006549 -0.000000789 0.000004099 11 1 -0.000006560 0.000000796 0.000004122 12 1 0.000005474 0.000000584 -0.000006227 13 1 0.000020272 -0.000000031 -0.000021952 14 1 0.000020554 0.000000051 -0.000022202 15 1 0.000015387 -0.000000352 -0.000019395 16 1 0.000015062 0.000000350 -0.000019047 17 16 -0.000340067 0.000016280 0.000589084 18 8 0.000065071 -0.000007386 0.000068400 19 8 -0.000524317 -0.000009688 0.000297442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589084 RMS 0.000138658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010368319 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45909 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906724 -0.743552 -0.969259 2 6 0 0.907299 0.744464 -0.969208 3 6 0 1.948546 1.416431 -0.172579 4 6 0 2.868620 0.728795 0.530435 5 6 0 2.868277 -0.729514 0.530099 6 6 0 1.947789 -1.416383 -0.173122 7 6 0 0.006421 -1.469633 -1.653029 8 6 0 0.007893 1.471283 -1.653379 9 1 0 1.937920 2.506563 -0.182819 10 1 0 3.637307 1.228311 1.118577 11 1 0 3.636787 -1.229670 1.117927 12 1 0 1.936614 -2.506511 -0.183832 13 1 0 -0.779207 -1.039722 -2.258790 14 1 0 -0.777718 1.041978 -2.259583 15 1 0 0.000088 2.551199 -1.663488 16 1 0 -0.002232 -2.549553 -1.663187 17 16 0 -2.085137 0.002754 0.825070 18 8 0 -3.153490 -0.002642 -0.089243 19 8 0 -1.881689 -0.004445 2.215124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526978 1.473211 0.000000 4 C 2.875052 2.468999 1.346703 0.000000 5 C 2.469000 2.875060 2.438185 1.458309 0.000000 6 C 1.473212 2.526982 2.832815 2.438178 1.346702 7 C 1.343607 2.486246 3.780602 4.218150 3.674785 8 C 2.486245 1.343610 2.441702 3.674791 4.218161 9 H 3.499300 2.187597 1.090232 2.129646 3.441803 10 H 3.962750 3.470720 2.134102 1.089177 2.184214 11 H 3.470720 3.962757 3.393732 2.184219 1.089176 12 H 2.187599 3.499306 3.922976 3.441804 2.129650 13 H 2.143122 2.773201 4.222037 4.920780 4.601986 14 H 2.773156 2.143097 3.453739 4.601963 4.920751 15 H 3.487023 2.137603 2.703145 4.045112 4.878669 16 H 2.137610 3.487033 4.664384 4.878661 4.045104 17 S 3.567608 3.567106 4.389121 5.015342 5.015928 18 O 4.220038 4.221672 5.296365 6.097935 6.097017 19 O 4.296722 4.298754 4.731883 5.093256 5.091877 6 7 8 9 10 6 C 0.000000 7 C 2.441695 0.000000 8 C 3.780605 2.940916 0.000000 9 H 3.922971 4.658577 2.638059 0.000000 10 H 3.393724 5.305096 4.573338 2.493086 0.000000 11 H 2.134100 4.573329 5.305107 4.305523 2.457981 12 H 1.090237 2.638049 4.658581 5.013074 4.305522 13 H 3.453751 1.081195 2.700221 4.926315 6.004680 14 H 4.221996 2.700180 1.081189 3.719227 5.562295 15 H 4.664380 4.020851 1.079992 2.439173 4.766475 16 H 2.703137 1.080002 4.020860 5.614266 5.937736 17 S 4.390311 3.561392 3.560908 4.844574 5.859566 18 O 5.294219 3.818708 3.822738 5.676912 7.006355 19 O 4.728868 4.546905 4.551221 5.161851 5.760332 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 H 5.562311 3.719221 0.000000 14 H 6.004649 4.926267 2.081700 0.000000 15 H 5.937746 5.614263 3.722419 1.799461 0.000000 16 H 4.766460 2.439153 1.799451 3.722386 5.100753 17 S 5.860465 4.846522 3.507478 3.507765 4.127427 18 O 7.005050 5.673401 3.379304 3.383180 4.352632 19 O 5.758350 5.157011 4.722623 4.726178 5.011589 16 17 18 19 16 H 0.000000 17 S 4.128460 0.000000 18 O 4.346779 1.406192 0.000000 19 O 5.005120 1.404882 2.632031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356520 0.5775401 0.5536017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2818608157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130624741699E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.65D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.51D-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 0.000115750 -0.000003388 -0.000141921 2 6 0.000116373 0.000003863 -0.000143086 3 6 0.000061228 -0.000005172 -0.000065206 4 6 -0.000001269 0.000003345 0.000002996 5 6 -0.000001448 -0.000003224 0.000003317 6 6 0.000060490 0.000005275 -0.000064432 7 6 0.000168647 0.000004781 -0.000203651 8 6 0.000171452 -0.000004706 -0.000206551 9 1 0.000005329 -0.000000554 -0.000006030 10 1 -0.000005975 -0.000000749 0.000003482 11 1 -0.000005987 0.000000758 0.000003509 12 1 0.000005224 0.000000557 -0.000005933 13 1 0.000018984 -0.000000054 -0.000020342 14 1 0.000019285 0.000000072 -0.000020607 15 1 0.000014432 -0.000000333 -0.000018063 16 1 0.000014085 0.000000329 -0.000017693 17 16 -0.000323442 0.000017193 0.000560717 18 8 0.000071707 -0.000007754 0.000063526 19 8 -0.000504864 -0.000010237 0.000275970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560717 RMS 0.000131660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011304509 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70341 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912008 -0.743533 -0.975679 2 6 0 0.912623 0.744456 -0.975676 3 6 0 1.951258 1.416426 -0.175640 4 6 0 2.868817 0.728796 0.530664 5 6 0 2.868462 -0.729512 0.530341 6 6 0 1.950467 -1.416370 -0.176143 7 6 0 0.013927 -1.469576 -1.662386 8 6 0 0.015523 1.471240 -1.662886 9 1 0 1.940833 2.506554 -0.186140 10 1 0 3.635506 1.228305 1.121405 11 1 0 3.634973 -1.229664 1.120766 12 1 0 1.939470 -2.506495 -0.187092 13 1 0 -0.769992 -1.039491 -2.270233 14 1 0 -0.768358 1.041760 -2.271199 15 1 0 0.007792 2.551140 -1.673246 16 1 0 0.005286 -2.549480 -1.672722 17 16 0 -2.090401 0.003071 0.834354 18 8 0 -3.151795 -0.002926 -0.088062 19 8 0 -1.898774 -0.004824 2.226141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875052 2.469008 1.346705 0.000000 5 C 2.469009 2.875061 2.438179 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438172 1.346703 7 C 1.343597 2.486195 3.780565 4.218140 3.674794 8 C 2.486193 1.343599 2.441715 3.674801 4.218152 9 H 3.499274 2.187595 1.090229 2.129645 3.441797 10 H 3.962745 3.470727 2.134105 1.089172 2.184206 11 H 3.470727 3.962753 3.393723 2.184212 1.089171 12 H 2.187598 3.499281 3.922955 3.441798 2.129650 13 H 2.143032 2.773002 4.221854 4.920650 4.601918 14 H 2.772953 2.143004 3.453701 4.601893 4.920619 15 H 3.486986 2.137622 2.703232 4.045197 4.878719 16 H 2.137629 3.486997 4.664383 4.878710 4.045188 17 S 3.584424 3.583855 4.399166 5.021229 5.021894 18 O 4.225027 4.226811 5.297488 6.096393 6.095395 19 O 4.324100 4.326316 4.755128 5.112999 5.111501 6 7 8 9 10 6 C 0.000000 7 C 2.441707 0.000000 8 C 3.780569 2.940817 0.000000 9 H 3.922949 4.658528 2.638081 0.000000 10 H 3.393714 5.305081 4.573353 2.493093 0.000000 11 H 2.134103 4.573343 5.305093 4.305513 2.457969 12 H 1.090235 2.638069 4.658532 5.013050 4.305512 13 H 3.453715 1.081194 2.699940 4.926099 6.004541 14 H 4.221809 2.699895 1.081188 3.719248 5.562245 15 H 4.664380 4.020735 1.079977 2.439287 4.766579 16 H 2.703223 1.079988 4.020746 5.614245 5.937785 17 S 4.400515 3.581982 3.581430 4.853831 5.862559 18 O 5.295154 3.827709 3.832119 5.678201 7.003298 19 O 4.751851 4.574337 4.579064 5.183502 5.776616 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 5.562262 3.719242 0.000000 14 H 6.004508 4.926048 2.081252 0.000000 15 H 5.937796 5.614241 3.722092 1.799495 0.000000 16 H 4.766562 2.439264 1.799484 3.722057 5.100621 17 S 5.863580 4.856041 3.531129 3.531449 4.145253 18 O 7.001883 5.674385 3.392539 3.396797 4.361083 19 O 5.774465 5.178240 4.749954 4.753866 5.037177 16 17 18 19 16 H 0.000000 17 S 4.146427 0.000000 18 O 4.354681 1.406216 0.000000 19 O 5.030095 1.404939 2.631653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293485 0.5755531 0.5508345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0304228253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131185279852E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.67D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108576 -0.000003197 -0.000132330 2 6 0.000109230 0.000003694 -0.000133574 3 6 0.000058521 -0.000004893 -0.000062273 4 6 0.000000716 0.000003172 -0.000000042 5 6 0.000000527 -0.000003035 0.000000308 6 6 0.000057727 0.000004996 -0.000061440 7 6 0.000157173 0.000004459 -0.000188492 8 6 0.000160168 -0.000004410 -0.000191569 9 1 0.000005089 -0.000000527 -0.000005744 10 1 -0.000005390 -0.000000706 0.000002889 11 1 -0.000005405 0.000000716 0.000002920 12 1 0.000004977 0.000000530 -0.000005640 13 1 0.000017688 -0.000000071 -0.000018765 14 1 0.000018011 0.000000087 -0.000019046 15 1 0.000013480 -0.000000314 -0.000016749 16 1 0.000013110 0.000000307 -0.000016356 17 16 -0.000307162 0.000018152 0.000532513 18 8 0.000078277 -0.000008139 0.000058975 19 8 -0.000485311 -0.000010823 0.000254415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532513 RMS 0.000124741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012405570 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94772 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917252 -0.743514 -0.982015 2 6 0 0.917914 0.744449 -0.982067 3 6 0 1.954007 1.416420 -0.178735 4 6 0 2.869114 0.728797 0.530751 5 6 0 2.868745 -0.729509 0.530444 6 6 0 1.953176 -1.416357 -0.179195 7 6 0 0.021327 -1.469521 -1.671549 8 6 0 0.023064 1.471200 -1.672218 9 1 0 1.943780 2.506546 -0.189491 10 1 0 3.633859 1.228298 1.124001 11 1 0 3.633313 -1.229657 1.123376 12 1 0 1.942353 -2.506480 -0.190374 13 1 0 -0.760932 -1.039268 -2.281414 14 1 0 -0.759133 1.041551 -2.282577 15 1 0 0.015406 2.551082 -1.682823 16 1 0 0.012690 -2.549410 -1.682047 17 16 0 -2.095655 0.003428 0.843662 18 8 0 -3.149812 -0.003243 -0.087049 19 8 0 -1.916155 -0.005250 2.237118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526941 1.473219 0.000000 4 C 2.875052 2.469017 1.346706 0.000000 5 C 2.469018 2.875062 2.438174 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438166 1.346705 7 C 1.343587 2.486145 3.780529 4.218130 3.674803 8 C 2.486143 1.343590 2.441728 3.674811 4.218144 9 H 3.499248 2.187593 1.090227 2.129643 3.441790 10 H 3.962739 3.470733 2.134108 1.089166 2.184198 11 H 3.470733 3.962748 3.393713 2.184204 1.089165 12 H 2.187596 3.499255 3.922934 3.441791 2.129649 13 H 2.142945 2.772810 4.221677 4.920525 4.601853 14 H 2.772758 2.142915 3.453666 4.601827 4.920492 15 H 3.486950 2.137640 2.703315 4.045279 4.878768 16 H 2.137648 3.486962 4.664382 4.878758 4.045269 17 S 3.601198 3.600555 4.409263 5.027226 5.027979 18 O 4.229654 4.231606 5.298378 6.094672 6.093586 19 O 4.351556 4.353980 4.778665 5.133158 5.131526 6 7 8 9 10 6 C 0.000000 7 C 2.441719 