Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040122/Gau-1643.inp" -scrdir="/home/scan-user-1/run/10040122/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1644. 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 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.431350.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12927 2.02192 0.5246 C -0.76278 0.99857 0.35242 C -0.48966 -0.33517 0.88073 C 0.67841 -0.62049 1.54621 H -2.11011 2.17181 -0.901 H 0.88659 2.04207 1.30066 C -1.93592 1.17362 -0.49829 C -1.4278 -1.40196 0.54139 H 0.91007 -1.62697 1.87113 C -2.51552 -1.17105 -0.23123 C -2.77857 0.14894 -0.76692 H -1.21485 -2.39385 0.93893 H -3.21949 -1.96637 -0.47667 H -3.66158 0.27905 -1.38879 S 2.0655 -0.27953 -0.28937 O 1.76713 1.13229 -0.44915 H 0.05777 2.94956 -0.03026 H 1.24505 0.12961 2.08541 O 1.81714 -1.38212 -1.1587 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 0.129267 2.021916 0.524598 2 6 0 -0.762784 0.998565 0.352415 3 6 0 -0.489661 -0.335166 0.880728 4 6 0 0.678405 -0.620486 1.546213 5 1 0 -2.110114 2.171810 -0.901004 6 1 0 0.886588 2.042070 1.300656 7 6 0 -1.935920 1.173617 -0.498294 8 6 0 -1.427800 -1.401961 0.541385 9 1 0 0.910068 -1.626969 1.871134 10 6 0 -2.515518 -1.171050 -0.231229 11 6 0 -2.778572 0.148944 -0.766923 12 1 0 -1.214853 -2.393850 0.938925 13 1 0 -3.219490 -1.966365 -0.476673 14 1 0 -3.661580 0.279049 -1.388788 15 16 0 2.065497 -0.279534 -0.289369 16 8 0 1.767125 1.132293 -0.449154 17 1 0 0.057771 2.949561 -0.030255 18 1 0 1.245049 0.129605 2.085410 19 8 0 1.817138 -1.382124 -1.158701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368448 0.000000 3 C 2.462871 1.460325 0.000000 4 C 2.885747 2.474572 1.374284 0.000000 5 H 2.658879 2.182398 3.476401 4.643450 0.000000 6 H 1.084531 2.169906 2.778786 2.681948 3.720801 7 C 2.455792 1.459656 2.503955 3.772732 1.090371 8 C 3.761339 2.498095 1.460586 2.460992 3.913806 9 H 3.967010 3.463866 2.146835 1.082705 5.589004 10 C 4.214403 2.849552 2.457488 3.696426 3.433317 11 C 3.692097 2.457270 2.861508 4.230049 2.134666 12 H 4.634362 3.472296 2.183454 2.664216 5.003207 13 H 5.303122 3.938731 3.457646 4.593152 4.305260 14 H 4.590115 3.457240 3.948295 5.315907 2.495501 15 S 3.115799 3.169321 2.810881 2.325862 4.880462 16 O 2.102903 2.657223 3.002516 2.870372 4.039523 17 H 1.083281 2.150845 3.452391 3.951667 2.462281 18 H 2.694800 2.791014 2.162519 1.083723 4.934206 19 O 4.155706 3.821930 3.252186 3.032056 5.302845 6 7 8 9 10 6 H 0.000000 7 C 3.457887 0.000000 8 C 4.218321 2.823601 0.000000 9 H 3.713199 4.642964 2.698979 0.000000 10 C 4.923935 2.429963 1.354025 4.045050 0.000000 11 C 4.614348 1.353580 2.437532 4.870244 1.448637 12 H 4.921818 3.913101 1.089600 2.443851 2.134533 13 H 6.007190 3.392272 2.136620 4.762419 1.090113 14 H 5.570205 2.138021 3.397225 5.929584 2.180869 15 S 3.050877 4.262234 3.762063 2.796135 4.667320 16 O 2.159832 3.703602 4.196565 3.705646 4.867639 17 H 1.811574 2.710690 4.633512 5.028550 4.862267 18 H 2.098060 4.228954 3.445842 1.801022 4.604387 19 O 4.317345 4.588398 3.663374 3.172164 4.435839 11 12 13 14 15 11 C 0.000000 12 H 3.438159 0.000000 13 H 2.180180 2.491030 0.000000 14 H 1.087817 4.306868 2.463591 0.000000 15 S 4.886374 4.091422 5.550817 5.858340 0.000000 16 O 4.661686 4.822099 5.871011 5.575103 1.451831 17 H 4.053514 5.577717 5.925036 4.776067 3.811189 18 H 4.932109 3.705856 5.557829 6.013933 2.545605 19 O 4.859857 3.823165 5.116065 5.729641 1.425877 16 17 18 19 16 O 0.000000 17 H 2.529789 0.000000 18 H 2.775241 3.719922 0.000000 19 O 2.613092 4.809601 3.624482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575128 0.8107725 0.6888807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635063925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824974223E-02 A.U. after 22 cycles NFock= 21 Conv=0.94D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848865 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079277 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243020 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826406 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058293 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826675 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621902 Mulliken charges: 1 1 C -0.101463 2 C -0.141930 3 C 0.191573 4 C -0.529637 5 H 0.143515 6 H 0.151135 7 C -0.079277 8 C -0.243020 9 H 0.173594 10 C -0.058293 11 C -0.209057 12 H 0.161785 13 H 0.142547 14 H 0.153603 15 S 1.191531 16 O -0.645446 17 H 0.147416 18 H 0.173325 19 O -0.621902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197088 2 C -0.141930 3 C 0.191573 4 C -0.182717 7 C 0.064239 8 C -0.081235 10 C 0.084254 11 C -0.055454 15 S 1.191531 16 O -0.645446 19 O -0.621902 APT charges: 1 1 C -0.101463 2 C -0.141930 3 C 0.191573 4 C -0.529637 5 H 0.143515 6 H 0.151135 7 C -0.079277 8 C -0.243020 9 H 0.173594 10 C -0.058293 11 C -0.209057 12 H 0.161785 13 H 0.142547 14 H 0.153603 15 S 1.191531 16 O -0.645446 17 H 0.147416 18 H 0.173325 19 O -0.621902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197088 2 C -0.141930 3 C 0.191573 4 C -0.182717 7 C 0.064239 8 C -0.081235 10 C 0.084254 11 C -0.055454 15 S 1.191531 16 O -0.645446 19 O -0.621902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4956 Tot= 2.8932 N-N= 3.410635063925D+02 E-N=-6.107071675756D+02 KE=-3.438854679206D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 5.270 124.272 19.023 1.581 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001105 -0.000000288 -0.000002252 2 6 -0.000007357 -0.000008460 -0.000005435 3 6 -0.000004193 0.000001462 -0.000003840 4 6 0.000007626 -0.000000814 -0.000001233 5 1 0.000001387 -0.000000216 -0.000001893 6 1 0.000003225 0.000004711 0.000000629 7 6 0.000000294 -0.000002004 0.000003006 8 6 0.000001741 0.000001362 0.000002426 9 1 -0.000000343 -0.000000402 0.000000194 10 6 -0.000001259 0.000001610 -0.000000912 11 6 -0.000000896 -0.000002528 0.000001069 12 1 0.000000664 -0.000000346 -0.000000856 13 1 -0.000000358 -0.000000016 0.000000049 14 1 -0.000000459 0.000000164 0.000000522 15 16 -0.000003975 -0.000007528 0.000000875 16 8 -0.000001897 0.000008151 0.000001107 17 1 0.000008132 0.000002871 0.000002793 18 1 -0.000001945 0.000000265 0.000003602 19 8 0.000000717 0.000002007 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008460 RMS 0.000003197 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 0.2658 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 0.104696 2.022313 0.532863 2 6 0 -0.802590 1.003928 0.370035 3 6 0 -0.531079 -0.325682 0.897364 4 6 0 0.648429 -0.611576 1.552414 5 1 0 -2.148967 2.180921 -0.879893 6 1 0 0.842517 2.051479 1.328287 7 6 0 -1.974735 1.182646 -0.477569 8 6 0 -1.468625 -1.391608 0.562242 9 1 0 0.876674 -1.618852 1.878067 10 6 0 -2.557507 -1.160470 -0.210972 11 6 0 -2.819865 0.158070 -0.745884 12 1 0 -1.256374 -2.383520 0.959884 13 1 0 -3.261207 -1.956407 -0.455403 14 1 0 -3.703173 0.290278 -1.366761 15 16 0 2.019360 -0.269508 -0.262569 16 8 0 1.709760 1.146773 -0.421481 17 1 0 0.039485 2.945241 -0.031338 18 1 0 1.201908 0.136719 2.108407 19 8 0 1.773803 -1.370186 -1.137765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373604 0.000000 3 C 2.459706 1.455904 0.000000 4 C 2.876196 2.472515 1.379154 0.000000 5 H 2.664589 2.181826 3.472645 4.641076 0.000000 6 H 1.085324 2.173012 2.779092 2.679509 3.720455 7 C 2.459684 1.457497 2.499928 3.771082 1.090309 8 C 3.759130 2.493820 1.458595 2.463902 3.912235 9 H 3.957727 3.460212 2.148450 1.082936 5.585618 10 C 4.215534 2.846388 2.455950 3.699844 3.432092 11 C 3.696437 2.455636 2.858815 4.231264 2.135413 12 H 4.631006 3.468234 2.182810 2.668174 5.001562 13 H 5.304355 3.935699 3.455841 4.596211 4.305201 14 H 4.594386 3.455306 3.945611 5.317082 2.495421 15 S 3.090484 3.159942 2.802381 2.300136 4.874489 16 O 2.062419 2.637955 2.988116 2.848592 4.021116 17 H 1.083684 2.153807 3.447748 3.940816 2.468512 18 H 2.691036 2.791415 2.164182 1.084165 4.933260 19 O 4.133517 3.814142 3.247341 3.013141 5.297639 6 7 8 9 10 6 H 0.000000 7 C 3.457295 0.000000 8 C 4.216995 2.822081 0.000000 9 H 3.711436 4.639822 2.698790 0.000000 10 C 4.924032 2.429175 1.355341 4.045714 0.000000 11 C 4.615216 1.354988 2.436913 4.868980 1.446897 12 H 4.920394 3.911503 1.089522 2.444928 2.135346 13 H 6.007099 3.392515 2.137275 4.762466 1.090163 14 H 5.570314 2.138804 3.397498 5.928632 2.180153 15 S 3.050043 4.255323 3.755724 2.776470 4.663066 16 O 2.152276 3.685097 4.184880 3.691969 4.855641 17 H 1.814455 2.713474 4.629794 5.017734 4.861430 18 H 2.098584 4.227563 3.443568 1.800240 4.603848 19 O 4.319316 4.583050 3.661123 3.156250 4.434318 11 12 13 14 15 11 C 0.000000 12 H 3.437125 0.000000 13 H 2.179490 2.490946 0.000000 14 H 1.087750 4.306889 2.464448 0.000000 15 S 4.882060 4.085813 5.546819 5.854911 0.000000 16 O 4.647609 4.813428 5.860153 5.561203 1.458409 17 H 4.056449 5.572922 5.924572 4.779087 3.782590 18 H 4.931743 3.703223 5.556410 6.013334 2.540625 19 O 4.857049 3.822166 5.114743 5.727726 1.427500 16 17 18 19 16 O 0.000000 17 H 2.485260 0.000000 18 H 2.771002 3.717193 0.000000 19 O 2.617680 4.780685 3.624287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663267 0.8141369 0.6909842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4292598225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.078134 0.017441 0.037561 Rot= 1.000000 0.000027 -0.000017 0.000044 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) = -0.558004899585E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002406619 -0.000870521 -0.001284091 2 6 -0.000166428 -0.000781547 -0.000291439 3 6 -0.000355550 0.000148721 -0.000567389 4 6 0.001606791 0.000012556 -0.001419177 5 1 0.000024376 -0.000003970 0.000005346 6 1 -0.000184346 0.000068566 0.000007450 7 6 0.000408117 0.000041474 0.000202248 8 6 0.000202813 0.000174031 0.000192216 9 1 0.000040291 -0.000008909 -0.000072653 10 6 -0.000148759 0.000237443 -0.000062584 11 6 -0.000027106 -0.000192969 0.000127440 12 1 0.000002672 0.000007899 0.000004123 13 1 0.000001267 0.000005525 0.000007669 14 1 0.000002820 0.000014596 0.000014322 15 16 -0.001205614 -0.000234254 0.001942676 16 8 -0.002413646 0.001284252 0.001138632 17 1 0.000165191 -0.000117191 -0.000116543 18 1 -0.000099097 -0.000088973 0.000046915 19 8 -0.000260409 0.000303272 0.000124841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413646 RMS 0.000710736 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 = 0.000003065 at pt 43 Maximum DWI gradient std dev = 0.071783267 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 0.122694 2.013164 0.521129 2 6 0 -0.801780 0.999518 0.367852 3 6 0 -0.531906 -0.325095 0.893805 4 6 0 0.660138 -0.611361 1.539015 5 1 0 -2.146695 2.180606 -0.878621 6 1 0 0.837492 2.053471 1.337618 7 6 0 -1.972256 1.182445 -0.476318 8 6 0 -1.467863 -1.390323 0.563274 9 1 0 0.882829 -1.619252 1.867466 10 6 0 -2.558166 -1.159111 -0.211013 11 6 0 -2.819840 0.157440 -0.744887 12 1 0 -1.256123 -2.382382 0.960558 13 1 0 -3.261051 -1.956095 -0.454611 14 1 0 -3.703042 0.291936 -1.365303 15 16 0 2.015258 -0.269338 -0.256174 16 8 0 1.694137 1.153404 -0.413603 17 1 0 0.060334 2.932572 -0.049880 18 1 0 1.198105 0.134498 2.113694 19 8 0 1.772074 -1.368283 -1.137042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380443 0.000000 3 C 2.456592 1.450538 0.000000 4 C 2.865846 2.470579 1.385356 0.000000 5 H 2.671603 2.181160 3.468080 4.638788 0.000000 6 H 1.085917 2.176804 2.780251 2.678310 3.719308 7 C 2.464510 1.454681 2.494899 3.769456 1.090231 8 C 3.757043 2.488613 1.456014 2.467233 3.910423 9 H 3.947768 3.456112 2.150426 1.083196 5.581929 10 C 4.217389 2.842474 2.453963 3.704066 3.430557 11 C 3.702028 2.453538 2.855310 4.232908 2.136402 12 H 4.627641 3.463377 2.182058 2.672673 4.999656 13 H 5.306300 3.931935 3.453494 4.599845 4.305099 14 H 4.599729 3.452799 3.942131 5.318679 2.495226 15 S 3.065259 3.152000 2.795282 2.275090 4.869447 16 O 2.020482 2.619914 2.974986 2.827767 4.002921 17 H 1.084090 2.157415 3.442919 3.929862 2.474518 18 H 2.687408 2.792090 2.166170 1.084422 4.932362 19 O 4.111468 3.807349 3.243594 2.995098 5.293217 6 7 8 9 10 6 H 0.000000 7 C 3.455971 0.000000 8 C 4.215920 2.820336 0.000000 9 H 3.711022 4.636198 2.697977 0.000000 10 C 4.924372 2.428284 1.357106 4.046264 0.000000 11 C 4.616041 1.356895 2.436123 4.867317 1.444577 12 H 4.919572 3.909661 1.089427 2.445397 2.136419 13 H 6.007226 3.392919 2.138156 4.762064 1.090216 14 H 5.570030 2.139841 3.397856 5.927364 2.179143 15 S 3.053317 4.249282 3.749698 2.759439 4.659393 16 O 2.147263 3.667044 4.174096 3.680912 4.844672 17 H 1.817126 2.715919 4.625880 5.007177 4.860492 18 H 2.101141 4.225818 3.440388 1.798795 4.602962 19 O 4.325018 4.578512 3.659065 3.143375 4.433087 11 12 13 14 15 11 C 0.000000 12 H 3.435761 0.000000 13 H 2.178522 2.490816 0.000000 14 H 1.087681 4.306857 2.465433 0.000000 15 S 4.878437 4.080113 5.542920 5.851850 0.000000 16 O 4.634401 4.805635 5.850175 5.547738 1.467002 17 H 4.059532 5.568015 5.924059 4.781872 3.757195 18 H 4.931115 3.699681 5.554353 6.012441 2.539113 19 O 4.854615 3.820772 5.113079 5.725847 1.429247 16 17 18 19 16 O 0.000000 17 H 2.442754 0.000000 18 H 2.769737 3.715481 0.000000 19 O 2.624565 4.754927 3.626992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745798 0.8172456 0.6928777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7623038895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000220 -0.000118 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620465002947E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005656784 -0.002423662 -0.003254500 2 6 -0.000142741 -0.001575954 -0.000676998 3 6 -0.000606509 0.000240297 -0.001199606 4 6 0.003643540 0.000088795 -0.003617688 5 1 0.000051828 -0.000007710 0.000027157 6 1 -0.000306516 0.000101283 0.000106629 7 6 0.000833853 0.000042127 0.000467285 8 6 0.000359389 0.000408531 0.000396687 9 1 0.000121251 -0.000008235 -0.000213753 10 6 -0.000292968 0.000485167 -0.000110378 11 6 -0.000045375 -0.000358430 0.000293172 12 1 0.000005876 0.000023750 0.000013526 13 1 0.000006869 0.000008684 0.000014908 14 1 0.000005609 0.000036316 0.000029813 15 16 -0.002931015 -0.000325232 0.004749429 16 8 -0.005980971 0.003002482 0.002958689 17 1 0.000436625 -0.000272840 -0.000374379 18 1 -0.000171218 -0.000135499 0.000109449 19 8 -0.000644311 0.000670129 0.000280559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980971 RMS 0.001716621 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 = 0.000004394 at pt 68 Maximum DWI gradient std dev = 0.039643571 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 0.141316 2.004105 0.509434 2 6 0 -0.801561 0.994799 0.365694 3 6 0 -0.533342 -0.324389 0.890090 4 6 0 0.671938 -0.610959 1.526071 5 1 0 -2.144640 2.180258 -0.877336 6 1 0 0.830753 2.056830 1.347551 7 6 0 -1.969824 1.182358 -0.474795 8 6 0 -1.467017 -1.388949 0.564435 9 1 0 0.887831 -1.619369 1.858388 10 6 0 -2.558967 -1.157652 -0.211248 11 6 0 -2.819910 0.156509 -0.743915 12 1 0 -1.255812 -2.381266 0.961077 13 1 0 -3.260717 -1.955933 -0.454089 14 1 0 -3.702758 0.293448 -1.364198 15 16 0 2.011516 -0.269572 -0.250039 16 8 0 1.678642 1.161049 -0.405757 17 1 0 0.079057 2.920990 -0.066591 18 1 0 1.193132 0.132010 2.120065 19 8 0 1.770387 -1.366790 -1.136443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388660 0.000000 3 C 2.453965 1.444711 0.000000 4 C 2.855463 2.469035 1.392586 0.000000 5 H 2.679506 2.180435 3.463139 4.636849 0.000000 6 H 1.086529 2.180918 2.782127 2.678468 3.717300 7 C 2.469997 1.451357 2.489312 3.768070 1.090140 8 C 3.755339 2.482858 1.452958 2.470858 3.908595 9 H 3.937833 3.451964 2.152744 1.083483 5.578282 10 C 4.219907 2.838025 2.451617 3.708894 3.428846 11 C 3.708552 2.451060 2.851250 4.234956 2.137605 12 H 4.624654 3.458127 2.181225 2.677578 4.997727 13 H 5.308871 3.927635 3.450700 4.603886 4.304979 14 H 4.605838 3.449835 3.938113 5.320674 2.494959 15 S 3.040404 3.145022 2.789122 2.250686 4.865059 16 O 1.977799 2.602726 2.962873 2.808100 3.984803 17 H 1.084600 2.161612 3.438423 3.919533 2.480085 18 H 2.684248 2.793031 2.168376 1.084654 4.931577 19 O 4.089708 3.801109 3.240463 2.977726 5.289245 6 7 8 9 10 6 H 0.000000 7 C 3.453820 0.000000 8 C 4.215022 2.818587 0.000000 9 H 3.711961 4.632452 2.696798 0.000000 10 C 4.924728 2.427385 1.359241 4.046849 0.000000 11 C 4.616578 1.359206 2.435270 4.865498 1.441820 12 H 4.919330 3.907807 1.089324 2.445579 2.137706 13 H 6.007354 3.393481 2.139211 4.761437 1.090265 14 H 5.569185 2.141089 3.398327 5.925997 2.177900 15 S 3.059190 4.243782 3.743871 2.744100 4.656126 16 O 2.143695 3.649181 4.164004 3.671846 4.834412 17 H 1.819785 2.717974 4.622132 4.997451 4.859570 18 H 2.105475 4.223839 3.436524 1.796946 4.601793 19 O 4.332933 4.574397 3.657083 3.132365 4.432045 11 12 13 14 15 11 C 0.000000 12 H 3.434196 0.000000 13 H 2.177320 2.490633 0.000000 14 H 1.087623 4.306803 2.466458 0.000000 15 S 4.875258 4.074492 5.539125 5.849040 0.000000 16 O 4.621734 4.798672 5.840821 5.534511 1.477068 17 H 4.062651 5.563442 5.923566 4.784338 3.734666 18 H 4.930263 3.695556 5.551806 6.011314 2.539373 19 O 4.852354 3.819245 5.111233 5.723948 1.430994 16 17 18 19 16 O 0.000000 17 H 2.402310 0.000000 18 H 2.770273 3.714974 0.000000 19 O 2.632924 4.731831 3.631042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822972 0.8201742 0.6946082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0696780184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 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) = -0.746578244059E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-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 0.010224380 -0.004576987 -0.005970293 2 6 -0.000247386 -0.002680735 -0.001199027 3 6 -0.001081013 0.000370823 -0.002074448 4 6 0.006372304 0.000264102 -0.006503653 5 1 0.000087207 -0.000015668 0.000053277 6 1 -0.000487580 0.000189218 0.000278872 7 6 0.001370825 0.000057623 0.000915767 8 6 0.000577131 0.000759624 0.000705964 9 1 0.000196664 -0.000001874 -0.000364032 10 6 -0.000529822 0.000842059 -0.000223766 11 6 -0.000097083 -0.000664798 0.000512097 12 1 0.000014038 0.000045053 0.000019306 13 1 0.000019363 0.000007997 0.000017570 14 1 0.000013940 0.000062275 0.000040451 15 16 -0.004951449 -0.000776284 0.008352062 16 8 -0.010792057 0.005810736 0.005438234 17 1 0.000759877 -0.000468383 -0.000661654 18 1 -0.000293062 -0.000189543 0.000243134 19 8 -0.001156278 0.000964762 0.000420141 ------------------------------------------------------------------- Cartesian Forces: Max 0.010792057 RMS 0.003087520 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017398844 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # 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 0.160463 1.995148 0.497797 2 6 0 -0.801858 0.989900 0.363493 3 6 0 -0.535280 -0.323686 0.886269 4 6 0 0.683729 -0.610427 1.513625 5 1 0 -2.142753 2.179880 -0.876114 6 1 0 0.822598 2.061306 1.357586 7 6 0 -1.967430 1.182394 -0.473043 8 6 0 -1.466084 -1.387517 0.565712 9 1 0 0.891965 -1.619301 1.850487 10 6 0 -2.559912 -1.156109 -0.211643 11 6 0 -2.820074 0.155307 -0.742955 12 1 0 -1.255463 -2.380209 0.961438 13 1 0 -3.260242 -1.955901 -0.453783 14 1 0 -3.702355 0.294837 -1.363397 15 16 0 2.008104 -0.270160 -0.244147 16 8 0 1.663277 1.169585 -0.397952 17 1 0 0.095964 2.910480 -0.081583 18 1 0 1.187290 0.129285 2.127081 19 8 0 1.768734 -1.365622 -1.135937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.451930 1.438703 0.000000 4 C 2.845125 2.467958 1.400635 0.000000 5 H 2.688226 2.179605 3.458006 4.635263 0.000000 6 H 1.087215 2.185174 2.784629 2.679886 3.714402 7 C 2.476091 1.447551 2.483357 3.766922 1.090038 8 C 3.754022 2.476732 1.449444 2.474692 3.906797 9 H 3.927990 3.447915 2.155310 1.083820 5.574732 10 C 4.223051 2.833177 2.448974 3.714232 3.427006 11 C 3.715923 2.448259 2.846768 4.237350 2.139017 12 H 4.622072 3.452670 2.180275 2.682816 4.995828 13 H 5.312016 3.922925 3.447504 4.608242 4.304862 14 H 4.612641 3.446469 3.933692 5.323015 2.494633 15 S 3.015938 3.138928 2.783794 2.226997 4.861244 16 O 1.934521 2.586306 2.951734 2.789639 3.966762 17 H 1.085207 2.166288 3.434391 3.909852 2.485339 18 H 2.681489 2.794210 2.170724 1.084931 4.930853 19 O 4.068218 3.795355 3.237812 2.961036 5.285624 6 7 8 9 10 6 H 0.000000 7 C 3.450789 0.000000 8 C 4.214203 2.816878 0.000000 9 H 3.714112 4.628652 2.695323 0.000000 10 C 4.924999 2.426512 1.361723 4.047515 0.000000 11 C 4.616727 1.361897 2.434379 4.863580 1.438676 12 H 4.919585 3.905991 1.089219 2.445575 2.139188 13 H 6.007378 3.394205 2.140429 4.760649 1.090303 14 H 5.567707 2.142534 3.398924 5.924588 2.176455 15 S 3.067036 4.238771 3.738227 2.730099 4.653250 16 O 2.140986 3.631506 4.154554 3.664463 4.824820 17 H 1.822169 2.719765 4.618632 4.988530 4.858780 18 H 2.111357 4.221604 3.432048 1.794791 4.600368 19 O 4.342426 4.570638 3.655151 3.122788 4.431184 11 12 13 14 15 11 C 0.000000 12 H 3.432463 0.000000 13 H 2.175906 2.490387 0.000000 14 H 1.087583 4.306740 2.467526 0.000000 15 S 4.872488 4.068982 5.535444 5.846477 0.000000 16 O 4.609580 4.792497 5.832051 5.521528 1.488432 17 H 4.065916 5.559284 5.923202 4.786634 3.714725 18 H 4.929173 3.690979 5.548820 6.009948 2.540869 19 O 4.850239 3.817609 5.109242 5.722034 1.432698 16 17 18 19 16 O 0.000000 17 H 2.363741 0.000000 18 H 2.772108 3.715405 0.000000 19 O 2.642540 4.711143 3.635947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894958 0.8229338 0.6961834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3543739717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 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) = -0.955258170819E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016055954 -0.007236639 -0.009343718 2 6 -0.000520371 -0.004034271 -0.001892226 3 6 -0.001801997 0.000460871 -0.003169477 4 6 0.009692146 0.000506042 -0.009884011 5 1 0.000127036 -0.000026989 0.000080917 6 1 -0.000750268 0.000339958 0.000497346 7 6 0.002009536 0.000126378 0.001545328 8 6 0.000866849 0.001201364 0.001130217 9 1 0.000263123 0.000007633 -0.000513703 10 6 -0.000879297 0.001313926 -0.000409487 11 6 -0.000190082 -0.001136546 0.000787158 12 1 0.000024429 0.000068232 0.000020553 13 1 0.000039219 0.000002949 0.000014913 14 1 0.000029004 0.000091145 0.000043730 15 16 -0.007098354 -0.001734841 0.012604700 16 8 -0.016706983 0.009824176 0.008468110 17 1 0.001091718 -0.000677068 -0.000950203 18 1 -0.000465143 -0.000262137 0.000429790 19 8 -0.001786517 0.001165815 0.000540062 ------------------------------------------------------------------- Cartesian Forces: Max 0.016706983 RMS 0.004787234 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 = 0.000003860 at pt 69 Maximum DWI gradient std dev = 0.009318536 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # 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 0.180008 1.986239 0.486200 2 6 0 -0.802514 0.985000 0.361189 3 6 0 -0.537536 -0.323130 0.882413 4 6 0 0.695402 -0.609826 1.501637 5 1 0 -2.140997 2.179490 -0.874978 6 1 0 0.813290 2.066660 1.367257 7 6 0 -1.965074 1.182549 -0.471115 8 6 0 -1.465083 -1.386060 0.567087 9 1 0 0.895522 -1.619149 1.843381 10 6 0 -2.560988 -1.154506 -0.212151 11 6 0 -2.820313 0.153894 -0.741993 12 1 0 -1.255119 -2.379239 0.961668 13 1 0 -3.259655 -1.955972 -0.453643 14 1 0 -3.701851 0.296134 -1.362852 15 16 0 2.004972 -0.271044 -0.238441 16 8 0 1.648004 1.178891 -0.390196 17 1 0 0.111297 2.900924 -0.095055 18 1 0 1.180915 0.126334 2.134288 19 8 0 1.767095 -1.364696 -1.135498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408352 0.000000 3 C 2.450518 1.432861 0.000000 4 C 2.834836 2.467355 1.409173 0.000000 5 H 2.697631 2.178635 3.452914 4.633977 0.000000 6 H 1.088015 2.189288 2.787633 2.682448 3.710547 7 C 2.482689 1.443365 2.477292 3.765965 1.089929 8 C 3.753035 2.470490 1.445543 2.478633 3.905069 9 H 3.918256 3.444098 2.157958 1.084238 5.571318 10 C 4.226704 2.828151 2.446143 3.719922 3.425093 11 C 3.723959 2.445253 2.842062 4.239976 2.140606 12 H 4.619855 3.447250 2.179172 2.688294 4.994002 13 H 5.315601 3.918011 3.444002 4.612776 4.304761 14 H 4.619986 3.442820 3.929070 5.325588 2.494257 15 S 2.991810 3.133557 2.779096 2.204000 4.857917 16 O 1.890740 2.570450 2.941460 2.772362 3.948765 17 H 1.085922 2.171168 3.430882 3.900765 2.490295 18 H 2.679041 2.795564 2.173081 1.085311 4.930135 19 O 4.046914 3.789991 3.235452 2.944968 5.282264 6 7 8 9 10 6 H 0.000000 7 C 3.446821 0.000000 8 C 4.213375 2.815246 0.000000 9 H 3.717344 4.624870 2.693643 0.000000 10 C 4.925057 2.425696 1.364491 4.048279 0.000000 11 C 4.616349 1.364895 2.433475 4.861612 1.435233 12 H 4.920247 3.904259 1.089120 2.445488 2.140821 13 H 6.007172 3.395079 2.141769 4.759754 1.090322 14 H 5.565496 2.144135 3.399642 5.923181 2.174864 15 S 3.076236 4.234187 3.732749 2.717030 4.650719 16 O 2.138579 3.613987 4.145682 3.658432 4.815813 17 H 1.824047 2.721314 4.615370 4.980322 4.858120 18 H 2.118573 4.219119 3.427063 1.792425 4.598713 19 O 4.352898 4.567160 3.653249 3.114179 4.430469 11 12 13 14 15 11 C 0.000000 12 H 3.430606 0.000000 13 H 2.174328 2.490065 0.000000 14 H 1.087569 4.306681 2.468639 0.000000 15 S 4.870063 4.063612 5.531870 5.844126 0.000000 16 O 4.597851 4.787061 5.823788 5.508745 1.500922 17 H 4.069279 5.555526 5.922950 4.788771 3.697018 18 H 4.927837 3.686081 5.545452 6.008346 2.542994 19 O 4.848224 3.815912 5.107128 5.720089 1.434354 16 17 18 19 16 O 0.000000 17 H 2.326795 0.000000 18 H 2.774719 3.716504 0.000000 19 O 2.653204 4.692515 3.641191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962269 0.8255531 0.6976220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6213390274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.126042114134E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022607412 -0.010197890 -0.013083756 2 6 -0.000878611 -0.005399089 -0.002763232 3 6 -0.002623563 0.000381392 -0.004351168 4 6 0.013221697 0.000758925 -0.013413568 5 1 0.000167055 -0.000038865 0.000106358 6 1 -0.001068825 0.000534915 0.000704922 7 6 0.002684368 0.000265055 0.002292132 8 6 0.001197532 0.001668067 0.001635018 9 1 0.000328612 0.000014986 -0.000664920 10 6 -0.001318749 0.001847143 -0.000635625 11 6 -0.000315852 -0.001716188 0.001103302 12 1 0.000032435 0.000088229 0.000017891 13 1 0.000063839 -0.000006137 0.000007924 14 1 0.000049830 0.000121395 0.000039742 15 16 -0.009182452 -0.003114348 0.017168688 16 8 -0.023211779 0.014705344 0.011768506 17 1 0.001398490 -0.000872793 -0.001209469 18 1 -0.000656492 -0.000350052 0.000621363 19 8 -0.002494946 0.001309910 0.000655892 ------------------------------------------------------------------- Cartesian Forces: Max 0.023211779 RMS 0.006665829 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 = 0.000001568 at pt 71 Maximum DWI gradient std dev = 0.005945276 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32841 # 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 0.199817 1.977276 0.474596 2 6 0 -0.803327 0.980286 0.358724 3 6 0 -0.539891 -0.322846 0.878594 4 6 0 0.706861 -0.609201 1.490008 5 1 0 -2.139339 2.179110 -0.873924 6 1 0 0.803141 2.072618 1.376130 7 6 0 -1.962772 1.182814 -0.469065 8 6 0 -1.464052 -1.384617 0.568534 9 1 0 0.898816 -1.619000 1.836663 10 6 0 -2.562167 -1.152878 -0.212720 11 6 0 -2.820603 0.152354 -0.741018 12 1 0 -1.254823 -2.378373 0.961806 13 1 0 -3.258989 -1.956119 -0.453616 14 1 0 -3.701265 0.297379 -1.362501 15 16 0 2.002048 -0.272151 -0.232843 16 8 0 1.632772 1.188824 -0.382477 17 1 0 0.125359 2.892126 -0.107271 18 1 0 1.174360 0.123186 2.141243 19 8 0 1.765448 -1.363915 -1.135094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419054 0.000000 3 C 2.449683 1.427521 0.000000 4 C 2.824539 2.467172 1.417822 0.000000 5 H 2.707562 2.177505 3.448091 4.632894 0.000000 6 H 1.088969 2.192953 2.790973 2.685962 3.705708 7 C 2.489670 1.438946 2.471394 3.765133 1.089813 8 C 3.752281 2.464415 1.441377 2.482589 3.903440 9 H 3.908584 3.440622 2.160507 1.084762 5.568061 10 C 4.230701 2.823199 2.443259 3.725776 3.423174 11 C 3.732425 2.442194 2.837359 4.242693 2.142317 12 H 4.617904 3.442113 2.177899 2.693914 4.992286 13 H 5.319447 3.913137 3.440328 4.617340 4.304694 14 H 4.627680 3.439044 3.924471 5.328252 2.493838 15 S 2.967900 3.128686 2.774765 2.181588 4.854971 16 O 1.846507 2.554886 2.931879 2.756158 3.930776 17 H 1.086767 2.175946 3.427905 3.892138 2.494996 18 H 2.676770 2.797005 2.175289 1.085842 4.929366 19 O 4.025650 3.784887 3.233165 2.929395 5.279071 6 7 8 9 10 6 H 0.000000 7 C 3.441914 0.000000 8 C 4.212464 2.813723 0.000000 9 H 3.721463 4.621172 2.691883 0.000000 10 C 4.924791 2.424963 1.367449 4.049153 0.000000 11 C 4.615328 1.368094 2.432578 4.859652 1.431614 12 H 4.921200 3.902645 1.089032 2.445442 2.142544 13 H 6.006629 3.396073 2.143176 4.758820 1.090315 14 H 5.562486 2.145829 3.400461 5.921816 2.173198 15 S 3.086117 4.229955 3.727417 2.704437 4.648456 16 O 2.135903 3.596591 4.137311 3.653375 4.807275 17 H 1.825229 2.722670 4.612317 4.972662 4.857568 18 H 2.126849 4.216410 3.421710 1.789945 4.596859 19 O 4.363719 4.563884 3.651362 3.106036 4.429848 11 12 13 14 15 11 C 0.000000 12 H 3.428681 0.000000 13 H 2.172657 2.489658 0.000000 14 H 1.087584 4.306638 2.469805 0.000000 15 S 4.867896 4.058395 5.528381 5.841941 0.000000 16 O 4.586433 4.782279 5.815930 5.496096 1.514333 17 H 4.072674 5.552115 5.922773 4.790758 3.681084 18 H 4.926257 3.681005 5.541785 6.006520 2.545122 19 O 4.846259 3.814204 5.104907 5.718090 1.435961 16 17 18 19 16 O 0.000000 17 H 2.291128 0.000000 18 H 2.777569 3.717963 0.000000 19 O 2.664678 4.675488 3.646263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025883 0.8280720 0.6989518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8772746553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166522191465E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028973015 -0.013185852 -0.016753072 2 6 -0.001125093 -0.006457201 -0.003762067 3 6 -0.003279442 0.000034723 -0.005424848 4 6 0.016425582 0.000964986 -0.016698584 5 1 0.000202091 -0.000047577 0.000127204 6 1 -0.001389424 0.000733936 0.000834890 7 6 0.003286574 0.000459693 0.003038756 8 6 0.001496915 0.002068212 0.002144926 9 1 0.000403739 0.000015640 -0.000822476 10 6 -0.001782710 0.002343750 -0.000837329 11 6 -0.000450094 -0.002274879 0.001431228 12 1 0.000033004 0.000100379 0.000013802 13 1 0.000088452 -0.000017707 -0.000000837 14 1 0.000073588 0.000151246 0.000031271 15 16 -0.011041779 -0.004644665 0.021613940 16 8 -0.029518737 0.019769820 0.014933155 17 1 0.001648394 -0.001034655 -0.001413745 18 1 -0.000822307 -0.000443471 0.000758546 19 8 -0.003221769 0.001463622 0.000785240 ------------------------------------------------------------------- Cartesian Forces: Max 0.029518737 RMS 0.008490809 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 = 0.000003302 at pt 27 Maximum DWI gradient std dev = 0.004624377 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59413 # 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 0.219761 1.968151 0.462937 2 6 0 -0.804093 0.975899 0.356057 3 6 0 -0.542142 -0.322918 0.874859 4 6 0 0.718042 -0.608589 1.478609 5 1 0 -2.137756 2.178759 -0.872929 6 1 0 0.792471 2.078911 1.383857 7 6 0 -1.960542 1.183170 -0.466942 8 6 0 -1.463034 -1.383222 0.570028 9 1 0 0.902128 -1.618914 1.829970 10 6 0 -2.563420 -1.151263 -0.213294 11 6 0 -2.820924 0.150769 -0.740018 12 1 0 -1.254616 -2.377620 0.961894 13 1 0 -3.258275 -1.956322 -0.453659 14 1 0 -3.700614 0.298612 -1.362286 15 16 0 1.999257 -0.273411 -0.227271 16 8 0 1.617537 1.199244 -0.374782 17 1 0 0.138423 2.883892 -0.118495 18 1 0 1.167929 0.119871 2.147582 19 8 0 1.763766 -1.363185 -1.134694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429778 0.000000 3 C 2.449321 1.422919 0.000000 4 C 2.814154 2.467310 1.426249 0.000000 5 H 2.717863 2.176220 3.443709 4.631914 0.000000 6 H 1.090118 2.195911 2.794468 2.690199 3.699903 7 C 2.496916 1.434455 2.465885 