0.000000 8 C 3.780534 2.940721 0.000000 9 H 3.922928 4.658479 2.638100 0.000000 10 H 3.393703 5.305066 4.573367 2.493100 0.000000 11 H 2.134105 4.573356 5.305080 4.305503 2.457956 12 H 1.090234 2.638087 4.658483 5.013026 4.305502 13 H 3.453680 1.081195 2.699670 4.925892 6.004407 14 H 4.221629 2.699621 1.081188 3.719268 5.562197 15 H 4.664379 4.020624 1.079962 2.439395 4.766679 16 H 2.703305 1.079974 4.020635 5.614225 5.937832 17 S 4.410789 3.602426 3.601802 4.863131 5.865682 18 O 5.295835 3.836239 3.841078 5.679279 7.000109 19 O 4.775093 4.601695 4.606884 5.205444 5.793386 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562215 3.719262 0.000000 14 H 6.004372 4.925836 2.080820 0.000000 15 H 5.937844 5.614220 3.721778 1.799528 0.000000 16 H 4.766660 2.439371 1.799517 3.721740 5.100493 17 S 5.866839 4.865632 3.554547 3.554906 4.162962 18 O 6.998571 5.675122 3.405192 3.409880 4.369173 19 O 5.791043 5.199707 4.777119 4.781436 5.062776 16 17 18 19 16 H 0.000000 17 S 4.164290 0.000000 18 O 4.362156 1.406241 0.000000 19 O 5.055002 1.404996 2.631286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232599 0.5735458 0.5480878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7823701045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000001 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131713877947E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.71D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.50D-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 0.000101444 -0.000002988 -0.000122857 2 6 0.000102142 0.000003514 -0.000124198 3 6 0.000055867 -0.000004593 -0.000059345 4 6 0.000002738 0.000003001 -0.000002941 5 6 0.000002538 -0.000002849 -0.000002560 6 6 0.000055016 0.000004699 -0.000058449 7 6 0.000145776 0.000004136 -0.000173594 8 6 0.000148978 -0.000004112 -0.000176864 9 1 0.000004853 -0.000000495 -0.000005458 10 1 -0.000004795 -0.000000660 0.000002325 11 1 -0.000004809 0.000000673 0.000002357 12 1 0.000004732 0.000000497 -0.000005346 13 1 0.000016388 -0.000000088 -0.000017216 14 1 0.000016733 0.000000104 -0.000017513 15 1 0.000012543 -0.000000294 -0.000015467 16 1 0.000012147 0.000000285 -0.000015049 17 16 -0.000291311 0.000019160 0.000504516 18 8 0.000084734 -0.000008542 0.000054812 19 8 -0.000465714 -0.000011447 0.000232849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504516 RMS 0.000117927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013697128 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19203 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922451 -0.743494 -0.988255 2 6 0 0.923165 0.744441 -0.988369 3 6 0 1.956797 1.416415 -0.181868 4 6 0 2.869525 0.728799 0.530685 5 6 0 2.869140 -0.729506 0.530395 6 6 0 1.955921 -1.416343 -0.182277 7 6 0 0.028604 -1.469468 -1.680499 8 6 0 0.030501 1.471162 -1.681361 9 1 0 1.946767 2.506537 -0.192875 10 1 0 3.632389 1.228293 1.126347 11 1 0 3.631826 -1.229650 1.125738 12 1 0 1.945267 -2.506464 -0.193679 13 1 0 -0.752050 -1.039054 -2.292306 14 1 0 -0.750066 1.041350 -2.293690 15 1 0 0.022920 2.551028 -1.692205 16 1 0 0.019965 -2.549342 -1.691143 17 16 0 -2.100899 0.003828 0.852992 18 8 0 -3.147518 -0.003597 -0.086219 19 8 0 -1.933851 -0.005730 2.248046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875052 2.469025 1.346707 0.000000 5 C 2.469027 2.875063 2.438169 1.458305 0.000000 6 C 1.473224 2.526927 2.832758 2.438160 1.346706 7 C 1.343578 2.486097 3.780495 4.218121 3.674812 8 C 2.486095 1.343581 2.441739 3.674821 4.218137 9 H 3.499222 2.187591 1.090224 2.129642 3.441783 10 H 3.962733 3.470739 2.134111 1.089160 2.184189 11 H 3.470739 3.962743 3.393702 2.184196 1.089159 12 H 2.187594 3.499230 3.922913 3.441784 2.129649 13 H 2.142862 2.772626 4.221508 4.920406 4.601792 14 H 2.772569 2.142830 3.453631 4.601763 4.920370 15 H 3.486915 2.137658 2.703395 4.045358 4.878815 16 H 2.137667 3.486929 4.664382 4.878803 4.045347 17 S 3.617917 3.617193 4.419415 5.033346 5.034197 18 O 4.233883 4.236025 5.299020 6.092765 6.091579 19 O 4.379087 4.381744 4.802511 5.153763 5.151980 6 7 8 9 10 6 C 0.000000 7 C 2.441729 0.000000 8 C 3.780500 2.940630 0.000000 9 H 3.922906 4.658432 2.638118 0.000000 10 H 3.393692 5.305051 4.573381 2.493107 0.000000 11 H 2.134108 4.573367 5.305067 4.305492 2.457943 12 H 1.090232 2.638104 4.658437 5.013001 4.305491 13 H 3.453647 1.081196 2.699412 4.925692 6.004279 14 H 4.221456 2.699359 1.081189 3.719288 5.562150 15 H 4.664377 4.020517 1.079948 2.439499 4.766774 16 H 2.703385 1.079961 4.020529 5.614204 5.937877 17 S 4.421138 3.622701 3.621999 4.872472 5.868954 18 O 5.296242 3.844251 3.849571 5.680131 6.996786 19 O 4.798607 4.628956 4.634666 5.227693 5.810684 11 12 13 14 15 11 H 0.000000 12 H 2.493110 0.000000 13 H 5.562169 3.719281 0.000000 14 H 6.004241 4.925632 2.080406 0.000000 15 H 5.937890 5.614199 3.721477 1.799560 0.000000 16 H 4.766754 2.439472 1.799548 3.721435 5.100371 17 S 5.870264 4.875299 3.577695 3.578102 4.180534 18 O 6.995110 5.675592 3.417201 3.422371 4.376869 19 O 5.808125 5.221422 4.804083 4.808856 5.088373 16 17 18 19 16 H 0.000000 17 S 4.182029 0.000000 18 O 4.369159 1.406267 0.000000 19 O 5.079820 1.405052 2.630929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173945 0.5715180 0.5453627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5378854355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000001 -0.000458 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132211068236E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.12D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.74D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-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 0.000094418 -0.000002760 -0.000113539 2 6 0.000095160 0.000003317 -0.000114976 3 6 0.000053256 -0.000004274 -0.000056443 4 6 0.000004806 0.000002811 -0.000005694 5 6 0.000004593 -0.000002642 -0.000005278 6 6 0.000052341 0.000004382 -0.000055478 7 6 0.000134494 0.000003798 -0.000158999 8 6 0.000137924 -0.000003796 -0.000162481 9 1 0.000004623 -0.000000462 -0.000005176 10 1 -0.000004190 -0.000000611 0.000001790 11 1 -0.000004206 0.000000625 0.000001825 12 1 0.000004493 0.000000464 -0.000005055 13 1 0.000015089 -0.000000099 -0.000015709 14 1 0.000015459 0.000000113 -0.000016025 15 1 0.000011618 -0.000000273 -0.000014213 16 1 0.000011193 0.000000261 -0.000013767 17 16 -0.000275982 0.000020225 0.000476827 18 8 0.000091055 -0.000008966 0.000051109 19 8 -0.000446142 -0.000012114 0.000211282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476827 RMS 0.000111247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015221214 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43634 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927596 -0.743474 -0.994389 2 6 0 0.928371 0.744435 -0.994574 3 6 0 1.959632 1.416410 -0.185040 4 6 0 2.870065 0.728801 0.530453 5 6 0 2.869663 -0.729503 0.530183 6 6 0 1.958706 -1.416329 -0.185391 7 6 0 0.035742 -1.469416 -1.689214 8 6 0 0.037821 1.471127 -1.690294 9 1 0 1.949798 2.506530 -0.196294 10 1 0 3.631120 1.228287 1.128420 11 1 0 3.630538 -1.229642 1.127830 12 1 0 1.948214 -2.506447 -0.197006 13 1 0 -0.743374 -1.038848 -2.302874 14 1 0 -0.741177 1.041159 -2.304510 15 1 0 0.030319 2.550977 -1.701374 16 1 0 0.027092 -2.549276 -1.699986 17 16 0 -2.106132 0.004280 0.862342 18 8 0 -3.144890 -0.003995 -0.085587 19 8 0 -1.951881 -0.006273 2.258917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526904 1.473227 0.000000 4 C 2.875051 2.469034 1.346709 0.000000 5 C 2.469036 2.875064 2.438163 1.458303 0.000000 6 C 1.473227 2.526909 2.832739 2.438153 1.346707 7 C 1.343569 2.486050 3.780461 4.218111 3.674820 8 C 2.486049 1.343572 2.441750 3.674830 4.218130 9 H 3.499196 2.187588 1.090222 2.129642 3.441776 10 H 3.962726 3.470745 2.134113 1.089154 2.184181 11 H 3.470745 3.962738 3.393692 2.184188 1.089152 12 H 2.187592 3.499204 3.922892 3.441778 2.129648 13 H 2.142784 2.772450 4.221346 4.920291 4.601733 14 H 2.772388 2.142748 3.453599 4.601702 4.920254 15 H 3.486882 2.137676 2.703472 4.045434 4.878859 16 H 2.137685 3.486896 4.664380 4.878847 4.045422 17 S 3.634569 3.633755 4.429623 5.039605 5.040566 18 O 4.237676 4.240031 5.299395 6.090663 6.089366 19 O 4.406683 4.409606 4.826685 5.174851 5.172898 6 7 8 9 10 6 C 0.000000 7 C 2.441739 0.000000 8 C 3.780467 2.940544 0.000000 9 H 3.922884 4.658386 2.638134 0.000000 10 H 3.393680 5.305036 4.573393 2.493114 0.000000 11 H 2.134110 4.573378 5.305054 4.305482 2.457929 12 H 1.090230 2.638119 4.658391 5.012977 4.305481 13 H 3.453616 1.081198 2.699165 4.925501 6.004155 14 H 4.221289 2.699107 1.081190 3.719306 5.562105 15 H 4.664376 4.020415 1.079934 2.439598 4.766866 16 H 2.703461 1.079949 4.020429 5.614184 5.937919 17 S 4.431566 3.642779 3.641994 4.881857 5.872398 18 O 5.296351 3.851688 3.857553 5.680743 6.993329 19 O 4.822405 4.656090 4.662392 5.250270 5.828556 11 12 13 14 15 11 H 0.000000 12 H 2.493117 0.000000 13 H 5.562126 3.719298 0.000000 14 H 6.004115 4.925435 2.080009 0.000000 15 H 5.937934 5.614178 3.721189 1.799592 0.000000 16 H 4.766844 2.439569 1.799579 3.721144 5.100255 17 S 5.873878 4.885048 3.600530 3.600996 4.197943 18 O 6.991497 5.675773 3.428493 3.434210 4.384131 19 O 5.825753 5.243393 4.830802 4.836092 5.113957 16 17 18 19 16 H 0.000000 17 S 4.199621 0.000000 18 O 4.375638 1.406292 0.000000 19 O 5.104519 1.405108 2.630585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117622 0.5694694 0.5426603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2971796322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132677506667E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.15D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.77D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.75D-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 0.000087528 -0.000002523 -0.000104403 2 6 0.000088311 0.000003100 -0.000105953 3 6 0.000050713 -0.000003928 -0.000053579 4 6 0.000006913 0.000002606 -0.000008290 5 6 0.000006681 -0.000002415 -0.000007841 6 6 0.000049720 0.000004044 -0.000052541 7 6 0.000123364 0.000003452 -0.000144751 8 6 0.000127048 -0.000003468 -0.000148462 9 1 0.000004398 -0.000000425 -0.000004895 10 1 -0.000003580 -0.000000559 0.000001287 11 1 -0.000003594 0.000000575 0.000001328 12 1 0.000004258 