3.764357 1.089691 8 C 3.751663 2.458747 1.437084 2.486497 3.901934 9 H 3.898902 3.437537 2.162812 1.085402 5.564969 10 C 4.234871 2.818547 2.440451 3.731625 3.421309 11 C 3.741089 2.439227 2.832853 4.245376 2.144091 12 H 4.616110 3.437455 2.176464 2.699601 4.990701 13 H 5.323380 3.908525 3.436619 4.621812 4.304677 14 H 4.635531 3.435296 3.920085 5.330875 2.493381 15 S 2.944078 3.124071 2.770533 2.159603 4.852307 16 O 1.801879 2.539350 2.922806 2.740878 3.912777 17 H 1.087778 2.180361 3.425427 3.883829 2.499475 18 H 2.674545 2.798431 2.177206 1.086543 4.928494 19 O 4.004271 3.779888 3.230739 2.914156 5.275961 6 7 8 9 10 6 H 0.000000 7 C 3.436115 0.000000 8 C 4.211411 2.812329 0.000000 9 H 3.726251 4.617614 2.690167 0.000000 10 C 4.924116 2.424331 1.370492 4.050142 0.000000 11 C 4.613589 1.371379 2.431711 4.857750 1.427948 12 H 4.922325 3.901171 1.088955 2.445555 2.144291 13 H 6.005673 3.397161 2.144591 4.757916 1.090284 14 H 5.558649 2.147542 3.401348 5.920527 2.171527 15 S 3.096043 4.226000 3.722207 2.691898 4.646379 16 O 2.132454 3.579301 4.129372 3.648939 4.799100 17 H 1.825605 2.723880 4.609446 4.965382 4.857100 18 H 2.135903 4.213510 3.416128 1.787428 4.594832 19 O 4.374304 4.560733 3.649481 3.097911 4.429269 11 12 13 14 15 11 C 0.000000 12 H 3.426745 0.000000 13 H 2.170970 2.489162 0.000000 14 H 1.087625 4.306616 2.471031 0.000000 15 S 4.865901 4.053333 5.524951 5.839863 0.000000 16 O 4.575220 4.778067 5.808387 5.483524 1.528457 17 H 4.076026 5.548992 5.922632 4.792588 3.666483 18 H 4.924443 3.675873 5.537897 6.004484 2.546704 19 O 4.844297 3.812531 5.102599 5.716014 1.437526 16 17 18 19 16 O 0.000000 17 H 2.256435 0.000000 18 H 2.780200 3.719516 0.000000 19 O 2.676732 4.659621 3.650728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086977 0.8305322 0.7002025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1290763405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215983921153E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034233947 -0.015899159 -0.019912049 2 6 -0.001071955 -0.007000241 -0.004796700 3 6 -0.003542476 -0.000573435 -0.006243566 4 6 0.018864320 0.001079339 -0.019432098 5 1 0.000227895 -0.000050153 0.000143276 6 1 -0.001653824 0.000894731 0.000844439 7 6 0.003719794 0.000675927 0.003666055 8 6 0.001691032 0.002322877 0.002579433 9 1 0.000494366 0.000007046 -0.000986256 10 6 -0.002195344 0.002711980 -0.000950279 11 6 -0.000565533 -0.002679025 0.001740727 12 1 0.000022896 0.000102316 0.000011649 13 1 0.000107914 -0.000029396 -0.000008202 14 1 0.000096573 0.000179055 0.000022664 15 16 -0.012585407 -0.006019835 0.025569025 16 8 -0.034827308 0.024262111 0.017554961 17 1 0.001816766 -0.001149332 -0.001547922 18 1 -0.000924966 -0.000530410 0.000801587 19 8 -0.003908689 0.001695603 0.000943254 ------------------------------------------------------------------- Cartesian Forces: Max 0.034827308 RMS 0.010033941 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 = 0.000005442 at pt 28 Maximum DWI gradient std dev = 0.003863997 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # 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 0.239710 1.958792 0.451191 2 6 0 -0.804641 0.971908 0.353155 3 6 0 -0.544131 -0.323377 0.871217 4 6 0 0.728929 -0.608018 1.467305 5 1 0 -2.136233 2.178458 -0.871963 6 1 0 0.781570 2.085300 1.390191 7 6 0 -1.958400 1.183604 -0.464782 8 6 0 -1.462067 -1.381906 0.571547 9 1 0 0.905678 -1.618934 1.823018 10 6 0 -2.564723 -1.149690 -0.213830 11 6 0 -2.821262 0.149214 -0.738980 12 1 0 -1.254537 -2.376984 0.961973 13 1 0 -3.257546 -1.956565 -0.453732 14 1 0 -3.699912 0.299864 -1.362148 15 16 0 1.996527 -0.274767 -0.221639 16 8 0 1.602289 1.210025 -0.367115 17 1 0 0.150672 2.876080 -0.128948 18 1 0 1.161852 0.116403 2.153046 19 8 0 1.762023 -1.362425 -1.134270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440215 0.000000 3 C 2.449312 1.419161 0.000000 4 C 2.803630 2.467657 1.434232 0.000000 5 H 2.728387 2.174814 3.439862 4.630959 0.000000 6 H 1.091484 2.197988 2.797954 2.694937 3.693183 7 C 2.504318 1.430033 2.460903 3.763589 1.089568 8 C 3.751106 2.453639 1.432791 2.490330 3.900567 9 H 3.889158 3.434844 2.164795 1.086151 5.562045 10 C 4.239075 2.814345 2.437809 3.737347 3.419549 11 C 3.749750 2.436461 2.828675 4.247934 2.145875 12 H 4.614394 3.433387 2.174906 2.705317 4.989265 13 H 5.327261 3.904326 3.432989 4.626115 4.304727 14 H 4.643367 3.431691 3.916032 5.333356 2.492888 15 S 2.920256 3.119475 2.766160 2.137848 4.849839 16 O 1.756958 2.523648 2.914088 2.726378 3.894776 17 H 1.088993 2.184243 3.423392 3.875739 2.503734 18 H 2.672275 2.799748 2.178731 1.087405 4.927486 19 O 3.982663 3.774824 3.227993 2.899069 5.272860 6 7 8 9 10 6 H 0.000000 7 C 3.429492 0.000000 8 C 4.210179 2.811079 0.000000 9 H 3.731501 4.614238 2.688601 0.000000 10 C 4.922979 2.423812 1.373533 4.051250 0.000000 11 C 4.611095 1.374655 2.430889 4.855951 1.424341 12 H 4.923524 3.899851 1.088890 2.445929 2.146008 13 H 6.004264 3.398318 2.145968 4.757102 1.090231 14 H 5.553993 2.149215 3.402276 5.919335 2.169907 15 S 3.105485 4.222251 3.717092 2.679060 4.644411 16 O 2.127866 3.562126 4.121828 3.644854 4.791214 17 H 1.825144 2.724967 4.606742 4.958363 4.856686 18 H 2.145488 4.210453 3.410428 1.784920 4.592652 19 O 4.384176 4.557633 3.647594 3.089446 4.428678 11 12 13 14 15 11 C 0.000000 12 H 3.424842 0.000000 13 H 2.169335 2.488577 0.000000 14 H 1.087686 4.306613 2.472323 0.000000 15 S 4.863999 4.048417 5.521557 5.837840 0.000000 16 O 4.564143 4.774365 5.801102 5.470997 1.543111 17 H 4.079256 5.546117 5.922491 4.794233 3.652891 18 H 4.922406 3.670773 5.533857 6.002249 2.547317 19 O 4.842293 3.810932 5.100216 5.713830 1.439057 16 17 18 19 16 O 0.000000 17 H 2.222534 0.000000 18 H 2.782302 3.720994 0.000000 19 O 2.689151 4.644572 3.654255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146696 0.8329701 0.7013995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3826736545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 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) = -0.272385352886E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037734407 -0.018044674 -0.022227215 2 6 -0.000643687 -0.007020222 -0.005770186 3 6 -0.003332998 -0.001340272 -0.006767629 4 6 0.020344055 0.001076017 -0.021457263 5 1 0.000242318 -0.000045542 0.000156114 6 1 -0.001821440 0.000989979 0.000731288 7 6 0.003941326 0.000878413 0.004098612 8 6 0.001740905 0.002394065 0.002886433 9 1 0.000598047 -0.000011607 -0.001149024 10 6 -0.002503818 0.002905124 -0.000938536 11 6 -0.000644193 -0.002849864 0.002012250 12 1 0.000001579 0.000094345 0.000014299 13 1 0.000118429 -0.000038667 -0.000011557 14 1 0.000115385 0.000203657 0.000018024 15 16 -0.013783917 -0.007030390 0.028810098 16 8 -0.038529903 0.027602078 0.019322019 17 1 0.001888423 -0.001209217 -0.001608974 18 1 -0.000948198 -0.000601635 0.000744107 19 8 -0.004516721 0.002048414 0.001137139 ------------------------------------------------------------------- Cartesian Forces: Max 0.038529903 RMS 0.011137325 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 = 0.000006600 at pt 28 Maximum DWI gradient std dev = 0.003245273 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12560 # 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 0.259529 1.949184 0.439348 2 6 0 -0.804839 0.968312 0.349986 3 6 0 -0.545753 -0.324222 0.867637 4 6 0 0.739555 -0.607519 1.455951 5 1 0 -2.134762 2.178226 -0.870990 6 1 0 0.770671 2.091607 1.394994 7 6 0 -1.956348 1.184102 -0.462608 8 6 0 -1.461178 -1.380693 0.573080 9 1 0 0.909633 -1.619100 1.815584 10 6 0 -2.566062 -1.148175 -0.214289 11 6 0 -2.821604 0.147746 -0.737887 12 1 0 -1.254623 -2.376468 0.962084 13 1 0 -3.256834 -1.956829 -0.453804 14 1 0 -3.699169 0.301166 -1.362033 15 16 0 1.993792 -0.276180 -0.215857 16 8 0 1.587055 1.221056 -0.359502 17 1 0 0.162184 2.868611 -0.138801 18 1 0 1.156288 0.112780 2.157476 19 8 0 1.760187 -1.361555 -1.133793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450164 0.000000 3 C 2.449548 1.416239 0.000000 4 C 2.792962 2.468107 1.441661 0.000000 5 H 2.738992 2.173332 3.436572 4.629982 0.000000 6 H 1.093073 2.199105 2.801304 2.699993 3.685611 7 C 2.511770 1.425780 2.456497 3.762801 1.089445 8 C 3.750573 2.449158 1.428600 2.494091 3.899353 9 H 3.879345 3.432506 2.166440 1.086996 5.559291 10 C 4.243211 2.810663 2.435387 3.742875 3.417927 11 C 3.758250 2.433955 2.824883 4.250318 2.147631 12 H 4.612718 3.429944 2.173276 2.711057 4.987990 13 H 5.330991 3.900616 3.429515 4.630219 4.304855 14 H 4.651045 3.428299 3.912361 5.335636 2.492357 15 S 2.896412 3.114687 2.761441 2.116091 4.847501 16 O 1.711916 2.507671 2.905620 2.712529 3.876819 17 H 1.090449 2.187506 3.421736 3.867825 2.507727 18 H 2.669929 2.800888 2.179816 1.088409 4.926326 19 O 3.960775 3.769515 3.224770 2.883927 5.269701 6 7 8 9 10 6 H 0.000000 7 C 3.422117 0.000000 8 C 4.208747 2.809985 0.000000 9 H 3.737051 4.611069 2.687267 0.000000 10 C 4.921358 2.423413 1.376510 4.052482 0.000000 11 C 4.607843 1.377854 2.430127 4.854286 1.420869 12 H 4.924725 3.898695 1.088833 2.446645 2.147656 13 H 6.002390 3.399528 2.147278 4.756431 1.090163 14 H 5.548544 2.150805 3.403221 5.918254 2.168373 15 S 3.114045 4.218639 3.712033 2.665631 4.642482 16 O 2.121933 3.545096 4.114673 3.640932 4.783589 17 H 1.823874 2.725913 4.604200 4.951551 4.856294 18 H 2.155420 4.207265 3.404688 1.782453 4.590333 19 O 4.392975 4.554502 3.645679 3.080357 4.428029 11 12 13 14 15 11 C 0.000000 12 H 3.423008 0.000000 13 H 2.167801 2.487908 0.000000 14 H 1.087757 4.306628 2.473678 0.000000 15 S 4.862126 4.043631 5.518176 5.835824 0.000000 16 O 4.553180 4.771153 5.794058 5.458519 1.558134 17 H 4.082279 5.543477 5.922312 4.795635 3.640115 18 H 4.920160 3.665761 5.529711 5.999824 2.546648 19 O 4.840200 3.809439 5.097767 5.711506 1.440562 16 17 18 19 16 O 0.000000 17 H 2.189385 0.000000 18 H 2.783706 3.722329 0.000000 19 O 2.701737 4.630112 3.656612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206076 0.8354167 0.7025624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6427396674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.333057071383E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039119821 -0.019353987 -0.023485501 2 6 0.000111912 -0.006653170 -0.006608563 3 6 -0.002705623 -0.002131169 -0.007042440 4 6 0.020884448 0.000945126 -0.022739048 5 1 0.000245128 -0.000034366 0.000167914 6 1 -0.001876870 0.001011896 0.000525679 7 6 0.003961141 0.001041676 0.004312429 8 6 0.001648249 0.002284878 0.003048876 9 1 0.000705794 -0.000039617 -0.001299553 10 6 -0.002687334 0.002923779 -0.000797572 11 6 -0.000680688 -0.002773769 0.002238774 12 1 -0.000029243 0.000078701 0.000023481 13 1 0.000117939 -0.000043384 -0.000009257 14 1 0.000127693 0.000224234 0.000020327 15 16 -0.014628539 -0.007598069 0.031246680 16 8 -0.040245247 0.029448925 0.020029908 17 1 0.001856823 -0.001210112 -0.001601934 18 1 -0.000895711 -0.000652945 0.000605178 19 8 -0.005029692 0.002531372 0.001364623 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245247 RMS 0.011719112 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002859580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39133 # 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 0.279064 1.939370 0.427417 2 6 0 -0.804590 0.965054 0.346507 3 6 0 -0.546934 -0.325439 0.864050 4 6 0 0.750006 -0.607124 1.444380 5 1 0 -2.133335 2.178080 -0.869963 6 1 0 0.759937 2.097707 1.398214 7 6 0 -1.954377 1.184657 -0.460429 8 6 0 -1.460387 -1.379600 0.574624 9 1 0 0.914134 -1.619457 1.807468 10 6 0 -2.567432 -1.146724 -0.214636 11 6 0 -2.821947 0.146405 -0.736715 12 1 0 -1.254910 -2.376071 0.962270 13 1 0 -3.256173 -1.957095 -0.453840 14 1 0 -3.698396 0.302551 -1.361884 15 16 0 1.990991 -0.277628 -0.209818 16 8 0 1.571905 1.232242 -0.352002 17 1 0 0.172953 2.861457 -0.148195 18 1 0 1.151339 0.108969 2.160782 19 8 0 1.758215 -1.360500 -1.133236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459502 0.000000 3 C 2.449956 1.414075 0.000000 4 C 2.782200 2.468570 1.448511 0.000000 5 H 2.749518 2.171819 3.433814 4.628953 0.000000 6 H 1.094877 2.199258 2.804439 2.705243 3.677243 7 C 2.519152 1.421753 2.452658 3.761977 1.089327 8 C 3.750056 2.445303 1.424577 2.497806 3.898304 9 H 3.869510 3.430469 2.167774 1.087929 5.556708 10 C 4.247205 2.807508 2.433204 3.748186 3.416462 11 C 3.766457 2.431725 2.821483 4.252509 2.149335 12 H 4.611093 3.427108 2.171628 2.716853 4.986883 13 H 5.334506 3.897405 3.426238 4.634127 4.305066 14 H 4.658429 3.425145 3.909074 5.337688 2.491788 15 S 2.872602 3.109507 2.756183 2.094035 4.845241 16 O 1.667022 2.491392 2.897349 2.699217 3.858977 17 H 1.092169 2.190129 3.420407 3.860096 2.511358 18 H 2.667543 2.801809 2.180449 1.089536 4.925010 19 O 3.938613 3.763750 3.220903 2.868478 5.266405 6 7 8 9 10 6 H 0.000000 7 C 3.414047 0.000000 8 C 4.207113 2.809052 0.000000 9 H 3.742803 4.608120 2.686222 0.000000 10 C 4.919248 2.423136 1.379388 4.053848 0.000000 11 C 4.603845 1.380934 2.429434 4.852777 1.417578 12 H 4.925885 3.897706 1.088782 2.447769 2.149213 13 H 6.000055 3.400782 2.148508 4.755941 1.090084 14 H 5.542333 2.152285 3.404171 5.917292 2.166946 15 S 3.121455 4.215093 3.706980 2.651333 4.640536 16 O 2.114611 3.528270 4.107937 3.637054 4.776239 17 H 1.821880 2.726662 4.601829 4.944953 4.855888 18 H 2.165591 4.203966 3.398948 1.780043 4.587879 19 O 4.400454 4.551245 3.643701 3.070387 4.427274 11 12 13 14 15 11 C 0.000000 12 H 3.421264 0.000000 13 H 2.166399 2.487160 0.000000 14 H 1.087833 4.306662 2.475097 0.000000 15 S 4.860226 4.038951 5.514787 5.833780 0.000000 16 O 4.542354 4.768450 5.787277 5.446123 1.573390 17 H 4.085008 5.541086 5.922058 4.796705 3.628073 18 H 4.917712 3.660859 5.525489 5.997214 2.544449 19 O 4.837962 3.808077 5.095252 5.708995 1.442046 16 17 18 19 16 O 0.000000 17 H 2.157069 0.000000 18 H 2.784368 3.723548 0.000000 19 O 2.714286 4.616090 3.657622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266094 0.8379000 0.7037056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9129134007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 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) = -0.395051385055E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038237909 -0.019589589 -0.023556010 2 6 0.001071148 -0.006078221 -0.007265331 3 6 -0.001779088 -0.002834629 -0.007146591 4 6 0.020607730 0.000687920 -0.023301241 5 1 0.000237168 -0.000018069 0.000180752 6 1 -0.001825247 0.000967495 0.000272996 7 6 0.003815297 0.001149520 0.004316304 8 6 0.001439805 0.002023204 0.003072036 9 1 0.000805745 -0.000076193 -0.001425973 10 6 -0.002747919 0.002796691 -0.000541770 11 6 -0.000677832 -0.002479690 0.002421393 12 1 -0.000066634 0.000058214 0.000040060 13 1 0.000105677 -0.000041953 -0.000000300 14 1 0.000131937 0.000240259 0.000031360 15 16 -0.015095716 -0.007741156 0.032859460 16 8 -0.039751100 0.029641738 0.019548066 17 1 0.001722095 -0.001149915 -0.001534985 18 1 -0.000782846 -0.000684705 0.000414301 19 8 -0.005448129 0.003129079 0.001615472 ------------------------------------------------------------------- Cartesian Forces: Max 0.039751100 RMS 0.011747291 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= -0.0023936963 Current lowest Hessian eigenvalue = 0.0002632134 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65706 # 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 0.298108 1.929467 0.415437 2 6 0 -0.803812 0.962036 0.342644 3 6 0 -0.547612 -0.327023 0.860342 4 6 0 0.760420 -0.606880 1.432373 5 1 0 -2.131945 2.178039 -0.868819 6 1 0 0.749455 2.103538 1.399869 7 6 0 -1.952464 1.185266 -0.458239 8 6 0 -1.459705 -1.378643 0.576190 9 1 0 0.919322 -1.620071 1.798442 10 6 0 -2.568842 -1.145330 -0.214834 11 6 0 -2.822289 0.145228 -0.735427 12 1 0 -1.255445 -2.375797 0.962588 13 1 0 -3.255603 -1.957334 -0.453798 14 1 0 -3.697606 0.304059 -1.361635 15 16 0 1.988061 -0.279108 -0.203377 16 8 0 1.556962 1.243491 -0.344717 17 1 0 0.182894 2.854640 -0.157259 18 1 0 1.147076 0.104895 2.162905 19 8 0 1.756043 -1.359165 -1.132564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468144 0.000000 3 C 2.450496 1.412559 0.000000 4 C 2.771452 2.468973 1.454815 0.000000 5 H 2.759757 2.170310 3.431537 4.627855 0.000000 6 H 1.096869 2.198497 2.807329 2.710635 3.668101 7 C 2.526305 1.417973 2.449343 3.761109 1.089215 8 C 3.749579 2.442032 1.420761 2.501525 3.897429 9 H 3.859770 3.428675 2.168848 1.088950 5.554292 10 C 4.251002 2.804836 2.431255 3.753293 3.415166 11 C 3.774237 2.429745 2.818449 4.254507 2.150974 12 H 4.609576 3.424825 2.170013 2.722769 4.985953 13 H 5.337757 3.894653 3.423170 4.637867 4.305365 14 H 4.665369 3.422214 3.906138 5.339503 2.491178 15 S 2.848978 3.103729 2.750169 2.071283 4.843020 16 O 1.622686 2.474861 2.889276 2.686336 3.841367 17 H 1.094166 2.192132 3.419376 3.852608 2.514476 18 H 2.665231 2.802500 2.180640 1.090782 4.923542 19 O 3.916246 3.757269 3.216181 2.852385 5.262873 6 7 8 9 10 6 H 0.000000 7 C 3.405313 0.000000 8 C 4.205285 2.808288 0.000000 9 H 3.748730 4.605397 2.685509 0.000000 10 C 4.916656 2.422982 1.382150 4.055361 0.000000 11 C 4.599111 1.383874 2.428818 4.851435 1.414493 12 H 4.926994 3.896890 1.088733 2.449364 2.150671 13 H 5.997271 3.402077 2.149653 4.755664 1.089998 14 H 5.535376 2.153642 3.405122 5.916451 2.165638 15 S 3.127547 4.211542 3.701864 2.635842 4.638517 16 O 2.106022 3.511744 4.101700 3.633139 4.769234 17 H 1.819284 2.727115 4.599649 4.938636 4.855422 18 H 2.175982 4.200565 3.393208 1.777699 4.585276 19 O 4.406445 4.547732 3.641601 3.059244 4.426352 11 12 13 14 15 11 C 0.000000 12 H 3.419623 0.000000 13 H 2.165143 2.486342 0.000000 14 H 1.087908 4.306715 2.476577 0.000000 15 S 4.858251 4.034340 5.511367 5.831677 0.000000 16 O 4.531741 4.766332 5.780827 5.433889 1.588752 17 H 4.087336 5.538984 5.921680 4.797319 3.616785 18 H 4.915060 3.656050 5.521188 5.994414 2.540473 19 O 4.835498 3.806870 5.092655 5.706232 1.443518 16 17 18 19 16 O 0.000000 17 H 2.125795 0.000000 18 H 2.784344 3.724769 0.000000 19 O 2.726565 4.602409 3.657107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327759 0.8404494 0.7048388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1961235513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 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) = -0.455342316026E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035048659 -0.018554499 -0.022357758 2 6 0.002082552 -0.005449541 -0.007711005 3 6 -0.000679555 -0.003382560 -0.007154288 4 6 0.019645720 0.000310887 -0.023172016 5 1 0.000219457 0.000001776 0.000196230 6 1 -0.001683683 0.000871921 0.000020407 7 6 0.003541484 0.001191089 0.004130098 8 6 0.001151490 0.001645135 0.002969101 9 1 0.000885332 -0.000120546 -0.001517410 10 6 -0.002698344 0.002561634 -0.000191903 11 6 -0.000643537 -0.002014743 0.002563330 12 1 -0.000107286 0.000035738 0.000064233 13 1 0.000081445 -0.000033163 0.000016272 14 1 0.000126918 0.000251225 0.000052191 15 16 -0.015127522 -0.007525744 0.033641532 16 8 -0.036922303 0.028128429 0.017793369 17 1 0.001489510 -0.001028542 -0.001416625 18 1 -0.000628931 -0.000700126 0.000201465 19 8 -0.005781406 0.003811631 0.001872778 ------------------------------------------------------------------- Cartesian Forces: Max 0.036922303 RMS 0.011218541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002560854 at pt 71 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92277 # 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 0.316338 1.919688 0.403482 2 6 0 -0.802416 0.959120 0.338274 3 6 0 -0.547702 -0.329002 0.856338 4 6 0 0.770995 -0.606857 1.419623 5 1 0 -2.130585 2.178134 -0.867463 6 1 0 0.739233 2.109099 1.400020 7 6 0 -1.950577 1.185927 -0.456022 8 6 0 -1.459144 -1.377844 0.577795 9 1 0 0.925372 -1.621051 1.788189 10 6 0 -2.570315 -1.143974 -0.214831 11 6 0 -2.822633 0.144251 -0.733963 12 1 0 -1.256295 -2.375648 0.963119 13 1 0 -3.255188 -1.957506 -0.453612 14 1 0 -3.696822 0.305748 -1.361193 15 16 0 1.984933 -0.280635 -0.196321 16 8 0 1.542443 1.254697 -0.337825 17 1 0 0.191822 2.848235 -0.166122 18 1 0 1.143562 0.100412 2.163777 19 8 0 1.753565 -1.357421 -1.131731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475992 0.000000 3 C 2.451173 1.411569 0.000000 4 C 2.760921 2.469256 1.460635 0.000000 5 H 2.769391 2.168831 3.429685 4.626673 0.000000 6 H 1.099001 2.196916 2.810005 2.716212 3.658155 7 C 2.532994 1.414433 2.446499 3.760196 1.089111 8 C 3.749191 2.439275 1.417174 2.505317 3.896740 9 H 3.850346 3.427067 2.169719 1.090074 5.552041 10 C 4.254539 2.802569 2.429516 3.758230 3.414043 11 C 3.781415 2.427958 2.815731 4.256320 2.152541 12 H 4.608283 3.423027 2.168471 2.728905 4.985212 13 H 5.340696 3.892284 3.420303 4.641488 4.305754 14 H 4.671653 3.419455 3.903500 5.341084 2.490522 15 S 2.825844 3.097111 2.743113 2.047276 4.840812 16 O 1.579582 2.458218 2.881463 2.673787 3.824184 17 H 1.096428 2.193554 3.418648 3.845477 2.516841 18 H 2.663213 2.802976 2.180405 1.092154 4.921929 19 O 3.893834 3.749708 3.210279 2.835171 5.258955 6 7 8 9 10 6 H 0.000000 7 C 3.395912 0.000000 8 C 4.203294 2.807704 0.000000 9 H 3.754908 4.602900 2.685167 0.000000 10 C 4.913586 2.422949 1.384793 4.057034 0.000000 11 C 4.593626 1.386658 2.428289 4.850266 1.411625 12 H 4.928079 3.896254 1.088685 2.451496 2.152030 13 H 5.994049 3.403407 2.150717 4.755623 1.089909 14 H 5.527654 2.154860 3.406077 5.915728 2.164453 15 S 3.132235 4.207908 3.696591 2.618713 4.636375 16 O 2.096485 3.495695 4.096114 3.629137 4.762722 17 H 1.816255 2.727120 4.597700 4.932742 4.854843 18 H 2.186694 4.197069 3.387426 1.775417 4.582484 19 O 4.410826 4.543772 3.639284 3.046528 4.425178 11 12 13 14 15 11 C 0.000000 12 H 3.418098 0.000000 13 H 2.164043 2.485465 0.000000 14 H 1.087982 4.306794 2.478116 0.000000 15 S 4.856159 4.029756 5.507899 5.829503 0.000000 16 O 4.521493 4.764955 5.774851 5.421963 1.604078 17 H 4.089121 5.537254 5.921121 4.797290 3.606382 18 H 4.912181 3.651269 5.516770 5.991402 2.534396 19 O 4.832683 3.805843 5.089946 5.703113 1.444988 16 17 18 19 16 O 0.000000 17 H 2.095954 0.000000 18 H 2.783791 3.726228 0.000000 19 O 2.738251 4.589007 3.654826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392246 0.8430995 0.7059669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4947101807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 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) = -0.510963393107E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029618627 -0.016124698 -0.019867689 2 6 0.002993198 -0.004869026 -0.007918555 3 6 0.000482246 -0.003745801 -0.007118953 4 6 0.018088484 -0.000178601 -0.022344173 5 1 0.000192609 0.000023672 0.000215288 6 1 -0.001474251 0.000743727 -0.000190908 7 6 0.003164767 0.001156846 0.003770371 8 6 0.000819859 0.001185333 0.002750836 9 1 0.000931352 -0.000172336 -0.001563143 10 6 -0.002554405 0.002255024 0.000231840 11 6 -0.000589728 -0.001430986 0.002665302 12 1 -0.000147817 0.000013773 0.000095672 13 1 0.000044966 -0.000016043 0.000041986 14 1 0.000111114 0.000256292 0.000083589 15 16 -0.014619432 -0.007028269 0.033553129 16 8 -0.031736394 0.024944926 0.014743952 17 1 0.001169882 -0.000849349 -0.001254366 18 1 -0.000453800 -0.000703839 -0.000006243 19 8 -0.006041276 0.004539357 0.002112065 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553129 RMS 0.010159411 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002788347 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18844 # 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 0.333196 1.910425 0.391705 2 6 0 -0.800284 0.956116 0.333190 3 6 0 -0.547055 -0.331461 0.851756 4 6 0 0.781992 -0.607181 1.405705 5 1 0 -2.129258 2.178413 -0.865738 6 1 0 0.729211 2.114454 1.398746 7 6 0 -1.948681 1.186638 -0.453756 8 6 0 -1.458717 -1.377238 0.579465 9 1 0 0.932520 -1.622596 1.776227 10 6 0 -2.571892 -1.142625 -0.214533 11 6 0 -2.822993 0.143528 -0.732225 12 1 0 -1.257574 -2.375636 0.963998 13 1 0 -3.255039 -1.957534 -0.453153 14 1 0 -3.696092 0.307706 -1.360399 15 16 0 1.981531 -0.282246 -0.188325 16 8 0 1.528753 1.265699 -0.331648 17 1 0 0.199378 2.842407 -0.174921 18 1 0 1.140876 0.095247 2.163288 19 8 0 1.750598 -1.355057 -1.130666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482872 0.000000 3 C 2.452049 1.410989 0.000000 4 C 2.750992 2.469369 1.466031 0.000000 5 H 2.777888 2.167397 3.428210 4.625405 0.000000 6 H 1.101176 2.194656 2.812571 2.722156 3.647304 7 C 2.538826 1.411113 2.444083 3.759249 1.089017 8 C 3.748992 2.436950 1.413831 2.509270 3.896267 9 H 3.841657 3.425598 2.170442 1.091335 5.549967 10 C 4.257720 2.800591 2.427947 3.763032 3.413105 11 C 3.787701 2.426264 2.813273 4.257960 2.154032 12 H 4.607429 3.421638 2.167046 2.735392 4.984690 13 H 5.343251 3.890182 3.417613 4.645043 4.306236 14 H 4.676937 3.416780 3.901103 5.342433 2.489820 15 S 2.803792 3.089339 2.734582 2.021239 4.838628 16 O 1.538917 2.441776 2.874082 2.661528 3.807801 17 H 1.098891 2.194447 3.418285 3.838942 2.518068 18 H 2.661903 2.803294 2.179749 1.093679 4.920199 19 O 3.871694 3.740508 3.202648 2.816148 5.254416 6 7 8 9 10 6 H 0.000000 7 C 3.385811 0.000000 8 C 4.201210 2.807324 0.000000 9 H 3.761565 4.600645 2.685229 0.000000 10 C 4.910043 2.423032 1.387313 4.058868 0.000000 11 C 4.587346 1.389260 2.427861 4.849268 1.408987 12 H 4.929223 3.895825 1.088634 2.454241 2.153297 13 H 5.990399 3.404760 2.151701 4.755836 1.089819 14 H 5.519106 2.155915 3.407045 5.915111 2.163398 15 S 3.135486 4.204122 3.691045 2.599312 4.634070 16 O 2.086604 3.480475 4.091482 3.625035 4.756999 17 H 1.813027 2.726441 4.596062 4.927548 4.854070 18 H 2.197997 4.193496 3.381506 1.773192 4.579411 19 O 4.413464 4.539062 3.636584 3.031642 4.423613 11 12 13 14 15 11 C 0.000000 12 H 3.416708 0.000000 13 H 2.163101 2.484551 0.000000 14 H 1.088053 4.306915 2.479705 0.000000 15 S 4.853923 4.025163 5.504398 5.827281 0.000000 16 O 4.511920 4.764624 5.769633 5.410646 1.619162 17 H 4.090143 5.536048 5.920292 4.796328 3.597181 18 H 4.909030 3.646385 5.512145 5.988135 2.525724 19 O 4.829311 3.805036 5.087082 5.699473 1.446465 16 17 18 19 16 O 0.000000 17 H 2.068286 0.000000 18 H 2.783004 3.728341 0.000000 19 O 2.748820 4.575854 3.650380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460996 0.8458914 0.7070866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8098211044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 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) = -0.559241413858E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022252285 -0.012343407 -0.016199869 2 6 0.003656780 -0.004380910 -0.007849712 3 6 0.001604681 -0.003919716 -0.007068003 4 6 0.015962484 -0.000774900 -0.020741851 5 1 0.000156460 0.000046002 0.000237597 6 1 -0.001219720 0.000602774 -0.000330339 7 6 0.002693612 0.001037057 0.003245005 8 6 0.000481870 0.000674930 0.002419913 9 1 0.000928129 -0.000231813 -0.001550023 10 6 -0.002333358 0.001909022 0.000710352 11 6 -0.000535305 -0.000785533 0.002721631 12 1 -0.000184489 -0.000005581 0.000133076 13 1 -0.000004485 0.000010127 0.000079512 14 1 0.000082033 0.000253778 0.000126200 15 16 -0.013407162 -0.006308352 0.032480329 16 8 -0.024403796 0.020280972 0.010527796 17 1 0.000784279 -0.000622995 -0.001055765 18 1 -0.000278252 -0.000700694 -0.000182235 19 8 -0.006236047 0.005259238 0.002296386 ------------------------------------------------------------------- Cartesian Forces: Max 0.032480329 RMS 0.008658468 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003421143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45398 # 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 0.347647 1.902410 0.380419 2 6 0 -0.797257 0.952769 0.327090 3 6 0 -0.545408 -0.334571 0.846141 4 6 0 0.793661 -0.608100 1.390125 5 1 0 -2.128009 2.178962 -0.863387 6 1 0 0.719312 2.119746 1.396138 7 6 0 -1.946757 1.187382 -0.451443 8 6 0 -1.458449 -1.376908 0.581217 9 1 0 0.941011 -1.625086 1.761895 10 6 0 -2.573643 -1.141240 -0.213767 11 6 0 -2.823405 0.143151 -0.730053 12 1 0 -1.259466 -2.375789 0.965458 13 1 0 -3.255393 -1.957274 -0.452152 14 1 0 -3.695549 0.310056 -1.358955 15 16 0 1.977822 -0.283991 -0.178928 16 8 0 1.516693 1.276182 -0.326779 17 1 0 0.204893 2.837482 -0.183768 18 1 0 1.139126 0.088916 2.161297 19 8 0 1.746829 -1.351724 -1.129270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488444 0.000000 3 C 2.453269 1.410703 0.000000 4 C 2.742462 2.469286 1.471000 0.000000 5 H 2.784314 2.166031 3.427092 4.624088 0.000000 6 H 1.103202 2.191958 2.815259 2.728866 3.635409 7 C 2.543137 1.408016 2.442098 3.758327 1.088936 8 C 3.749164 2.434985 1.410779 2.513443 3.896076 9 H 3.834551 3.424262 2.171054 1.092787 5.548132 10 C 4.260376 2.798741 2.426491 3.767684 3.412380 11 C 3.792586 2.424523 2.811028 4.259425 2.155431 12 H 4.607393 3.420592 2.165800 2.742334 4.984456 13 H 5.345301 3.888188 3.415077 4.648558 4.306804 14 H 4.680646 3.414078 3.898895 5.343543 2.489092 15 S 2.784006 3.080047 2.723970 1.992288 4.836576 16 O 1.502984 2.426212 2.867495 2.649727 3.792996 17 H 1.101383 2.194864 3.418418 3.833514 2.517532 18 H 2.662091 2.803593 2.178676 1.095392 4.918453 19 O 3.850489 3.728813 3.192366 2.794433 5.248887 6 7 8 9 10 6 H 0.000000 7 C 3.375023 0.000000 8 C 4.199206 2.807208 0.000000 9 H 3.769177 4.598700 2.685703 0.000000 10 C 4.906056 2.423213 1.389675 4.060806 0.000000 11 C 4.580225 1.391602 2.427574 4.848432 1.406625 12 H 4.930607 3.895660 1.088576 2.457634 2.154471 13 H 5.986364 3.406082 2.152600 4.756276 1.089735 14 H 5.509675 2.156746 3.408039 5.914572 2.162496 15 S 3.137297 4.200181 3.685138 2.576879 4.631622 16 O 2.077464 3.466830 4.088376 3.620956 4.752637 17 H 1.809938 2.724716 4.594888 4.923615 4.852979 18 H 2.210426 4.189953 3.375305 1.771037 4.575900 19 O 4.414135 4.533111 3.633209 3.013786 4.421417 11 12 13 14 15 11 C 0.000000 12 H 3.415512 0.000000 13 H 2.162320 2.483646 0.000000 14 H 1.088122 4.307106 2.481293 0.000000 15 S 4.851595 4.020605 5.501006 5.825160 0.000000 16 O 4.503648 4.765903 5.765741 5.400579 1.633597 17 H 4.090042 5.535636 5.919063 4.793996 3.589832 18 H 4.905558 3.641159 5.507159 5.984576 2.513786 19 O 4.825046 3.804524 5.084035 5.695063 1.447951 16 17 18 19 16 O 0.000000 17 H 2.044243 0.000000 18 H 2.782567 3.731854 0.000000 19 O 2.757326 4.563003 3.643155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535472 0.8488543 0.7081722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1382949339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 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) = -0.598328786012E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013847533 -0.007649971 -0.011808191 2 6 0.003939881 -0.003967768 -0.007451623 3 6 0.002561949 -0.003908713 -0.006994191 4 6 0.013240699 -0.001468638 -0.018201418 5 1 0.000110560 0.000065934 0.000259997 6 1 -0.000943065 0.000469938 -0.000384039 7 6 0.002128309 0.000825442 0.002561664 8 6 0.000181434 0.000148379 0.001970493 9 1 0.000855206 -0.000299091 -0.001459595 10 6 -0.002061193 0.001554458 0.001216991 11 6 -0.000513334 -0.000155346 0.002717133 12 1 -0.000212159 -0.000020544 0.000172230 13 1 -0.000067658 0.000044947 0.000132831 14 1 0.000036004 0.000240642 0.000179845 15 16 -0.011266614 -0.005384475 0.030204522 16 8 -0.015723628 0.014686088 0.005646794 17 1 0.000377340 -0.000376864 -0.000834143 18 1 -0.000129101 -0.000695102 -0.000294976 19 8 -0.006362163 0.005890683 0.002365677 ------------------------------------------------------------------- Cartesian Forces: Max 0.030204522 RMS 0.006930003 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 = 0.000005853 at pt 33 Maximum DWI gradient std dev = 0.004435764 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71915 # 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 0.358058 1.896820 0.370171 2 6 0 -0.793207 0.948803 0.319674 3 6 0 -0.542399 -0.338557 0.838871 4 6 0 0.805860 -0.610075 1.372843 5 1 0 -2.126997 2.179891 -0.860063 6 1 0 0.709644 2.125169 1.392294 