0.000000431 -0.000004767 13 1 0.000013796 -0.000000108 -0.000014244 14 1 0.000014190 0.000000116 -0.000014582 15 1 0.000010712 -0.000000248 -0.000012994 16 1 0.000010255 0.000000239 -0.000012519 17 16 -0.000261266 0.000021353 0.000449539 18 8 0.000097209 -0.000009412 0.000047924 19 8 -0.000426656 -0.000012829 0.000189744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449539 RMS 0.000104732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017025438 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68065 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932680 -0.743453 -1.000402 2 6 0 0.933524 0.744430 -1.000669 3 6 0 1.962520 1.416406 -0.188252 4 6 0 2.870752 0.728803 0.530041 5 6 0 2.870330 -0.729498 0.529794 6 6 0 1.961534 -1.416314 -0.188537 7 6 0 0.042720 -1.469366 -1.697665 8 6 0 0.045007 1.471095 -1.698996 9 1 0 1.952879 2.506522 -0.199749 10 1 0 3.630080 1.228282 1.130195 11 1 0 3.629476 -1.229634 1.129626 12 1 0 1.951200 -2.506430 -0.200355 13 1 0 -0.734934 -1.038649 -2.313079 14 1 0 -0.732495 1.040976 -2.315003 15 1 0 0.037588 2.550930 -1.710309 16 1 0 0.034049 -2.549212 -1.708548 17 16 0 -2.111355 0.004792 0.871706 18 8 0 -3.141902 -0.004442 -0.085171 19 8 0 -1.970267 -0.006889 2.269719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526885 1.473230 0.000000 4 C 2.875051 2.469042 1.346710 0.000000 5 C 2.469044 2.875064 2.438158 1.458301 0.000000 6 C 1.473231 2.526891 2.832720 2.438146 1.346708 7 C 1.343561 2.486006 3.780429 4.218102 3.674827 8 C 2.486005 1.343564 2.441760 3.674838 4.218123 9 H 3.499170 2.187585 1.090219 2.129641 3.441769 10 H 3.962719 3.470750 2.134115 1.089148 2.184171 11 H 3.470750 3.962732 3.393682 2.184180 1.089146 12 H 2.187589 3.499179 3.922871 3.441771 2.129648 13 H 2.142709 2.772281 4.221190 4.920182 4.601677 14 H 2.772214 2.142670 3.453567 4.601643 4.920142 15 H 3.486849 2.137693 2.703547 4.045507 4.878903 16 H 2.137704 3.486865 4.664379 4.878888 4.045494 17 S 3.651138 3.650224 4.439890 5.046020 5.047105 18 O 4.240991 4.243588 5.299487 6.088361 6.086938 19 O 4.434334 4.437557 4.851207 5.196459 5.194312 6 7 8 9 10 6 C 0.000000 7 C 2.441748 0.000000 8 C 3.780436 2.940462 0.000000 9 H 3.922862 4.658342 2.638148 0.000000 10 H 3.393668 5.305021 4.573404 2.493121 0.000000 11 H 2.134112 4.573387 5.305041 4.305471 2.457916 12 H 1.090229 2.638131 4.658347 5.012952 4.305470 13 H 3.453586 1.081202 2.698930 4.925317 6.004037 14 H 4.221129 2.698867 1.081192 3.719322 5.562062 15 H 4.664374 4.020319 1.079920 2.439693 4.766954 16 H 2.703534 1.079936 4.020334 5.614164 5.937960 17 S 4.442081 3.662628 3.661754 4.891285 5.876037 18 O 5.296143 3.858491 3.864975 5.681097 6.989739 19 O 4.846500 4.683064 4.690038 5.273195 5.847054 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 H 5.562084 3.719314 0.000000 14 H 6.003993 4.925246 2.079628 0.000000 15 H 5.937976 5.614157 3.720914 1.799623 0.000000 16 H 4.766930 2.439661 1.799609 3.720864 5.100144 17 S 5.877710 4.894885 3.623004 3.623540 4.215160 18 O 6.987731 5.675640 3.438990 3.445329 4.390918 19 O 5.843975 5.265631 4.857222 4.863103 5.139508 16 17 18 19 16 H 0.000000 17 S 4.217038 0.000000 18 O 4.381538 1.406316 0.000000 19 O 5.129064 1.405163 2.630255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063748 0.5673998 0.5399822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0604947577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000001 -0.000446 Rot= 1.000000 0.000002 0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133113970943E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.81D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080784 -0.000002251 -0.000095478 2 6 0.000081625 0.000002879 -0.000097145 3 6 0.000048244 -0.000003565 -0.000050768 4 6 0.000009045 0.000002387 -0.000010731 5 6 0.000008800 -0.000002176 -0.000010237 6 6 0.000047176 0.000003684 -0.000049645 7 6 0.000112442 0.000003093 -0.000130893 8 6 0.000116395 -0.000003134 -0.000134864 9 1 0.000004183 -0.000000390 -0.000004624 10 1 -0.000002960 -0.000000502 0.000000819 11 1 -0.000002979 0.000000522 0.000000862 12 1 0.000004032 0.000000392 -0.000004484 13 1 0.000012510 -0.000000107 -0.000012830 14 1 0.000012938 0.000000118 -0.000013189 15 1 0.000009825 -0.000000228 -0.000011812 16 1 0.000009335 0.000000212 -0.000011302 17 16 -0.000247240 0.000022558 0.000422719 18 8 0.000103166 -0.000009884 0.000045336 19 8 -0.000407322 -0.000013605 0.000168263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422719 RMS 0.000098412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019167937 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92495 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937694 -0.743431 -1.006280 2 6 0 0.938617 0.744425 -1.006640 3 6 0 1.965468 1.416403 -0.191508 4 6 0 2.871607 0.728806 0.529431 5 6 0 2.871161 -0.729493 0.529211 6 6 0 1.964413 -1.416298 -0.191715 7 6 0 0.049514 -1.469317 -1.705822 8 6 0 0.052041 1.471067 -1.707440 9 1 0 1.956019 2.506515 -0.203244 10 1 0 3.629299 1.228277 1.131643 11 1 0 3.628671 -1.229625 1.131101 12 1 0 1.954228 -2.506412 -0.203726 13 1 0 -0.726766 -1.038458 -2.322876 14 1 0 -0.724048 1.040803 -2.325131 15 1 0 0.044711 2.550886 -1.718986 16 1 0 0.040812 -2.549151 -1.716797 17 16 0 -2.116566 0.005373 0.881078 18 8 0 -3.138527 -0.004948 -0.084988 19 8 0 -1.989029 -0.007593 2.280435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526867 1.473234 0.000000 4 C 2.875050 2.469051 1.346712 0.000000 5 C 2.469053 2.875065 2.438152 1.458299 0.000000 6 C 1.473234 2.526873 2.832701 2.438139 1.346710 7 C 1.343553 2.485963 3.780398 4.218093 3.674834 8 C 2.485962 1.343557 2.441770 3.674846 4.218117 9 H 3.499143 2.187582 1.090217 2.129640 3.441762 10 H 3.962712 3.470755 2.134117 1.089141 2.184162 11 H 3.470754 3.962726 3.393671 2.184171 1.089139 12 H 2.187586 3.499154 3.922850 3.441764 2.129649 13 H 2.142637 2.772120 4.221042 4.920078 4.601624 14 H 2.772047 2.142594 3.453537 4.601587 4.920035 15 H 3.486817 2.137710 2.703618 4.045578 4.878944 16 H 2.137722 3.486835 4.664378 4.878928 4.045563 17 S 3.667606 3.666581 4.450218 5.052611 5.053836 18 O 4.243785 4.246657 5.299277 6.085854 6.084287 19 O 4.462024 4.465591 4.876095 5.218628 5.216260 6 7 8 9 10 6 C 0.000000 7 C 2.441756 0.000000 8 C 3.780405 2.940386 0.000000 9 H 3.922840 4.658299 2.638160 0.000000 10 H 3.393656 5.305006 4.573414 2.493127 0.000000 11 H 2.134113 4.573395 5.305028 4.305460 2.457903 12 H 1.090227 2.638142 4.658305 5.012927 4.305459 13 H 3.453557 1.081206 2.698707 4.925141 6.003924 14 H 4.220975 2.698637 1.081195 3.719338 5.562020 15 H 4.664372 4.020228 1.079906 2.439783 4.767038 16 H 2.703603 1.079924 4.020244 5.614145 5.937997 17 S 4.452688 3.682210 3.681242 4.900756 5.879902 18 O 5.295592 3.864594 3.871782 5.681182 6.986022 19 O 4.870901 4.709835 4.717579 5.296489 5.866234 11 12 13 14 15 11 H 0.000000 12 H 2.493132 0.000000 13 H 5.562044 3.719329 0.000000 14 H 6.003877 4.925063 2.079264 0.000000 15 H 5.938015 5.614136 3.720652 1.799654 0.000000 16 H 4.767011 2.439748 1.799639 3.720598 5.100039 17 S 5.881792 4.904817 3.645059 3.645682 4.232149 18 O 6.983814 5.675171 3.448605 3.455654 4.397186 19 O 5.862839 5.288140 4.883284 4.889841 5.165005 16 17 18 19 16 H 0.000000 17 S 4.234245 0.000000 18 O 4.386795 1.406341 0.000000 19 O 5.153410 1.405216 2.629938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012457 0.5653087 0.5373297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8281084540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133521356701E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.85D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074227 -0.000001955 -0.000086795 2 6 0.000075130 0.000002646 -0.000088590 3 6 0.000045872 -0.000003180 -0.000048025 4 6 0.000011199 0.000002154 -0.000013007 5 6 0.000010939 -0.000001922 -0.000012462 6 6 0.000044719 0.000003302 -0.000046807 7 6 0.000101760 0.000002722 -0.000117460 8 6 0.000106010 -0.000002793 -0.000121721 9 1 0.000003976 -0.000000354 -0.000004356 10 1 -0.000002339 -0.000000444 0.000000388 11 1 -0.000002363 0.000000466 0.000000432 12 1 0.000003812 0.000000349 -0.000004204 13 1 0.000011239 -0.000000099 -0.000011467 14 1 0.000011705 0.000000118 -0.000011850 15 1 0.000008962 -0.000000210 -0.000010672 16 1 0.000008437 0.000000182 -0.000010121 17 16 -0.000234006 0.000023853 0.000396459 18 8 0.000108909 -0.000010386 0.000043398 19 8 -0.000388187 -0.000014450 0.000146860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396459 RMS 0.000092317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021716682 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16925 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942626 -0.743409 -1.012002 2 6 0 0.943641 0.744422 -1.012471 3 6 0 1.968483 1.416400 -0.194809 4 6 0 2.872653 0.728809 0.528607 5 6 0 2.872178 -0.729487 0.528419 6 6 0 1.967349 -1.416281 -0.194925 7 6 0 0.056099 -1.469270 -1.713648 8 6 0 0.058904 1.471042 -1.715598 9 1 0 1.959224 2.506509 -0.206780 10 1 0 3.628814 1.228273 1.132733 11 1 0 3.628156 -1.229616 1.132222 12 1 0 1.957303 -2.506393 -0.207119 13 1 0 -0.718909 -1.038275 -2.332213 14 1 0 -0.715869 1.040638 -2.334850 15 1 0 0.051668 2.550846 -1.727379 16 1 0 0.047354 -2.549091 -1.724695 17 16 0 -2.121766 0.006037 0.890452 18 8 0 -3.134738 -0.005521 -0.085055 19 8 0 -2.008186 -0.008399 2.291048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875049 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438146 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780368 4.218085 3.674840 8 C 2.485921 1.343549 2.441778 3.674854 4.218111 9 H 3.499117 2.187579 1.090214 2.129640 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393660 2.184162 1.089132 12 H 2.187583 3.499128 3.922828 3.441756 2.129649 13 H 2.142569 2.771967 4.220901 4.919979 4.601573 14 H 2.771886 2.142522 3.453508 4.601533 4.919932 15 H 3.486787 2.137727 2.703686 4.045645 4.878984 16 H 2.137740 3.486807 4.664377 4.878966 4.045629 17 S 3.683951 3.682804 4.460611 5.059402 5.060784 18 O 4.246011 4.249198 5.298751 6.083138 6.081408 19 O 4.489730 4.493691 4.901371 5.241399 5.238777 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940314 0.000000 9 H 3.922817 4.658257 2.638170 0.000000 10 H 3.393643 5.304991 4.573423 2.493134 0.000000 11 