7 6 0 -1.944866 1.188096 -0.449190 8 6 0 -1.458373 -1.377017 0.582982 9 1 0 0.950709 -1.629181 1.744733 10 6 0 -2.575659 -1.139781 -0.212234 11 6 0 -2.823968 0.143258 -0.727241 12 1 0 -1.262204 -2.376151 0.967825 13 1 0 -3.256730 -1.956457 -0.450044 14 1 0 -3.695536 0.312898 -1.356328 15 16 0 1.973999 -0.285878 -0.167731 16 8 0 1.507648 1.285548 -0.324136 17 1 0 0.207333 2.833997 -0.192663 18 1 0 1.138321 0.080682 2.157907 19 8 0 1.741802 -1.346917 -1.127456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492213 0.000000 3 C 2.455080 1.410591 0.000000 4 C 2.736860 2.469065 1.475347 0.000000 5 H 2.787311 2.164798 3.426355 4.622924 0.000000 6 H 1.104759 2.189272 2.818481 2.737005 3.622518 7 C 2.545015 1.405251 2.440632 3.757621 1.088874 8 C 3.750029 2.433355 1.408150 2.517703 3.896284 9 H 3.830580 3.423162 2.171558 1.094468 5.546734 10 C 4.262258 2.796828 2.425063 3.771966 3.411921 11 C 3.795338 2.422586 2.808987 4.260694 2.156684 12 H 4.608766 3.419850 2.164841 2.749536 4.984632 13 H 5.346699 3.886123 3.412696 4.651913 4.307411 14 H 4.682012 3.411286 3.896866 5.344419 2.488424 15 S 2.768533 3.069109 2.710771 1.960362 4.835028 16 O 1.475558 2.412845 2.862340 2.639248 3.781231 17 H 1.103539 2.194886 3.419248 3.830232 2.514433 18 H 2.665177 2.804199 2.177255 1.097270 4.917023 19 O 3.831378 3.713595 3.178176 2.769551 5.241896 6 7 8 9 10 6 H 0.000000 7 C 3.363865 0.000000 8 C 4.197688 2.807464 0.000000 9 H 3.778554 4.597249 2.686433 0.000000 10 C 4.901798 2.423439 1.391754 4.062573 0.000000 11 C 4.572397 1.393492 2.427503 4.847719 1.404663 12 H 4.932569 3.895871 1.088511 2.461408 2.155531 13 H 5.982140 3.407228 2.153365 4.756752 1.089665 14 H 5.499532 2.157247 3.409051 5.914037 2.161793 15 S 3.137741 4.196346 3.679039 2.551295 4.629311 16 O 2.070726 3.456152 4.087712 3.617463 4.750593 17 H 1.807441 2.721536 4.594435 4.921998 4.851426 18 H 2.224826 4.186808 3.368693 1.769051 4.571734 19 O 4.412467 4.525246 3.628722 2.992485 4.418258 11 12 13 14 15 11 C 0.000000 12 H 3.414642 0.000000 13 H 2.161695 2.482867 0.000000 14 H 1.088190 4.307409 2.482715 0.000000 15 S 4.849504 4.016433 5.498277 5.823651 0.000000 16 O 4.497801 4.769620 5.764178 5.393013 1.646610 17 H 4.088354 5.536416 5.917299 4.789827 3.585435 18 H 4.901809 3.635222 5.501619 5.980798 2.498263 19 O 4.819445 3.804415 5.080920 5.689640 1.449410 16 17 18 19 16 O 0.000000 17 H 2.026277 0.000000 18 H 2.783638 3.738002 0.000000 19 O 2.762249 4.550656 3.632607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615511 0.8519233 0.7091418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4639726671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628085619331E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.006350758 -0.003207189 -0.007743998 2 6 0.003768638 -0.003550339 -0.006702315 3 6 0.003154152 -0.003715905 -0.006829626 4 6 0.009956304 -0.002214197 -0.014578059 5 1 0.000057133 0.000077603 0.000272572 6 1 -0.000673899 0.000365628 -0.000366848 7 6 0.001499876 0.000536923 0.001770541 8 6 -0.000025361 -0.000336649 0.001403676 9 1 0.000693241 -0.000369682 -0.001273657 10 6 -0.001794987 0.001226082 0.001693276 11 6 -0.000576232 0.000338989 0.002632329 12 1 -0.000222837 -0.000029847 0.000201266 13 1 -0.000142022 0.000083825 0.000204299 14 1 -0.000029029 0.000213556 0.000240504 15 16 -0.008040343 -0.004223912 0.026499729 16 8 -0.007577681 0.009347353 0.001271303 17 1 0.000035716 -0.000166665 -0.000622423 18 1 -0.000044963 -0.000688449 -0.000305140 19 8 -0.006388463 0.006312875 0.002232570 ------------------------------------------------------------------- Cartesian Forces: Max 0.026499729 RMS 0.005319728 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 = 0.000003892 at pt 33 Maximum DWI gradient std dev = 0.004972143 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98368 # 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 0.363409 1.894515 0.361264 2 6 0 -0.788286 0.944149 0.310982 3 6 0 -0.537920 -0.343499 0.829533 4 6 0 0.817391 -0.613722 1.355404 5 1 0 -2.126530 2.181207 -0.855616 6 1 0 0.700678 2.130890 1.387293 7 6 0 -1.943203 1.188627 -0.447282 8 6 0 -1.458480 -1.377771 0.584486 9 1 0 0.960259 -1.635674 1.725603 10 6 0 -2.578053 -1.138254 -0.209598 11 6 0 -2.824903 0.143916 -0.723652 12 1 0 -1.265843 -2.376772 0.971246 13 1 0 -3.259779 -1.954760 -0.445921 14 1 0 -3.696714 0.316144 -1.351810 15 16 0 1.970811 -0.287725 -0.155031 16 8 0 1.502847 1.293202 -0.324331 17 1 0 0.206127 2.832264 -0.201596 18 1 0 1.137819 0.069829 2.154252 19 8 0 1.735123 -1.340200 -1.125310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494029 0.000000 3 C 2.457717 1.410537 0.000000 4 C 2.735994 2.469003 1.478658 0.000000 5 H 2.786177 2.163830 3.426010 4.622435 0.000000 6 H 1.105603 2.187193 2.822733 2.747277 3.609193 7 C 2.544107 1.403056 2.439771 3.757527 1.088834 8 C 3.751928 2.432135 1.406129 2.521443 3.896987 9 H 3.831433 3.422580 2.171912 1.096287 5.546128 10 C 4.263305 2.794759 2.423545 3.775368 3.411749 11 C 3.795651 2.420465 2.807177 4.261782 2.157706 12 H 4.611987 3.419433 2.164290 2.756045 4.985316 13 H 5.347519 3.883923 3.410493 4.654726 4.307938 14 H 4.680862 3.408551 3.895043 5.345166 2.488000 15 S 2.759071 3.057335 2.695591 1.928229 4.834733 16 O 1.459431 2.403071 2.859183 2.632057 3.774016 17 H 1.104954 2.194669 3.420863 3.830498 2.508566 18 H 2.672824 2.805701 2.175735 1.099124 4.916624 19 O 3.815086 3.694426 3.159359 2.742982 5.233107 6 7 8 9 10 6 H 0.000000 7 C 3.353152 0.000000 8 C 4.197281 2.808184 0.000000 9 H 3.790625 4.596542 2.686813 0.000000 10 C 4.897698 2.423614 1.393335 4.063507 0.000000 11 C 4.564414 1.394703 2.427729 4.846983 1.403263 12 H 4.935515 3.896550 1.088436 2.464511 2.156435 13 H 5.978163 3.407970 2.153912 4.756686 1.089624 14 H 5.489357 2.157359 3.410027 5.913329 2.161324 15 S 3.137148 4.193391 3.673571 2.524870 4.628018 16 O 2.067572 3.449828 4.090172 3.615930 4.751726 17 H 1.805845 2.716896 4.594914 4.923950 4.849406 18 H 2.242161 4.184779 3.361618 1.767486 4.566723 19 O 4.408142 4.514950 3.622694 2.969079 4.413933 11 12 13 14 15 11 C 0.000000 12 H 3.414266 0.000000 13 H 2.161178 2.482385 0.000000 14 H 1.088255 4.307843 2.483657 0.000000 15 S 4.848558 4.013546 5.497518 5.823897 0.000000 16 O 4.495524 4.776283 5.765991 5.389415 1.657403 17 H 4.084960 5.538620 5.915049 4.783933 3.584775 18 H 4.898059 3.628078 5.495337 5.977110 2.480828 19 O 4.812252 3.804711 5.078219 5.683277 1.450756 16 17 18 19 16 O 0.000000 17 H 2.016249 0.000000 18 H 2.788057 3.748215 0.000000 19 O 2.762305 4.538781 3.619459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696823 0.8548158 0.7098491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7535228345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 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) = -0.650289479016E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.001896678 -0.000474867 -0.005177571 2 6 0.003247123 -0.003048598 -0.005734500 3 6 0.003167690 -0.003352966 -0.006427013 4 6 0.006474541 -0.002864656 -0.010171869 5 1 0.000007279 0.000072408 0.000258846 6 1 -0.000453200 0.000296699 -0.000326990 7 6 0.000921552 0.000228462 0.001015141 8 6 -0.000108343 -0.000693960 0.000765882 9 1 0.000456363 -0.000424380 -0.001006326 10 6 -0.001634015 0.000949997 0.002036795 11 6 -0.000762957 0.000574724 0.002476692 12 1 -0.000208359 -0.000034169 0.000198853 13 1 -0.000215463 0.000115059 0.000284628 14 1 -0.000104368 0.000175383 0.000296841 15 16 -0.004060180 -0.002820603 0.021595091 16 8 -0.002175823 0.005598512 -0.001254805 17 1 -0.000145449 -0.000051568 -0.000474984 18 1 -0.000058367 -0.000675366 -0.000197361 19 8 -0.006244703 0.006429889 0.001842650 ------------------------------------------------------------------- Cartesian Forces: Max 0.021595091 RMS 0.004044619 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 = 0.000002034 at pt 33 Maximum DWI gradient std dev = 0.004025621 at pt 35 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24801 # 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 0.365156 1.894651 0.352869 2 6 0 -0.782877 0.939011 0.301317 3 6 0 -0.532511 -0.349206 0.818336 4 6 0 0.826470 -0.619450 1.340586 5 1 0 -2.126821 2.182637 -0.850479 6 1 0 0.692733 2.137018 1.380969 7 6 0 -1.941933 1.188793 -0.446011 8 6 0 -1.458712 -1.379274 0.585292 9 1 0 0.967387 -1.645005 1.706659 10 6 0 -2.581079 -1.136711 -0.205685 11 6 0 -2.826580 0.144971 -0.719232 12 1 0 -1.270041 -2.377719 0.975199 13 1 0 -3.265251 -1.952063 -0.438866 14 1 0 -3.699856 0.319576 -1.344794 15 16 0 1.969364 -0.289140 -0.141854 16 8 0 1.501913 1.299304 -0.326704 17 1 0 0.202431 2.831568 -0.211229 18 1 0 1.135913 0.056000 2.152634 19 8 0 1.726692 -1.331388 -1.123179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494619 0.000000 3 C 2.461171 1.410495 0.000000 4 C 2.740274 2.469591 1.480745 0.000000 5 H 2.782253 2.163198 3.425930 4.623245 0.000000 6 H 1.105911 2.185931 2.828266 2.760006 3.596015 7 C 2.541477 1.401535 2.439361 3.758421 1.088809 8 C 3.754877 2.431427 1.404705 2.523858 3.898079 9 H 3.837263 3.422798 2.172074 1.098011 5.546524 10 C 4.263969 2.792705 2.421861 3.777552 3.411771 11 C 3.794464 2.418417 2.805544 4.262859 2.158465 12 H 4.616742 3.419378 2.164121 2.760503 4.986384 13 H 5.348262 3.881798 3.408456 4.656660 4.308270 14 H 4.678380 3.406192 3.893388 5.346088 2.487927 15 S 2.754483 3.046241 2.680476 1.900773 4.836380 16 O 1.452058 2.396765 2.857898 2.630151 3.771250 17 H 1.105667 2.194381 3.423079 3.834981 2.501033 18 H 2.685863 2.808708 2.174439 1.100641 4.917999 19 O 3.799976 3.671762 3.136584 2.717976 5.222289 6 7 8 9 10 6 H 0.000000 7 C 3.343419 0.000000 8 C 4.198347 2.809280 0.000000 9 H 3.805943 4.596579 2.685896 0.000000 10 C 4.894140 2.423681 1.394341 4.062885 0.000000 11 C 4.556825 1.395282 2.428203 4.845941 1.402395 12 H 4.939633 3.897600 1.088355 2.465358 2.157176 13 H 5.974781 3.408254 2.154198 4.755291 1.089616 14 H 5.479755 2.157230 3.410872 5.912199 2.161019 15 S 3.136083 4.192260 3.669992 2.501865 4.629145 16 O 2.067047 3.447684 4.095341 3.617905 4.756010 17 H 1.804963 2.711481 4.596197 4.929823 4.847184 18 H 2.263297 4.184414 3.353901 1.766553 4.560730 19 O 4.401098 4.502074 3.614964 2.946673 4.408694 11 12 13 14 15 11 C 0.000000 12 H 3.414363 0.000000 13 H 2.160692 2.482262 0.000000 14 H 1.088313 4.308337 2.483935 0.000000 15 S 4.850041 4.012944 5.500430 5.827320 0.000000 16 O 4.496934 4.785309 5.771466 5.390248 1.666083 17 H 4.080536 5.541882 5.912678 4.777333 3.586877 18 H 4.894577 3.619110 5.488027 5.973788 2.465449 19 O 4.803654 3.805051 5.076714 5.676462 1.451954 16 17 18 19 16 O 0.000000 17 H 2.012417 0.000000 18 H 2.797656 3.763379 0.000000 19 O 2.757796 4.526061 3.606219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774633 0.8571378 0.7101766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9813549458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 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) = -0.667118140761E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373915 0.000368467 -0.004061262 2 6 0.002621525 -0.002504146 -0.004798365 3 6 0.002640758 -0.002866181 -0.005657246 4 6 0.003464547 -0.003193809 -0.005942013 5 1 -0.000022841 0.000048139 0.000209751 6 1 -0.000305329 0.000245825 -0.000302310 7 6 0.000508656 -0.000045177 0.000430551 8 6 -0.000131935 -0.000873357 0.000149134 9 1 0.000214587 -0.000433723 -0.000723563 10 6 -0.001641893 0.000714145 0.002175159 11 6 -0.001038274 0.000570885 0.002309252 12 1 -0.000169936 -0.000037684 0.000151105 13 1 -0.000269915 0.000128489 0.000348947 14 1 -0.000169895 0.000139119 0.000337184 15 16 -0.000302664 -0.001354324 0.016456483 16 8 0.000393090 0.003471425 -0.001912761 17 1 -0.000168294 -0.000030344 -0.000412508 18 1 -0.000144649 -0.000645291 -0.000034514 19 8 -0.005851454 0.006297541 0.001276976 ------------------------------------------------------------------- Cartesian Forces: Max 0.016456483 RMS 0.003077398 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003710996 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51251 # 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 0.365692 1.895447 0.343856 2 6 0 -0.777347 0.933633 0.290945 3 6 0 -0.527138 -0.355312 0.806207 4 6 0 0.832049 -0.627012 1.330347 5 1 0 -2.127671 2.183660 -0.845708 6 1 0 0.685674 2.143415 1.373110 7 6 0 -1.941067 1.188420 -0.445539 8 6 0 -1.459095 -1.381438 0.585008 9 1 0 0.970647 -1.656706 1.689798 10 6 0 -2.585145 -1.135254 -0.200582 11 6 0 -2.829408 0.146165 -0.713919 12 1 0 -1.274162 -2.379124 0.978409 13 1 0 -3.273471 -1.948588 -0.428585 14 1 0 -3.705465 0.323133 -1.334994 15 16 0 1.970374 -0.289748 -0.129204 16 8 0 1.503792 1.304214 -0.329924 17 1 0 0.198339 2.830527 -0.222675 18 1 0 1.130965 0.039601 2.154831 19 8 0 1.716831 -1.320464 -1.121504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494799 0.000000 3 C 2.465123 1.410489 0.000000 4 C 2.748355 2.471058 1.481868 0.000000 5 H 2.777587 2.162850 3.425917 4.625476 0.000000 6 H 1.106002 2.185196 2.834771 2.774620 3.583251 7 C 2.538536 1.400560 2.439092 3.760284 1.088787 8 C 3.758454 2.431216 1.403712 2.524684 3.899213 9 H 3.846469 3.423760 2.172031 1.099402 5.547682 10 C 4.264856 2.791062 2.420191 3.778792 3.411841 11 C 3.793091 2.416777 2.804053 4.264164 2.158978 12 H 4.622093 3.419619 2.164143 2.762224 4.987472 13 H 5.349466 3.880150 3.406697 4.657864 4.308401 14 H 4.676006 3.404448 3.891889 5.347509 2.488050 15 S 2.752066 3.036965 2.667744 1.881442 4.839948 16 O 1.448726 2.392990 2.858233 2.633890 3.771867 17 H 1.106046 2.194077 3.425563 3.842921 2.493378 18 H 2.703598 2.813365 2.173488 1.101588 4.921273 19 O 3.783509 3.646490 3.111749 2.697274 5.209140 6 7 8 9 10 6 H 0.000000 7 C 3.334556 0.000000 8 C 4.200681 2.810426 0.000000 9 H 3.823927 4.597008 2.683277 0.000000 10 C 4.891261 2.423696 1.394900 4.060678 0.000000 11 C 4.549780 1.395519 2.428691 4.844442 1.401861 12 H 4.944705 3.898687 1.088275 2.463154 2.157756 13 H 5.972054 3.408286 2.154296 4.752397 1.089629 14 H 5.470774 2.157071 3.411473 5.910597 2.160764 15 S 3.134914 4.193378 3.669216 2.485316 4.633868 16 O 2.067341 3.448742 4.102259 3.623613 4.763102 17 H 1.804480 2.706149 4.597835 4.938550 4.845172 18 H 2.288100 4.185581 3.345460 1.766187 4.553869 19 O 4.391451 4.486830 3.605885 2.928014 4.403339 11 12 13 14 15 11 C 0.000000 12 H 3.414653 0.000000 13 H 2.160231 2.482384 0.000000 14 H 1.088360 4.308743 2.483730 0.000000 15 S 4.854876 4.014886 5.508112 5.834784 0.000000 16 O 4.501683 4.795388 5.780372 5.395280 1.672933 17 H 4.076073 5.545388 5.910652 4.771160 3.589563 18 H 4.891384 3.608162 5.479598 5.970790 2.455584 19 O 4.794311 3.804791 5.077184 5.669946 1.453037 16 17 18 19 16 O 0.000000 17 H 2.011303 0.000000 18 H 2.812873 3.783067 0.000000 19 O 2.749712 4.510481 3.595467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848676 0.8585639 0.7100802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1424571688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 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) = -0.680248321177E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180815 0.000247008 -0.003583684 2 6 0.002053300 -0.002045627 -0.004026608 3 6 0.001892285 -0.002348971 -0.004602266 4 6 0.001435916 -0.003068518 -0.002890968 5 1 -0.000027082 0.000014370 0.000135321 6 1 -0.000218791 0.000198156 -0.000287571 7 6 0.000264344 -0.000275205 0.000023085 8 6 -0.000189678 -0.000899377 -0.000342720 9 1 0.000045526 -0.000387137 -0.000495294 10 6 -0.001764352 0.000505968 0.002130405 11 6 -0.001319729 0.000468752 0.002179495 12 1 -0.000121919 -0.000045285 0.000072195 13 1 -0.000294196 0.000125651 0.000375105 14 1 -0.000211804 0.000115769 0.000358413 15 16 0.002263215 -0.000189152 0.012189928 16 8 0.001544207 0.002178780 -0.001629400 17 1 -0.000115737 -0.000057853 -0.000396195 18 1 -0.000227459 -0.000584806 0.000085604 19 8 -0.005188863 0.006047475 0.000705156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012189928 RMS 0.002415369 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003714752 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.77704 # 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 0.366344 1.895642 0.333959 2 6 0 -0.772066 0.928192 0.280266 3 6 0 -0.522657 -0.361363 0.794505 4 6 0 0.834441 -0.635301 1.324527 5 1 0 -2.128506 2.183768 -0.842553 6 1 0 0.679241 2.149640 1.363979 7 6 0 -1.940533 1.187386 -0.445932 8 6 0 -1.459780 -1.384010 0.583554 9 1 0 0.970555 -1.669161 1.675845 10 6 0 -2.590475 -1.134002 -0.194652 11 6 0 -2.833591 0.147328 -0.707756 12 1 0 -1.277644 -2.381109 0.979566 13 1 0 -3.283996 -1.944795 -0.415909 14 1 0 -3.713475 0.326896 -1.322709 15 16 0 1.973599 -0.289515 -0.117664 16 8 0 1.507899 1.307918 -0.332858 17 1 0 0.195351 2.828143 -0.236277 18 1 0 1.123054 0.022336 2.160329 19 8 0 1.706457 -1.307771 -1.120621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494932 0.000000 3 C 2.469109 1.410532 0.000000 4 C 2.757901 2.473027 1.482458 0.000000 5 H 2.773350 2.162665 3.425843 4.628439 0.000000 6 H 1.106056 2.184642 2.841478 2.789541 3.571189 7 C 2.536048 1.399950 2.438787 3.762605 1.088770 8 C 3.762066 2.431298 1.403034 2.524491 3.900001 9 H 3.856624 3.424998 2.171815 1.100371 5.549015 10 C 4.266257 2.790126 2.418941 3.779769 3.411860 11 C 3.792276 2.415744 2.802851 4.265811 2.159259 12 H 4.627105 3.419956 2.164168 2.761837 4.988204 13 H 5.351284 3.879240 3.405489 4.658907 4.308388 14 H 4.674445 3.403376 3.890709 5.349507 2.488102 15 S 2.749935 3.029824 2.658667 1.870070 4.844570 16 O 1.446795 2.391308 2.860176 2.641320 3.774963 17 H 1.106329 2.193747 3.427973 3.852271 2.486585 18 H 2.723512 2.818988 2.172801 1.101975 4.925620 19 O 3.764779 3.620095 3.087450 2.681674 5.193756 6 7 8 9 10 6 H 0.000000 7 C 3.326398 0.000000 8 C 4.203707 2.811234 0.000000 9 H 3.842572 4.597416 2.679728 0.000000 10 C 4.889036 2.423718 1.395199 4.057843 0.000000 11 C 4.543273 1.395645 2.428958 4.842801 1.401495 12 H 4.950238 3.899438 1.088212 2.458877 2.158144 13 H 5.969895 3.408276 2.154338 4.748960 1.089638 14 H 5.462293 2.156966 3.411771 5.908952 2.160525 15 S 3.133704 4.196359 3.671201 2.475115 4.642182 16 O 2.067469 3.452391 4.110158 3.631339 4.772708 17 H 1.804254 2.701489 4.599327 4.948019 4.843672 18 H 2.314426 4.187542 3.336923 1.766109 4.546795 19 O 4.379737 4.470072 3.596537 2.914169 4.399004 11 12 13 14 15 11 C 0.000000 12 H 3.414823 0.000000 13 H 2.159865 2.482573 0.000000 14 H 1.088397 4.308948 2.483408 0.000000 15 S 4.862933 4.018614 5.520073 5.845931 0.000000 16 O 4.509551 4.805271 5.792176 5.404161 1.677789 17 H 4.072291 5.548359 5.909235 4.766078 3.591103 18 H 4.888412 3.596401 5.470713 5.967941 2.451516 19 O 4.785374 3.803643 5.080063 5.664683 1.454006 16 17 18 19 16 O 0.000000 17 H 2.010770 0.000000 18 H 2.831398 3.804853 0.000000 19 O 2.738945 4.491245 3.588061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922166 0.8589677 0.7095864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2464598237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 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) = -0.690998539939E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275854 -0.000083448 -0.003262332 2 6 0.001592008 -0.001726659 -0.003420553 3 6 0.001231310 -0.001902181 -0.003556545 4 6 0.000386270 -0.002605422 -0.001269671 5 1 -0.000014636 -0.000016089 0.000057713 6 1 -0.000172517 0.000156266 -0.000272043 7 6 0.000129001 -0.000456729 -0.000255935 8 6 -0.000291387 -0.000839891 -0.000634070 9 1 -0.000030910 -0.000309277 -0.000341623 10 6 -0.001878939 0.000347810 0.001990035 11 6 -0.001539481 0.000376086 0.002083404 12 1 -0.000082511 -0.000055718 -0.000003266 13 1 -0.000291153 0.000114090 0.000364854 14 1 -0.000230749 0.000104257 0.000364071 15 16 0.003416460 0.000422949 0.009248125 16 8 0.002163332 0.001319200 -0.001067892 17 1 -0.000057102 -0.000092806 -0.000385936 18 1 -0.000257554 -0.000491230 0.000126525 19 8 -0.004347296 0.005738791 0.000235139 ------------------------------------------------------------------- Cartesian Forces: Max 0.009248125 RMS 0.002001387 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856773 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04197 # 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 0.367394 1.894867 0.323413 2 6 0 -0.767253 0.922727 0.269579 3 6 0 -0.519340 -0.367127 0.783971 4 6 0 0.834816 -0.643189 1.321435 5 1 0 -2.128847 2.182781 -0.841677 6 1 0 0.673017 2.155491 1.354045 7 6 0 -1.940248 1.185687 -0.447160 8 6 0 -1.460901 -1.386750 0.581236 9 1 0 0.968741 -1.680754 1.664584 10 6 0 -2.596960 -1.132965 -0.188230 11 6 0 -2.839065 0.148433 -0.700859 12 1 0 -1.280434 -2.383664 0.978379 13 1 0 -3.295991 -1.941026 -0.401986 14 1 0 -3.723451 0.330950 -1.308487 15 16 0 1.978175 -0.288786 -0.107186 16 8 0 1.513885 1.310511 -0.334811 17 1 0 0.193805 2.824201 -0.251679 18 1 0 1.113520 0.006143 2.167111 19 8 0 1.696541 -1.293814 -1.120667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495118 0.000000 3 C 2.472858 1.410597 0.000000 4 C 2.766994 2.474898 1.482841 0.000000 5 H 2.769756 2.162536 3.425678 4.631248 0.000000 6 H 1.106134 2.184068 2.847860 2.803543 3.559829 7 C 2.534153 1.399564 2.438420 3.764796 1.088765 8 C 3.765388 2.431453 1.402594 2.524103 3.900305 9 H 3.865930 3.426051 2.171516 1.101013 5.550072 10 C 4.268131 2.789854 2.418302 3.781012 3.411787 11 C 3.792168 2.415302 2.802078 4.267755 2.159354 12 H 4.631429 3.420229 2.164134 2.760656 4.988469 13 H 5.353566 3.878994 3.404914 4.660271 4.308287 14 H 4.673751 3.402881 3.889989 5.351937 2.487961 15 S 2.747429 3.024416 2.652901 1.863821 4.849304 16 O 1.445397 2.391497 2.863590 2.649760 3.779850 17 H 1.106584 2.193387 3.430120 3.861137 2.480772 18 H 2.742845 2.824546 2.172243 1.102033 4.929858 19 O 3.744286 3.593900 3.065374 2.670157 5.176691 6 7 8 9 10 6 H 0.000000 7 C 3.318736 0.000000 8 C 4.206937 2.811548 0.000000 9 H 3.860138 4.597625 2.676424 0.000000 10 C 4.887260 2.423729 1.395390 4.055516 0.000000 11 C 4.537139 1.395754 2.428968 4.841552 1.401208 12 H 4.955908 3.899715 1.088176 2.454332 2.158347 13 H 5.968092 3.408286 2.154414 4.746197 1.089632 14 H 5.454077 2.156913 3.411844 5.907857 2.160326 15 S 3.132591 4.200440 3.675146 2.468948 4.653071 16 O 2.067193 3.458213 4.118703 3.639015 4.784466 17 H 1.804208 2.697614 4.600425 4.956532 4.842681 18 H 2.339833 4.189419 3.329083 1.766102 4.540138 19 O 4.366864 4.452838 3.588112 2.904658 4.396528 11 12 13 14 15 11 C 0.000000 12 H 3.414774 0.000000 13 H 2.159617 2.482701 0.000000 14 H 1.088423 4.308969 2.483212 0.000000 15 S 4.873337 4.023121 5.534766 5.859671 0.000000 16 O 4.520242 4.814521 5.806196 5.416390 1.680812 17 H 4.069373 5.550520 5.908354 4.762146 3.591037 18 H 4.885532 3.585425 5.462189 5.965029 2.450926 19 O 4.777869 3.802123 5.085347 5.661400 1.454834 16 17 18 19 16 O 0.000000 17 H 2.010170 0.000000 18 H 2.849786 3.825947 0.000000 19 O 2.726434 4.468937 3.583194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998693 0.8584768 0.7087685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3111872547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 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) = -0.700193183679E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.000343148 -0.000332067 -0.002969764 2 6 0.001235748 -0.001504125 -0.002952060 3 6 0.000758270 -0.001560518 -0.002739798 4 6 -0.000063254 -0.002048004 -0.000590266 5 1 0.000000368 -0.000037934 -0.000005410 6 1 -0.000151477 0.000126520 -0.000254958 7 6 0.000046915 -0.000576084 -0.000442046 8 6 -0.000392469 -0.000750731 -0.000733360 9 1 -0.000050467 -0.000232479 -0.000239475 10 6 -0.001912505 0.000250621 0.001835856 11 6 -0.001662659 0.000317598 0.001992771 12 1 -0.000058912 -0.000061938 -0.000051855 13 1 -0.000273049 0.000100077 0.000337509 14 1 -0.000233253 0.000097506 0.000358935 15 16 0.003636271 0.000556693 0.007319362 16 8 0.002497342 0.000791928 -0.000479141 17 1 -0.000016544 -0.000117844 -0.000369807 18 1 -0.000245874 -0.000383783 0.000116443 19 8 -0.003457599 0.005364565 -0.000132936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007319362 RMS 0.001718170 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225729 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.30726 # 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 0.368703 1.893274 0.312453 2 6 0 -0.762945 0.917235 0.258931 3 6 0 -0.517047 -0.372587 0.774550 4 6 0 0.834121 -0.650145 1.319582 5 1 0 -2.128606 2.180805 -0.843057 6 1 0 0.666482 2.161164 1.343642 7 6 0 -1.940169 1.183432 -0.449130 8 6 0 -1.462504 -1.389520 0.578492 9 1 0 0.966359 -1.690721 1.655600 10 6 0 -2.604346 -1.132063 -0.181435 11 6 0 -2.845612 0.149510 -0.693343 12 1 0 -1.282829 -2.386624 0.975478 13 1 0 -3.308826 -1.937381 -0.387422 14 1 0 -3.734920 0.335285 -1.292776 15 16 0 1.983369 -0.287970 -0.097525 16 8 0 1.521393 1.312318 -0.335403 17 1 0 0.193407 2.818925 -0.268490 18 1 0 1.103460 -0.007865 2.173567 19 8 0 1.687723 -1.279043 -1.121682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495375 0.000000 3 C 2.476330 1.410662 0.000000 4 C 2.774870 2.476345 1.483157 0.000000 5 H 2.766664 2.162409 3.425431 4.633469 0.000000 6 H 1.106250 2.183397 2.853857 2.816406 3.548881 7 C 2.532741 1.399310 2.438004 3.766568 1.088778 8 C 3.768399 2.431587 1.402312 2.523960 3.900219 9 H 3.873791 3.426750 2.171226 1.101450 5.550748 10 C 4.270317 2.790035 2.418166 3.782638 3.411622 11 C 3.792646 2.415311 2.801698 4.269866 2.159322 12 H 4.635157 3.420409 2.164056 2.759573 4.988368 13 H 5.356115 3.879189 3.404819 4.662065 4.308129 14 H 4.673737 3.402807 3.889682 5.354589 2.487657 15 S 2.744640 3.020235 2.649482 1.860143 4.853761 16 O 1.444271 2.393224 2.868124 2.657552 3.786089 17 H 1.106822 2.192991 3.431971 3.868712 2.475695 18 H 2.760062 2.829330 2.171707 1.101979 4.933208 19 O 3.722922 3.568684 3.046042 2.661563 5.158734 6 7 8 9 10 6 H 0.000000 7 C 3.311287 0.000000 8 C 4.210153 2.811451 0.000000 9 H 3.876115 4.597668 2.673996 0.000000 10 C 4.885644 2.423698 1.395556 4.054223 0.000000 11 C 4.531100 1.395873 2.428820 4.840982 1.400960 12 H 4.961626 3.899603 1.088162 2.450651 2.158420 13 H 5.966383 3.408300 2.154541 4.744680 1.089615 14 H 5.445813 2.156901 3.411814 5.907592 2.160183 15 S 3.131998 4.205093 3.680278 2.464846 4.665475 16 O 2.066544 3.465827 4.127804 3.645600 4.797960 17 H 1.804278 2.694367 4.601133 4.963515 4.842035 18 H 2.363136 4.190633 3.322258 1.766095 4.534057 19 O 4.353824 4.435957 3.581442 2.898817 4.396308 11 12 13 14 15 11 C 0.000000 12 H 3.414562 0.000000 13 H 2.159461 2.482736 0.000000 14 H 1.088439 4.308888 2.483190 0.000000 15 S 4.885228 4.027869 5.550849 5.875024 0.000000 16 O 4.533319 4.823301 5.821878 5.431389 1.682537 17 H 4.067175 5.551978 5.907811 4.759137 3.589706 18 H 4.882531 3.576071 5.454353 5.961812 2.451644 19 O 4.772355 3.801183 5.092942 5.660423 1.455517 16 17 18 19 16 O 0.000000 17 H 2.009449 0.000000 18 H 2.865743 3.844812 0.000000 19 O 2.713126 4.444576 3.579933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079220 0.8572940 0.7076883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3495454430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 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) = -0.708236550846E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343529 -0.000454804 -0.002689993 2 6 0.000965366 -0.001328145 -0.002596111 3 6 0.000448003 -0.001302720 -0.002177074 4 6 -0.000240288 -0.001555920 -0.000345861 5 1 0.000009788 -0.000051514 -0.000048061 6 1 -0.000145680 0.000109028 -0.000238417 7 6 -0.000014784 -0.000632014 -0.000557778 8 6 -0.000467209 -0.000654287 -0.000701682 9 1 -0.000049656 -0.000170711 -0.000166965 10 6 -0.001866369 0.000199074 0.001705073 11 6 -0.001686754 0.000280651 0.001888399 12 1 -0.000048041 -0.000060794 -0.000071446 13 1 -0.000249730 0.000087660 0.000308811 14 1 -0.000224256 0.000090746 0.000345924 15 16 0.003425656 0.000428489 0.005961254 16 8 0.002622254 0.000505727 0.000065915 17 1 0.000007205 -0.000131662 -0.000349231 18 1 -0.000218578 -0.000284692 0.000088702 19 8 -0.002610454 0.004925886 -0.000421458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961254 RMS 0.001496401 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555161 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57273 # 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 0.370052 1.891161 0.301234 2 6 0 -0.759104 0.911736 0.248232 3 6 0 -0.515536 -0.377771 0.765900 4 6 0 0.832846 -0.656117 1.318155 5 1 0 -2.127979 2.178059 -0.846319 6 1 0 0.659164 2.166997 1.332957 7 6 0 -1.940305 1.180774 -0.451737 8 6 0 -1.464569 -1.392227 0.575708 9 1 0 0.963837 -1.698977 1.648556 10 6 0 -2.612385 -1.131211 -0.174247 11 6 0 -2.852961 0.150574 -0.685338 12 1 0 -1.285162 -2.389739 0.971779 13 1 0 -3.322166 -1.933825 -0.372326 14 1 0 -3.747435 0.339798 -1.275958 15 16 0 1.988753 -0.287344 -0.088534 16 8 0 1.530065 1.313673 -0.334400 17 1 0 0.193796 2.812620 -0.286473 18 1 0 1.093399 -0.019411 2.178948 19 8 0 1.680379 -1.263841 -1.123667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495685 0.000000 3 C 2.479563 1.410721 0.000000 4 C 2.781535 2.477338 1.483441 0.000000 5 H 2.763936 2.162275 3.425126 4.635082 0.000000 6 H 1.106401 2.182611 2.859601 2.828491 3.538012 7 C 2.531671 1.399133 2.437553 3.767897 1.088804 8 C 3.771181 2.431700 1.402126 2.524124 3.899899 9 H 3.880328 3.427135 2.170993 1.101762 5.551138 10 C 4.272674 2.790479 2.418330 3.784520 3.411392 11 C 3.793518 2.415608 2.801570 4.271991 2.159215 12 H 4.638477 3.420525 2.163960 2.758873 4.988046 13 H 5.358794 3.879639 3.405001 4.664160 4.307939 14 H 4.674180 3.402998 3.889635 5.357261 2.487254 15 S 2.741897 3.016939 2.647584 1.857657 4.857976 16 O 1.443313 2.396102 2.873347 2.664043 3.793482 17 H 1.107047 2.192553 3.433546 3.874965 2.471181 18 H 2.774766 2.833101 2.171128 1.101929 4.935421 19 O 3.701532 3.544900 3.029459 2.655208 5.140738 6 7 8 9 10 6 H 0.000000 7 C 3.303786 0.000000 8 C 4.213282 2.811103 0.000000 9 H 3.890782 4.597633 2.672499 0.000000 10 C 4.883940 2.423627 1.395723 4.053927 0.000000 11 C 4.524876 1.396003 2.428601 4.841058 1.400737 12 H 4.967363 3.899253 1.088159 2.448096 2.158423 13 H 5.964538 3.408309 2.154707 4.744358 1.089593 14 H 5.437206 2.156919 3.411752 5.908085 2.160087 15 S 3.132449 4.210081 3.686111 2.461837 4.678667 16 O 2.065601 3.474895 4.137393 3.650861 4.812795 17 H 1.804425 2.691583 4.601551 4.969085 4.841596 18 H 2.384248 4.190978 3.316353 1.766082 4.528405 19 O 4.341489 4.420066 3.577018 2.896203 4.398500 11 12 13 14 15 11 C 0.000000 12 H 3.414267 0.000000 13 H 2.159363 2.482712 0.000000 14 H 1.088449 4.308768 2.483297 0.000000 15 S 4.897974 4.032722 5.567522 5.891276 0.000000 16 O 4.548283 4.831859 5.838820 5.448575 1.683479 17 H 4.065503 5.552932 5.907461 4.756809 3.587594 18 H 4.879220 3.568370 5.447127 5.958110 2.452534 19 O 4.769054 3.801706 5.102827 5.661803 1.456070 16 17 18 19 16 O 0.000000 17 H 2.008670 0.000000 18 H 2.878316 3.861086 0.000000 19 O 2.699836 4.419091 3.577767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162558 0.8555871 0.7063846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672846812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 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) = -0.715343528167E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297998 -0.000482648 -0.002426332 2 6 0.000759121 -0.001173776 -0.002322805 3 6 0.000251746 -0.001098624 -0.001801478 4 6 -0.000308414 -0.001180070 -0.000273773 5 1 0.000012330 -0.000058591 -0.000072676 6 1 -0.000147728 0.000099858 -0.000224115 7 6 -0.000069044 -0.000639072 -0.000621493 8 6 -0.000514155 -0.000555504 -0.000598924 9 1 -0.000045315 -0.000125410 -0.000115082 10 6 -0.001769609 0.000174243 0.001602702 11 6 -0.001633050 0.000251637 0.001763808 12 1 -0.000044524 -0.000054061 -0.000070175 13 1 -0.000225844 0.000078337 0.000284868 14 1 -0.000207653 0.000082547 0.000326483 15 16 0.003064200 