H 2.134115 4.573402 5.305016 4.305449 2.457889 12 H 1.090226 2.638150 4.658264 5.012902 4.305448 13 H 3.453530 1.081211 2.698496 4.924973 6.003815 14 H 4.220828 2.698419 1.081199 3.719352 5.561979 15 H 4.664370 4.020142 1.079892 2.439868 4.767118 16 H 2.703670 1.079913 4.020160 5.614126 5.938033 17 S 4.463395 3.701481 3.700413 4.910270 5.884024 18 O 5.294677 3.869924 3.877919 5.680982 6.982184 19 O 4.895618 4.736350 4.744979 5.320174 5.886156 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562005 3.719343 0.000000 14 H 6.003765 4.924887 2.078917 0.000000 15 H 5.938053 5.614116 3.720404 1.799684 0.000000 16 H 4.767089 2.439830 1.799668 3.720343 5.099940 17 S 5.886161 4.914852 3.666629 3.667358 4.248872 18 O 6.979750 5.674341 3.457243 3.465105 4.402888 19 O 5.882398 5.310925 4.908913 4.916248 5.190423 16 17 18 19 16 H 0.000000 17 S 4.251206 0.000000 18 O 4.391341 1.406364 0.000000 19 O 5.177505 1.405268 2.629638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963909 0.5631960 0.5347050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6003415472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133900672815E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.88D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.89D-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 0.000067886 -0.000001655 -0.000078379 2 6 0.000068862 0.000002378 -0.000080320 3 6 0.000043598 -0.000002773 -0.000045348 4 6 0.000013377 0.000001910 -0.000015120 5 6 0.000013089 -0.000001654 -0.000014530 6 6 0.000042347 0.000002906 -0.000044029 7 6 0.000091347 0.000002355 -0.000104479 8 6 0.000095930 -0.000002436 -0.000109066 9 1 0.000003779 -0.000000310 -0.000004097 10 1 -0.000001718 -0.000000382 -0.000000012 11 1 -0.000001743 0.000000407 0.000000038 12 1 0.000003602 0.000000310 -0.000003932 13 1 0.000009991 -0.000000092 -0.000010153 14 1 0.000010488 0.000000107 -0.000010569 15 1 0.000008132 -0.000000183 -0.000009575 16 1 0.000007563 0.000000158 -0.000008985 17 16 -0.000221632 0.000025253 0.000370826 18 8 0.000114417 -0.000010923 0.000042167 19 8 -0.000369315 -0.000015376 0.000125561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370826 RMS 0.000086477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024749804 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41355 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41355 2 -0.01735 -14.16925 3 -0.01731 -13.92495 4 -0.01727 -13.68065 5 -0.01722 -13.43634 6 -0.01717 -13.19203 7 -0.01712 -12.94772 8 -0.01706 -12.70341 9 -0.01700 -12.45909 10 -0.01694 -12.21478 11 -0.01688 -11.97047 12 -0.01681 -11.72615 13 -0.01674 -11.48184 14 -0.01666 -11.23752 15 -0.01658 -10.99321 16 -0.01650 -10.74889 17 -0.01641 -10.50458 18 -0.01632 -10.26026 19 -0.01623 -10.01594 20 -0.01614 -9.77163 21 -0.01604 -9.52731 22 -0.01594 -9.28300 23 -0.01583 -9.03868 24 -0.01572 -8.79436 25 -0.01560 -8.55005 26 -0.01549 -8.30573 27 -0.01536 -8.06142 28 -0.01523 -7.81710 29 -0.01510 -7.57279 30 -0.01495 -7.32848 31 -0.01480 -7.08416 32 -0.01464 -6.83985 33 -0.01447 -6.59554 34 -0.01429 -6.35122 35 -0.01410 -6.10691 36 -0.01389 -5.86259 37 -0.01366 -5.61828 38 -0.01342 -5.37397 39 -0.01315 -5.12966 40 -0.01286 -4.88536 41 -0.01255 -4.64106 42 -0.01221 -4.39678 43 -0.01184 -4.15250 44 -0.01143 -3.90823 45 -0.01099 -3.66397 46 -0.01049 -3.41972 47 -0.00995 -3.17546 48 -0.00935 -2.93121 49 -0.00869 -2.68696 50 -0.00797 -2.44270 51 -0.00719 -2.19844 52 -0.00634 -1.95417 53 -0.00544 -1.70990 54 -0.00449 -1.46562 55 -0.00351 -1.22133 56 -0.00254 -0.97705 57 -0.00163 -0.73277 58 -0.00082 -0.48850 59 -0.00024 -0.24427 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00136 0.48850 63 -0.00338 0.73277 64 -0.00645 0.97706 65 -0.01049 1.22135 66 -0.01533 1.46564 67 -0.02074 1.70992 68 -0.02651 1.95420 69 -0.03248 2.19849 70 -0.03850 2.44277 71 -0.04444 2.68705 72 -0.05020 2.93134 73 -0.05568 3.17562 74 -0.06080 3.41989 75 -0.06546 3.66414 76 -0.06962 3.90835 77 -0.07323 4.15250 78 -0.07629 4.39653 79 -0.07883 4.64041 80 -0.08092 4.88420 81 -0.08267 5.12805 82 -0.08414 5.37203 83 -0.08540 5.61609 84 -0.08647 5.86014 85 -0.08741 6.10414 86 -0.08822 6.34810 87 -0.08895 6.59208 88 -0.08963 6.83614 89 -0.09026 7.08029 90 -0.09087 7.32451 91 -0.09145 7.56877 92 -0.09202 7.81306 93 -0.09257 8.05736 94 -0.09310 8.30166 95 -0.09362 8.54597 96 -0.09413 8.79029 97 -0.09462 9.03460 98 -0.09510 9.27891 99 -0.09556 9.52323 100 -0.09601 9.76754 101 -0.09645 10.01186 102 -0.09687 10.25617 103 -0.09729 10.50049 104 -0.09769 10.74480 105 -0.09807 10.98912 106 -0.09845 11.23343 107 -0.09881 11.47775 108 -0.09916 11.72206 109 -0.09950 11.96638 110 -0.09983 12.21069 111 -0.10015 12.45501 112 -0.10045 12.69932 113 -0.10075 12.94364 114 -0.10103 13.18796 115 -0.10131 13.43227 116 -0.10157 13.67659 117 -0.10182 13.92090 118 -0.10207 14.16522 119 -0.10230 14.40953 120 -0.10253 14.65385 121 -0.10274 14.89816 122 -0.10295 15.14248 123 -0.10315 15.38679 124 -0.10333 15.63111 125 -0.10351 15.87542 126 -0.10369 16.11974 127 -0.10385 16.36405 128 -0.10401 16.60837 129 -0.10415 16.85268 130 -0.10429 17.09700 131 -0.10443 17.34131 132 -0.10455 17.58563 133 -0.10467 17.82994 134 -0.10478 18.07426 135 -0.10488 18.31857 136 -0.10498 18.56289 137 -0.10507 18.80721 138 -0.10515 19.05152 139 -0.10523 19.29584 140 -0.10530 19.54015 141 -0.10536 19.78447 142 -0.10541 20.02879 143 -0.10547 20.27311 144 -0.10551 20.51742 145 -0.10555 20.76174 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942626 -0.743409 -1.012002 2 6 0 0.943641 0.744422 -1.012471 3 6 0 1.968483 1.416400 -0.194809 4 6 0 2.872653 0.728809 0.528607 5 6 0 2.872178 -0.729487 0.528419 6 6 0 1.967349 -1.416281 -0.194925 7 6 0 0.056099 -1.469270 -1.713648 8 6 0 0.058904 1.471042 -1.715598 9 1 0 1.959224 2.506509 -0.206780 10 1 0 3.628814 1.228273 1.132733 11 1 0 3.628156 -1.229616 1.132222 12 1 0 1.957303 -2.506393 -0.207119 13 1 0 -0.718909 -1.038275 -2.332213 14 1 0 -0.715869 1.040638 -2.334850 15 1 0 0.051668 2.550846 -1.727379 16 1 0 0.047354 -2.549091 -1.724695 17 16 0 -2.121766 0.006037 0.890452 18 8 0 -3.134738 -0.005521 -0.085055 19 8 0 -2.008186 -0.008399 2.291048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875049 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438146 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780368 4.218085 3.674840 8 C 2.485921 1.343549 2.441778 3.674854 4.218111 9 H 3.499117 2.187579 1.090214 2.129640 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393660 2.184162 1.089132 12 H 2.187583 3.499128 3.922828 3.441756 2.129649 13 H 2.142569 2.771967 4.220901 4.919979 4.601573 14 H 2.771886 2.142522 3.453508 4.601533 4.919932 15 H 3.486787 2.137727 2.703686 4.045645 4.878984 16 H 2.137740 3.486807 4.664377 4.878966 4.045629 17 S 3.683951 3.682804 4.460611 5.059402 5.060784 18 O 4.246011 4.249198 5.298751 6.083138 6.081408 19 O 4.489730 4.493691 4.901371 5.241399 5.238777 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940314 0.000000 9 H 3.922817 4.658257 2.638170 0.000000 10 H 3.393643 5.304991 4.573423 2.493134 0.000000 11 H 2.134115 4.573402 5.305016 4.305449 2.457889 12 H 1.090226 2.638150 4.658264 5.012902 4.305448 13 H 3.453530 1.081211 2.698496 4.924973 6.003815 14 H 4.220828 2.698419 1.081199 3.719352 5.561979 15 H 4.664370 4.020142 1.079892 2.439868 4.767118 16 H 2.703670 1.079913 4.020160 5.614126 5.938033 17 S 4.463395 3.701481 3.700413 4.910270 5.884024 18 O 5.294677 3.869924 3.877919 5.680982 6.982184 19 O 4.895618 4.736350 4.744979 5.320174 5.886156 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562005 3.719343 0.000000 14 H 6.003765 4.924887 2.078917 0.000000 15 H 5.938053 5.614116 3.720404 1.799684 0.000000 16 H 4.767089 2.439830 1.799668 3.720343 5.099940 17 S 5.886161 4.914852 3.666629 3.667358 4.248872 18 O 6.979750 5.674341 3.457243 3.465105 4.402888 19 O 5.882398 5.310925 4.908913 4.916248 5.190423 16 17 18 19 16 H 0.000000 17 S 4.251206 0.000000 18 O 4.391341 1.406364 0.000000 19 O 5.177505 1.405268 2.629638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963909 0.5631960 0.5347050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09414 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20737 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22368 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174153 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368914 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847582 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835988 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836021 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841602 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841542 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856724 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576387 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567731 Mulliken charges: 1 1 C 0.053453 2 C 0.053830 3 C -0.174500 4 C -0.132899 5 C -0.133168 6 C -0.174153 7 C -0.368914 8 C -0.369235 9 H 0.152418 10 H 0.148338 11 H 0.148377 12 H 0.152449 13 H 0.164012 14 H 0.163979 15 H 0.158398 16 H 0.158458 17 S 1.143276 18 O -0.576387 19 O -0.567731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053453 2 C 0.053830 3 C -0.022082 4 C 0.015439 5 C 0.015209 6 C -0.021704 7 C -0.046445 8 C -0.046859 17 S 1.143276 18 O -0.576387 19 O -0.567731 APT charges: 1 1 C 0.053453 2 C 0.053830 3 C -0.174500 4 C -0.132899 5 C -0.133168 6 C -0.174153 7 C -0.368914 8 C -0.369235 9 H 0.152418 10 H 0.148338 11 H 0.148377 12 H 0.152449 13 H 0.164012 14 H 0.163979 15 H 0.158398 16 H 0.158458 17 S 1.143276 18 O -0.576387 19 O -0.567731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053453 2 C 0.053830 3 C -0.022082 4 C 0.015439 5 C 0.015209 6 C -0.021704 7 C -0.046445 8 C -0.046859 17 S 1.143276 18 O -0.576387 19 O -0.567731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4961 Y= 0.0562 Z= -0.6500 Tot= 2.5799 N-N= 3.206003415472D+02 E-N=-5.697934950315D+02 KE=-3.403483100336D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.157 0.081 70.633 51.865 -0.120 77.920 This type of calculation cannot be archived. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 15 minutes 19.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 12:28:38 2017.