0.000214844 0.004907047 16 8 0.002601042 0.000363728 0.000545683 17 1 0.000020711 -0.000137668 -0.000326801 18 1 -0.000189498 -0.000205400 0.000059917 19 8 -0.001852315 0.004445630 -0.000636853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907047 RMS 0.001310445 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021968 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83825 # 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 0.371254 1.888798 0.289854 2 6 0 -0.755679 0.906274 0.237391 3 6 0 -0.514600 -0.382690 0.757702 4 6 0 0.831215 -0.661272 1.316745 5 1 0 -2.127237 2.174760 -0.851026 6 1 0 0.650733 2.173289 1.322075 7 6 0 -1.940682 1.177850 -0.454879 8 6 0 -1.467067 -1.394788 0.573172 9 1 0 0.961230 -1.705775 1.643067 10 6 0 -2.620889 -1.130343 -0.166604 11 6 0 -2.860850 0.151616 -0.676991 12 1 0 -1.287682 -2.392760 0.968091 13 1 0 -3.335847 -1.930283 -0.356592 14 1 0 -3.760589 0.344351 -1.258414 15 16 0 1.994109 -0.287033 -0.080179 16 8 0 1.539592 1.314811 -0.331654 17 1 0 0.194719 2.805542 -0.305497 18 1 0 1.083558 -0.028735 2.183034 19 8 0 1.674713 -1.248539 -1.126566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496023 0.000000 3 C 2.482595 1.410770 0.000000 4 C 2.787279 2.477991 1.483696 0.000000 5 H 2.761492 2.162146 3.424785 4.636242 0.000000 6 H 1.106582 2.181710 2.865230 2.840305 3.526965 7 C 2.530834 1.399007 2.437078 3.768877 1.088836 8 C 3.773809 2.431812 1.401994 2.524489 3.899466 9 H 3.885899 3.427317 2.170829 1.101988 5.551367 10 C 4.275101 2.791062 2.418632 3.786472 3.411133 11 C 3.794613 2.416060 2.801556 4.274004 2.159071 12 H 4.641532 3.420611 2.163863 2.758503 4.987612 13 H 5.361518 3.880224 3.405309 4.666353 4.307735 14 H 4.674888 3.403332 3.889699 5.359793 2.486806 15 S 2.739493 3.014327 2.646661 1.855742 4.862110 16 O 1.442479 2.399788 2.878873 2.669067 3.801959 17 H 1.107260 2.192077 3.434872 3.880154 2.467178 18 H 2.787192 2.835942 2.170475 1.101924 4.936609 19 O 3.680779 3.522840 3.015502 2.650687 5.123448 6 7 8 9 10 6 H 0.000000 7 C 3.296042 0.000000 8 C 4.216290 2.810635 0.000000 9 H 3.904687 4.597582 2.671706 0.000000 10 C 4.881972 2.423539 1.395889 4.054332 0.000000 11 C 4.518256 1.396138 2.428354 4.841576 1.400534 12 H 4.973084 3.898783 1.088158 2.446456 2.158395 13 H 5.962385 3.408319 2.154891 4.744882 1.089571 14 H 5.428047 2.156954 3.411679 5.909076 2.160020 15 S 3.134351 4.215313 3.692388 2.459521 4.692211 16 O 2.064430 3.485147 4.147364 3.654855 4.828625 17 H 1.804628 2.689169 4.601778 4.973572 4.841294 18 H 2.403642 4.190520 3.311109 1.766067 4.522971 19 O 4.330506 4.405633 3.575091 2.896375 4.403146 11 12 13 14 15 11 C 0.000000 12 H 3.413942 0.000000 13 H 2.159301 2.482669 0.000000 14 H 1.088453 4.308638 2.483475 0.000000 15 S 4.911132 4.037711 5.584362 5.907912 0.000000 16 O 4.564665 4.840341 5.856719 5.467412 1.683962 17 H 4.064214 5.553547 5.907245 4.754995 3.585051 18 H 4.875512 3.561950 5.440287 5.953866 2.453152 19 O 4.768005 3.804289 5.115012 5.665438 1.456514 16 17 18 19 16 O 0.000000 17 H 2.007896 0.000000 18 H 2.887341 3.875041 0.000000 19 O 2.687174 4.393188 3.576428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246947 0.8534781 0.7048832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3666033607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 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) = -0.721658596240E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232361 -0.000455713 -0.002183243 2 6 0.000598864 -0.001032985 -0.002101286 3 6 0.000127994 -0.000929006 -0.001541097 4 6 -0.000331386 -0.000915437 -0.000270661 5 1 0.000010161 -0.000061109 -0.000084680 6 1 -0.000152326 0.000094954 -0.000212955 7 6 -0.000117198 -0.000616442 -0.000648987 8 6 -0.000540677 -0.000456535 -0.000465712 9 1 -0.000041975 -0.000093973 -0.000080426 10 6 -0.001648769 0.000163870 0.001520832 11 6 -0.001530162 0.000224415 0.001621207 12 1 -0.000044455 -0.000044526 -0.000057182 13 1 -0.000203015 0.000071909 0.000265885 14 1 -0.000186959 0.000073263 0.000301910 15 16 0.002677247 0.000015026 0.004035986 16 8 0.002487183 0.000297831 0.000949938 17 1 0.000028938 -0.000139407 -0.000303880 18 1 -0.000162713 -0.000147992 0.000035480 19 8 -0.001203114 0.003951857 -0.000781127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035986 RMS 0.001151569 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774941 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10381 # 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 0.372188 1.886378 0.278384 2 6 0 -0.752638 0.900899 0.226374 3 6 0 -0.514090 -0.387332 0.749758 4 6 0 0.829339 -0.665844 1.315121 5 1 0 -2.126593 2.171074 -0.856814 6 1 0 0.641018 2.180239 1.311024 7 6 0 -1.941321 1.174764 -0.458473 8 6 0 -1.469974 -1.397125 0.571093 9 1 0 0.958490 -1.711496 1.638648 10 6 0 -2.629725 -1.129409 -0.158456 11 6 0 -2.869056 0.152619 -0.668465 12 1 0 -1.290556 -2.395486 0.965008 13 1 0 -3.349776 -1.926685 -0.340098 14 1 0 -3.774027 0.348813 -1.240536 15 16 0 1.999328 -0.287048 -0.072479 16 8 0 1.549711 1.315878 -0.327096 17 1 0 0.196031 2.797861 -0.325473 18 1 0 1.074063 -0.036332 2.185848 19 8 0 1.670815 -1.233416 -1.130270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496365 0.000000 3 C 2.485446 1.410807 0.000000 4 C 2.792427 2.478448 1.483916 0.000000 5 H 2.759282 2.162035 3.424425 4.637127 0.000000 6 H 1.106784 2.180701 2.870839 2.852310 3.515577 7 C 2.530154 1.398922 2.436586 3.769619 1.088869 8 C 3.776326 2.431937 1.401898 2.524914 3.898989 9 H 3.890857 3.427402 2.170721 1.102151 5.551525 10 C 4.277533 2.791720 2.418975 3.788330 3.410870 11 C 3.795802 2.416585 2.801565 4.275818 2.158910 12 H 4.644409 3.420685 2.163773 2.758295 4.987131 13 H 5.364233 3.880882 3.405658 4.668455 4.307529 14 H 4.675717 3.403736 3.889778 5.362079 2.486346 15 S 2.737603 3.012283 2.646395 1.854130 4.866290 16 O 1.441747 2.404027 2.884409 2.672646 3.811453 17 H 1.107464 2.191569 3.435964 3.884570 2.463690 18 H 2.797832 2.838094 2.169743 1.101971 4.937068 19 O 3.661127 3.502700 3.004026 2.647670 5.107410 6 7 8 9 10 6 H 0.000000 7 C 3.287944 0.000000 8 C 4.219162 2.810122 0.000000 9 H 3.918384 4.597534 2.671319 0.000000 10 C 4.879642 2.423453 1.396043 4.055083 0.000000 11 C 4.511125 1.396270 2.428094 4.842293 1.400351 12 H 4.978752 3.898266 1.088156 2.445371 2.158355 13 H 5.959822 3.408335 2.155077 4.745830 1.089549 14 H 5.418230 2.156996 3.411592 5.910270 2.159969 15 S 3.137928 4.220735 3.698989 2.457713 4.705858 16 O 2.063075 3.496352 4.157599 3.657688 4.845158 17 H 1.804880 2.687081 4.601882 4.977290 4.841099 18 H 2.421989 4.189478 3.306254 1.766058 4.517591 19 O 4.321278 4.392968 3.575751 2.898771 4.410202 11 12 13 14 15 11 C 0.000000 12 H 3.413610 0.000000 13 H 2.159264 2.482633 0.000000 14 H 1.088453 4.308507 2.483681 0.000000 15 S 4.924396 4.042923 5.601156 5.924552 0.000000 16 O 4.582053 4.848801 5.875318 5.487420 1.684149 17 H 4.063214 5.553930 5.907140 4.753582 3.582255 18 H 4.871447 3.556329 5.433617 5.949153 2.453368 19 O 4.769149 3.809240 5.129457 5.671147 1.456865 16 17 18 19 16 O 0.000000 17 H 2.007169 0.000000 18 H 2.893026 3.887200 0.000000 19 O 2.675566 4.367366 3.575718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330847 0.8510562 0.7032054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486447248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 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) = -0.727295394266E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164803 -0.000404077 -0.001962828 2 6 0.000472264 -0.000905164 -0.001908298 3 6 0.000047870 -0.000785439 -0.001345946 4 6 -0.000332208 -0.000739401 -0.000297194 5 1 0.000006021 -0.000060801 -0.000089058 6 1 -0.000156161 0.000091525 -0.000205054 7 6 -0.000156245 -0.000579408 -0.000652682 8 6 -0.000554356 -0.000360911 -0.000326073 9 1 -0.000039788 -0.000073222 -0.000060028 10 6 -0.001521156 0.000161458 0.001449584 11 6 -0.001402193 0.000198179 0.001467377 12 1 -0.000045747 -0.000034218 -0.000039259 13 1 -0.000181753 0.000067666 0.000250124 14 1 -0.000165000 0.000063807 0.000273851 15 16 0.002317610 -0.000130131 0.003299389 16 8 0.002318213 0.000270026 0.001271840 17 1 0.000034528 -0.000139311 -0.000280916 18 1 -0.000138821 -0.000109737 0.000016424 19 8 -0.000667879 0.003469157 -0.000861254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469157 RMS 0.001015963 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006835925 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36938 # 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 0.372788 1.884019 0.266879 2 6 0 -0.749954 0.895647 0.215213 3 6 0 -0.513913 -0.391691 0.741979 4 6 0 0.827295 -0.670072 1.313129 5 1 0 -2.126157 2.167117 -0.863427 6 1 0 0.630003 2.187947 1.299797 7 6 0 -1.942216 1.171582 -0.462448 8 6 0 -1.473283 -1.399173 0.569614 9 1 0 0.955579 -1.716539 1.634765 10 6 0 -2.638798 -1.128370 -0.149792 11 6 0 -2.877403 0.153570 -0.659920 12 1 0 -1.293891 -2.397776 0.962922 13 1 0 -3.363882 -1.922974 -0.322790 14 1 0 -3.787451 0.353091 -1.222707 15 16 0 2.004369 -0.287335 -0.065461 16 8 0 1.560191 1.316960 -0.320751 17 1 0 0.197645 2.789689 -0.346301 18 1 0 1.065011 -0.042780 2.187512 19 8 0 1.668684 -1.218698 -1.134633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496695 0.000000 3 C 2.488135 1.410828 0.000000 4 C 2.797248 2.478833 1.484099 0.000000 5 H 2.757256 2.161952 3.424056 4.637879 0.000000 6 H 1.107001 2.179597 2.876498 2.864852 3.503769 7 C 2.529570 1.398876 2.436086 3.770220 1.088903 8 C 3.778753 2.432078 1.401828 2.525285 3.898497 9 H 3.895481 3.427460 2.170644 1.102270 5.551652 10 C 4.279924 2.792420 2.419315 3.789984 3.410617 11 C 3.796992 2.417142 2.801556 4.277394 2.158740 12 H 4.647156 3.420756 2.163691 2.758086 4.986629 13 H 5.366899 3.881584 3.406007 4.670328 4.307330 14 H 4.676558 3.404169 3.889825 5.364067 2.485894 15 S 2.736291 3.010734 2.646619 1.852701 4.870557 16 O 1.441108 2.408637 2.889774 2.674883 3.821836 17 H 1.107656 2.191036 3.436837 3.888459 2.460706 18 H 2.807233 2.839843 2.168942 1.102066 4.937148 19 O 3.642861 3.484588 2.994886 2.645839 5.092948 6 7 8 9 10 6 H 0.000000 7 C 3.279454 0.000000 8 C 4.221897 2.809596 0.000000 9 H 3.932329 4.597473 2.671074 0.000000 10 C 4.876919 2.423378 1.396175 4.055876 0.000000 11 C 4.503453 1.396395 2.427822 4.842999 1.400191 12 H 4.984347 3.897733 1.088155 2.444498 2.158309 13 H 5.956810 3.408359 2.155253 4.746828 1.089527 14 H 5.407738 2.157038 3.411483 5.911417 2.159925 15 S 3.143221 4.226295 3.705883 2.456288 4.719476 16 O 2.061564 3.508285 4.167984 3.659469 4.862137 17 H 1.805178 2.685287 4.601898 4.980479 4.840993 18 H 2.439962 4.188124 3.301566 1.766062 4.512172 19 O 4.313994 4.382222 3.578964 2.902745 4.419556 11 12 13 14 15 11 C 0.000000 12 H 3.413282 0.000000 13 H 2.159248 2.482611 0.000000 14 H 1.088451 4.308374 2.483895 0.000000 15 S 4.937557 4.048462 5.617797 5.940921 0.000000 16 O 4.600082 4.857248 5.894376 5.508161 1.684111 17 H 4.062438 5.554146 5.907133 4.752482 3.579273 18 H 4.867140 3.551063 5.426955 5.944131 2.453179 19 O 4.772356 3.816649 5.146049 5.678705 1.457137 16 17 18 19 16 O 0.000000 17 H 2.006518 0.000000 18 H 2.895769 3.898129 0.000000 19 O 2.665284 4.341957 3.575451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413116 0.8483898 0.7013723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144788785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732349077205E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 0.000105420 -0.000346209 -0.001764930 2 6 0.000371871 -0.000791993 -0.001730638 3 6 -0.000006220 -0.000664978 -0.001187297 4 6 -0.000320246 -0.000627801 -0.000334747 5 1 0.000001921 -0.000058967 -0.000089212 6 1 -0.000157493 0.000087963 -0.000199890 7 6 -0.000183302 -0.000537426 -0.000641324 8 6 -0.000560261 -0.000272694 -0.000193636 9 1 -0.000038013 -0.000060317 -0.000050347 10 6 -0.001396290 0.000163668 0.001381477 11 6 -0.001265352 0.000174285 0.001310223 12 1 -0.000047434 -0.000024327 -0.000020583 13 1 -0.000162249 0.000064983 0.000235908 14 1 -0.000143687 0.000055015 0.000244114 15 16 0.002004733 -0.000213508 0.002677516 16 8 0.002117966 0.000260296 0.001508283 17 1 0.000038638 -0.000138636 -0.000257971 18 1 -0.000117718 -0.000086206 0.000002458 19 8 -0.000242283 0.003016854 -0.000889402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016854 RMS 0.000900739 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008186195 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63496 # 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 0.373032 1.881779 0.255386 2 6 0 -0.747601 0.890537 0.203988 3 6 0 -0.514008 -0.395774 0.734348 4 6 0 0.825146 -0.674164 1.310674 5 1 0 -2.125940 2.162962 -0.870688 6 1 0 0.617788 2.196424 1.288367 7 6 0 -1.943332 1.168344 -0.466748 8 6 0 -1.476992 -1.400889 0.568825 9 1 0 0.952495 -1.721264 1.630919 10 6 0 -2.648040 -1.127192 -0.140633 11 6 0 -2.885751 0.154469 -0.651500 12 1 0 -1.297764 -2.399550 0.962058 13 1 0 -3.378105 -1.919097 -0.304692 14 1 0 -3.800623 0.357140 -1.205258 15 16 0 2.009223 -0.287808 -0.059135 16 8 0 1.570820 1.318104 -0.312740 17 1 0 0.199506 2.781090 -0.367859 18 1 0 1.056477 -0.048633 2.188193 19 8 0 1.668244 -1.204543 -1.139500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497004 0.000000 3 C 2.490682 1.410831 0.000000 4 C 2.801943 2.479229 1.484246 0.000000 5 H 2.755353 2.161900 3.423682 4.638592 0.000000 6 H 1.107229 2.178417 2.882254 2.878153 3.491515 7 C 2.529033 1.398870 2.435583 3.770747 1.088934 8 C 3.781104 2.432232 1.401782 2.525531 3.897996 9 H 3.899973 3.427530 2.170574 1.102358 5.551758 10 C 4.282244 2.793146 2.419639 3.791378 3.410379 11 C 3.798119 2.417714 2.801519 4.278728 2.158564 12 H 4.649809 3.420822 2.163618 2.757759 4.986116 13 H 5.369486 3.882313 3.406343 4.671893 4.307143 14 H 4.677329 3.404619 3.889832 5.365747 2.485456 15 S 2.735535 3.009619 2.647256 1.851401 4.874882 16 O 1.440553 2.413482 2.894872 2.675936 3.832901 17 H 1.107838 2.190482 3.437504 3.892002 2.458174 18 H 2.815907 2.841445 2.168086 1.102198 4.937174 19 O 3.626109 3.468519 2.987915 2.644895 5.080176 6 7 8 9 10 6 H 0.000000 7 C 3.270582 0.000000 8 C 4.224512 2.809065 0.000000 9 H 3.946853 4.597375 2.670785 0.000000 10 C 4.873817 2.423314 1.396279 4.056497 0.000000 11 C 4.495269 1.396506 2.427537 4.843546 1.400053 12 H 4.989869 3.897193 1.088153 2.443586 2.158255 13 H 5.953361 3.408391 2.155412 4.747613 1.089507 14 H 5.396618 2.157077 3.411349 5.912343 2.159888 15 S 3.150121 4.231929 3.713082 2.455147 4.733001 16 O 2.059918 3.520712 4.178426 3.660313 4.879331 17 H 1.805513 2.683744 4.601845 4.983302 4.840952 18 H 2.458133 4.186717 3.296879 1.766086 4.506680 19 O 4.308662 4.373405 3.584611 2.907665 4.431029 11 12 13 14 15 11 C 0.000000 12 H 3.412958 0.000000 13 H 2.159251 2.482601 0.000000 14 H 1.088446 4.308237 2.484109 0.000000 15 S 4.950482 4.054436 5.634244 5.956834 0.000000 16 O 4.618423 4.865679 5.913662 5.529235 1.683885 17 H 4.061822 5.554235 5.907203 4.751611 3.576105 18 H 4.862743 3.545796 5.420206 5.938989 2.452633 19 O 4.777439 3.826459 5.164604 5.687854 1.457346 16 17 18 19 16 O 0.000000 17 H 2.005959 0.000000 18 H 2.896064 3.908342 0.000000 19 O 2.656458 4.317163 3.575461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493001 0.8455346 0.6994078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654472663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736899536785E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058439 -0.000292073 -0.001588013 2 6 0.000292997 -0.000694505 -0.001562843 3 6 -0.000044181 -0.000566291 -0.001050464 4 6 -0.000300577 -0.000560042 -0.000372215 5 1 -0.000001086 -0.000056408 -0.000087115 6 1 -0.000155663 0.000083474 -0.000196554 7 6 -0.000197267 -0.000495435 -0.000620506 8 6 -0.000560572 -0.000194994 -0.000075782 9 1 -0.000036065 -0.000052861 -0.000047684 10 6 -0.001278520 0.000168803 0.001312197 11 6 -0.001129354 0.000154017 0.001156663 12 1 -0.000049059 -0.000015443 -0.000003458 13 1 -0.000144566 0.000063381 0.000222176 14 1 -0.000124042 0.000047395 0.000214370 15 16 0.001741279 -0.000244202 0.002159917 16 8 0.001901731 0.000257402 0.001661113 17 1 0.000041722 -0.000137799 -0.000235082 18 1 -0.000099296 -0.000072977 -0.000007138 19 8 0.000084082 0.002608561 -0.000879582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608561 RMS 0.000802871 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009796985 at pt 72 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90057 # 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 0.372936 1.879671 0.243940 2 6 0 -0.745546 0.885564 0.192791 3 6 0 -0.514334 -0.399612 0.726886 4 6 0 0.822942 -0.678290 1.307713 5 1 0 -2.125886 2.158657 -0.878481 6 1 0 0.604550 2.205610 1.276698 7 6 0 -1.944613 1.165075 -0.471320 8 6 0 -1.481099 -1.402257 0.568768 9 1 0 0.949270 -1.725968 1.626708 10 6 0 -2.657398 -1.125845 -0.131029 11 6 0 -2.893993 0.155328 -0.643319 12 1 0 -1.302225 -2.400779 0.962513 13 1 0 -3.392398 -1.915007 -0.285884 14 1 0 -3.813368 0.360956 -1.188452 15 16 0 2.013904 -0.288375 -0.053476 16 8 0 1.581405 1.319328 -0.303263 17 1 0 0.201570 2.772106 -0.390000 18 1 0 1.048502 -0.054364 2.188072 19 8 0 1.669366 -1.191027 -1.144728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497287 0.000000 3 C 2.493114 1.410814 0.000000 4 C 2.806650 2.479687 1.484362 0.000000 5 H 2.753502 2.161880 3.423309 4.639321 0.000000 6 H 1.107461 2.177185 2.888144 2.892323 3.478833 7 C 2.528494 1.398904 2.435085 3.771248 1.088965 8 C 3.783386 2.432390 1.401760 2.525623 3.897485 9 H 3.904465 3.427626 2.170492 1.102428 5.551834 10 C 4.284467 2.793888 2.419950 3.792500 3.410153 11 C 3.799133 2.418295 2.801463 4.279842 2.158383 12 H 4.652394 3.420879 2.163553 2.757258 4.985592 13 H 5.371968 3.883060 3.406666 4.673127 4.306966 14 H 4.677968 3.405081 3.889808 5.367145 2.485036 15 S 2.735262 3.008878 2.648269 1.850205 4.879187 16 O 1.440074 2.418454 2.899669 2.676001 3.844392 17 H 1.108010 2.189911 3.437986 3.895326 2.456009 18 H 2.824276 2.843101 2.167191 1.102358 4.937403 19 O 3.610861 3.454415 2.982921 2.644578 5.069043 6 7 8 9 10 6 H 0.000000 7 C 3.261367 0.000000 8 C 4.227032 2.808526 0.000000 9 H 3.962151 4.597218 2.670341 0.000000 10 C 4.870379 2.423257 1.396353 4.056827 0.000000 11 C 4.486638 1.396601 2.427240 4.843859 1.399937 12 H 4.995330 3.896646 1.088153 2.442490 2.158190 13 H 5.949515 3.408426 2.155552 4.748034 1.089486 14 H 5.384952 2.157111 3.411191 5.912960 2.159858 15 S 3.158418 4.237567 3.720614 2.454208 4.746413 16 O 2.058159 3.533389 4.188841 3.660356 4.896528 17 H 1.805878 2.682398 4.601729 4.985863 4.840948 18 H 2.476929 4.185467 3.292087 1.766136 4.501111 19 O 4.305145 4.366410 3.592508 2.912997 4.444403 11 12 13 14 15 11 C 0.000000 12 H 3.412639 0.000000 13 H 2.159272 2.482597 0.000000 14 H 1.088441 4.308093 2.484321 0.000000 15 S 4.963088 4.060936 5.650491 5.972178 0.000000 16 O 4.636779 4.874085 5.932953 5.550280 1.683496 17 H 4.061305 5.554226 5.907323 4.750883 3.572723 18 H 4.858396 3.540279 5.413320 5.933901 2.451796 19 O 4.784174 3.838530 5.184902 5.698327 1.457504 16 17 18 19 16 O 0.000000 17 H 2.005501 0.000000 18 H 2.894437 3.918250 0.000000 19 O 2.649090 4.293071 3.575616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570100 0.8425374 0.6973380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032542838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741012185827E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024595 -0.000246107 -0.001429902 2 6 0.000231982 -0.000612424 -0.001403650 3 6 -0.000071255 -0.000487286 -0.000928504 4 6 -0.000276637 -0.000520045 -0.000402734 5 1 -0.000002701 -0.000053584 -0.000083798 6 1 -0.000150708 0.000077812 -0.000194050 7 6 -0.000199265 -0.000455563 -0.000593625 8 6 -0.000555860 -0.000129361 0.000023795 9 1 -0.000033721 -0.000048882 -0.000048925 10 6 -0.001168989 0.000175547 0.001240049 11 6 -0.000999468 0.000137988 0.001011765 12 1 -0.000050335 -0.000007809 0.000011023 13 1 -0.000128612 0.000062508 0.000208433 14 1 -0.000106467 0.000041110 0.000185920 15 16 0.001521799 -0.000237281 0.001737420 16 8 0.001680202 0.000254812 0.001737211 17 1 0.000043955 -0.000136749 -0.000212396 18 1 -0.000083463 -0.000066374 -0.000013238 19 8 0.000324948 0.002251687 -0.000844795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251687 RMS 0.000719176 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011629475 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16620 # 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 0.372538 1.877679 0.232563 2 6 0 -0.743749 0.880707 0.181710 3 6 0 -0.514860 -0.403249 0.719624 4 6 0 0.820727 -0.682580 1.304244 5 1 0 -2.125902 2.154231 -0.886723 6 1 0 0.590510 2.215403 1.264754 7 6 0 -1.945990 1.161784 -0.476123 8 6 0 -1.485595 -1.403279 0.569445 9 1 0 0.945953 -1.730875 1.621848 10 6 0 -2.666836 -1.124303 -0.121039 11 6 0 -2.902051 0.156167 -0.635457 12 1 0 -1.307300 -2.401472 0.964292 13 1 0 -3.406725 -1.910655 -0.266471 14 1 0 -3.825568 0.364568 -1.172465 15 16 0 2.018436 -0.288956 -0.048431 16 8 0 1.591776 1.320626 -0.292569 17 1 0 0.203804 2.762757 -0.412578 18 1 0 1.041091 -0.060339 2.187331 19 8 0 1.671891 -1.178151 -1.150202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497544 0.000000 3 C 2.495463 1.410775 0.000000 4 C 2.811459 2.480229 1.484452 0.000000 5 H 2.751633 2.161888 3.422939 4.640092 0.000000 6 H 1.107694 2.175923 2.894191 2.907380 3.465759 7 C 2.527907 1.398975 2.434600 3.771752 1.088996 8 C 3.785609 2.432543 1.401764 2.525561 3.896961 9 H 3.909038 3.427747 2.170385 1.102487 5.551871 10 C 4.286575 2.794635 2.420255 3.793369 3.409936 11 C 3.800000 2.418881 2.801406 4.280773 2.158194 12 H 4.654934 3.420924 2.163496 2.756566 4.985057 13 H 5.374323 3.883814 3.406984 4.674042 4.306800 14 H 4.678429 3.405553 3.889773 5.368302 2.484634 15 S 2.735369 3.008445 2.649633 1.849101 4.883383 16 O 1.439658 2.423458 2.904169 2.675287 3.856040 17 H 1.108170 2.189326 3.438307 3.898515 2.454108 18 H 2.832665 2.844949 2.166272 1.102536 4.938013 19 O 3.597007 3.442122 2.979698 2.644688 5.059389 6 7 8 9 10 6 H 0.000000 7 C 3.251860 0.000000 8 C 4.229483 2.807976 0.000000 9 H 3.978311 4.596988 2.669700 0.000000 10 C 4.866658 2.423200 1.396398 4.056826 0.000000 11 C 4.477637 1.396677 2.426935 4.843913 1.399841 12 H 5.000748 3.896090 1.088155 2.441153 2.158111 13 H 5.945325 3.408458 2.155673 4.748039 1.089466 14 H 5.372836 2.157141 3.411013 5.913246 2.159836 15 S 3.167844 4.243140 3.728501 2.453402 4.759711 16 O 2.056311 3.546084 4.199160 3.659746 4.913541 17 H 1.806262 2.681188 4.601554 4.988227 4.840951 18 H 2.496632 4.184522 3.287124 1.766214 4.495477 19 O 4.303208 4.361048 3.602441 2.918347 4.459442 11 12 13 14 15 11 C 0.000000 12 H 3.412323 0.000000 13 H 2.159306 2.482592 0.000000 14 H 1.088435 4.307944 2.484531 0.000000 15 S 4.975332 4.068027 5.666553 5.986896 0.000000 16 O 4.654892 4.882453 5.952048 5.570985 1.682972 17 H 4.060828 5.554140 5.907457 4.750218 3.569096 18 H 4.854212 3.534355 5.406282 5.929008 2.450734 19 O 4.792318 3.852683 5.206715 5.709862 1.457622 16 17 18 19 16 O 0.000000 17 H 2.005146 0.000000 18 H 2.891405 3.928161 0.000000 19 O 2.643074 4.269675 3.575826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644304 0.8394380 0.6951908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1298807742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744738974207E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002625 -0.000209374 -0.001288257 2 6 0.000185397 -0.000543948 -0.001253517 3 6 -0.000090412 -0.000425016 -0.000818242 4 6 -0.000250963 -0.000496015 -0.000422815 5 1 -0.000003080 -0.000050711 -0.000079763 6 1 -0.000143073 0.000071066 -0.000191551 7 6 -0.000191784 -0.000418452 -0.000562625 8 6 -0.000545835 -0.000075842 0.000103944 9 1 -0.000031024 -0.000046830 -0.000051805 10 6 -0.001067256 0.000182764 0.001164771 11 6 -0.000878437 0.000125859 0.000878726 12 1 -0.000051047 -0.000001453 0.000022469 13 1 -0.000114186 0.000062057 0.000194527 14 1 -0.000090989 0.000036070 0.000159647 15 16 0.001338049 -0.000207976 0.001399207 16 8 0.001461626 0.000249051 0.001747434 17 1 0.000045437 -0.000135283 -0.000190167 18 1 -0.000070065 -0.000063671 -0.000016730 19 8 0.000495015 0.001947704 -0.000795253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947704 RMS 0.000646622 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013636574 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43185 # 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 0.371886 1.875769 0.221265 2 6 0 -0.742171 0.875935 0.170819 3 6 0 -0.515560 -0.406737 0.712592 4 6 0 0.818528 -0.687124 1.300299 5 1 0 -2.125894 2.149705 -0.895349 6 1 0 0.575891 2.225681 1.252498 7 6 0 -1.947400 1.158479 -0.481117 8 6 0 -1.490462 -1.403977 0.570828 9 1 0 0.942592 -1.736139 1.616171 10 6 0 -2.676324 -1.122544 -0.110725 11 6 0 -2.909876 0.157010 -0.627960 12 1 0 -1.312987 -2.401661 0.967334 13 1 0 -3.421062 -1.906003 -0.246563 14 1 0 -3.837157 0.368020 -1.157397 15 16 0 2.022839 -0.289490 -0.043921 16 8 0 1.601798 1.321979 -0.280923 17 1 0 0.206186 2.753058 -0.435457 18 1 0 1.034220 -0.066817 2.186133 19 8 0 1.675651 -1.165857 -1.155838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497777 0.000000 3 C 2.497758 1.410715 0.000000 4 C 2.816421 2.480860 1.484524 0.000000 5 H 2.749685 2.161918 3.422578 4.640915 0.000000 6 H 1.107925 2.174656 2.900411 2.923284 3.452341 7 C 2.527238 1.399081 2.434133 3.772274 1.089026 8 C 3.787779 2.432683 1.401791 2.525360 3.896421 9 H 3.913739 3.427886 2.170247 1.102542 5.551857 10 C 4.288553 2.795378 2.420564 3.794018 3.409725 11 C 3.800694 2.419472 2.801364 4.281559 2.157998 12 H 4.657448 3.420951 2.163448 2.755696 4.984509 13 H 5.376534 3.884565 3.407303 4.674674 4.306640 14 H 4.678681 3.406035 3.889744 5.369265 2.484249 15 S 2.735748 3.008257 2.651326 1.848082 4.887390 16 O 1.439292 2.428419 2.908391 2.673999 3.867601 17 H 1.108322 2.188731 3.438494 3.901624 2.452372 18 H 2.841308 2.847075 2.165338 1.102726 4.939111 19 O 3.584370 3.431443 2.978037 2.645081 5.050995 6 7 8 9 10 6 H 0.000000 7 C 3.242119 0.000000 8 C 4.231891 2.807411 0.000000 9 H 3.995340 4.596681 2.668862 0.000000 10 C 4.862704 2.423136 1.396420 4.056504 0.000000 11 C 4.468343 1.396733 2.426625 4.843722 1.399764 12 H 5.006143 3.895521 1.088158 2.439579 2.158017 13 H 5.940844 3.408481 2.155777 4.747642 1.089446 14 H 5.360363 2.157165 3.410822 5.913219 2.159823 15 S 3.178120 4.248594 3.736748 2.452679 4.772901 16 O 2.054396 3.558598 4.209322 3.658635 4.930212 17 H 1.806655 2.680056 4.601322 4.990427 4.840931 18 H 2.517396 4.183972 3.281954 1.766320 4.489795 19 O 4.302567 4.357096 3.614188 2.923463 4.475916 11 12 13 14 15 11 C 0.000000 12 H 3.412011 0.000000 13 H 2.159352 2.482580 0.000000 14 H 1.088429 4.307789 2.484740 0.000000 15 S 4.987198 4.075738 5.682450 6.000975 0.000000 16 O 4.672557 4.890768 5.970777 5.591107 1.682343 17 H 4.060340 5.553993 5.907577 4.749550 3.565197 18 H 4.850269 3.527938 5.399088 5.924406 2.449508 19 O 4.801635 3.868724 5.229826 5.722223 1.457710 16 17 18 19 16 O 0.000000 17 H 2.004895 0.000000 18 H 2.887432 3.938283 0.000000 19 O 2.638230 4.246902 3.576044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715723 0.8362692 0.6929924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0474035792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748120323923E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009591 -0.000181062 -0.001160887 2 6 0.000150048 -0.000486547 -0.001113204 3 6 -0.000103469 -0.000375892 -0.000718195 4 6 -0.000225333 -0.000479752 -0.000431530 5 1 -0.000002595 -0.000047888 -0.000075243 6 1 -0.000133404 0.000063504 -0.000188530 7 6 -0.000178017 -0.000384050 -0.000528643 8 6 -0.000530255 -0.000033474 0.000165107 9 1 -0.000028139 -0.000045575 -0.000054883 10 6 -0.000972196 0.000189271 0.001086854 11 6 -0.000767490 0.000116847 0.000759135 12 1 -0.000051038 0.000003709 0.000030908 13 1 -0.000101032 0.000061756 0.000180468 14 1 -0.000077461 0.000032055 0.000136037 15 16 0.001181945 -0.000168789 0.001132794 16 8 0.001252450 0.000238919 0.001704965 17 1 0.000046268 -0.000133238 -0.000168670 18 1 -0.000058865 -0.000062991 -0.000018419 19 8 0.000608174 0.001693199 -0.000738064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704965 RMS 0.000582633 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015782018 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69753 # 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 0.371032 1.873903 0.210042 2 6 0 -0.740771 0.871218 0.160166 3 6 0 -0.516415 -0.410123 0.705810 4 6 0 0.816364 -0.691982 1.295925 5 1 0 -2.125782 2.145090 -0.904303 6 1 0 0.560899 2.236325 1.239896 7 6 0 -1.948789 1.155161 -0.486264 8 6 0 -1.495674 -1.404375 0.572869 9 1 0 0.939225 -1.741856 1.609596 10 6 0 -2.685837 -1.120557 -0.100147 11 6 0 -2.917438 0.157879 -0.620844 12 1 0 -1.319264 -2.401392 0.971540 13 1 0 -3.435386 -1.901020 -0.226265 14 1 0 -3.848114 0.371360 -1.143277 15 16 0 2.027136 -0.289938 -0.039858 16 8 0 1.611370 1.323359 -0.268578 17 1 0 0.208701 2.743014 -0.458530 18 1 0 1.027845 -0.073968 2.184619 19 8 0 1.680488 -1.154049 -1.161580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497988 0.000000 3 C 2.500024 1.410638 0.000000 4 C 2.821564 2.481575 1.484581 0.000000 5 H 2.747615 2.161967 3.422228 4.641789 0.000000 6 H 1.108151 2.173403 2.906810 2.939963 3.438629 7 C 2.526460 1.399215 2.433691 3.772825 1.089056 8 C 3.789900 2.432802 1.401842 2.525042 3.895867 9 H 3.918585 3.428030 2.170076 1.102597 5.551784 10 C 4.290391 2.796107 2.420884 3.794484 3.409514 11 C 3.801203 2.420064 2.801348 4.282237 2.157794 12 H 4.659948 3.420958 2.163407 2.754672 4.983950 13 H 5.378590 3.885304 3.407629 4.675064 4.306485 14 H 4.678707 3.406523 3.889737 5.370080 2.483879 15 S 2.736300 3.008256 2.653322 1.847139 4.891151 16 O 1.438963 2.433273 2.912363 2.672322 3.878878 17 H 1.108465 2.188127 3.438568 3.904685 2.450721 18 H 2.850361 2.849524 2.164397 1.102924 4.940751 19 O 3.572746 3.422165 2.977743 2.645666 5.043630 6 7 8 9 10 6 H 0.000000 7 C 3.232194 0.000000 8 C 4.234279 2.806831 0.000000 9 H 4.013196 4.596299 2.667851 0.000000 10 C 4.858567 2.423060 1.396421 4.055898 0.000000 11 C 4.458825 1.396769 2.426315 4.843316 1.399702 12 H 5.011531 3.894940 1.088164 2.437801 2.157909 13 H 5.936123 3.408491 2.155865 4.746888 1.089427 14 H 5.347616 2.157184 3.410625 5.912919 2.159821 15 S 3.188986 4.253889 3.745343 2.452003 4.785988 16 O 2.052436 3.570772 4.219276 3.657166 4.946422 17 H 1.807049 2.678956 4.601034 4.992482 4.840864 18 H 2.539290 4.183865 3.276564 1.766453 4.484076 19 O 4.302930 4.354326 3.627531 2.928209 4.493613 11 12 13 14 15 11 C 0.000000 12 H 3.411703 0.000000 13 H 2.159405 2.482555 0.000000 14 H 1.088424 4.307631 2.484948 0.000000 15 S 4.998690 4.084061 5.698200 6.014433 0.000000 16 O 4.689621 4.899008 5.989003 5.610469 1.681637 17 H 4.059804 5.553799 5.907653 4.748827 3.561010 18 H 4.846611 3.520992 5.391745 5.920150 2.448167 19 O 4.811911 3.886461 5.254042 5.735211 1.457777 16 17 18 19 16 O 0.000000 17 H 2.004740 0.000000 18 H 2.882915 3.948749 0.000000 19 O 2.634346 4.224635 3.576250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784603 0.8330577 0.6907660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9578106595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751187666407E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014373 -0.000159481 -0.001045913 2 6 0.000123076 -0.000437511 -0.000983313 3 6 -0.000111699 -0.000336454 -0.000627593 4 6 -0.000200839 -0.000465852 -0.000429633 5 1 -0.000001654 -0.000045139 -0.000070341 6 1 -0.000122393 0.000055458 -0.000184777 7 6 -0.000160999 -0.000351994 -0.000492318 8 6 -0.000509071 -0.000000780 0.000208715 9 1 -0.000025244 -0.000044363 -0.000057356 10 6 -0.000882681 0.000194064 0.001007030 11 6 -0.000667031 0.000109931 0.000653386 12 1 -0.000050224 0.000007807 0.000036587 13 1 -0.000088901 0.000061365 0.000166327 14 1 -0.000065688 0.000028808 0.000115267 15 16 0.001046783 -0.000128511 0.000925021 16 8 0.001057446 0.000224727 0.001623606 17 1 0.000046564 -0.000130571 -0.000148141 18 1 -0.000049572 -0.000063113 -0.000018961 19 8 0.000676498 0.001481609 -0.000677592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623606 RMS 0.000525218 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018055689 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96322 # 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 0.370026 1.872042 0.198879 2 6 0 -0.739516 0.866530 0.149783 3 6 0 -0.517403 -0.413448 0.699289 4 6 0 0.814244 -0.697182 1.291175 5 1 0 -2.125513 2.140400 -0.913530 6 1 0 0.545707 2.247237 1.226914 7 6 0 -1.950122 1.151833 -0.491529 8 6 0 -1.501195 -1.404504 0.575507 9 1 0 0.935879 -1.748076 1.602106 10 6 0 -2.695352 -1.118336 -0.089358 11 6 0 -2.924729 0.158793 -0.614102 12 1 0 -1.326086 -2.400711 0.976787 13 1 0 -3.449674 -1.895691 -0.205676 14 1 0 -3.858447 0.374632 -1.130086 15 16 0 2.031344 -0.290282 -0.036152 16 8 0 1.620427 1.324736 -0.255754 17 1 0 0.211342 2.732623 -0.481722 18 1 0 1.021915 -0.081890 2.182901 19 8 0 1.686257 -1.142618 -1.167390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498182 0.000000 3 C 2.502280 1.410543 0.000000 4 C 2.826899 2.482366 1.484628 0.000000 5 H 2.745394 2.162029 3.421891 4.642711 0.000000 6 H 1.108373 2.172178 2.913388 2.957337 3.424665 7 C 2.525559 1.399373 2.433276 3.773408 1.089087 8 C 3.791975 2.432897 1.401913 2.524628 3.895297 9 H 3.923582 3.428171 2.169871 1.102656 5.551648 10 C 4.292084 2.796815 2.421217 3.794800 3.409301 11 C 3.801522 2.420654 2.801369 4.282837 2.157584 12 H 4.662441 3.420944 2.163374 2.753518 4.983379 13 H 5.380482 3.886022 3.407964 4.675252 4.306330 14 H 4.678500 3.407016 3.889763 5.370785 2.483524 15 S 2.736944 3.008396 2.655589 1.846266 4.894636 16 O 1.438659 2.437980 2.916112 2.670407 3.889736 17 H 1.108601 2.187517 3.438548 3.907712 2.449098 18 H 2.859922 2.852316 2.163455 1.103126 4.942951 19 O 3.561928 3.414088 2.978640 2.646387 5.037087 6 7 8 9 10 6 H 0.000000 7 C 3.222129 0.000000 8 C 4.236667 2.806236 0.000000 9 H 4.031815 4.595844 2.666698 0.000000 10 C 4.854288 2.422969 1.396405 4.055054 0.000000 11 C 4.449141 1.396786 2.426007 4.842728 1.399652 12 H 5.016930 3.894347 1.088171 2.435866 2.157786 13 H 5.931208 3.408485 2.155941 4.745834 1.089409 14 H 5.334666 2.157198 3.410426 5.912387 2.159828 15 S 3.200227 4.259006 3.754257 2.451345 4.798975 16 O 2.050448 3.582500 4.228980 3.655465 4.962080 17 H 1.807439 2.677857 4.600688 4.994392 4.840733 18 H 2.562327 4.184215 3.270949 1.766607 4.478332 19 O 4.304029 4.352533 3.642269 2.932534 4.512343 11 12 13 14 15 11 C 0.000000 12 H 3.411399 0.000000 13 H 2.159463 2.482517 0.000000 14 H 1.088419 4.307469 2.485155 0.000000 15 S 5.009825 4.092956 5.713811 6.027307 0.000000 16 O 4.705983 4.907142 6.006628 5.628962 1.680881 17 H 4.059195 5.553561 5.907666 4.748018 3.556528 18 H 4.843258 3.513509 5.384263 5.916268 2.446747 19 O 4.822964 3.905701 5.279185 5.748667 1.457828 16 17 18 19 16 O 0.000000 17 H 2.004676 0.000000 18 H 2.878168 3.959637 0.000000 19 O 2.631207 4.202738 3.576443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851249 0.8298246 0.6885304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8628763809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753965967903E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013839 -0.000142725 -0.000941826 2 6 0.000102255 -0.000394534 -0.000864036 3 6 -0.000115963 -0.000303594 -0.000545975 4 6 -0.000178042 -0.000450981 -0.000418757 5 1 -0.000000609 -0.000042447 -0.000065105 6 1 -0.000110678 0.000047245 -0.000180338 7 6 -0.000143354 -0.000321896 -0.000454146 8 6 -0.000482715 0.000023777 0.000236641 9 1 -0.000022473 -0.000042743 -0.000058848 10 6 -0.000797696 0.000196264 0.000926178 11 6 -0.000576900 0.000104337 0.000561047 12 1 -0.000048587 0.000010978 0.000039851 13 1 -0.000077601 0.000060692 0.000152199 14 1 -0.000055471 0.000026099 0.000097300 15 16 0.000927494 -0.000092421 0.000763255 16 8 0.000879712 0.000207599 0.001516359 17 1 0.000046457 -0.000127372 -0.000128738 18 1 -0.000041879 -0.000063278 -0.000018857 19 8 0.000709890 0.001305003 -0.000616203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516359 RMS 0.000472952 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020486441 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22893 # 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 0.368911 1.870158 0.187751 2 6 0 -0.738380 0.861852 0.139687 3 6 0 -0.518510 -0.416739 0.693028 4 6 0 0.812170 -0.702735 1.286103 5 1 0 -2.125065 2.135644 -0.922970 6 1 0 0.530449 2.258343 1.213512 7 6 0 -1.951379 1.148499 -0.496875 8 6 0 -1.506985 -1.404391 0.578673 9 1 0 0.932569 -1.754812 1.593722 10 6 0 -2.704847 -1.115882 -0.078409 11 6 0 -2.931750 0.159764 -0.607710 12 1 0 -1.333391 -2.399665 0.982941 13 1 0 -3.463897 -1.890012 -0.184887 14 1 0 -3.868189 0.377871 -1.117767 15 16 0 2.035474 -0.290519 -0.032723 16 8 0 1.628936 1.326082 -0.242628 17 1 0 0.214111 2.721876 -0.504998 18 1 0 1.016377 -0.090626 2.181065 19 8 0 1.692826 -1.131462 -1.173243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498360 0.000000 3 C 2.504539 1.410434 0.000000 4 C 2.832425 2.483225 1.484668 0.000000 5 H 2.743010 2.162101 3.421568 4.643678 0.000000 6 H 1.108589 2.170993 2.920151 2.975335 3.410479 7 C 2.524529 1.399551 2.432890 3.774026 1.089119 8 C 3.794006 2.432966 1.402005 2.524134 3.894715 9 H 3.928724 3.428297 2.169636 1.102720 5.551442 10 C 4.293631 2.797498 2.421567 3.794995 3.409084 11 C 3.801654 2.421240 2.801429 4.283382 2.157367 12 H 4.664927 3.420908 2.163349 2.752255 4.982797 13 H 5.382208 3.886715 3.408310 4.675274 4.306175 14 H 4.678067 3.407511 3.889825 5.371411 2.483181 15 S 2.737620 3.008646 2.658097 1.845453 4.897845 16 O 1.438369 2.442510 2.919657 2.668375 3.900100 17 H 1.108732 2.186903 3.438445 3.910713 2.447471 18 H 2.870050 2.855452 2.162517 1.103329 4.945702 19 O 3.551728 3.407029 2.980571 2.647214 5.031193 6 7 8 9 10 6 H 0.000000 7 C 3.211953 0.000000 8 C 4.239078 2.805626 0.000000 9 H 4.051132 4.595320 2.665434 0.000000 10 C 4.849906 2.422860 1.396377 4.054016 0.000000 11 C 4.439336 1.396785 2.425705 4.841990 1.399614 12 H 5.022360 3.893742 1.088180 2.433816 2.157649 13 H 5.926143 3.408460 2.156005 4.744538 1.089391 14 H 5.321564 2.157205 3.410228 5.911665 2.159845 15 S 3.211682 4.263942 3.763447 2.450690 4.811855 16 O 2.048445 3.593721 4.238398 3.653631 4.977131 17 H 1.807819 2.676739 4.600283 4.996153 4.840525 18 H 2.586492 4.185017 3.265117 1.766779 4.472569 19 O 4.305635 4.351542 3.658208 2.936435 4.531934 11 12 13 14 15 11 C 0.000000 12 H 3.411099 0.000000 13 H 2.159524 2.482463 0.000000 14 H 1.088415 4.307306 2.485360 0.000000 15 S 5.020625 4.102356 5.729277 6.039644 0.000000 16 O 4.721593 4.915139 6.023583 5.646535 1.680099 17 H 4.058499 5.553279 5.907600 4.747106 3.551750 18 H 4.840213 3.505505 5.376651 5.912763 2.445276 19 O 4.834645 3.926252 5.305095 5.762469 1.457867 16 17 18 19 16 O 0.000000 17 H 2.004696 0.000000 18 H 2.873426 3.970986 0.000000 19 O 2.628621 4.181072 3.576632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915978 0.8265869 0.6863000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7641117215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756475802086E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009686 -0.000129045 -0.000847460 2 6 0.000085696 -0.000355618 -0.000755419 3 6 -0.000117014 -0.000275235 -0.000472908 4 6 -0.000157115 -0.000433298 -0.000400812 5 1 0.000000285 -0.000039779 -0.000059580 6 1 -0.000098789 0.000039118 -0.000175441 7 6 -0.000126622 -0.000293294 -0.000414464 8 6 -0.000451543 0.000041700 0.000251042 9 1 -0.000019900 -0.000040500 -0.000059245 10 6 -0.000716755 0.000195534 0.000844998 11 6 -0.000496735 0.000099162 0.000481273 12 1 -0.000046170 0.000013344 0.000041074 13 1 -0.000067006 0.000059596 0.000138188 14 1 -0.000046631 0.000023751 0.000081969 15 16 0.000820481 -0.000063008 0.000636383 16 8 0.000720751 0.000188959 0.001394468 17 1 0.000046083 -0.000123828 -0.000110531 18 1 -0.000035499 -0.000063044 -0.000018457 19 8 0.000716170 0.001155486 -0.000555077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394468 RMS 0.000424861 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023141602 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49466 # 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 0.367724 1.868228 0.176622 2 6 0 -0.737343 0.857176 0.129881 3 6 0 -0.519717 -0.420014 0.687020 4 6 0 0.810142 -0.708632 1.280754 5 1 0 -2.124442 2.130838 -0.932556 6 1 0 0.515220 2.269608 1.199645 7 6 0 -1.952558 1.145165 -0.502261 8 6 0 -1.512994 -1.404065 0.582295 9 1 0 0.929299 -1.762050 1.584493 10 6 0 -2.714295 -1.113208 -0.067348 11 6 0 -2.938516 0.160802 -0.601634 12 1 0 -1.341104 -2.398298 0.989864 13 1 0 -3.478019 -1.883999 -0.163987 14 1 0 -3.877387 0.381105 -1.106238 15 16 0 2.039535 -0.290654 -0.029503 16 8 0 1.636888 1.327376 -0.229328 17 1 0 0.217017 2.710757 -0.528361 18 1 0 1.011181 -0.100178 2.179170 19 8 0 1.700080 -1.120493 -1.179115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498526 0.000000 3 C 2.506812 1.410312 0.000000 4 C 2.838142 2.484145 1.484704 0.000000 5 H 2.740461 2.162181 3.421259 4.644686 0.000000 6 H 1.108800 2.169856 2.927105 2.993906 3.396079 7 C 2.523372 1.399745 2.432531 3.774681 1.089151 8 C 3.795994 2.433008 1.402114 2.523575 3.894121 9 H 3.934004 3.428402 2.169371 1.102790 5.551166 10 C 4.295034 2.798152 2.421934 3.795091 3.408862 11 C 3.801606 2.421820 2.801529 4.283892 2.157143 12 H 4.667408 3.420850 2.163331 2.750899 4.982207 13 H 5.383768 3.887378 3.408668 4.675157 4.306017 14 H 4.677417 3.408007 3.889925 5.371981 2.482851 15 S 2.738287 3.008982 2.660811 1.844692 4.900799 16 O 1.438087 2.446853 2.923014 2.666306 3.909947 17 H 1.108860 2.186286 3.438263 3.913684 2.445835 18 H 2.880773 2.858924 2.161586 1.103532 4.948980 19 O 3.541984 3.400835 2.983392 2.648127 5.025824 6 7 8 9 10 6 H 0.000000 7 C 3.201685 0.000000 8 C 4.241538 2.805005 0.000000 9 H 4.071098 4.594730 2.664085 0.000000 10 C 4.845460 2.422734 1.396338 4.052821 0.000000 11 C 4.429443 1.396767 2.425409 4.841126 1.399584 12 H 5.027852 3.893127 1.088190 2.431692 2.157501 13 H 5.920972 3.408416 2.156061 4.743049 1.089373 14 H 5.308347 2.157208 3.410034 5.910785 2.159871 15 S 3.223242 4.268710 3.772857 2.450024 4.824617 16 O 2.046437 3.604416 4.247500 3.651737 4.991541 17 H 1.808188 2.675596 4.599811 4.997750 4.840231 18 H 2.611768 4.186251 3.259078 1.766965 4.466793 19 O 4.307572 4.351218 3.675163 2.939937 4.552228 11 12 13 14 15 11 C 0.000000 12 H 3.410804 0.000000 13 H 2.159586 2.482395 0.000000 14 H 1.088411 4.307140 2.485564 0.000000 15 S 5.031117 4.112176 5.744584 6.051495 0.000000 16 O 4.736436 4.922957 6.039824 5.663182 1.679309 17 H 4.057713 5.552945 5.907440 4.746090 3.546675 18 H 4.837467 3.497005 5.368922 5.909622 2.443774 19 O 4.846831 3.947917 5.331617 5.776525 1.457899 16 17 18 19 16 O 0.000000 17 H 2.004793 0.000000 18 H 2.868847 3.982810 0.000000 19 O 2.626434 4.159499 3.576828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979083 0.8233590 0.6840850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6627719729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758734838297E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003175 -0.000117031 -0.000761919 2 6 0.000072276 -0.000319543 -0.000657063 3 6 -0.000115303 -0.000249620 -0.000407974 4 6 -0.000138015 -0.000412011 -0.000377622 5 1 0.000000881 -0.000037096 -0.000053824 6 1 -0.000087118 0.000031240 -0.000170422 7 6 -0.000111983 -0.000265934 -0.000373771 8 6 -0.000416498 0.000054146 0.000253934 9 1 -0.000017557 -0.000037571 -0.000058578 10 6 -0.000639404 0.000191545 0.000764388 11 6 -0.000425813 0.000094145 0.000412883 12 1 -0.000043064 0.000015001 0.000040620 13 1 -0.000057049 0.000057994 0.000124401 14 1 -0.000039002 0.000021641 0.000069035 15 16 0.000723284 -0.000040865 0.000535289 16 8 0.000580721 0.000170131 0.001266907 17 1 0.000045581 -0.000120195 -0.000093492 18 1 -0.000030181 -0.000062180 -0.000017989 19 8 0.000701421 0.001026204 -0.000494802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266907 RMS 0.000380294 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026142697 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76038 # 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 0.366492 1.866238 0.165449 2 6 0 -0.736392 0.852500 0.120359 3 6 0 -0.521008 -0.423280 0.681249 4 6 0 0.808158 -0.714854 1.275172 5 1 0 -2.123672 2.126000 -0.942209 6 1 0 0.500081 2.281032 1.185252 7 6 0 -1.953668 1.141839 -0.507645 8 6 0 -1.519172 -1.403550 0.586294 9 1 0 0.926070 -1.769759 1.574481 10 6 0 -2.723670 -1.110328 -0.056223 11 6 0 -2.945046 0.161911 -0.595828 12 1 0 -1.349136 -2.396652 0.997412 13 1 0 -3.491999 -1.877677 -0.143061 14 1 0 -3.886099 0.384351 -1.095399 15 16 0 2.043533 -0.290701 -0.026437 16 8 0 1.644295 1.328600 -0.215936 17 1 0 0.220076 2.699235 -0.551855 18 1 0 1.006283 -0.110519 2.177256 19 8 0 1.707910 -1.109647 -1.184984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498683 0.000000 3 C 2.509104 1.410178 0.000000 4 C 2.844045 2.485121 1.484737 0.000000 5 H 2.737755 2.162268 3.420962 4.645736 0.000000 6 H 1.109007 2.168771 2.934271 3.013027 3.381451 7 C 2.522093 1.399953 2.432197 3.775372 1.089183 8 C 3.797940 2.433023 1.402239 2.522958 3.893516 9 H 3.939413 3.428482 2.169079 1.102866 5.550819 10 C 4.296300 2.798777 2.422317 3.795106 3.408635 11 C 3.801389 2.422394 2.801667 4.284379 2.156915 12 H 4.669880 3.420770 2.163319 2.749457 4.981608 13 H 5.385168 3.888011 3.409039 4.674922 4.305855 14 H 4.676565 3.408502 3.890062 5.372515 2.482531 15 S 2.738919 3.009392 2.663695 1.843975 4.903538 16 O 1.437808 2.451007 2.926186 2.664251 3.919298 17 H 1.108985 2.185666 3.438001 3.916615 2.444203 18 H 2.892104 2.862717 2.160666 1.103735 4.952747 19 O 3.532559 3.395372 2.986972 2.649110 5.020894 6 7 8 9 10 6 H 0.000000 7 C 3.191324 0.000000 8 C 4.244087 2.804371 0.000000 9 H 4.091683 4.594077 2.662673 0.000000 10 C 4.840987 2.422590 1.396289 4.051499 0.000000 11 C 4.419482 1.396734 2.425119 4.840158 1.399562 12 H 5.033450 3.892503 1.088201 2.429519 2.157341 13 H 5.915740 3.408352 2.156109 4.741406 1.089355 14 H 5.295030 2.157205 3.409843 5.909773 2.159906 15 S 3.234849 4.273330 3.782425 2.449342 4.837241 16 O 2.044427 3.614598 4.256259 3.649832 5.005298 17 H 1.808546 2.674435 4.599262 4.999164 4.839842 18 H 2.638148 4.187888 3.252846 1.767159 4.461009 19 O 4.309707 4.351452 3.692948 2.943072 4.573074 11 12 13 14 15 11 C 0.000000 12 H 3.410512 0.000000 13 H 2.159647 2.482313 0.000000 14 H 1.088407 4.306973 2.485766 0.000000 15 S 5.041328 4.122317 5.759706 6.062913 0.000000 16 O 4.750531 4.930553 6.055332 5.678937 1.678523 17 H 4.056839 5.552542 5.907177 4.744977 3.541296 18 H 4.834999 3.488042 5.361088 5.906824 2.442257 19 O 4.859421 3.970486 5.358594 5.790769 1.457925 16 17 18 19 16 O 0.000000 17 H 2.004964 0.000000 18 H 2.864523 3.995108 0.000000 19 O 2.624529 4.137885 3.577037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040827 0.8201535 0.6818923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5599010669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760758843450E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004876 -0.000105674 -0.000684482 2 6 0.000061160 -0.000285417 -0.000568478 3 6 -0.000111277 -0.000225785 -0.000350640 4 6 -0.000120593 -0.000387052 -0.000350755 5 1 0.000001122 -0.000034364 -0.000047918 6 1 -0.000075923 0.000023671 -0.000165674 7 6 -0.000099786 -0.000239611 -0.000332563 8 6 -0.000378451 0.000062102 0.000247351 9 1 -0.000015442 -0.000034005 -0.000056950 10 6 -0.000565557 0.000184373 0.000685108 11 6 -0.000363364 0.000089025 0.000354616 12 1 -0.000039392 0.000016027 0.000038825 13 1 -0.000047709 0.000055847 0.000110952 14 1 -0.000032428 0.000019698 0.000058230 15 16 0.000634264 -0.000025489 0.000452980 16 8 0.000458721 0.000152202 0.001140269 17 1 0.000045087 -0.000116766 -0.000077502 18 1 -0.000025724 -0.000060602 -0.000017580 19 8 0.000670418 0.000911819 -0.000435790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140269 RMS 0.000338824 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029669076 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.02612 # 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 0.365240 1.864184 0.154175 2 6 0 -0.735515 0.847826 0.111109 3 6 0 -0.522365 -0.426538 0.675692 4 6 0 0.806219 -0.721372 1.269391 5 1 0 -2.122802 2.121155 -0.951844 6 1 0 0.485062 2.292653 1.170250 7 6 0 -1.954731 1.138535 -0.512979 8 6 0 -1.525461 -1.402870 0.590590 9 1 0 0.922877 -1.777892 1.563757 10 6 0 -2.732943 -1.107266 -0.045078 11 6 0 -2.951365 0.163095 -0.590243 12 1 0 -1.357391 -2.394768 1.005437 13 1 0 -3.505788 -1.871085 -0.122196 14 1 0 -3.894388 0.387625 -1.085135 15 16 0 2.047469 -0.290675 -0.023482 16 8 0 1.651184 1.329744 -0.202494 17 1 0 0.223312 2.687263 -0.575565 18 1 0 1.001646 -0.121599 2.175346 19 8 0 1.716214 -1.098879 -1.190827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498833 0.000000 3 C 2.511421 1.410033 0.000000 4 C 2.850136 2.486151 1.484770 0.000000 5 H 2.734897 2.162360 3.420674 4.646828 0.000000 6 H 1.109211 2.167743 2.941682 3.032708 3.366548 7 C 2.520700 1.400174 2.431886 3.776102 1.089216 8 C 3.799849 2.433013 1.402379 2.522289 3.892900 9 H 3.944946 3.428534 2.168764 1.102948 5.550403 10 C 4.297436 2.799374 2.422717 3.795051 3.408401 11 C 3.801017 2.422961 2.801839 4.284853 2.156680 12 H 4.672342 3.420668 2.163315 2.747933 4.981000 13 H 5.386416 3.888614 3.409421 4.674586 4.305688 14 H 4.675527 3.408998 3.890234 5.373023 2.482219 15 S 2.739503 3.009867 2.666711 1.843292 4.906112 16 O 1.437530 2.454979 2.929172 2.662234 3.928209 17 H 1.109109 2.185040 3.437650 3.919495 2.442604 18 H 2.904046 2.866808 2.159759 1.103936 4.956959 19 O 3.523338 3.390527 2.991182 2.650146 5.016351 6 7 8 9 10 6 H 0.000000 7 C 3.180855 0.000000 8 C 4.246775 2.803726 0.000000 9 H 4.112890 4.593366 2.661213 0.000000 10 C 4.836530 2.422430 1.396233 4.050075 0.000000 11 C 4.409465 1.396686 2.424833 4.839101 1.399547 12 H 5.039218 3.891868 1.088213 2.427319 2.157171 13 H 5.910500 3.408270 2.156150 4.739640 1.089338 14 H 5.281616 2.157197 3.409654 5.908649 2.159947 15 S 3.246490 4.277833 3.792083 2.448642 4.849703 16 O 2.042415 3.624305 4.264649 3.647941 5.018402 17 H 1.808894 2.673265 4.598621 5.000370 4.839350 18 H 2.665651 4.189893 3.246441 1.767358 4.455219 19 O 4.311949 4.352165 3.711376 2.945874 4.594323 11 12 13 14 15 11 C 0.000000 12 H 3.410222 0.000000 13 H 2.159709 2.482218 0.000000 14 H 1.088404 4.306803 2.485967 0.000000 15 S 5.051284 4.132669 5.774608 6.073950 0.000000 16 O 4.763914 4.937875 6.070100 5.693858 1.677750 17 H 4.055886 5.552048 5.906798 4.743781 3.535599 18 H 4.832787 3.478655 5.353164 5.904337 2.440734 19 O 4.872327 3.993739 5.385868 5.805146 1.457949 16 17 18 19 16 O 0.000000 17 H 2.005208 0.000000 18 H 2.860493 4.007871 0.000000 19 O 2.622831 4.116088 3.577262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101432 0.8169823 0.6797268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4563926459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762562375314E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013999 -0.000094342 -0.000614508 2 6 0.000051854 -0.000252754 -0.000489014 3 6 -0.000105321 -0.000203161 -0.000300288 4 6 -0.000104692 -0.000358829 -0.000321474 5 1 0.000001019 -0.000031563 -0.000041962 6 1 -0.000065339 0.000016369 -0.000161602 7 6 -0.000089982 -0.000214246 -0.000291430 8 6 -0.000338432 0.000066353 0.000233238 9 1 -0.000013533 -0.000029914 -0.000054495 10 6 -0.000495270 0.000174249 0.000607931 11 6 -0.000308528 0.000083759 0.000305164 12 1 -0.000035301 0.000016484 0.000036009 13 1 -0.000039002 0.000053161 0.000097951 14 1 -0.000026763 0.000017882 0.000049274 15 16 0.000552383 -0.000015844 0.000384415 16 8 0.000353132 0.000135964 0.001018937 17 1 0.000044728 -0.000113848 -0.000062353 18 1 -0.000021966 -0.000058318 -0.000017284 19 8 0.000627016 0.000808598 -0.000378509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018937 RMS 0.000300187 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033993119 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29186 # 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 0.363987 1.862065 0.142730 2 6 0 -0.734706 0.843165 0.102117 3 6 0 -0.523767 -0.429783 0.670326 4 6 0 0.804324 -0.728153 1.263445 5 1 0 -2.121889 2.116330 -0.961364 6 1 0 0.470168 2.304545 1.154527 7 6 0 -1.955772 1.135268 -0.518213 8 6 0 -1.531802 -1.402051 0.595098 9 1 0 0.919716 -1.786396 1.552396 10 6 0 -2.742079 -1.104050 -0.033961 11 6 0 -2.957496 0.164355 -0.584825 12 1 0 -1.365767 -2.392689 1.013791 13 1 0 -3.519330 -1.864272 -0.101478 14 1 0 -3.902319 0.390938 -1.075324 15 16 0 2.051343 -0.290594 -0.020606 16 8 0 1.657587 1.330798 -0.189004 17 1 0 0.226759 2.674773 -0.599614 18 1 0 0.997236 -0.133356 2.173453 19 8 0 1.724888 -1.088160 -1.196617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498978 0.000000 3 C 2.513769 1.409878 0.000000 4 C 2.856419 2.487235 1.484803 0.000000 5 H 2.731896 2.162456 3.420395 4.647966 0.000000 6 H 1.109413 2.166776 2.949391 3.052995 3.351295 7 C 2.519199 1.400405 2.431594 3.776873 1.089248 8 C 3.801725 2.432979 1.402533 2.521569 3.892272 9 H 3.950603 3.428558 2.168429 1.103035 5.549921 10 C 4.298454 2.799948 2.423131 3.794935 3.408161 11 C 3.800501 2.423524 2.802043 4.285319 2.156439 12 H 4.674798 3.420547 2.163315 2.746325 4.980383 13 H 5.387521 3.889190 3.409815 4.674160 4.305513 14 H 4.674317 3.409493 3.890436 5.373517 2.481914 15 S 2.740034 3.010405 2.669822 1.842635 4.908582 16 O 1.437252 2.458782 2.931962 2.660253 3.936755 17 H 1.109233 2.184406 3.437194 3.922305 2.441080 18 H 2.916599 2.871176 2.158868 1.104134 4.961563 19 O 3.514218 3.386197 2.995894 2.651217 5.012165 6 7 8 9 10 6 H 0.000000 7 C 3.170245 0.000000 8 C 4.249670 2.803069 0.000000 9 H 4.134753 4.592599 2.659714 0.000000 10 C 4.832137 2.422255 1.396170 4.048563 0.000000 11 C 4.399391 1.396625 2.424551 4.837966 1.399537 12 H 5.045242 3.891224 1.088226 2.425101 2.156991 13 H 5.905309 3.408170 2.156185 4.737773 1.089319 14 H 5.268089 2.157184 3.409467 5.907428 2.159995 15 S 3.258189 4.282250 3.801757 2.447925 4.861973 16 O 2.040398 3.633590 4.272644 3.646070 5.030863 17 H 1.809234 2.672105 4.597866 5.001336 4.838746 18 H 2.694322 4.192223 3.239881 1.767559 4.449427 19 O 4.314238 4.353289 3.730255 2.948373 4.615822 11 12 13 14 15 11 C 0.000000 12 H 3.409934 0.000000 13 H 2.159770 2.482113 0.000000 14 H 1.088402 4.306632 2.486167 0.000000 15 S 5.061007 4.143117 5.789249 6.084653 0.000000 16 O 4.776637 4.944871 6.084128 5.708017 1.676995 17 H 4.054861 5.551431 5.906290 4.742519 3.529555 18 H 4.830801 3.468888 5.345162 5.902124 2.439213 19 O 4.885469 4.017443 5.413271 5.819613 1.457973 16 17 18 19 16 O 0.000000 17 H 2.005527 0.000000 18 H 2.856749 4.021085 0.000000 19 O 2.621292 4.093955 3.577499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161086 0.8138573 0.6775920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3530551958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764159324871E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023973 -0.000082712 -0.000551371 2 6 0.000044074 -0.000221325 -0.000417982 3 6 -0.000097821 -0.000181500 -0.000256221 4 6 -0.000090180 -0.000328057 -0.000290787 5 1 0.000000632 -0.000028686 -0.000036074 6 1 -0.000055404 0.000009196 -0.000158594 7 6 -0.000082211 -0.000189858 -0.000251015 8 6 -0.000297536 0.000067552 0.000213489 9 1 -0.000011806 -0.000025449 -0.000051361 10 6 -0.000428760 0.000161565 0.000533618 11 6 -0.000260449 0.000078387 0.000263226 12 1 -0.000030955 0.000016426 0.000032468 13 1 -0.000030968 0.000049970 0.000085511 14 1 -0.000021869 0.000016177 0.000041890 15 16 0.000477022 -0.000010743 0.000326155 16 8 0.000261934 0.000121957 0.000905477 17 1 0.000044621 -0.000111742 -0.000047750 18 1 -0.000018783 -0.000055401 -0.000017106 19 8 0.000574487 0.000714244 -0.000323573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905477 RMS 0.000264248 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039444716 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55761 # 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 0.362754 1.859884 0.131030 2 6 0 -0.733958 0.838529 0.093366 3 6 0 -0.525192 -0.433006 0.665122 4 6 0 0.802473 -0.735157 1.257365 5 1 0 -2.120998 2.111563 -0.970665 6 1 0 0.455393 2.316810 1.137945 7 6 0 -1.956820 1.132055 -0.523291 8 6 0 -1.538134 -1.401117 0.599735 9 1 0 0.916582 -1.795210 1.540481 10 6 0 -2.751043 -1.100711 -0.022919 11 6 0 -2.963464 0.165690 -0.579515 12 1 0 -1.374156 -2.390459 1.022324 13 1 0 -3.532567 -1.857297 -0.080999 14 1 0 -3.909952 0.394300 -1.065840 15 16 0 2.055152 -0.290475 -0.017783 16 8 0 1.663544 1.331759 -0.175444 17 1 0 0.230463 2.661672 -0.624160 18 1 0 0.993025 -0.145714 2.171583 19 8 0 1.733826 -1.077473 -1.202328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499121 0.000000 3 C 2.516158 1.409712 0.000000 4 C 2.862904 2.488373 1.484838 0.000000 5 H 2.728755 2.162558 3.420121 4.649152 0.000000 6 H 1.109613 2.165876 2.957465 3.073960 3.335589 7 C 2.517597 1.400648 2.431317 3.777687 1.089281 8 C 3.803576 2.432925 1.402699 2.520798 3.891633 9 H 3.956386 3.428557 2.168079 1.103127 5.549380 10 C 4.299366 2.800500 2.423559 3.794764 3.407914 11 C 3.799855 2.424083 2.802272 4.285784 2.156192 12 H 4.677251 3.420406 2.163320 2.744628 4.979756 13 H 5.388499 3.889742 3.410220 4.673649 4.305331 14 H 4.672949 3.409990 3.890664 5.374003 2.481613 15 S 2.740511 3.011003 2.672985 1.841995 4.911008 16 O 1.436975 2.462428 2.934538 2.658293 3.945026 17 H 1.109359 2.183759 3.436612 3.925020 2.439684 18 H 2.929765 2.875794 2.157996 1.104331 4.966504 19 O 3.505103 3.382284 3.000979 2.652299 5.008322 6 7 8 9 10 6 H 0.000000 7 C 3.159450 0.000000 8 C 4.252859 2.802400 0.000000 9 H 4.157336 4.591784 2.658184 0.000000 10 C 4.827865 2.422066 1.396098 4.046977 0.000000 11 C 4.389256 1.396551 2.424270 4.836763 1.399533 12 H 5.051634 3.890569 1.088240 2.422868 2.156803 13 H 5.900239 3.408053 2.156215 4.735819 1.089301 14 H 5.254422 2.157166 3.409279 5.906123 2.160049 15 S 3.269996 4.286613 3.811372 2.447193 4.874014 16 O 2.038368 3.642515 4.280217 3.644213 5.042692 17 H 1.809568 2.670976 4.596968 5.002023 4.838015 18 H 2.724240 4.194833 3.233189 1.767759 4.443636 19 O 4.316529 4.354765 3.749387 2.950600 4.637413 11 12 13 14 15 11 C 0.000000 12 H 3.409646 0.000000 13 H 2.159832 2.481999 0.000000 14 H 1.088399 4.306457 2.486367 0.000000 15 S 5.070516 4.153541 5.803579 6.095064 0.000000 16 O 4.788757 4.951482 6.097423 5.721494 1.676263 17 H 4.053775 5.550652 5.905633 4.741212 3.523117 18 H 4.829008 3.458789 5.337099 5.900145 2.437702 19 O 4.898764 4.041357 5.440626 5.834122 1.458000 16 17 18 19 16 O 0.000000 17 H 2.005925 0.000000 18 H 2.853254 4.034737 0.000000 19 O 2.619891 4.071312 3.577742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219941 0.8107913 0.6754915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2506736056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765563397028E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000034732 -0.000070698 -0.000494406 2 6 0.000037634 -0.000191058 -0.000354724 3 6 -0.000089189 -0.000160803 -0.000217716 4 6 -0.000076970 -0.000295630 -0.000259523 5 1 0.000000050 -0.000025746 -0.000030378 6 1 -0.000046084 0.000001933 -0.000157006 7 6 -0.000075901 -0.000166544 -0.000212009 8 6 -0.000256858 0.000066294 0.000189963 9 1 -0.000010236 -0.000020782 -0.000047702 10 6 -0.000366387 0.000146869 0.000462911 11 6 -0.000218344 0.000072946 0.000227566 12 1 -0.000026524 0.000015911 0.000028484 13 1 -0.000023668 0.000046333 0.000073746 14 1 -0.000017623 0.000014577 0.000035812 15 16 0.000407858 -0.000009024 0.000275925 16 8 0.000182956 0.000110522 0.000801097 17 1 0.000044860 -0.000110735 -0.000033329 18 1 -0.000016077 -0.000051963 -0.000017020 19 8 0.000515772 0.000627597 -0.000271692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801097 RMS 0.000230990 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046604246 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82336 # 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 0.361561 1.857643 0.118983 2 6 0 -0.733264 0.833932 0.084843 3 6 0 -0.526619 -0.436195 0.660057 4 6 0 0.800670 -0.742344 1.251184 5 1 0 -2.120196 2.106891 -0.979637 6 1 0 0.440723 2.329577 1.120329 7 6 0 -1.957905 1.128919 -0.528155 8 6 0 -1.544392 -1.400097 0.604415 9 1 0 0.913471 -1.804272 1.528103 10 6 0 -2.759794 -1.097286 -0.012005 11 6 0 -2.969288 0.167102 -0.574260 12 1 0 -1.382452 -2.388124 1.030884 13 1 0 -3.545433 -1.850227 -0.060857 14 1 0 -3.917344 0.397720 -1.056561 15 16 0 2.058891 -0.290338 -0.014992 16 8 0 1.669091 1.332622 -0.161770 17 1 0 0.234480 2.647844 -0.649389 18 1 0 0.988988 -0.158590 2.169739 19 8 0 1.742917 -1.066804 -1.207935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499264 0.000000 3 C 2.518595 1.409538 0.000000 4 C 2.869604 2.489568 1.484875 0.000000 5 H 2.725475 2.162666 3.419850 4.650393 0.000000 6 H 1.109812 2.165048 2.965989 3.095703 3.319300 7 C 2.515899 1.400903 2.431051 3.778545 1.089313 8 C 3.805414 2.432852 1.402877 2.519973 3.890981 9 H 3.962303 3.428536 2.167717 1.103222 5.548792 10 C 4.300189 2.801036 2.424000 3.794540 3.407660 11 C 3.799088 2.424640 2.802523 4.286248 2.155938 12 H 4.679710 3.420246 2.163328 2.742835 4.979119 13 H 5.389364 3.890273 3.410636 4.673057 4.305140 14 H 4.671436 3.410491 3.890913 5.374484 2.481315 15 S 2.740930 3.011657 2.676159 1.841366 4.913452 16 O 1.436698 2.465932 2.936879 2.656328 3.953112 17 H 1.109488 2.183095 3.435872 3.927610 2.438482 18 H 2.943546 2.880633 2.157144 1.104525 4.971720 19 O 3.495890 3.378690 3.006303 2.653369 5.004808 6 7 8 9 10 6 H 0.000000 7 C 3.148411 0.000000 8 C 4.256444 2.801719 0.000000 9 H 4.180726 4.590926 2.656623 0.000000 10 C 4.823782 2.421864 1.396019 4.045323 0.000000 11 C 4.379053 1.396465 2.423988 4.835500 1.399534 12 H 5.058524 3.889903 1.088255 2.420614 2.156607 13 H 5.895370 3.407920 2.156239 4.733786 1.089281 14 H 5.240579 2.157143 3.409089 5.904746 2.160107 15 S 3.281977 4.290952 3.820848 2.446451 4.885785 16 O 2.036316 3.651141 4.287338 3.642353 5.053900 17 H 1.809899 2.669903 4.595894 5.002383 4.837141 18 H 2.755509 4.197677 3.226390 1.767956 4.437851 19 O 4.318787 4.356533 3.768567 2.952582 4.658925 11 12 13 14 15 11 C 0.000000 12 H 3.409358 0.000000 13 H 2.159894 2.481878 0.000000 14 H 1.088397 4.306278 2.486565 0.000000 15 S 5.079824 4.163821 5.817542 6.105216 0.000000 16 O 4.800327 4.957650 6.109989 5.734365 1.675556 17 H 4.052636 5.549664 5.904807 4.739883 3.516226 18 H 4.827376 3.448411 5.328993 5.898355 2.436205 19 O 4.912123 4.065234 5.467740 5.848615 1.458030 16 17 18 19 16 O 0.000000 17 H 2.006412 0.000000 18 H 2.849946 4.048807 0.000000 19 O 2.618617 4.047958 3.577980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278114 0.8077979 0.6734300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1500646126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766788557037E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046247 -0.000058365 -0.000442921 2 6 0.000032483 -0.000162079 -0.000298604 3 6 -0.000079787 -0.000141081 -0.000184102 4 6 -0.000065014 -0.000262549 -0.000228426 5 1 -0.000000625 -0.000022778 -0.000025005 6 1 -0.000037301 -0.000005705 -0.000157149 7 6 -0.000070540 -0.000144505 -0.000175179 8 6 -0.000217610 0.000063111 0.000164427 9 1 -0.000008802 -0.000016093 -0.000043678 10 6 -0.000308558 0.000130734 0.000396643 11 6 -0.000181486 0.000067587 0.000197010 12 1 -0.000022178 0.000015007 0.000024326 13 1 -0.000017179 0.000042335 0.000062774 14 1 -0.000013921 0.000013079 0.000030794 15 16 0.000344809 -0.000009643 0.000232296 16 8 0.000114089 0.000101918 0.000706117 17 1 0.000045523 -0.000111082 -0.000018661 18 1 -0.000013772 -0.000048139 -0.000016983 19 8 0.000453624 0.000548248 -0.000223677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706117 RMS 0.000200509 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056154608 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08910 # 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 0.360433 1.855345 0.106487 2 6 0 -0.732617 0.829392 0.076538 3 6 0 -0.528024 -0.439336 0.655111 4 6 0 0.798918 -0.749671 1.244937 5 1 0 -2.119545 2.102360 -0.988166 6 1 0 0.426147 2.342981 1.101483 7 6 0 -1.959051 1.125883 -0.532746 8 6 0 -1.550514 -1.399017 0.609057 9 1 0 0.910382 -1.813514 1.515359 10 6 0 -2.768289 -1.093816 -0.001272 11 6 0 -2.974982 0.168590 -0.569007 12 1 0 -1.390548 -2.385735 1.039328 13 1 0 -3.557857 -1.843137 -0.041158 14 1 0 -3.924539 0.401204 -1.047374 15 16 0 2.062552 -0.290199 -0.012216 16 8 0 1.674262 1.333387 -0.147931 17 1 0 0.238879 2.633148 -0.675500 18 1 0 0.985106 -0.171893 2.167925 19 8 0 1.752040 -1.056141 -1.213415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499411 0.000000 3 C 2.521092 1.409353 0.000000 4 C 2.876533 2.490822 1.484916 0.000000 5 H 2.722054 2.162779 3.419579 4.651694 0.000000 6 H 1.110010 2.164300 2.975059 3.118338 3.302284 7 C 2.514108 1.401169 2.430793 3.779451 1.089345 8 C 3.807252 2.432764 1.403066 2.519092 3.890316 9 H 3.968361 3.428499 2.167349 1.103320 5.548168 10 C 4.300938 2.801561 2.424453 3.794264 3.407399 11 C 3.798214 2.425199 2.802792 4.286713 2.155675 12 H 4.682188 3.420070 2.163340 2.740938 4.978470 13 H 5.390136 3.890790 3.411061 4.672386 4.304940 14 H 4.669787 3.410996 3.891180 5.374965 2.481016 15 S 2.741288 3.012363 2.679300 1.840739 4.915969 16 O 1.436424 2.469304 2.938959 2.654324 3.961096 17 H 1.109620 2.182406 3.434941 3.930036 2.437552 18 H 2.957944 2.885662 2.156315 1.104717 4.977148 19 O 3.486469 3.375313 3.011732 2.654404 5.001604 6 7 8 9 10 6 H 0.000000 7 C 3.137068 0.000000 8 C 4.260542 2.801024 0.000000 9 H 4.205024 4.590036 2.655033 0.000000 10 C 4.819965 2.421652 1.395932 4.043607 0.000000 11 C 4.368774 1.396367 2.423703 4.834187 1.399541 12 H 5.066063 3.889225 1.088271 2.418330 2.156403 13 H 5.890798 3.407774 2.156258 4.731678 1.089261 14 H 5.226524 2.157116 3.408894 5.903308 2.160169 15 S 3.294205 4.295291 3.830104 2.445704 4.897238 16 O 2.034234 3.659522 4.293977 3.640471 5.064492 17 H 1.810230 2.668917 4.594602 5.002357 4.836104 18 H 2.788248 4.200703 3.219514 1.768147 4.432080 19 O 4.320970 4.358525 3.787589 2.954355 4.680180 11 12 13 14 15 11 C 0.000000 12 H 3.409068 0.000000 13 H 2.159956 2.481751 0.000000 14 H 1.088395 4.306096 2.486764 0.000000 15 S 5.088933 4.173836 5.831075 6.115133 0.000000 16 O 4.811395 4.963316 6.121827 5.746698 1.674879 17 H 4.051455 5.548409 5.903788 4.738556 3.508801 18 H 4.825870 3.437813 5.320866 5.896711 2.434728 19 O 4.925440 4.088830 5.494411 5.863018 1.458068 16 17 18 19 16 O 0.000000 17 H 2.006996 0.000000 18 H 2.846751 4.063271 0.000000 19 O 2.617470 4.023663 3.578204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335680 0.8048925 0.6714138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0521139090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767849424932E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058470 -0.000045864 -0.000396236 2 6 0.000028526 -0.000134474 -0.000249189 3 6 -0.000070052 -0.000122583 -0.000154770 4 6 -0.000054294 -0.000229847 -0.000198235 5 1 -0.000001293 -0.000019831 -0.000020083 6 1 -0.000028954 -0.000014048 -0.000159263 7 6 -0.000065476 -0.000123954 -0.000141262 8 6 -0.000180805 0.000058560 0.000138598 9 1 -0.000007489 -0.000011562 -0.000039456 10 6 -0.000255853 0.000113941 0.000335592 11 6 -0.000149354 0.000062277 0.000170560 12 1 -0.000018083 0.000013799 0.000020238 13 1 -0.000011583 0.000038082 0.000052718 14 1 -0.000010679 0.000011677 0.000026615 15 16 0.000287907 -0.000011688 0.000194248 16 8 0.000053426 0.000096270 0.000620382 17 1 0.000046648 -0.000112989 -0.000003297 18 1 -0.000011807 -0.000044083 -0.000016948 19 8 0.000390745 0.000476317 -0.000180211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620382 RMS 0.000173006 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069101057 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35485 # 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 0.359399 1.852985 0.093446 2 6 0 -0.732007 0.824928 0.068449 3 6 0 -0.529382 -0.442415 0.650270 4 6 0 0.797223 -0.757092 1.238666 5 1 0 -2.119097 2.098015 -0.996143 6 1 0 0.411665 2.357156 1.081193 7 6 0 -1.960277 1.122972 -0.537005 8 6 0 -1.556438 -1.397906 0.613587 9 1 0 0.907317 -1.822869 1.502357 10 6 0 -2.776481 -1.090344 0.009222 11 6 0 -2.980549 0.170149 -0.563716 12 1 0 -1.398348 -2.383339 1.047525 13 1 0 -3.569767 -1.836108 -0.022014 14 1 0 -3.931568 0.404756 -1.038185 15 16 0 2.066124 -0.290078 -0.009444 16 8 0 1.679083 1.334050 -0.133871 17 1 0 0.243735 2.617425 -0.702679 18 1 0 0.981365 -0.185525 2.166147 19 8 0 1.761067 -1.045472 -1.218751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499564 0.000000 3 C 2.523657 1.409160 0.000000 4 C 2.883700 2.492136 1.484962 0.000000 5 H 2.718490 2.162897 3.419306 4.653056 0.000000 6 H 1.110209 2.163645 2.984771 3.141973 3.284393 7 C 2.512227 1.401446 2.430539 3.780404 1.089376 8 C 3.809104 2.432664 1.403265 2.518151 3.889637 9 H 3.974563 3.428455 2.166981 1.103419 5.547523 10 C 4.301631 2.802080 2.424914 3.793936 3.407132 11 C 3.797242 2.425759 2.803072 4.287180 2.155402 12 H 4.684697 3.419880 2.163353 2.738931 4.977810 13 H 5.390834 3.891296 3.411494 4.671637 4.304730 14 H 4.668014 3.411506 3.891459 5.375445 2.480715 15 S 2.741572 3.013112 2.682365 1.840106 4.918602 16 O 1.436152 2.472548 2.940752 2.652247 3.969046 17 H 1.109758 2.181687 3.433774 3.932243 2.436983 18 H 2.972954 2.890847 2.155512 1.104907 4.982720 19 O 3.476721 3.372046 3.017131 2.655382 4.998674 6 7 8 9 10 6 H 0.000000 7 C 3.125361 0.000000 8 C 4.265275 2.800317 0.000000 9 H 4.230326 4.589125 2.653412 0.000000 10 C 4.816498 2.421430 1.395835 4.041833 0.000000 11 C 4.358421 1.396259 2.423413 4.832833 1.399551 12 H 5.074403 3.888536 1.088289 2.416006 2.156191 13 H 5.886623 3.407614 2.156271 4.729499 1.089240 14 H 5.212226 2.157082 3.408692 5.901820 2.160234 15 S 3.306746 4.299644 3.839063 2.444959 4.908319 16 O 2.032110 3.667699 4.300102 3.638544 5.074467 17 H 1.810563 2.668053 4.593045 5.001873 4.834880 18 H 2.822571 4.203862 3.212593 1.768332 4.426334 19 O 4.323020 4.360657 3.806247 2.955954 4.700987 11 12 13 14 15 11 C 0.000000 12 H 3.408776 0.000000 13 H 2.160020 2.481620 0.000000 14 H 1.088393 4.305910 2.486961 0.000000 15 S 5.097836 4.183478 5.844111 6.124820 0.000000 16 O 4.821991 4.968426 6.132931 5.758540 1.674239 17 H 4.050244 5.546827 5.902548 4.737260 3.500750 18 H 4.824460 3.427059 5.312747 5.895175 2.433275 19 O 4.938596 4.111909 5.520424 5.877233 1.458116 16 17 18 19 16 O 0.000000 17 H 2.007690 0.000000 18 H 2.843589 4.078086 0.000000 19 O 2.616450 3.998180 3.578404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392666 0.8020918 0.6694515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9577985713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768761568262E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 0.000071236 -0.000033407 -0.000353708 2 6 0.000025753 -0.000108444 -0.000206132 3 6 -0.000060380 -0.000105496 -0.000129272 4 6 -0.000044820 -0.000198581 -0.000169684 5 1 -0.000001857 -0.000016976 -0.000015731 6 1 -0.000020941 -0.000023409 -0.000163492 7 6 -0.000060298 -0.000105190 -0.000111006 8 6 -0.000147463 0.000053169 0.000114012 9 1 -0.000006294 -0.000007362 -0.000035209 10 6 -0.000208814 0.000097258 0.000280576 11 6 -0.000121533 0.000057109 0.000147411 12 1 -0.000014380 0.000012391 0.000016429 13 1 -0.000006955 0.000033703 0.000043702 14 1 -0.000007837 0.000010364 0.000023094 15 16 0.000237351 -0.000014324 0.000161120 16 8 -0.000000613 0.000093612 0.000543510 17 1 0.000048230 -0.000116578 0.000013174 18 1 -0.000010132 -0.000039961 -0.000016874 19 8 0.000329746 0.000412121 -0.000141920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543510 RMS 0.000148770 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086684255 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62059 # 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 0.358493 1.850554 0.079775 2 6 0 -0.731425 0.820558 0.060580 3 6 0 -0.530674 -0.445416 0.645534 4 6 0 0.795592 -0.764564 1.232415 5 1 0 -2.118887 2.093900 -1.003474 6 1 0 0.397298 2.372203 1.059253 7 6 0 -1.961592 1.120208 -0.540884 8 6 0 -1.562112 -1.396789 0.617945 9 1 0 0.904281 -1.832270 1.489207 10 6 0 -2.784325 -1.086912 0.019420 11 6 0 -2.985983 0.171775 -0.558360 12 1 0 -1.405769 -2.380980 1.055368 13 1 0 -3.581097 -1.829221 -0.003537 14 1 0 -3.938442 0.408372 -1.028933 15 16 0 2.069594 -0.289990 -0.006665 16 8 0 1.683571 1.334613 -0.119543 17 1 0 0.249132 2.600514 -0.731076 18 1 0 0.977757 -0.199384 2.164414 19 8 0 1.769868 -1.034778 -1.223929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499727 0.000000 3 C 2.526298 1.408958 0.000000 4 C 2.891103 2.493509 1.485013 0.000000 5 H 2.714785 2.163022 3.419032 4.654482 0.000000 6 H 1.110406 2.163092 2.995208 3.166691 3.265499 7 C 2.510262 1.401735 2.430287 3.781404 1.089407 8 C 3.810983 2.432555 1.403473 2.517151 3.888947 9 H 3.980902 3.428411 2.166619 1.103517 5.546874 10 C 4.302285 2.802594 2.425383 3.793556 3.406859 11 C 3.796187 2.426322 2.803361 4.287646 2.155121 12 H 4.687248 3.419677 2.163369 2.736812 4.977140 13 H 5.391479 3.891795 3.411933 4.670811 4.304510 14 H 4.666130 3.412022 3.891746 5.375923 2.480409 15 S 2.741765 3.013893 2.685315 1.839463 4.921376 16 O 1.435881 2.475662 2.942232 2.650065 3.977001 17 H 1.109901 2.180930 3.432324 3.934167 2.436878 18 H 2.988554 2.896153 2.154736 1.105095 4.988373 19 O 3.466521 3.368783 3.022372 2.656287 4.995962 6 7 8 9 10 6 H 0.000000 7 C 3.113244 0.000000 8 C 4.270754 2.799597 0.000000 9 H 4.256699 4.588205 2.651760 0.000000 10 C 4.813466 2.421200 1.395730 4.040006 0.000000 11 C 4.348005 1.396140 2.423117 4.831446 1.399567 12 H 5.083682 3.887837 1.088308 2.413635 2.155972 13 H 5.882950 3.407443 2.156279 4.727251 1.089217 14 H 5.197672 2.157044 3.408484 5.900294 2.160302 15 S 3.319644 4.304012 3.847653 2.444221 4.918974 16 O 2.029939 3.675692 4.305683 3.636553 5.083817 17 H 1.810900 2.667355 4.591176 5.000845 4.833448 18 H 2.858561 4.207105 3.205663 1.768508 4.420630 19 O 4.324857 4.362833 3.824349 2.957422 4.721156 11 12 13 14 15 11 C 0.000000 12 H 3.408482 0.000000 13 H 2.160086 2.481485 0.000000 14 H 1.088392 4.305721 2.487158 0.000000 15 S 5.106511 4.192649 5.856582 6.134268 0.000000 16 O 4.832131 4.972935 6.143292 5.769917 1.673647 17 H 4.049022 5.544851 5.901061 4.736030 3.491973 18 H 4.823120 3.416218 5.304670 5.893712 2.431852 19 O 4.951451 4.134263 5.545568 5.891138 1.458176 16 17 18 19 16 O 0.000000 17 H 2.008505 0.000000 18 H 2.840384 4.093188 0.000000 19 O 2.615556 3.971258 3.578574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449054 0.7994129 0.6675544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8681664648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769541631807E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 0.000084286 -0.000021202 -0.000314957 2 6 0.000024096 -0.000084257 -0.000169224 3 6 -0.000051135 -0.000090044 -0.000107290 4 6 -0.000036633 -0.000169751 -0.000143518 5 1 -0.000002253 -0.000014302 -0.000012025 6 1 -0.000013176 -0.000034034 -0.000169779 7 6 -0.000054727 -0.000088466 -0.000085004 8 6 -0.000118383 0.000047459 0.000091920 9 1 -0.000005215 -0.000003647 -0.000031122 10 6 -0.000167984 0.000081486 0.000232336 11 6 -0.000097756 0.000052106 0.000126997 12 1 -0.000011185 0.000010893 0.000013075 13 1 -0.000003331 0.000029365 0.000035837 14 1 -0.000005380 0.000009143 0.000020087 15 16 0.000193475 -0.000016904 0.000132578 16 8 -0.000049259 0.000093899 0.000475105 17 1 0.000050200 -0.000121790 0.000031016 18 1 -0.000008711 -0.000035935 -0.000016723 19 8 0.000273073 0.000355981 -0.000109309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475105 RMS 0.000128154 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110234005 at pt 142 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88632 # 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 0.357751 1.848033 0.065421 2 6 0 -0.730859 0.816297 0.052944 3 6 0 -0.531880 -0.448329 0.640910 4 6 0 0.794033 -0.772043 1.226230 5 1 0 -2.118925 2.090048 -1.010095 6 1 0 0.383088 2.388171 1.035495 7 6 0 -1.962991 1.117610 -0.544348 8 6 0 -1.567493 -1.395688 0.622091 9 1 0 0.901284 -1.841653 1.476019 10 6 0 -2.791783 -1.083558 0.029273 11 6 0 -2.991268 0.173457 -0.552932 12 1 0 -1.412754 -2.378696 1.062784 13 1 0 -3.591792 -1.822543 0.014180 14 1 0 -3.945152 0.412043 -1.019595 15 16 0 2.072949 -0.289948 -0.003876 16 8 0 1.687729 1.335080 -0.104918 17 1 0 0.255147 2.582267 -0.760765 18 1 0 0.974281 -0.213373 2.162737 19 8 0 1.778319 -1.024038 -1.228948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499903 0.000000 3 C 2.529014 1.408750 0.000000 4 C 2.898727 2.494939 1.485071 0.000000 5 H 2.710947 2.163151 3.418756 4.655968 0.000000 6 H 1.110601 2.162654 3.006426 3.192524 3.245517 7 C 2.508223 1.402033 2.430037 3.782448 1.089437 8 C 3.812896 2.432440 1.403688 2.516093 3.888248 9 H 3.987356 3.428372 2.166269 1.103614 5.546234 10 C 4.302917 2.803108 2.425856 3.793128 3.406581 11 C 3.795062 2.426886 2.803653 4.288111 2.154832 12 H 4.689847 3.419465 2.163385 2.734586 4.976463 13 H 5.392091 3.892289 3.412377 4.669912 4.304282 14 H 4.664151 3.412542 3.892036 5.376399 2.480100 15 S 2.741837 3.014689 2.688117 1.838806 4.924294 16 O 1.435611 2.478634 2.943378 2.647756 3.984965 17 H 1.110049 2.180133 3.430541 3.935726 2.437348 18 H 3.004703 2.901543 2.153992 1.105280 4.994050 19 O 3.455748 3.365420 3.027347 2.657108 4.993390 6 7 8 9 10 6 H 0.000000 7 C 3.100696 0.000000 8 C 4.277062 2.798869 0.000000 9 H 4.284158 4.587286 2.650083 0.000000 10 C 4.810944 2.420965 1.395616 4.038134 0.000000 11 C 4.337549 1.396012 2.422815 4.830039 1.399587 12 H 5.093998 3.887131 1.088328 2.411214 2.155748 13 H 5.879870 3.407263 2.156281 4.724941 1.089193 14 H 5.182870 2.156999 3.408268 5.898744 2.160372 15 S 3.332904 4.308381 3.855816 2.443498 4.929151 16 O 2.027716 3.683498 4.310697 3.634486 5.092528 17 H 1.811240 2.666870 4.588947 4.999176 4.831791 18 H 2.896242 4.210391 3.198761 1.768673 4.414989 19 O 4.326377 4.364944 3.841735 2.958806 4.740516 11 12 13 14 15 11 C 0.000000 12 H 3.408186 0.000000 13 H 2.160154 2.481347 0.000000 14 H 1.088390 4.305528 2.487354 0.000000 15 S 5.114930 4.201281 5.868430 6.143454 0.000000 16 O 4.841808 4.976812 6.152895 5.780829 1.673116 17 H 4.047810 5.542416 5.899308 4.734911 3.482370 18 H 4.821833 3.405357 5.296673 5.892301 2.430462 19 O 4.963865 4.155729 5.569656 5.904598 1.458251 16 17 18 19 16 O 0.000000 17 H 2.009453 0.000000 18 H 2.837071 4.108481 0.000000 19 O 2.614782 3.942674 3.578711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504785 0.7968717 0.6657352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7842518078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770207243777E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097158 -0.000009516 -0.000279890 2 6 0.000023471 -0.000062227 -0.000138328 3 6 -0.000042640 -0.000076412 -0.000088642 4 6 -0.000029740 -0.000144216 -0.000120464 5 1 -0.000002447 -0.000011898 -0.000009006 6 1 -0.000005620 -0.000045995 -0.000177795 7 6 -0.000048776 -0.000073992 -0.000063600 8 6 -0.000094100 0.000041889 0.000073201 9 1 -0.000004268 -0.000000527 -0.000027395 10 6 -0.000133729 0.000067339 0.000191417 11 6 -0.000077856 0.000047368 0.000109053 12 1 -0.000008566 0.000009423 0.000010283 13 1 -0.000000697 0.000025253 0.000029201 14 1 -0.000003313 0.000008019 0.000017501 15 16 0.000156401 -0.000019043 0.000108214 16 8 -0.000093136 0.000096741 0.000414812 17 1 0.000052406 -0.000128334 0.000050217 18 1 -0.000007507 -0.000032167 -0.000016483 19 8 0.000222959 0.000308297 -0.000082296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414812 RMS 0.000111483 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140688655 at pt 188 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15205 # 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 0.357211 1.845394 0.050373 2 6 0 -0.730299 0.812157 0.045555 3 6 0 -0.532991 -0.451143 0.636413 4 6 0 0.792554 -0.779494 1.220149 5 1 0 -2.119196 2.086480 -1.015982 6 1 0 0.369104 2.405027 1.009814 7 6 0 -1.964457 1.115188 -0.547385 8 6 0 -1.572560 -1.394618 0.626011 9 1 0 0.898339 -1.850971 1.462880 10 6 0 -2.798829 -1.080307 0.038746 11 6 0 -2.996382 0.175186 -0.547445 12 1 0 -1.419279 -2.376507 1.069748 13 1 0 -3.601825 -1.816125 0.031072 14 1 0 -3.951676 0.415753 -1.010187 15 16 0 2.076178 -0.289957 -0.001078 16 8 0 1.691547 1.335455 -0.089995 17 1 0 0.261845 2.562570 -0.791713 18 1 0 0.970942 -0.227415 2.161125 19 8 0 1.786327 -1.013229 -1.233808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500093 0.000000 3 C 2.531795 1.408536 0.000000 4 C 2.906533 2.496418 1.485136 0.000000 5 H 2.706996 2.163284 3.418478 4.657507 0.000000 6 H 1.110791 2.162340 3.018429 3.219429 3.224431 7 C 2.506125 1.402338 2.429788 3.783531 1.089466 8 C 3.814846 2.432322 1.403908 2.514983 3.887543 9 H 3.993884 3.428341 2.165934 1.103708 5.545611 10 C 4.303539 2.803620 2.426330 3.792655 3.406302 11 C 3.793886 2.427450 2.803945 4.288570 2.154536 12 H 4.692493 3.419247 2.163403 2.732265 4.975783 13 H 5.392686 3.892780 3.412822 4.668947 4.304049 14 H 4.662099 3.413063 3.892327 5.376870 2.479787 15 S 2.741754 3.015484 2.690751 1.838133 4.927337 16 O 1.435337 2.481441 2.944176 2.645312 3.992901 17 H 1.110201 2.179292 3.428379 3.936830 2.438507 18 H 3.021337 2.906986 2.153280 1.105464 4.999708 19 O 3.444303 3.361876 3.031981 2.657842 4.990868 6 7 8 9 10 6 H 0.000000 7 C 3.087728 0.000000 8 C 4.284234 2.798136 0.000000 9 H 4.312642 4.586378 2.648387 0.000000 10 C 4.808983 2.420728 1.395495 4.036227 0.000000 11 C 4.327093 1.395876 2.422510 4.828620 1.399611 12 H 5.105387 3.886422 1.088350 2.408753 2.155519 13 H 5.877442 3.407078 2.156278 4.722580 1.089169 14 H 5.167858 2.156950 3.408046 5.897181 2.160443 15 S 3.346482 4.312727 3.863523 2.442794 4.938819 16 O 2.025443 3.691083 4.315131 3.632342 5.100584 17 H 1.811581 2.666653 4.586319 4.996765 4.829901 18 H 2.935554 4.213690 3.191919 1.768828 4.409432 19 O 4.327452 4.366889 3.858304 2.960145 4.758944 11 12 13 14 15 11 C 0.000000 12 H 3.407889 0.000000 13 H 2.160223 2.481206 0.000000 14 H 1.088388 4.305332 2.487548 0.000000 15 S 5.123060 4.209344 5.879621 6.152346 0.000000 16 O 4.850996 4.980051 6.161728 5.791250 1.672666 17 H 4.046643 5.539468 5.897278 4.733954 3.471861 18 H 4.820592 3.394534 5.288792 5.890930 2.429111 19 O 4.975715 4.176219 5.592562 5.917490 1.458342 16 17 18 19 16 O 0.000000 17 H 2.010539 0.000000 18 H 2.833615 4.123844 0.000000 19 O 2.614118 3.912267 3.578817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559790 0.7944794 0.6640055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069327758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770776670014E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109194 0.000001265 -0.000248735 2 6 0.000023672 -0.000042574 -0.000113354 3 6 -0.000035227 -0.000064917 -0.000073249 4 6 -0.000024151 -0.000122673 -0.000101027 5 1 -0.000002449 -0.000009834 -0.000006660 6 1 0.000001694 -0.000059076 -0.000186898 7 6 -0.000042626 -0.000061845 -0.000046764 8 6 -0.000074681 0.000036857 0.000058297 9 1 -0.000003465 0.000001968 -0.000024125 10 6 -0.000106211 0.000055461 0.000157984 11 6 -0.000061776 0.000042967 0.000093629 12 1 -0.000006529 0.000008089 0.000008080 13 1 0.000001041 0.000021544 0.000023815 14 1 -0.000001649 0.000007011 0.000015295 15 16 0.000126299 -0.000020339 0.000088037 16 8 -0.000132237 0.000101501 0.000362335 17 1 0.000054603 -0.000135629 0.000070372 18 1 -0.000006533 -0.000028819 -0.000016204 19 8 0.000181030 0.000269043 -0.000060826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362335 RMS 0.000098920 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177824451 at pt 186 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41778 # 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 0.356902 1.842598 0.034671 2 6 0 -0.729737 0.808142 0.038423 3 6 0 -0.534005 -0.453861 0.632058 4 6 0 0.791157 -0.786896 1.214192 5 1 0 -2.119662 2.083201 -1.021155 6 1 0 0.355432 2.422643 0.982198 7 6 0 -1.965965 1.112945 -0.550009 8 6 0 -1.577317 -1.393583 0.629714 9 1 0 0.895457 -1.860192 1.449840 10 6 0 -2.805465 -1.077169 0.047830 11 6 0 -3.001307 0.176954 -0.541920 12 1 0 -1.425358 -2.374421 1.076278 13 1 0 -3.611207 -1.809982 0.047128 14 1 0 -3.957988 0.419489 -1.000750 15 16 0 2.079277 -0.290015 0.001729 16 8 0 1.694999 1.335748 -0.074810 17 1 0 0.269265 2.541370 -0.823772 18 1 0 0.967741 -0.241457 2.159586 19 8 0 1.793852 -1.002334 -1.238519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500300 0.000000 3 C 2.534622 1.408319 0.000000 4 C 2.914462 2.497939 1.485210 0.000000 5 H 2.702967 2.163417 3.418202 4.659089 0.000000 6 H 1.110974 2.162156 3.031167 3.247279 3.202301 7 C 2.503988 1.402647 2.429541 3.784644 1.089495 8 C 3.816824 2.432202 1.404131 2.513833 3.886841 9 H 4.000425 3.428318 2.165618 1.103799 5.545008 10 C 4.304158 2.804127 2.426801 3.792143 3.406023 11 C 3.792677 2.428009 2.804234 4.289024 2.154238 12 H 4.695172 3.419025 2.163421 2.729871 4.975106 13 H 5.393272 3.893265 3.413265 4.667928 4.303813 14 H 4.660001 3.413581 3.892616 5.377333 2.479474 15 S 2.741478 3.016266 2.693215 1.837447 4.930470 16 O 1.435057 2.484057 2.944626 2.642740 4.000737 17 H 1.110354 2.178409 3.425797 3.937388 2.440461 18 H 3.038367 2.912459 2.152602 1.105647 5.005317 19 O 3.432124 3.358111 3.036248 2.658496 4.988323 6 7 8 9 10 6 H 0.000000 7 C 3.074387 0.000000 8 C 4.292242 2.797405 0.000000 9 H 4.342004 4.585486 2.646686 0.000000 10 C 4.807598 2.420490 1.395368 4.034300 0.000000 11 C 4.316683 1.395735 2.422201 4.827199 1.399638 12 H 5.117801 3.885715 1.088372 2.406276 2.155286 13 H 5.875687 3.406889 2.156270 4.720185 1.089144 14 H 5.152698 2.156896 3.407819 5.895614 2.160513 15 S 3.360279 4.317024 3.870777 2.442113 4.947974 16 O 2.023128 3.698394 4.318988 3.630132 5.107973 17 H 1.811918 2.666758 4.583267 4.993513 4.827782 18 H 2.976339 4.216982 3.185156 1.768973 4.403976 19 O 4.327944 4.368601 3.874035 2.961471 4.776401 11 12 13 14 15 11 C 0.000000 12 H 3.407594 0.000000 13 H 2.160294 2.481064 0.000000 14 H 1.088387 4.305135 2.487739 0.000000 15 S 5.130883 4.216856 5.890159 6.160920 0.000000 16 O 4.859660 4.982669 6.169790 5.801134 1.672314 17 H 4.045559 5.535967 5.894980 4.733219 3.460395 18 H 4.819392 3.383787 5.281052 5.889598 2.427801 19 O 4.986935 4.195738 5.614254 5.929736 1.458451 16 17 18 19 16 O 0.000000 17 H 2.011762 0.000000 18 H 2.830019 4.139132 0.000000 19 O 2.613545 3.879976 3.578897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614039 0.7922390 0.6623726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367250045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771268244664E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000119725 0.000010777 -0.000222080 2 6 0.000024547 -0.000025720 -0.000093980 3 6 -0.000029018 -0.000055488 -0.000061072 4 6 -0.000019806 -0.000105461 -0.000085526 5 1 -0.000002310 -0.000008142 -0.000004911 6 1 0.000008674 -0.000072769 -0.000196130 7 6 -0.000036881 -0.000052023 -0.000034110 8 6 -0.000060059 0.000032546 0.000047043 9 1 -0.000002819 0.000003868 -0.000021448 10 6 -0.000085050 0.000046020 0.000131942 11 6 -0.000049315 0.000039263 0.000080870 12 1 -0.000005035 0.000006961 0.000006434 13 1 0.000002039 0.000018383 0.000019628 14 1 -0.000000399 0.000006152 0.000013467 15 16 0.000102960 -0.000020825 0.000072011 16 8 -0.000166186 0.000107271 0.000317436 17 1 0.000056512 -0.000142849 0.000090632 18 1 -0.000005770 -0.000026009 -0.000015938 19 8 0.000148192 0.000238044 -0.000044266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317436 RMS 0.000090290 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219599018 at pt 276 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68351 # 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 0.356842 1.839602 0.018391 2 6 0 -0.729175 0.804247 0.031553 3 6 0 -0.534933 -0.456489 0.627848 4 6 0 0.789841 -0.794244 1.208360 5 1 0 -2.120276 2.080204 -1.025668 6 1 0 0.342165 2.440814 0.952721 7 6 0 -1.967493 1.110879 -0.552249 8 6 0 -1.581792 -1.392581 0.633226 9 1 0 0.892645 -1.869309 1.436904 10 6 0 -2.811718 -1.074134 0.056544 11 6 0 -3.006039 0.178761 -0.536381 12 1 0 -1.431044 -2.372430 1.082420 13 1 0 -3.619992 -1.804094 0.062388 14 1 0 -3.964073 0.423251 -0.991326 15 16 0 2.082255 -0.290112 0.004544 16 8 0 1.698053 1.335969 -0.059436 17 1 0 0.277410 2.518673 -0.856694 18 1 0 0.964668 -0.255488 2.158114 19 8 0 1.800924 -0.991342 -1.243085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500523 0.000000 3 C 2.537467 1.408103 0.000000 4 C 2.922440 2.499491 1.485294 0.000000 5 H 2.698900 2.163549 3.417929 4.660698 0.000000 6 H 1.111145 2.162099 3.044538 3.275876 3.179257 7 C 2.501840 1.402954 2.429301 3.785780 1.089522 8 C 3.818813 2.432081 1.404354 2.512655 3.886146 9 H 4.006905 3.428296 2.165320 1.103887 5.544421 10 C 4.304776 2.804626 2.427267 3.791602 3.405749 11 C 3.791455 2.428557 2.804520 4.289471 2.153942 12 H 4.697862 3.418803 2.163442 2.727428 4.974437 13 H 5.393854 3.893740 3.413703 4.666870 4.303578 14 H 4.657885 3.414090 3.892900 5.377789 2.479166 15 S 2.740971 3.017033 2.695527 1.836752 4.933660 16 O 1.434764 2.486452 2.944740 2.640068 4.008381 17 H 1.110505 2.177488 3.422770 3.937315 2.443298 18 H 3.055694 2.917945 2.151957 1.105828 5.010868 19 O 3.419202 3.354138 3.040179 2.659082 4.985727 6 7 8 9 10 6 H 0.000000 7 C 3.060749 0.000000 8 C 4.301001 2.796682 0.000000 9 H 4.372027 4.584609 2.644997 0.000000 10 C 4.806764 2.420254 1.395237 4.032370 0.000000 11 C 4.306365 1.395591 2.421894 4.825783 1.399667 12 H 5.131122 3.885018 1.088396 2.403814 2.155053 13 H 5.874574 3.406699 2.156259 4.717779 1.089119 14 H 5.137468 2.156839 3.407591 5.894052 2.160583 15 S 3.374153 4.321256 3.877619 2.441453 4.956650 16 O 2.020785 3.705368 4.322285 3.627881 5.114693 17 H 1.812247 2.667238 4.579782 4.989338 4.825452 18 H 3.018365 4.220260 3.178479 1.769110 4.398622 19 O 4.327729 4.370075 3.888998 2.962792 4.792949 11 12 13 14 15 11 C 0.000000 12 H 3.407301 0.000000 13 H 2.160365 2.480920 0.000000 14 H 1.088385 4.304938 2.487925 0.000000 15 S 5.138402 4.223877 5.900094 6.169176 0.000000 16 O 4.867759 4.984707 6.177089 5.810434 1.672078 17 H 4.044605 5.531895 5.892433 4.732769 3.447966 18 H 4.818235 3.373129 5.273457 5.888306 2.426533 19 O 4.997545 4.214379 5.634816 5.941351 1.458578 16 17 18 19 16 O 0.000000 17 H 2.013115 0.000000 18 H 2.826325 4.154198 0.000000 19 O 2.613042 3.845854 3.578961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667588 0.7901427 0.6608358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736154964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699688756E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128195 0.000018628 -0.000200642 2 6 0.000025659 -0.000011739 -0.000079913 3 6 -0.000024118 -0.000048297 -0.000051918 4 6 -0.000016584 -0.000092591 -0.000073943 5 1 -0.000002100 -0.000006811 -0.000003645 6 1 0.000015174 -0.000086361 -0.000204479 7 6 -0.000031810 -0.000044265 -0.000024839 8 6 -0.000049525 0.000029117 0.000038985 9 1 -0.000002336 0.000005283 -0.000019420 10 6 -0.000069711 0.000039117 0.000112596 11 6 -0.000040299 0.000036299 0.000071038 12 1 -0.000004002 0.000006060 0.000005257 13 1 0.000002495 0.000015845 0.000016532 14 1 0.000000458 0.000005474 0.000012037 15 16 0.000085853 -0.000020622 0.000060131 16 8 -0.000194452 0.000113050 0.000279912 17 1 0.000057868 -0.000149138 0.000109934 18 1 -0.000005217 -0.000023826 -0.000015777 19 8 0.000124453 0.000214779 -0.000031847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279912 RMS 0.000085006 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262092414 at pt 272 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94924 # 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 0.357035 1.836363 0.001635 2 6 0 -0.728619 0.800460 0.024934 3 6 0 -0.535792 -0.459047 0.623772 4 6 0 0.788596 -0.801546 1.202627 5 1 0 -2.120997 2.077480 -1.029581 6 1 0 0.329391 2.459284 0.921525 7 6 0 -1.969028 1.108989 -0.554138 8 6 0 -1.586031 -1.391608 0.636574 9 1 0 0.889905 -1.878336 1.424024 10 6 0 -2.817642 -1.071177 0.064929 11 6 0 -3.010591 0.180618 -0.530833 12 1 0 -1.436405 -2.370527 1.088221 13 1 0 -3.628263 -1.798415 0.076941 14 1 0 -3.969944 0.427054 -0.981931 15 16 0 2.085133 -0.290229 0.007374 16 8 0 1.700669 1.336129 -0.043972 17 1 0 0.286253 2.494541 -0.890182 18 1 0 0.961703 -0.269533 2.156696 19 8 0 1.807646 -0.980260 -1.247506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500761 0.000000 3 C 2.540296 1.407888 0.000000 4 C 2.930391 2.501065 1.485389 0.000000 5 H 2.694845 2.163677 3.417663 4.662325 0.000000 6 H 1.111303 2.162165 3.058407 3.304982 3.155470 7 C 2.499705 1.403256 2.429069 3.786932 1.089548 8 C 3.820792 2.431958 1.404577 2.511462 3.885464 9 H 4.013244 3.428268 2.165039 1.103973 5.543842 10 C 4.305388 2.805109 2.427725 3.791043 3.405482 11 C 3.790240 2.429090 2.804803 4.289913 2.153651 12 H 4.700534 3.418582 2.163463 2.724962 4.973783 13 H 5.394431 3.894200 3.414134 4.665786 4.303348 14 H 4.655781 3.414585 3.893181 5.378239 2.478867 15 S 2.740209 3.017799 2.697720 1.836051 4.936887 16 O 1.434456 2.488600 2.944537 2.637336 4.015739 17 H 1.110651 2.176537 3.419283 3.936545 2.447085 18 H 3.073225 2.923437 2.151340 1.106008 5.016361 19 O 3.405582 3.350032 3.043854 2.659615 4.983122 6 7 8 9 10 6 H 0.000000 7 C 3.046901 0.000000 8 C 4.310384 2.795973 0.000000 9 H 4.402457 4.583747 2.643339 0.000000 10 C 4.806425 2.420023 1.395106 4.030453 0.000000 11 C 4.296178 1.395446 2.421592 4.824379 1.399697 12 H 5.145182 3.884336 1.088419 2.401403 2.154821 13 H 5.874041 3.406511 2.156246 4.715386 1.089095 14 H 5.122244 2.156781 3.407364 5.892501 2.160651 15 S 3.387938 4.325428 3.884118 2.440810 4.964916 16 O 2.018431 3.711946 4.325054 3.625622 5.120753 17 H 1.812563 2.668140 4.575870 4.984174 4.822939 18 H 3.061358 4.223521 3.171872 1.769240 4.393355 19 O 4.326708 4.371384 3.903333 2.964095 4.808746 11 12 13 14 15 11 C 0.000000 12 H 3.407013 0.000000 13 H 2.160435 2.480774 0.000000 14 H 1.088383 4.304743 2.488106 0.000000 15 S 5.145655 4.230497 5.909515 6.177149 0.000000 16 O 4.875266 4.986221 6.183649 5.819109 1.671972 17 H 4.043829 5.527252 5.889672 4.732666 3.434605 18 H 4.817113 3.362550 5.265990 5.887050 2.425306 19 O 5.007661 4.232297 5.654437 5.952446 1.458721 16 17 18 19 16 O 0.000000 17 H 2.014587 0.000000 18 H 2.822616 4.168909 0.000000 19 O 2.612585 3.810060 3.579015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720597 0.7881729 0.6593855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170382601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087458183E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134328 0.000024508 -0.000184945 2 6 0.000026756 -0.000000691 -0.000070534 3 6 -0.000020434 -0.000043121 -0.000045541 4 6 -0.000014313 -0.000083781 -0.000065981 5 1 -0.000001882 -0.000005789 -0.000002740 6 1 0.000021056 -0.000099152 -0.000211174 7 6 -0.000027788 -0.000038299 -0.000018104 8 6 -0.000042473 0.000026515 0.000033420 9 1 -0.000002007 0.000006343 -0.000018036 10 6 -0.000059218 0.000034442 0.000099117 11 6 -0.000034315 0.000034328 0.000064172 12 1 -0.000003337 0.000005365 0.000004447 13 1 0.000002590 0.000013918 0.000014366 14 1 0.000000989 0.000004991 0.000011024 15 16 0.000074183 -0.000019888 0.000052313 16 8 -0.000216799 0.000118007 0.000249483 17 1 0.000058513 -0.000153865 0.000127304 18 1 -0.000004863 -0.000022304 -0.000015802 19 8 0.000109014 0.000198473 -0.000022791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249483 RMS 0.000082209 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300660069 at pt 359 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21497 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 0.070814 2.040129 0.556286 2 6 0 -0.806002 1.011812 0.374747 3 6 0 -0.531267 -0.326040 0.904044 4 6 0 0.625357 -0.610786 1.579965 5 1 0 -2.154285 2.181309 -0.882162 6 1 0 0.847635 2.051271 1.312978 7 6 0 -1.980129 1.183197 -0.479067 8 6 0 -1.469999 -1.393704 0.560481 9 1 0 0.860438 -1.616476 1.904154 10 6 0 -2.556553 -1.163020 -0.211533 11 6 0 -2.820303 0.158427 -0.748009 12 1 0 -1.256356 -2.385571 0.957919 13 1 0 -3.260797 -1.957713 -0.457991 14 1 0 -3.703011 0.286430 -1.370862 15 16 0 2.028610 -0.270950 -0.276216 16 8 0 1.741466 1.136423 -0.436874 17 1 0 -0.006967 2.972491 0.010780 18 1 0 1.205166 0.141100 2.102366 19 8 0 1.777449 -1.375453 -1.139685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363524 0.000000 3 C 2.466210 1.464746 0.000000 4 C 2.895304 2.476723 1.369572 0.000000 5 H 2.653324 2.182982 3.480161 4.645887 0.000000 6 H 1.084509 2.166857 2.778526 2.684629 3.721166 7 C 2.452071 1.461829 2.507986 3.774459 1.090432 8 C 3.763686 2.502378 1.462587 2.458215 3.915378 9 H 3.976307 3.467564 2.145294 1.082485 5.592431 10 C 4.213403 2.852726 2.459031 3.693098 3.434545 11 C 3.687892 2.458914 2.864206 4.228915 2.133922 12 H 4.637834 3.476365 2.184107 2.660384 5.004854 13 H 5.301993 3.941770 3.459455 4.590171 4.305321 14 H 4.585970 3.459190 3.950985 5.314804 2.495585 15 S 3.141196 3.178719 2.819400 2.351598 4.886446 16 O 2.143392 2.676537 3.016981 2.892417 4.057948 17 H 1.083016 2.148300 3.457328 3.962580 2.456480 18 H 2.698783 2.790627 2.160878 1.083704 4.935157 19 O 4.177932 3.829719 3.257033 3.050987 5.308050 6 7 8 9 10 6 H 0.000000 7 C 3.458501 0.000000 8 C 4.219660 2.825122 0.000000 9 H 3.715107 4.646152 2.699263 0.000000 10 C 4.923850 2.430756 1.352709 4.044450 0.000000 11 C 4.613491 1.352175 2.438151 4.871561 1.450378 12 H 4.923252 3.914700 1.089678 2.442884 2.133720 13 H 6.007287 3.392031 2.135966 4.762431 1.090063 14 H 5.570103 2.137245 3.396952 5.930586 2.181586 15 S 3.051713 4.269155 3.768408 2.815862 4.671583 16 O 2.167456 3.722128 4.208297 3.719553 4.879670 17 H 1.809616 2.708300 4.637488 5.039432 4.863359 18 H 2.097549 4.230350 3.448121 1.801999 4.604931 19 O 4.315384 4.593745 3.665625 3.188096 4.437360 11 12 13 14 15 11 C 0.000000 12 H 3.439193 0.000000 13 H 2.180870 2.491114 0.000000 14 H 1.087890 4.306847 2.462735 0.000000 15 S 4.890697 4.097037 5.554821 5.861775 0.000000 16 O 4.675791 4.830820 5.881901 5.589021 1.445324 17 H 4.050874 5.582729 5.925712 4.773322 3.840032 18 H 4.932478 3.708492 5.559251 6.014536 2.550588 19 O 4.862666 3.824167 5.117388 5.731556 1.424284 16 17 18 19 16 O 0.000000 17 H 2.574599 0.000000 18 H 2.779573 3.723005 0.000000 19 O 2.608592 4.838628 3.624684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487316 0.8073905 0.6867593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6977718230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.012931 0.005900 0.008277 Rot= 0.999984 -0.005554 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553503741401E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881094 0.000841687 0.000971008 2 6 -0.000468990 -0.000017479 0.000165982 3 6 -0.000354884 0.000120906 0.000078068 4 6 -0.000611831 0.000087102 0.001214374 5 1 -0.000018645 -0.000000928 -0.000012371 6 1 -0.000143953 0.000064611 -0.000108899 7 6 -0.000115333 0.000088449 0.000049137 8 6 0.000062745 -0.000030908 0.000016943 9 1 -0.000089516 0.000011944 0.000135681 10 6 -0.000050329 -0.000013060 -0.000111379 11 6 -0.000066867 -0.000147421 -0.000078312 12 1 0.000002695 -0.000008348 -0.000011287 13 1 0.000004186 -0.000005007 -0.000012784 14 1 0.000003901 -0.000016152 -0.000017888 15 16 0.001138128 -0.000575363 -0.001535899 16 8 0.001658454 -0.000076645 -0.000837465 17 1 -0.000200801 0.000095277 0.000216567 18 1 -0.000074074 -0.000053096 -0.000000398 19 8 0.000206208 -0.000365569 -0.000121079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658454 RMS 0.000469382 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 = 0.000003162 at pt 17 Maximum DWI gradient std dev = 0.074407003 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 0.055007 2.048577 0.567901 2 6 0 -0.808620 1.015325 0.377334 3 6 0 -0.532280 -0.325724 0.907212 4 6 0 0.614036 -0.609576 1.593906 5 1 0 -2.157518 2.181422 -0.882904 6 1 0 0.847704 2.052792 1.307366 7 6 0 -1.983166 1.183528 -0.479236 8 6 0 -1.470644 -1.394470 0.559743 9 1 0 0.850524 -1.614260 1.919476 10 6 0 -2.556214 -1.164263 -0.212187 11 6 0 -2.820753 0.158165 -0.749154 12 1 0 -1.256059 -2.386401 0.956681 13 1 0 -3.260139 -1.958783 -0.459907 14 1 0 -3.702768 0.284221 -1.373498 15 16 0 2.033728 -0.272182 -0.283482 16 8 0 1.757560 1.132582 -0.444212 17 1 0 -0.031736 2.986485 0.033773 18 1 0 1.204557 0.143571 2.101617 19 8 0 1.779393 -1.378834 -1.140888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360065 0.000000 3 C 2.469280 1.468178 0.000000 4 C 2.903614 2.478770 1.366075 0.000000 5 H 2.649104 2.183463 3.483059 4.648201 0.000000 6 H 1.084064 2.164419 2.778816 2.687918 3.720913 7 C 2.449276 1.463407 2.511006 3.776055 1.090477 8 C 3.765933 2.505726 1.464062 2.455899 3.916636 9 H 3.984466 3.470688 2.144096 1.082272 5.595432 10 C 4.212998 2.855210 2.460185 3.690547 3.435467 11 C 3.684873 2.460157 2.866148 4.228135 2.133387 12 H 4.641021 3.479595 2.184649 2.657145 5.006168 13 H 5.301463 3.944139 3.460796 4.587781 4.305345 14 H 4.582887 3.460638 3.952931 5.314053 2.495566 15 S 3.166403 3.189560 2.829315 2.377804 4.893468 16 O 2.182225 2.697029 3.032552 2.914908 4.076807 17 H 1.082816 2.146405 3.461816 3.972743 2.450994 18 H 2.702368 2.790338 2.159501 1.083381 4.935965 19 O 4.200072 3.838594 3.263064 3.070654 5.314250 6 7 8 9 10 6 H 0.000000 7 C 3.458524 0.000000 8 C 4.221053 2.826346 0.000000 9 H 3.717789 4.648788 2.699074 0.000000 10 C 4.923936 2.431424 1.351789 4.043803 0.000000 11 C 4.612642 1.351213 2.438582 4.872509 1.451596 12 H 4.924960 3.915984 1.089740 2.441489 2.133137 13 H 6.007525 3.391924 2.135516 4.762111 1.090016 14 H 5.569710 2.136701 3.396735 5.931305 2.182049 15 S 3.056625 4.277014 3.775074 2.837987 4.676373 16 O 2.177763 3.741236 4.220807 3.735622 4.892645 17 H 1.807550 2.705903 4.641106 5.049863 4.864380 18 H 2.098404 4.231298 3.449586 1.802356 4.605162 19 O 4.317180 4.600036 3.668123 3.206875 4.439146 11 12 13 14 15 11 C 0.000000 12 H 3.439906 0.000000 13 H 2.181327 2.491167 0.000000 14 H 1.087956 4.306778 2.462039 0.000000 15 S 4.895716 4.102515 5.558847 5.865587 0.000000 16 O 4.690781 4.840211 5.893563 5.603433 1.440647 17 H 4.048578 5.587363 5.926379 4.770651 3.871137 18 H 4.932568 3.710293 5.560108 6.014819 2.559116 19 O 4.865918 3.824782 5.118296 5.733581 1.422853 16 17 18 19 16 O 0.000000 17 H 2.620497 0.000000 18 H 2.786611 3.726467 0.000000 19 O 2.606346 4.869910 3.627946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395950 0.8037673 0.6844469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3050291558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000390 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 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) = -0.585194947013E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667209 0.001154598 0.001450465 2 6 -0.000532719 0.000216109 0.000315430 3 6 -0.000346870 0.000139724 0.000271479 4 6 -0.001197407 0.000186413 0.001784501 5 1 -0.000035759 0.000000179 -0.000008055 6 1 -0.000112213 0.000059158 -0.000098036 7 6 -0.000305705 0.000086992 0.000047677 8 6 -0.000000748 -0.000062320 -0.000034204 9 1 -0.000126164 0.000025202 0.000191892 10 6 -0.000011126 -0.000095293 -0.000141021 11 6 -0.000084393 -0.000131578 -0.000137996 12 1 0.000003626 -0.000008992 -0.000014429 13 1 0.000008788 -0.000010974 -0.000022673 14 1 0.000005612 -0.000024909 -0.000028796 15 16 0.001771197 -0.000643576 -0.002446591 16 8 0.002652664 -0.000391001 -0.001230255 17 1 -0.000288756 0.000115430 0.000298684 18 1 -0.000063195 -0.000022438 0.000004592 19 8 0.000330377 -0.000592723 -0.000202663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652664 RMS 0.000733999 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039843167 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # 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 0.039694 2.056709 0.579392 2 6 0 -0.811677 1.018657 0.380104 3 6 0 -0.533708 -0.325132 0.910351 4 6 0 0.602863 -0.607910 1.607733 5 1 0 -2.161156 2.181569 -0.883212 6 1 0 0.846583 2.055039 1.302828 7 6 0 -1.986417 1.183893 -0.479074 8 6 0 -1.471283 -1.395074 0.559080 9 1 0 0.839868 -1.611495 1.935660 10 6 0 -2.555882 -1.165505 -0.213061 11 6 0 -2.821296 0.157727 -0.750356 12 1 0 -1.255659 -2.387076 0.955420 13 1 0 -3.259186 -1.960064 -0.462211 14 1 0 -3.702440 0.281895 -1.376411 15 16 0 2.039055 -0.273617 -0.290919 16 8 0 1.773771 1.129193 -0.451337 17 1 0 -0.057000 3.000161 0.057236 18 1 0 1.202954 0.146255 2.101901 19 8 0 1.781407 -1.382517 -1.142192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357240 0.000000 3 C 2.472143 1.471121 0.000000 4 C 2.911158 2.480669 1.363121 0.000000 5 H 2.645475 2.183901 3.485542 4.650355 0.000000 6 H 1.083712 2.162252 2.779290 2.691406 3.720386 7 C 2.446893 1.464754 2.513568 3.777525 1.090513 8 C 3.768059 2.508627 1.465338 2.453850 3.917717 9 H 3.991925 3.473479 2.143058 1.082076 5.598171 10 C 4.212797 2.857386 2.461193 3.688343 3.436250 11 C 3.682339 2.461241 2.867780 4.227487 2.132925 12 H 4.643981 3.482402 2.185145 2.654250 5.007295 13 H 5.301133 3.946210 3.461959 4.585674 4.305350 14 H 4.580251 3.461889 3.954571 5.313427 2.495509 15 S 3.191442 3.201080 2.839861 2.404014 4.901073 16 O 2.220296 2.718098 3.048559 2.937401 4.096055 17 H 1.082635 2.144794 3.465924 3.982165 2.445815 18 H 2.705743 2.790056 2.158238 1.083087 4.936663 19 O 4.222049 3.848001 3.269672 3.090481 5.321051 6 7 8 9 10 6 H 0.000000 7 C 3.458318 0.000000 8 C 4.222433 2.827401 0.000000 9 H 3.720751 4.651131 2.698746 0.000000 10 C 4.924082 2.432020 1.351021 4.043145 0.000000 11 C 4.611799 1.350419 2.438924 4.873289 1.452609 12 H 4.926712 3.917091 1.089792 2.440005 2.132643 13 H 6.007808 3.391857 2.135146 4.761673 1.089971 14 H 5.569199 2.136246 3.396530 5.931889 2.182417 15 S 3.063438 4.285342 3.781882 2.861053 4.681343 16 O 2.189512 3.760688 4.233585 3.752506 4.905946 17 H 1.805884 2.703537 4.644366 5.059666 4.865207 18 H 2.099756 4.232046 3.450730 1.802541 4.605281 19 O 4.320742 4.606809 3.670760 3.226779 4.440997 11 12 13 14 15 11 C 0.000000 12 H 3.440482 0.000000 13 H 2.181700 2.491212 0.000000 14 H 1.088016 4.306691 2.461426 0.000000 15 S 4.901035 4.107944 5.562805 5.869553 0.000000 16 O 4.706145 4.849799 5.905445 5.618057 1.436657 17 H 4.046352 5.591586 5.926859 4.767971 3.902855 18 H 4.932554 3.711733 5.560751 6.014977 2.569231 19 O 4.869370 3.825295 5.118937 5.735653 1.421516 16 17 18 19 16 O 0.000000 17 H 2.666625 0.000000 18 H 2.794821 3.730002 0.000000 19 O 2.605000 4.901656 3.632615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304685 0.8000439 0.6820566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9052395140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 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) = -0.627782273506E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002031244 0.001286262 0.001705609 2 6 -0.000631530 0.000321069 0.000415077 3 6 -0.000400220 0.000182957 0.000373015 4 6 -0.001493333 0.000302990 0.002086806 5 1 -0.000049043 0.000000933 -0.000002319 6 1 -0.000110411 0.000065003 -0.000081749 7 6 -0.000442611 0.000089791 0.000092397 8 6 -0.000033441 -0.000057441 -0.000051060 9 1 -0.000153179 0.000040086 0.000229936 10 6 0.000007770 -0.000141038 -0.000187206 11 6 -0.000110116 -0.000149330 -0.000177549 12 1 0.000005989 -0.000007866 -0.000017167 13 1 0.000014577 -0.000016780 -0.000032387 14 1 0.000006926 -0.000031084 -0.000037510 15 16 0.002189954 -0.000767229 -0.003006449 16 8 0.003222336 -0.000469447 -0.001407178 17 1 -0.000333008 0.000126408 0.000346751 18 1 -0.000070903 -0.000003436 0.000018911 19 8 0.000411490 -0.000771848 -0.000267929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222336 RMS 0.000887714 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022581842 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # 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 0.024909 2.064442 0.590746 2 6 0 -0.815224 1.021853 0.383073 3 6 0 -0.535580 -0.324230 0.913504 4 6 0 0.591838 -0.605675 1.621384 5 1 0 -2.165323 2.181763 -0.882996 6 1 0 0.844247 2.057840 1.299548 7 6 0 -1.989978 1.184292 -0.478540 8 6 0 -1.471927 -1.395500 0.558490 9 1 0 0.828637 -1.608047 1.952545 10 6 0 -2.555535 -1.166778 -0.214191 11 6 0 -2.821974 0.157104 -0.751615 12 1 0 -1.255121 -2.387571 0.954134 13 1 0 -3.257870 -1.961617 -0.464987 14 1 0 -3.702087 0.279425 -1.379575 15 16 0 2.044594 -0.275262 -0.298547 16 8 0 1.790159 1.126222 -0.458166 17 1 0 -0.082164 3.013294 0.080869 18 1 0 1.200299 0.149358 2.103198 19 8 0 1.783509 -1.386513 -1.143620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354970 0.000000 3 C 2.474687 1.473601 0.000000 4 C 2.917730 2.482355 1.360653 0.000000 5 H 2.642498 2.184282 3.487618 4.652275 0.000000 6 H 1.083402 2.160334 2.779786 2.694735 3.719727 7 C 2.444955 1.465882 2.515691 3.778814 1.090541 8 C 3.769981 2.511100 1.466424 2.452080 3.918608 9 H 3.998456 3.475902 2.142167 1.081893 5.600602 10 C 4.212766 2.859285 2.462073 3.686480 3.436902 11 C 3.680300 2.462184 2.869128 4.226945 2.132533 12 H 4.646606 3.484794 2.185581 2.651723 5.008226 13 H 5.300978 3.948015 3.462967 4.583861 4.305345 14 H 4.578095 3.462962 3.955930 5.312904 2.495421 15 S 3.216237 3.213358 2.851098 2.430186 4.909374 16 O 2.257561 2.739817 3.065020 2.959724 4.115882 17 H 1.082479 2.143488 3.469573 3.990539 2.441317 18 H 2.708616 2.789698 2.157066 1.082795 4.937148 19 O 4.243794 3.858035 3.276946 3.110472 5.328583 6 7 8 9 10 6 H 0.000000 7 C 3.457964 0.000000 8 C 4.223670 2.828274 0.000000 9 H 3.723624 4.653162 2.698362 0.000000 10 C 4.924235 2.432543 1.350391 4.042534 0.000000 11 C 4.610992 1.349778 2.439176 4.873930 1.453436 12 H 4.928320 3.918006 1.089837 2.438550 2.132228 13 H 6.008077 3.391825 2.134850 4.761198 1.089928 14 H 5.568628 2.135876 3.396334 5.932371 2.182706 15 S 3.072149 4.294236 3.788847 2.884837 4.686481 16 O 2.202776 3.780637 4.246631 3.769918 4.919597 17 H 1.804525 2.701470 4.647260 5.068484 4.865966 18 H 2.101173 4.232532 3.451594 1.802583 4.605301 19 O 4.326066 4.614171 3.673571 3.247629 4.442908 11 12 13 14 15 11 C 0.000000 12 H 3.440926 0.000000 13 H 2.182004 2.491254 0.000000 14 H 1.088070 4.306589 2.460908 0.000000 15 S 4.906698 4.113293 5.566652 5.873725 0.000000 16 O 4.721977 4.859533 5.917550 5.633012 1.433308 17 H 4.044429 5.595334 5.927294 4.765583 3.934673 18 H 4.932412 3.712875 5.561211 6.014983 2.580991 19 O 4.873079 3.825698 5.119257 5.737839 1.420279 16 17 18 19 16 O 0.000000 17 H 2.712414 0.000000 18 H 2.804066 3.733183 0.000000 19 O 2.604559 4.933398 3.638800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214081 0.7962113 0.6795831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4993340440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 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) = -0.675887038688E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002163554 0.001291188 0.001794965 2 6 -0.000711112 0.000375460 0.000482522 3 6 -0.000451364 0.000226060 0.000434281 4 6 -0.001622886 0.000414555 0.002183757 5 1 -0.000060150 0.000001989 0.000005798 6 1 -0.000110141 0.000068484 -0.000058623 7 6 -0.000546186 0.000091208 0.000147903 8 6 -0.000054322 -0.000038216 -0.000054915 9 1 -0.000167102 0.000053522 0.000247742 10 6 0.000025450 -0.000170558 -0.000231958 11 6 -0.000133788 -0.000166616 -0.000200474 12 1 0.000008204 -0.000005456 -0.000018168 13 1 0.000020823 -0.000021707 -0.000041020 14 1 0.000007416 -0.000034827 -0.000042924 15 16 0.002422128 -0.000856219 -0.003293311 16 8 0.003500669 -0.000481259 -0.001437673 17 1 -0.000345257 0.000122639 0.000362679 18 1 -0.000078508 0.000013684 0.000033541 19 8 0.000459678 -0.000883932 -0.000314121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500669 RMS 0.000959334 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015873087 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06277 # 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 0.010596 2.071763 0.601931 2 6 0 -0.819258 1.024963 0.386255 3 6 0 -0.537874 -0.323028 0.916719 4 6 0 0.580969 -0.602859 1.634782 5 1 0 -2.170093 2.182040 -0.882179 6 1 0 0.840818 2.061034 1.297487 7 6 0 -1.993891 1.184734 -0.477631 8 6 0 -1.472580 -1.395756 0.557969 9 1 0 0.817065 -1.603919 1.969829 10 6 0 -2.555138 -1.168100 -0.215588 11 6 0 -2.822792 0.156318 -0.752922 12 1 0 -1.254455 -2.387882 0.952855 13 1 0 -3.256150 -1.963450 -0.468276 14 1 0 -3.701751 0.276816 -1.382934 15 16 0 2.050325 -0.277097 -0.306328 16 8 0 1.806747 1.123547 -0.464686 17 1 0 -0.106863 3.025710 0.104292 18 1 0 1.196706 0.152965 2.105351 19 8 0 1.785704 -1.390758 -1.145174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353131 0.000000 3 C 2.476880 1.475686 0.000000 4 C 2.923304 2.483799 1.358576 0.000000 5 H 2.640104 2.184606 3.489346 4.653933 0.000000 6 H 1.083135 2.158620 2.780202 2.697705 3.719028 7 C 2.443408 1.466829 2.517448 3.779904 1.090562 8 C 3.771661 2.513204 1.467352 2.450566 3.919333 9 H 4.004020 3.477971 2.141398 1.081721 5.602727 10 C 4.212842 2.860947 2.462848 3.684906 3.437447 11 C 3.678674 2.463009 2.870248 4.226472 2.132198 12 H 4.648864 3.486824 2.185959 2.649550 5.008985 13 H 5.300935 3.949592 3.463845 4.582308 4.305336 14 H 4.576357 3.463887 3.957061 5.312450 2.495317 15 S 3.240767 3.226382 2.862993 2.456225 4.918423 16 O 2.294110 2.762195 3.081899 2.981740 4.136419 17 H 1.082339 2.142429 3.472730 3.997753 2.437586 18 H 2.710888 2.789227 2.155965 1.082514 4.937390 19 O 4.265260 3.868696 3.284885 3.130548 5.336889 6 7 8 9 10 6 H 0.000000 7 C 3.457531 0.000000 8 C 4.224700 2.828986 0.000000 9 H 3.726189 4.654903 2.697991 0.000000 10 C 4.924349 2.433001 1.349870 4.041997 0.000000 11 C 4.610223 1.349259 2.439353 4.874461 1.454115 12 H 4.929685 3.918755 1.089875 2.437218 2.131878 13 H 6.008289 3.391821 2.134614 4.760746 1.089886 14 H 5.568036 2.135573 3.396146 5.932781 2.182934 15 S 3.082529 4.303716 3.795955 2.909000 4.691739 16 O 2.217466 3.801152 4.259894 3.787532 4.933532 17 H 1.803445 2.699760 4.649771 5.076154 4.866664 18 H 2.102386 4.232760 3.452248 1.802536 4.605248 19 O 4.332929 4.622132 3.676566 3.269089 4.444842 11 12 13 14 15 11 C 0.000000 12 H 3.441266 0.000000 13 H 2.182256 2.491293 0.000000 14 H 1.088119 4.306482 2.460478 0.000000 15 S 4.912695 4.118560 5.570341 5.878119 0.000000 16 O 4.738274 4.869344 5.929797 5.648334 1.430458 17 H 4.042833 5.598572 5.927695 4.763558 3.966183 18 H 4.932150 3.713805 5.561538 6.014845 2.594189 19 O 4.877043 3.826036 5.119225 5.740165 1.419130 16 17 18 19 16 O 0.000000 17 H 2.757511 0.000000 18 H 2.814120 3.735799 0.000000 19 O 2.604849 4.964693 3.646357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124820 0.7922807 0.6770336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0898572392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 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) = -0.725891746799E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002151531 0.001223558 0.001776513 2 6 -0.000771600 0.000397429 0.000524922 3 6 -0.000495476 0.000264068 0.000469063 4 6 -0.001640250 0.000510025 0.002146900 5 1 -0.000069394 0.000003310 0.000014876 6 1 -0.000110634 0.000069253 -0.000034789 7 6 -0.000623236 0.000092762 0.000203882 8 6 -0.000066559 -0.000014080 -0.000050869 9 1 -0.000170097 0.000064422 0.000249730 10 6 0.000043678 -0.000188694 -0.000272140 11 6 -0.000154442 -0.000179798 -0.000210124 12 1 0.000010013 -0.000002614 -0.000017865 13 1 0.000027023 -0.000025576 -0.000048417 14 1 0.000007044 -0.000036711 -0.000045363 15 16 0.002518426 -0.000914249 -0.003380249 16 8 0.003583623 -0.000465064 -0.001380525 17 1 -0.000335513 0.000111348 0.000355137 18 1 -0.000084676 0.000028039 0.000045471 19 8 0.000483600 -0.000937428 -0.000346154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583623 RMS 0.000975602 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= -0.0002774232 Current lowest Hessian eigenvalue = 0.0000113363 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012443208 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32849 # 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 -0.003293 2.078679 0.612909 2 6 0 -0.823783 1.028027 0.389660 3 6 0 -0.540578 -0.321532 0.920039 4 6 0 0.570267 -0.599468 1.647863 5 1 0 -2.175539 2.182429 -0.880697 6 1 0 0.836393 2.064500 1.296587 7 6 0 -1.998197 1.185230 -0.476343 8 6 0 -1.473245 -1.395852 0.557518 9 1 0 0.805376 -1.599130 1.987229 10 6 0 -2.554657 -1.169484 -0.217264 11 6 0 -2.823762 0.155392 -0.754265 12 1 0 -1.253669 -2.388011 0.951608 13 1 0 -3.253985 -1.965569 -0.472123 14 1 0 -3.701475 0.274075 -1.386429 15 16 0 2.056236 -0.279113 -0.314219 16 8 0 1.823557 1.121066 -0.470890 17 1 0 -0.130813 3.037310 0.127172 18 1 0 1.192277 0.157131 2.108221 19 8 0 1.787991 -1.395189 -1.146870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351634 0.000000 3 C 2.478713 1.477436 0.000000 4 C 2.927895 2.484993 1.356817 0.000000 5 H 2.638233 2.184879 3.490783 4.655321 0.000000 6 H 1.082907 2.157076 2.780466 2.700175 3.718360 7 C 2.442205 1.467625 2.518902 3.780794 1.090577 8 C 3.773088 2.514988 1.468145 2.449289 3.919920 9 H 4.008613 3.479704 2.140734 1.081559 5.604555 10 C 4.212981 2.862400 2.463532 3.683580 3.437906 11 C 3.677396 2.463731 2.871180 4.226046 2.131914 12 H 4.650750 3.488539 2.186282 2.647716 5.009602 13 H 5.300965 3.950970 3.464613 4.580990 4.305330 14 H 4.574986 3.464686 3.958006 5.312042 2.495208 15 S 3.265028 3.240150 2.875524 2.482035 4.928286 16 O 2.330026 2.785249 3.099179 3.003346 4.157787 17 H 1.082209 2.141571 3.475395 4.003770 2.434651 18 H 2.712506 2.788621 2.154921 1.082251 4.937372 19 O 4.286406 3.879983 3.293492 3.150644 5.346005 6 7 8 9 10 6 H 0.000000 7 C 3.457065 0.000000 8 C 4.225480 2.829563 0.000000 9 H 3.728289 4.656380 2.697685 0.000000 10 C 4.924390 2.433402 1.349438 4.041560 0.000000 11 C 4.609492 1.348838 2.439473 4.874913 1.454677 12 H 4.930743 3.919365 1.089909 2.436085 2.131582 13 H 6.008409 3.391836 2.134426 4.760367 1.089846 14 H 5.567445 2.135326 3.395968 5.933142 2.183118 15 S 3.094388 4.313817 3.803192 2.933217 4.697073 16 O 2.233503 3.822297 4.273336 3.805064 4.947696 17 H 1.802603 2.698436 4.651908 5.082602 4.867317 18 H 2.103202 4.232740 3.452744 1.802439 4.605138 19 O 4.341137 4.630701 3.679755 3.290852 4.446763 11 12 13 14 15 11 C 0.000000 12 H 3.441525 0.000000 13 H 2.182469 2.491331 0.000000 14 H 1.088163 4.306377 2.460124 0.000000 15 S 4.919025 4.123741 5.573824 5.882762 0.000000 16 O 4.755039 4.879185 5.942116 5.664061 1.428001 17 H 4.041579 5.601305 5.928082 4.761941 3.997083 18 H 4.931774 3.714587 5.561769 6.014571 2.608630 19 O 4.881260 3.826357 5.118802 5.742654 1.418058 16 17 18 19 16 O 0.000000 17 H 2.801648 0.000000 18 H 2.824801 3.737721 0.000000 19 O 2.605716 4.995203 3.655160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037400 0.7882609 0.6744116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6786203867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 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) = -0.775444955752E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.002056072 0.001119277 0.001689206 2 6 -0.000812667 0.000400258 0.000547879 3 6 -0.000528861 0.000293804 0.000486384 4 6 -0.001586162 0.000583076 0.002026854 5 1 -0.000076887 0.000004724 0.000023889 6 1 -0.000110022 0.000067599 -0.000013097 7 6 -0.000678898 0.000094531 0.000254140 8 6 -0.000072793 0.000009452 -0.000042856 9 1 -0.000164691 0.000072141 0.000240062 10 6 0.000062710 -0.000198778 -0.000305372 11 6 -0.000171416 -0.000187007 -0.000209154 12 1 0.000011356 0.000000175 -0.000016712 13 1 0.000032828 -0.000028306 -0.000054449 14 1 0.000005932 -0.000037185 -0.000045316 15 16 0.002518928 -0.000945532 -0.003323061 16 8 0.003538001 -0.000442349 -0.001275562 17 1 -0.000312242 0.000097253 0.000331741 18 1 -0.000088407 0.000039645 0.000053872 19 8 0.000489362 -0.000942775 -0.000368448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538001 RMS 0.000955545 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010548441 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # 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 -0.016803 2.085214 0.623632 2 6 0 -0.828802 1.031080 0.393296 3 6 0 -0.543683 -0.319755 0.923496 4 6 0 0.559752 -0.595527 1.660568 5 1 0 -2.181723 2.182956 -0.878500 6 1 0 0.831069 2.068156 1.296755 7 6 0 -2.002933 1.185792 -0.474671 8 6 0 -1.473920 -1.395800 0.557135 9 1 0 0.793769 -1.593726 2.004479 10 6 0 -2.554062 -1.170939 -0.219228 11 6 0 -2.824891 0.154342 -0.755628 12 1 0 -1.252766 -2.387965 0.950409 13 1 0 -3.251337 -1.967976 -0.476563 14 1 0 -3.701304 0.271208 -1.389999 15 16 0 2.062316 -0.281311 -0.322164 16 8 0 1.840606 1.118693 -0.476784 17 1 0 -0.153826 3.048059 0.149222 18 1 0 1.187105 0.161880 2.111685 19 8 0 1.790367 -1.399741 -1.148727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350406 0.000000 3 C 2.480201 1.478904 0.000000 4 C 2.931557 2.485942 1.355320 0.000000 5 H 2.636823 2.185104 3.491980 4.656449 0.000000 6 H 1.082716 2.155676 2.780537 2.702070 3.717773 7 C 2.441299 1.468294 2.520110 3.781494 1.090587 8 C 3.774265 2.516499 1.468821 2.448228 3.920399 9 H 4.012277 3.481128 2.140165 1.081407 5.606109 10 C 4.213150 2.863668 2.464135 3.682468 3.438297 11 C 3.676408 2.464359 2.871956 4.225649 2.131674 12 H 4.652281 3.489984 2.186554 2.646202 5.010108 13 H 5.301037 3.952173 3.465284 4.579885 4.305330 14 H 4.573934 3.465374 3.958796 5.311665 2.495102 15 S 3.289028 3.254660 2.888663 2.507521 4.939027 16 O 2.365385 2.808994 3.116848 3.024468 4.180091 17 H 1.082086 2.140881 3.477594 4.008626 2.432485 18 H 2.713469 2.787875 2.153925 1.082009 4.937100 19 O 4.307207 3.891885 3.302766 3.170696 5.355954 6 7 8 9 10 6 H 0.000000 7 C 3.456601 0.000000 8 C 4.225992 2.830035 0.000000 9 H 3.729832 4.657623 2.697479 0.000000 10 C 4.924333 2.433757 1.349078 4.041238 0.000000 11 C 4.608796 1.348495 2.439551 4.875309 1.455144 12 H 4.931465 3.919865 1.089937 2.435198 2.131331 13 H 6.008416 3.391868 2.134275 4.760097 1.089808 14 H 5.566873 2.135123 3.395804 5.933476 2.183267 15 S 3.107549 4.324569 3.810540 2.957180 4.702444 16 O 2.250797 3.844125 4.286927 3.822270 4.962041 17 H 1.801960 2.697495 4.653701 5.087837 4.867940 18 H 2.103512 4.232491 3.453121 1.802320 4.604986 19 O 4.350511 4.639877 3.683144 3.312635 4.448638 11 12 13 14 15 11 C 0.000000 12 H 3.441724 0.000000 13 H 2.182652 2.491370 0.000000 14 H 1.088202 4.306280 2.459834 0.000000 15 S 4.925695 4.128826 5.577059 5.887687 0.000000 16 O 4.772272 4.889016 5.954444 5.680224 1.425858 17 H 4.040661 5.603564 5.928473 4.760746 4.027182 18 H 4.931293 3.715272 5.561932 6.014174 2.624125 19 O 4.885724 3.826698 5.117956 5.745322 1.417056 16 17 18 19 16 O 0.000000 17 H 2.844661 0.000000 18 H 2.835970 3.738902 0.000000 19 O 2.607017 5.024687 3.665088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952199 0.7841608 0.6717191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2669756149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 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) = -0.823079113184E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001916421 0.001002067 0.001560429 2 6 -0.000835413 0.000391856 0.000555433 3 6 -0.000550265 0.000314303 0.000490971 4 6 -0.001488984 0.000631526 0.001859851 5 1 -0.000082671 0.000006006 0.000032114 6 1 -0.000107828 0.000064355 0.000004769 7 6 -0.000716750 0.000096131 0.000295855 8 6 -0.000074674 0.000029750 -0.000033676 9 1 -0.000153519 0.000076526 0.000222649 10 6 0.000081547 -0.000202861 -0.000330269 11 6 -0.000184662 -0.000188201 -0.000199800 12 1 0.000012299 0.000002652 -0.000015145 13 1 0.000037975 -0.000029894 -0.000058994 14 1 0.000004295 -0.000036610 -0.000043363 15 16 0.002455029 -0.000956164 -0.003165143 16 8 0.003410307 -0.000421657 -0.001149123 17 1 -0.000282168 0.000083252 0.000299114 18 1 -0.000089591 0.000048440 0.000058887 19 8 0.000481495 -0.000911477 -0.000384558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410307 RMS 0.000912623 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009168286 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85993 # 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 -0.029980 2.091410 0.634047 2 6 0 -0.834309 1.034149 0.397161 3 6 0 -0.547172 -0.317706 0.927108 4 6 0 0.549443 -0.591073 1.672849 5 1 0 -2.188701 2.183637 -0.875553 6 1 0 0.824945 2.071960 1.297865 7 6 0 -2.008127 1.186429 -0.472612 8 6 0 -1.474601 -1.395613 0.556816 9 1 0 0.782419 -1.587771 2.021343 10 6 0 -2.553332 -1.172470 -0.221481 11 6 0 -2.826191 0.153187 -0.756987 12 1 0 -1.251746 -2.387752 0.949261 13 1 0 -3.248179 -1.970668 -0.481618 14 1 0 -3.701278 0.268222 -1.393580 15 16 0 2.068558 -0.283693 -0.330102 16 8 0 1.857903 1.116352 -0.482378 17 1 0 -0.175806 3.057977 0.170215 18 1 0 1.181281 0.167206 2.115639 19 8 0 1.792824 -1.404346 -1.150772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349393 0.000000 3 C 2.481373 1.480136 0.000000 4 C 2.934375 2.486664 1.354040 0.000000 5 H 2.635806 2.185291 3.492981 4.657338 0.000000 6 H 1.082557 2.154401 2.780407 2.703379 3.717294 7 C 2.440646 1.468858 2.521117 3.782021 1.090592 8 C 3.775212 2.517778 1.469396 2.447360 3.920797 9 H 4.015090 3.482275 2.139679 1.081264 5.607412 10 C 4.213329 2.864773 2.464662 3.681538 3.438636 11 C 3.675661 2.464903 2.872602 4.225273 2.131474 12 H 4.653490 3.491200 2.186780 2.644980 5.010532 13 H 5.301131 3.953220 3.465867 4.578968 4.305337 14 H 4.573152 3.465964 3.959456 5.311310 2.495006 15 S 3.312787 3.269901 2.902374 2.532589 4.950705 16 O 2.400259 2.833435 3.134894 3.045057 4.203414 17 H 1.081970 2.140330 3.479373 4.012414 2.431018 18 H 2.713822 2.786998 2.152973 1.081790 4.936598 19 O 4.327644 3.904379 3.312695 3.190649 5.366740 6 7 8 9 10 6 H 0.000000 7 C 3.456161 0.000000 8 C 4.226243 2.830426 0.000000 9 H 3.730798 4.658664 2.697389 0.000000 10 C 4.924174 2.434074 1.348777 4.041036 0.000000 11 C 4.608134 1.348216 2.439601 4.875666 1.455535 12 H 4.931855 3.920282 1.089962 2.434576 2.131121 13 H 6.008306 3.391912 2.134154 4.759953 1.089773 14 H 5.566331 2.134958 3.395656 5.933797 2.183389 15 S 3.121850 4.336004 3.817979 2.980615 4.707822 16 O 2.269241 3.866678 4.300637 3.838953 4.976522 17 H 1.801479 2.696910 4.655190 5.091939 4.868546 18 H 2.103287 4.232042 3.453410 1.802200 4.604801 19 O 4.360884 4.649650 3.686732 3.334198 4.450440 11 12 13 14 15 11 C 0.000000 12 H 3.441879 0.000000 13 H 2.182810 2.491409 0.000000 14 H 1.088238 4.306195 2.459594 0.000000 15 S 4.932713 4.133794 5.580012 5.892928 0.000000 16 O 4.789972 4.898801 5.966722 5.696851 1.423969 17 H 4.040056 5.605402 5.928882 4.759952 4.056383 18 H 4.930720 3.715894 5.562047 6.013668 2.640496 19 O 4.890426 3.827091 5.116659 5.748182 1.416119 16 17 18 19 16 O 0.000000 17 H 2.886478 0.000000 18 H 2.847523 3.739374 0.000000 19 O 2.608621 5.053003 3.676030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869506 0.7799897 0.6689567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8559270336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.867941171430E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001757939 0.000886645 0.001409690 2 6 -0.000841571 0.000376948 0.000550565 3 6 -0.000559526 0.000325909 0.000485092 4 6 -0.001368555 0.000656183 0.001671242 5 1 -0.000086798 0.000006960 0.000039122 6 1 -0.000104100 0.000060379 0.000018127 7 6 -0.000739495 0.000097013 0.000328097 8 6 -0.000073123 0.000045893 -0.000025392 9 1 -0.000138946 0.000077798 0.000200814 10 6 0.000098753 -0.000202157 -0.000346139 11 6 -0.000194517 -0.000184244 -0.000183996 12 1 0.000012957 0.000004706 -0.000013524 13 1 0.000042260 -0.000030394 -0.000061942 14 1 0.000002324 -0.000035285 -0.000040052 15 16 0.002350224 -0.000951692 -0.002940839 16 8 0.003233076 -0.000405648 -0.001017686 17 1 -0.000250140 0.000070800 0.000262446 18 1 -0.000088515 0.000054509 0.000061071 19 8 0.000463630 -0.000854323 -0.000396696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233076 RMS 0.000856347 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008098421 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12565 # 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 -0.042868 2.097318 0.644099 2 6 0 -0.840294 1.037258 0.401246 3 6 0 -0.551023 -0.315399 0.930877 4 6 0 0.539364 -0.586160 1.684663 5 1 0 -2.196510 2.184480 -0.871836 6 1 0 0.818117 2.075902 1.299761 7 6 0 -2.013801 1.187147 -0.470164 8 6 0 -1.475279 -1.395302 0.556548 9 1 0 0.771463 -1.581343 2.037621 10 6 0 -2.552452 -1.174075 -0.224014 11 6 0 -2.827675 0.151941 -0.758317 12 1 0 -1.250598 -2.387385 0.948154 13 1 0 -3.244501 -1.973631 -0.487283 14 1 0 -3.701440 0.265129 -1.397108 15 16 0 2.074958 -0.286266 -0.337965 16 8 0 1.875454 1.113982 -0.487685 17 1 0 -0.196746 3.067125 0.189992 18 1 0 1.174889 0.173076 2.119995 19 8 0 1.795350 -1.408940 -1.153033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.482271 1.481172 0.000000 4 C 2.936464 2.487188 1.352940 0.000000 5 H 2.635115 2.185446 3.493823 4.658019 0.000000 6 H 1.082426 2.153239 2.780097 2.704149 3.716934 7 C 2.440199 1.469333 2.521960 3.782400 1.090594 8 C 3.775958 2.518864 1.469885 2.446659 3.921134 9 H 4.017162 3.483183 2.139268 1.081129 5.608496 10 C 4.213507 2.865734 2.465120 3.680763 3.438933 11 C 3.675106 2.465371 2.873139 4.224913 2.131307 12 H 4.654419 3.492225 2.186968 2.644016 5.010894 13 H 5.301236 3.954131 3.466373 4.578216 4.305352 14 H 4.572591 3.466470 3.960007 5.310972 2.494921 15 S 3.336332 3.285855 2.916605 2.557149 4.963370 16 O 2.434716 2.858561 3.153290 3.065079 4.227816 17 H 1.081858 2.139893 3.480789 4.015269 2.430143 18 H 2.713652 2.786013 2.152064 1.081593 4.935902 19 O 4.347709 3.917434 3.323248 3.210449 5.378354 6 7 8 9 10 6 H 0.000000 7 C 3.455760 0.000000 8 C 4.226261 2.830758 0.000000 9 H 3.731227 4.659531 2.697414 0.000000 10 C 4.923919 2.434360 1.348525 4.040949 0.000000 11 C 4.607505 1.347989 2.439632 4.875996 1.455866 12 H 4.931950 3.920636 1.089984 2.434209 2.130944 13 H 6.008087 3.391967 2.134056 4.759937 1.089740 14 H 5.565824 2.134823 3.395526 5.934112 2.183491 15 S 3.137138 4.348146 3.825480 3.003287 4.713184 16 O 2.288714 3.889982 4.314434 3.854964 4.991100 17 H 1.801127 2.696630 4.656422 5.095039 4.869141 18 H 2.102573 4.231431 3.453631 1.802089 4.604591 19 O 4.372106 4.660001 3.690511 3.355345 4.452148 11 12 13 14 15 11 C 0.000000 12 H 3.442004 0.000000 13 H 2.182948 2.491450 0.000000 14 H 1.088270 4.306125 2.459395 0.000000 15 S 4.940093 4.138613 5.582664 5.898524 0.000000 16 O 4.808137 4.908503 5.978904 5.713961 1.422292 17 H 4.039724 5.606879 5.929312 4.759511 4.084680 18 H 4.930075 3.716471 5.562127 6.013075 2.657572 19 O 4.895356 3.827550 5.114900 5.751242 1.415242 16 17 18 19 16 O 0.000000 17 H 2.927119 0.000000 18 H 2.859386 3.739226 0.000000 19 O 2.610410 5.080091 3.687880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789544 0.7757569 0.6661245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4462461506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909599671093E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.74D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001596599 0.000781138 0.001250972 2 6 -0.000833245 0.000358440 0.000535543 3 6 -0.000557133 0.000329590 0.000470030 4 6 -0.001238584 0.000659982 0.001478193 5 1 -0.000089348 0.000007452 0.000044693 6 1 -0.000099186 0.000056333 0.000027005 7 6 -0.000749430 0.000096682 0.000350887 8 6 -0.000068664 0.000057891 -0.000019510 9 1 -0.000122899 0.000076469 0.000177166 10 6 0.000112971 -0.000197542 -0.000352835 11 6 -0.000201600 -0.000176275 -0.000163396 12 1 0.000013486 0.000006320 -0.000012130 13 1 0.000045532 -0.000029904 -0.000063234 14 1 0.000000170 -0.000033451 -0.000035843 15 16 0.002221569 -0.000936461 -0.002677380 16 8 0.003029106 -0.000394164 -0.000890777 17 1 -0.000219278 0.000060381 0.000225518 18 1 -0.000085649 0.000058059 0.000061080 19 8 0.000438781 -0.000780940 -0.000405981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029106 RMS 0.000793403 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007246310 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39137 # 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 -0.055517 2.102999 0.653736 2 6 0 -0.846735 1.040423 0.405530 3 6 0 -0.555201 -0.312851 0.934785 4 6 0 0.529534 -0.580845 1.695977 5 1 0 -2.205177 2.185483 -0.867347 6 1 0 0.810677 2.080002 1.302271 7 6 0 -2.019968 1.187948 -0.467331 8 6 0 -1.475939 -1.394877 0.556313 9 1 0 0.761001 -1.574530 2.053159 10 6 0 -2.551417 -1.175752 -0.226808 11 6 0 -2.829359 0.150621 -0.759583 12 1 0 -1.249302 -2.386875 0.947060 13 1 0 -3.240309 -1.976848 -0.493528 14 1 0 -3.701833 0.261940 -1.400515 15 16 0 2.081511 -0.289040 -0.345685 16 8 0 1.893257 1.111529 -0.492718 17 1 0 -0.216711 3.075590 0.208458 18 1 0 1.168010 0.179440 2.124679 19 8 0 1.797934 -1.413463 -1.155538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.482942 1.482043 0.000000 4 C 2.937953 2.487545 1.351993 0.000000 5 H 2.634679 2.185577 3.494535 4.658524 0.000000 6 H 1.082321 2.152181 2.779643 2.704469 3.716685 7 C 2.439913 1.469736 2.522671 3.782656 1.090593 8 C 3.776537 2.519786 1.470300 2.446100 3.921426 9 H 4.018620 3.483888 2.138921 1.081003 5.609391 10 C 4.213678 2.866570 2.465517 3.680119 3.439197 11 C 3.674704 2.465772 2.873583 4.224568 2.131169 12 H 4.655119 3.493091 2.187122 2.643270 5.011211 13 H 5.301346 3.954925 3.466810 4.577606 4.305374 14 H 4.572206 3.466903 3.960467 5.310651 2.494848 15 S 3.359700 3.302487 2.931283 2.581117 4.977057 16 O 2.468823 2.884348 3.171998 3.084519 4.253338 17 H 1.081752 2.139549 3.481904 4.017351 2.429741 18 H 2.713075 2.784953 2.151199 1.081421 4.935061 19 O 4.367409 3.931001 3.334373 3.230052 5.390767 6 7 8 9 10 6 H 0.000000 7 C 3.455402 0.000000 8 C 4.226092 2.831043 0.000000 9 H 3.731207 4.660251 2.697540 0.000000 10 C 4.923585 2.434619 1.348313 4.040963 0.000000 11 C 4.606909 1.347803 2.439650 4.876305 1.456148 12 H 4.931803 3.920942 1.090003 2.434065 2.130795 13 H 6.007780 3.392028 2.133977 4.760037 1.089710 14 H 5.565352 2.134712 3.395412 5.934422 2.183576 15 S 3.153274 4.361011 3.833005 3.025009 4.718517 16 O 2.309091 3.914053 4.328282 3.870195 5.005745 17 H 1.800874 2.696593 4.657439 5.097299 4.869724 18 H 2.101471 4.230698 3.453797 1.801994 4.604364 19 O 4.384039 4.670904 3.694459 3.375931 4.453751 11 12 13 14 15 11 C 0.000000 12 H 3.442106 0.000000 13 H 2.183069 2.491491 0.000000 14 H 1.088300 4.306070 2.459227 0.000000 15 S 4.947853 4.143237 5.585009 5.904516 0.000000 16 O 4.826764 4.918075 5.990958 5.731572 1.420793 17 H 4.039613 5.608056 5.929760 4.759358 4.112132 18 H 4.929377 3.717009 5.562182 6.012418 2.675193 19 O 4.900508 3.828067 5.112686 5.754513 1.414427 16 17 18 19 16 O 0.000000 17 H 2.966672 0.000000 18 H 2.871505 3.738588 0.000000 19 O 2.612279 5.105965 3.700537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712501 0.7714722 0.6632225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0385541070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.947906378940E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.001441951 0.000688988 0.001094154 2 6 -0.000812812 0.000338130 0.000512290 3 6 -0.000544150 0.000326648 0.000446822 4 6 -0.001108301 0.000647090 0.001291748 5 1 -0.000090436 0.000007415 0.000048759 6 1 -0.000093513 0.000052601 0.000031943 7 6 -0.000748587 0.000094837 0.000364695 8 6 -0.000061557 0.000066170 -0.000016989 9 1 -0.000106801 0.000073204 0.000153599 10 6 0.000123182 -0.000189710 -0.000350745 11 6 -0.000206680 -0.000165463 -0.000139371 12 1 0.000014012 0.000007521 -0.000011164 13 1 0.000047703 -0.000028565 -0.000062899 14 1 -0.000002076 -0.000031300 -0.000031088 15 16 0.002080960 -0.000913668 -0.002396287 16 8 0.002814281 -0.000386003 -0.000773181 17 1 -0.000191301 0.000051924 0.000190807 18 1 -0.000081520 0.000059455 0.000059519 19 8 0.000409548 -0.000699274 -0.000412612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814281 RMS 0.000728430 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006575475 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65709 # 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 -0.067975 2.108515 0.662914 2 6 0 -0.853603 1.043655 0.409984 3 6 0 -0.559664 -0.310077 0.938797 4 6 0 0.519969 -0.575189 1.706768 5 1 0 -2.214709 2.186636 -0.862107 6 1 0 0.802711 2.084296 1.305218 7 6 0 -2.026633 1.188829 -0.464120 8 6 0 -1.476559 -1.394350 0.556082 9 1 0 0.751097 -1.567417 2.067843 10 6 0 -2.550233 -1.177490 -0.229830 11 6 0 -2.831263 0.149241 -0.760750 12 1 0 -1.247826 -2.386237 0.945933 13 1 0 -3.235633 -1.980290 -0.500289 14 1 0 -3.702504 0.258669 -1.403728 15 16 0 2.088212 -0.292023 -0.353195 16 8 0 1.911308 1.108951 -0.497489 17 1 0 -0.235815 3.083472 0.225578 18 1 0 1.160719 0.186236 2.129632 19 8 0 1.800561 -1.417861 -1.158314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347260 0.000000 3 C 2.483437 1.482780 0.000000 4 C 2.938975 2.487771 1.351173 0.000000 5 H 2.634437 2.185688 3.495141 4.658890 0.000000 6 H 1.082237 2.151221 2.779092 2.704449 3.716530 7 C 2.439748 1.470080 2.523272 3.782816 1.090589 8 C 3.776981 2.520574 1.470652 2.445655 3.921682 9 H 4.019599 3.484430 2.138631 1.080885 5.610127 10 C 4.213838 2.867299 2.465859 3.679581 3.439433 11 C 3.674416 2.466118 2.873952 4.224239 2.131054 12 H 4.655636 3.493826 2.187249 2.642700 5.011491 13 H 5.301455 3.955617 3.467188 4.577112 4.305400 14 H 4.571952 3.467275 3.960851 5.310346 2.494784 15 S 3.382928 3.319751 2.946322 2.604422 4.991780 16 O 2.502643 2.910756 3.190965 3.103369 4.279996 17 H 1.081653 2.139280 3.482777 4.018822 2.429690 18 H 2.712214 2.783855 2.150379 1.081269 4.934127 19 O 4.386756 3.945023 3.346001 3.249416 5.403937 6 7 8 9 10 6 H 0.000000 7 C 3.455085 0.000000 8 C 4.225785 2.831292 0.000000 9 H 3.730853 4.660850 2.697745 0.000000 10 C 4.923196 2.434854 1.348133 4.041056 0.000000 11 C 4.606347 1.347650 2.439661 4.876593 1.456389 12 H 4.931476 3.921211 1.090019 2.434101 2.130670 13 H 6.007407 3.392094 2.133913 4.760229 1.089682 14 H 5.564914 2.134620 3.395314 5.934725 2.183647 15 S 3.170132 4.374606 3.840508 3.045641 4.723817 16 O 2.330244 3.938892 4.342139 3.884579 5.020438 17 H 1.800698 2.696736 4.658280 5.098892 4.870290 18 H 2.100109 4.229888 3.453918 1.801918 4.604126 19 O 4.396567 4.682324 3.698544 3.395855 4.455252 11 12 13 14 15 11 C 0.000000 12 H 3.442193 0.000000 13 H 2.183176 2.491531 0.000000 14 H 1.088327 4.306028 2.459086 0.000000 15 S 4.956011 4.147604 5.587057 5.910945 0.000000 16 O 4.845857 4.927467 6.002867 5.749707 1.419451 17 H 4.039666 5.608992 5.930217 4.759420 4.138845 18 H 4.928650 3.717506 5.562214 6.011723 2.693214 19 O 4.905880 3.828612 5.110046 5.758012 1.413674 16 17 18 19 16 O 0.000000 17 H 3.005278 0.000000 18 H 2.883842 3.737606 0.000000 19 O 2.614141 5.130690 3.713908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638545 0.7671458 0.6602508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6333938796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982896926922E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299061 0.000610619 0.000945925 2 6 -0.000782799 0.000317092 0.000482535 3 6 -0.000522173 0.000318455 0.000416709 4 6 -0.000983637 0.000622136 0.001118412 5 1 -0.000090207 0.000006857 0.000051357 6 1 -0.000087489 0.000049324 0.000033767 7 6 -0.000738798 0.000091438 0.000370261 8 6 -0.000052018 0.000071273 -0.000018220 9 1 -0.000091580 0.000068693 0.000131363 10 6 0.000128829 -0.000179302 -0.000340791 11 6 -0.000210554 -0.000152884 -0.000113062 12 1 0.000014634 0.000008369 -0.000010741 13 1 0.000048747 -0.000026556 -0.000061074 14 1 -0.000004377 -0.000028986 -0.000026041 15 16 0.001936434 -0.000885448 -0.002114029 16 8 0.002599443 -0.000379698 -0.000666648 17 1 -0.000166913 0.000045111 0.000159710 18 1 -0.000076582 0.000059153 0.000056898 19 8 0.000378103 -0.000615645 -0.000416331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599443 RMS 0.000664545 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075450 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92281 # 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 -0.080291 2.113925 0.671603 2 6 0 -0.860859 1.046960 0.414565 3 6 0 -0.564356 -0.307098 0.942863 4 6 0 0.510683 -0.569249 1.717018 5 1 0 -2.225095 2.187920 -0.856153 6 1 0 0.794292 2.088823 1.308443 7 6 0 -2.033794 1.189784 -0.460551 8 6 0 -1.477112 -1.393731 0.555816 9 1 0 0.741789 -1.560077 2.081604 10 6 0 -2.548918 -1.179276 -0.233038 11 6 0 -2.833413 0.147816 -0.761774 12 1 0 -1.246126 -2.385489 0.944706 13 1 0 -3.230521 -1.983922 -0.507475 14 1 0 -3.703508 0.255332 -1.406665 15 16 0 2.095055 -0.295219 -0.360435 16 8 0 1.929602 1.106213 -0.502001 17 1 0 -0.254198 3.090874 0.241369 18 1 0 1.153083 0.193406 2.134798 19 8 0 1.803217 -1.422090 -1.161379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.483798 1.483404 0.000000 4 C 2.939654 2.487899 1.350462 0.000000 5 H 2.634331 2.185785 3.495659 4.659149 0.000000 6 H 1.082169 2.150354 2.778491 2.704203 3.716449 7 C 2.439669 1.470375 2.523782 3.782904 1.090584 8 C 3.777322 2.521248 1.470951 2.445299 3.921908 9 H 4.020225 3.484845 2.138388 1.080775 5.610731 10 C 4.213985 2.867937 2.466155 3.679132 3.439644 11 C 3.674212 2.466415 2.874257 4.223928 2.130958 12 H 4.656016 3.494451 2.187355 2.642266 5.011741 13 H 5.301559 3.956224 3.467514 4.576711 4.305430 14 H 4.571791 3.467594 3.961172 5.310060 2.494728 15 S 3.406055 3.337588 2.961620 2.627001 5.007535 16 O 2.536237 2.937733 3.210126 3.121625 4.307786 17 H 1.081561 2.139069 3.483462 4.019836 2.429880 18 H 2.711189 2.782754 2.149607 1.081138 4.933150 19 O 4.405772 3.959433 3.358042 3.268508 5.417808 6 7 8 9 10 6 H 0.000000 7 C 3.454806 0.000000 8 C 4.225388 2.831510 0.000000 9 H 3.730283 4.661346 2.698003 0.000000 10 C 4.922773 2.435069 1.347980 4.041204 0.000000 11 C 4.605817 1.347524 2.439665 4.876860 1.456597 12 H 4.931032 3.921447 1.090034 2.434265 2.130563 13 H 6.006991 3.392163 2.133860 4.760486 1.089657 14 H 5.564505 2.134544 3.395229 5.935015 2.183708 15 S 3.187600 4.388923 3.847936 3.065085 4.729087 16 O 2.352054 3.964494 4.355961 3.898079 5.035171 17 H 1.800579 2.696998 4.658978 5.099981 4.870830 18 H 2.098619 4.229042 3.453999 1.801859 4.603881 19 O 4.409587 4.694220 3.702718 3.415056 4.456664 11 12 13 14 15 11 C 0.000000 12 H 3.442265 0.000000 13 H 2.183271 2.491568 0.000000 14 H 1.088352 4.305997 2.458967 0.000000 15 S 4.964589 4.151639 5.588837 5.917857 0.000000 16 O 4.865420 4.936617 6.014635 5.768392 1.418248 17 H 4.039831 5.609737 5.930668 4.759628 4.164947 18 H 4.927916 3.717959 5.562225 6.011013 2.711504 19 O 4.911479 3.829128 5.107031 5.761765 1.412982 16 17 18 19 16 O 0.000000 17 H 3.043100 0.000000 18 H 2.896362 3.736420 0.000000 19 O 2.615926 5.154368 3.727906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567837 0.7627876 0.6572102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2312778169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101472007027E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.001170025 0.000544670 0.000810401 2 6 -0.000745699 0.000296032 0.000447971 3 6 -0.000493158 0.000306322 0.000381248 4 6 -0.000868032 0.000589528 0.000961450 5 1 -0.000088825 0.000005844 0.000052596 6 1 -0.000081437 0.000046482 0.000033360 7 6 -0.000721735 0.000086649 0.000368515 8 6 -0.000040353 0.000073755 -0.000023058 9 1 -0.000077764 0.000063556 0.000111168 10 6 0.000129816 -0.000166960 -0.000324302 11 6 -0.000213892 -0.000139450 -0.000085450 12 1 0.000015413 0.000008928 -0.000010896 13 1 0.000048710 -0.000024076 -0.000058008 14 1 -0.000006712 -0.000026627 -0.000020893 15 16 0.001793176 -0.000853223 -0.001842688 16 8 0.002391696 -0.000374010 -0.000571162 17 1 -0.000146145 0.000039571 0.000132803 18 1 -0.000071265 0.000057617 0.000053605 19 8 0.000346231 -0.000534610 -0.000416662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391696 RMS 0.000603733 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744789 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18854 # 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 -0.092510 2.119280 0.679786 2 6 0 -0.868461 1.050339 0.419222 3 6 0 -0.569221 -0.303934 0.946921 4 6 0 0.501686 -0.563072 1.726718 5 1 0 -2.236309 2.189310 -0.849545 6 1 0 0.785481 2.093620 1.311805 7 6 0 -2.041439 1.190802 -0.456649 8 6 0 -1.477564 -1.393030 0.555469 9 1 0 0.733089 -1.552572 2.094408 10 6 0 -2.547495 -1.181096 -0.236381 11 6 0 -2.835837 0.146361 -0.762608 12 1 0 -1.244144 -2.384648 0.943299 13 1 0 -3.225040 -1.987706 -0.514978 14 1 0 -3.704906 0.251946 -1.409240 15 16 0 2.102029 -0.298633 -0.367358 16 8 0 1.948132 1.103293 -0.506252 17 1 0 -0.272010 3.097893 0.255891 18 1 0 1.145159 0.200895 2.140133 19 8 0 1.805892 -1.426118 -1.164741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346339 0.000000 3 C 2.484065 1.483935 0.000000 4 C 2.940093 2.487959 1.349844 0.000000 5 H 2.634318 2.185871 3.496103 4.659329 0.000000 6 H 1.082116 2.149573 2.777880 2.703831 3.716423 7 C 2.439647 1.470631 2.524216 3.782941 1.090578 8 C 3.777585 2.521828 1.471207 2.445012 3.922106 9 H 4.020606 3.485162 2.138186 1.080674 5.611227 10 C 4.214119 2.868497 2.466411 3.678752 3.439832 11 C 3.674065 2.466671 2.874509 4.223636 2.130876 12 H 4.656294 3.494986 2.187443 2.641933 5.011963 13 H 5.301655 3.956755 3.467797 4.576382 4.305461 14 H 4.571692 3.467870 3.961441 5.309793 2.494677 15 S 3.429113 3.355927 2.977068 2.648807 5.024295 16 O 2.569657 2.965216 3.229406 3.139288 4.336684 17 H 1.081476 2.138904 3.484003 4.020522 2.430222 18 H 2.710100 2.781682 2.148885 1.081025 4.932169 19 O 4.424484 3.974159 3.370397 3.287299 5.432316 6 7 8 9 10 6 H 0.000000 7 C 3.454559 0.000000 8 C 4.224942 2.831700 0.000000 9 H 3.729602 4.661759 2.698290 0.000000 10 C 4.922334 2.435265 1.347849 4.041387 0.000000 11 C 4.605318 1.347419 2.439664 4.877105 1.456777 12 H 4.930523 3.921655 1.090047 2.434513 2.130471 13 H 6.006549 3.392231 2.133816 4.760780 1.089635 14 H 5.564119 2.134480 3.395156 5.935288 2.183760 15 S 3.205583 4.403943 3.855230 3.083286 4.734340 16 O 2.374413 3.990839 4.369699 3.910675 5.049944 17 H 1.800501 2.697329 4.659559 5.100705 4.871336 18 H 2.097118 4.228191 3.454046 1.801816 4.603631 19 O 4.423016 4.706551 3.706926 3.433504 4.458012 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183356 2.491603 0.000000 14 H 1.088376 4.305975 2.458865 0.000000 15 S 4.973607 4.155256 5.590387 5.925297 0.000000 16 O 4.885468 4.945458 6.026281 5.787661 1.417170 17 H 4.040061 5.610332 5.931100 4.759921 4.190571 18 H 4.927191 3.718362 5.562215 6.010307 2.729952 19 O 4.917321 3.829535 5.103710 5.765811 1.412352 16 17 18 19 16 O 0.000000 17 H 3.080312 0.000000 18 H 2.909027 3.735148 0.000000 19 O 2.617586 5.177117 3.742450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500542 0.7584072 0.6541017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8327206197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104358812115E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.001055025 0.000489056 0.000689603 2 6 -0.000703861 0.000275385 0.000410240 3 6 -0.000459165 0.000291457 0.000342219 4 6 -0.000763177 0.000552955 0.000821901 5 1 -0.000086477 0.000004482 0.000052659 6 1 -0.000075559 0.000043961 0.000031513 7 6 -0.000698930 0.000080808 0.000360621 8 6 -0.000027088 0.000074125 -0.000030902 9 1 -0.000065561 0.000058283 0.000093309 10 6 0.000126514 -0.000153332 -0.000302903 11 6 -0.000217114 -0.000125917 -0.000057460 12 1 0.000016347 0.000009272 -0.000011578 13 1 0.000047690 -0.000021322 -0.000054000 14 1 -0.000009075 -0.000024315 -0.000015776 15 16 0.001654427 -0.000817911 -0.001590417 16 8 0.002195340 -0.000368009 -0.000485855 17 1 -0.000128670 0.000034979 0.000110102 18 1 -0.000065893 0.000055263 0.000049925 19 8 0.000315277 -0.000459219 -0.000413201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195340 RMS 0.000547138 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575121 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45426 # 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 -0.104670 2.124621 0.687457 2 6 0 -0.876365 1.053788 0.423902 3 6 0 -0.574198 -0.300604 0.950903 4 6 0 0.492983 -0.556696 1.735863 5 1 0 -2.248307 2.190777 -0.842356 6 1 0 0.776327 2.098708 1.315194 7 6 0 -2.049549 1.191872 -0.452447 8 6 0 -1.477881 -1.392258 0.554992 9 1 0 0.724996 -1.544946 2.106249 10 6 0 -2.545998 -1.182933 -0.239803 11 6 0 -2.838569 0.144888 -0.763205 12 1 0 -1.241820 -2.383734 0.941619 13 1 0 -3.219268 -1.991602 -0.522677 14 1 0 -3.706764 0.248529 -1.411360 15 16 0 2.109123 -0.302263 -0.373926 16 8 0 1.966892 1.100174 -0.510230 17 1 0 -0.289390 3.104613 0.269229 18 1 0 1.136996 0.208663 2.145592 19 8 0 1.808577 -1.429921 -1.168401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.484266 1.484390 0.000000 4 C 2.940375 2.487974 1.349304 0.000000 5 H 2.634366 2.185950 3.496484 4.659452 0.000000 6 H 1.082073 2.148872 2.777287 2.703408 3.716438 7 C 2.439662 1.470855 2.524586 3.782943 1.090571 8 C 3.777789 2.522329 1.471426 2.444775 3.922279 9 H 4.020826 3.485407 2.138017 1.080580 5.611633 10 C 4.214238 2.868989 2.466633 3.678428 3.440001 11 C 3.673958 2.466894 2.874718 4.223363 2.130806 12 H 4.656498 3.495446 2.187518 2.641672 5.012158 13 H 5.301739 3.957222 3.468041 4.576109 4.305491 14 H 4.571633 3.468110 3.961667 5.309546 2.494632 15 S 3.452127 3.374691 2.992556 2.669805 5.042011 16 O 2.602944 2.993136 3.248727 3.156353 4.366649 17 H 1.081397 2.138773 3.484437 4.020983 2.430654 18 H 2.709020 2.780661 2.148214 1.080928 4.931216 19 O 4.442915 3.989129 3.382961 3.305762 5.447391 6 7 8 9 10 6 H 0.000000 7 C 3.454342 0.000000 8 C 4.224476 2.831866 0.000000 9 H 3.728890 4.662102 2.698588 0.000000 10 C 4.921892 2.435442 1.347735 4.041586 0.000000 11 C 4.604848 1.347331 2.439658 4.877325 1.456933 12 H 4.929986 3.921837 1.090060 2.434808 2.130390 13 H 6.006096 3.392298 2.133780 4.761090 1.089614 14 H 5.563754 2.134426 3.395091 5.935539 2.183806 15 S 3.223994 4.419633 3.862327 3.100216 4.739591 16 O 2.397225 4.017903 4.383306 3.922363 5.064769 17 H 1.800455 2.697694 4.660045 5.101178 4.871801 18 H 2.095689 4.227360 3.454061 1.801787 4.603379 19 O 4.436779 4.719272 3.711106 3.451190 4.459330 11 12 13 14 15 11 C 0.000000 12 H 3.442377 0.000000 13 H 2.183432 2.491633 0.000000 14 H 1.088398 4.305957 2.458780 0.000000 15 S 4.983085 4.158365 5.591757 5.933311 0.000000 16 O 4.906019 4.953919 6.037839 5.807556 1.416206 17 H 4.040323 5.610810 5.931502 4.760257 4.215841 18 H 4.926488 3.718715 5.562182 6.009618 2.748463 19 O 4.923431 3.829735 5.100165 5.770200 1.411782 16 17 18 19 16 O 0.000000 17 H 3.117072 0.000000 18 H 2.921799 3.733878 0.000000 19 O 2.619090 5.199062 3.757464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436825 0.7540139 0.6509273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4382532724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106974304402E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953126 0.000441666 0.000583923 2 6 -0.000659336 0.000255432 0.000370970 3 6 -0.000422271 0.000274844 0.000301468 4 6 -0.000669501 0.000515142 0.000699386 5 1 -0.000083356 0.000002905 0.000051754 6 1 -0.000069985 0.000041643 0.000028848 7 6 -0.000671809 0.000074314 0.000347906 8 6 -0.000012856 0.000072891 -0.000040854 9 1 -0.000054993 0.000053203 0.000077826 10 6 0.000119566 -0.000139029 -0.000278291 11 6 -0.000220382 -0.000112895 -0.000029956 12 1 0.000017387 0.000009487 -0.000012680 13 1 0.000045847 -0.000018480 -0.000049403 14 1 -0.000011413 -0.000022122 -0.000010831 15 16 0.001522131 -0.000780219 -0.001362022 16 8 0.002012593 -0.000361177 -0.000409616 17 1 -0.000113997 0.000031076 0.000091281 18 1 -0.000060686 0.000052419 0.000046054 19 8 0.000286187 -0.000391101 -0.000405763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012593 RMS 0.000495292 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71998 # 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 -0.116802 2.129976 0.694621 2 6 0 -0.884525 1.057300 0.428548 3 6 0 -0.579231 -0.297131 0.954744 4 6 0 0.484576 -0.550151 1.744453 5 1 0 -2.261038 2.192291 -0.834666 6 1 0 0.766872 2.104099 1.318525 7 6 0 -2.058101 1.192981 -0.447982 8 6 0 -1.478030 -1.391426 0.554335 9 1 0 0.717499 -1.537228 2.117141 10 6 0 -2.544462 -1.184770 -0.243250 11 6 0 -2.841642 0.143410 -0.763516 12 1 0 -1.239092 -2.382765 0.939576 13 1 0 -3.213290 -1.995571 -0.530454 14 1 0 -3.709147 0.245098 -1.412938 15 16 0 2.116322 -0.306104 -0.380116 16 8 0 1.985873 1.096850 -0.513917 17 1 0 -0.306457 3.111104 0.281483 18 1 0 1.128634 0.216678 2.151134 19 8 0 1.811267 -1.433488 -1.172348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345669 0.000000 3 C 2.484421 1.484779 0.000000 4 C 2.940558 2.487960 1.348831 0.000000 5 H 2.634455 2.186024 3.496810 4.659533 0.000000 6 H 1.082038 2.148245 2.776730 2.702989 3.716484 7 C 2.439701 1.471052 2.524902 3.782921 1.090563 8 C 3.777948 2.522762 1.471615 2.444576 3.922429 9 H 4.020945 3.485599 2.137876 1.080495 5.611965 10 C 4.214341 2.869422 2.466825 3.678149 3.440151 11 C 3.673875 2.467087 2.874891 4.223110 2.130745 12 H 4.656647 3.495842 2.187582 2.641464 5.012329 13 H 5.301809 3.957632 3.468253 4.575877 4.305521 14 H 4.571598 3.468318 3.961856 5.309317 2.494590 15 S 3.475110 3.393802 3.007979 2.689972 5.060620 16 O 2.636125 3.021421 3.268012 3.172813 4.397627 17 H 1.081326 2.138668 3.484788 4.021294 2.431130 18 H 2.707997 2.779704 2.147592 1.080846 4.930307 19 O 4.461087 4.004271 3.395631 3.323871 5.462963 6 7 8 9 10 6 H 0.000000 7 C 3.454150 0.000000 8 C 4.224011 2.832010 0.000000 9 H 3.728201 4.662387 2.698883 0.000000 10 C 4.921456 2.435603 1.347637 4.041789 0.000000 11 C 4.604408 1.347256 2.439649 4.877521 1.457070 12 H 4.929446 3.921996 1.090071 2.435126 2.130319 13 H 6.005639 3.392363 2.133748 4.761400 1.089594 14 H 5.563409 2.134379 3.395033 5.935767 2.183845 15 S 3.242757 4.435952 3.869172 3.115873 4.744860 16 O 2.420404 4.045653 4.396738 3.933141 5.079663 17 H 1.800431 2.698068 4.660451 5.101482 4.872221 18 H 2.094389 4.226565 3.454051 1.801770 4.603126 19 O 4.450812 4.732342 3.715196 3.468116 4.460657 11 12 13 14 15 11 C 0.000000 12 H 3.442418 0.000000 13 H 2.183502 2.491659 0.000000 14 H 1.088418 4.305944 2.458709 0.000000 15 S 4.993042 4.160879 5.593001 5.941939 0.000000 16 O 4.927093 4.961931 6.049350 5.828119 1.415344 17 H 4.040593 5.611193 5.931867 4.760604 4.240859 18 H 4.925814 3.719019 5.562128 6.008955 2.766958 19 O 4.929839 3.829626 5.096483 5.774989 1.411271 16 17 18 19 16 O 0.000000 17 H 3.153515 0.000000 18 H 2.934630 3.732664 0.000000 19 O 2.620426 5.220316 3.772873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376843 0.7496164 0.6476894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0484201003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109343399650E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862865 0.000400637 0.000492614 2 6 -0.000613852 0.000236334 0.000331628 3 6 -0.000384295 0.000257333 0.000260702 4 6 -0.000586671 0.000477864 0.000592739 5 1 -0.000079663 0.000001241 0.000050129 6 1 -0.000064752 0.000039428 0.000025788 7 6 -0.000641661 0.000067579 0.000331798 8 6 0.000001559 0.000070520 -0.000051856 9 1 -0.000045950 0.000048499 0.000064572 10 6 0.000109849 -0.000124590 -0.000252113 11 6 -0.000223568 -0.000100829 -0.000003768 12 1 0.000018449 0.000009651 -0.000014064 13 1 0.000043364 -0.000015691 -0.000044532 14 1 -0.000013659 -0.000020099 -0.000006163 15 16 0.001397440 -0.000740644 -0.001159532 16 8 0.001844177 -0.000353283 -0.000341383 17 1 -0.000101623 0.000027680 0.000075844 18 1 -0.000055779 0.000049314 0.000042125 19 8 0.000259501 -0.000330942 -0.000394526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844177 RMS 0.000448304 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98570 # 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 -0.128926 2.135362 0.701287 2 6 0 -0.892897 1.060868 0.433109 3 6 0 -0.584266 -0.293533 0.958381 4 6 0 0.476468 -0.543460 1.752488 5 1 0 -2.274443 2.193823 -0.826555 6 1 0 0.757158 2.109787 1.321728 7 6 0 -2.067069 1.194117 -0.443290 8 6 0 -1.477984 -1.390544 0.553452 9 1 0 0.710583 -1.529437 2.127108 10 6 0 -2.542924 -1.186593 -0.246672 11 6 0 -2.845086 0.141937 -0.763499 12 1 0 -1.235905 -2.381757 0.937083 13 1 0 -3.207187 -1.999576 -0.538199 14 1 0 -3.712117 0.241666 -1.413890 15 16 0 2.123612 -0.310144 -0.385917 16 8 0 2.005064 1.093320 -0.517289 17 1 0 -0.323309 3.117420 0.292753 18 1 0 1.120109 0.224917 2.156714 19 8 0 1.813959 -1.436817 -1.176562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345403 0.000000 3 C 2.484545 1.485115 0.000000 4 C 2.940682 2.487929 1.348416 0.000000 5 H 2.634571 2.186095 3.497089 4.659581 0.000000 6 H 1.082010 2.147687 2.776218 2.702603 3.716556 7 C 2.439754 1.471228 2.525171 3.782882 1.090555 8 C 3.778071 2.523138 1.471778 2.444405 3.922557 9 H 4.021006 3.485751 2.137759 1.080416 5.612234 10 C 4.214427 2.869803 2.466991 3.677905 3.440285 11 C 3.673809 2.467255 2.875032 4.222876 2.130692 12 H 4.656754 3.496185 2.187639 2.641295 5.012476 13 H 5.301861 3.957992 3.468436 4.575679 4.305550 14 H 4.571577 3.468500 3.962014 5.309106 2.494552 15 S 3.498062 3.413181 3.023246 2.709298 5.080049 16 O 2.669212 3.049998 3.287186 3.188658 4.429552 17 H 1.081260 2.138583 3.485077 4.021507 2.431626 18 H 2.707057 2.778817 2.147019 1.080776 4.929450 19 O 4.479015 4.019520 3.408308 3.341602 5.478967 6 7 8 9 10 6 H 0.000000 7 C 3.453984 0.000000 8 C 4.223555 2.832134 0.000000 9 H 3.727567 4.662622 2.699168 0.000000 10 C 4.921030 2.435749 1.347550 4.041989 0.000000 11 C 4.603995 1.347192 2.439636 4.877692 1.457190 12 H 4.928916 3.922134 1.090082 2.435451 2.130257 13 H 6.005184 3.392426 2.133722 4.761703 1.089576 14 H 5.563084 2.134340 3.394980 5.935970 2.183880 15 S 3.261796 4.452853 3.875716 3.130275 4.750169 16 O 2.443861 4.074053 4.409953 3.943015 5.094647 17 H 1.800424 2.698436 4.660791 5.101673 4.872596 18 H 2.093244 4.225811 3.454019 1.801762 4.602873 19 O 4.465051 4.745722 3.719137 3.484287 4.462032 11 12 13 14 15 11 C 0.000000 12 H 3.442452 0.000000 13 H 2.183565 2.491681 0.000000 14 H 1.088438 4.305932 2.458649 0.000000 15 S 5.003489 4.162723 5.594175 5.951214 0.000000 16 O 4.948707 4.969430 6.060858 5.849390 1.414575 17 H 4.040857 5.611501 5.932191 4.760946 4.265702 18 H 4.925171 3.719281 5.562052 6.008319 2.785369 19 O 4.936576 3.829109 5.092751 5.780237 1.410814 16 17 18 19 16 O 0.000000 17 H 3.189745 0.000000 18 H 2.947467 3.731539 0.000000 19 O 2.621594 5.240981 3.788604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320744 0.7452226 0.6443913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6637679626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111490305264E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782604 0.000364511 0.000414236 2 6 -0.000568758 0.000218216 0.000293461 3 6 -0.000346741 0.000239563 0.000221378 4 6 -0.000513892 0.000442101 0.000500406 5 1 -0.000075594 -0.000000405 0.000048029 6 1 -0.000059850 0.000037247 0.000022576 7 6 -0.000609672 0.000060945 0.000313687 8 6 0.000015381 0.000067438 -0.000062907 9 1 -0.000038276 0.000044243 0.000053317 10 6 0.000098316 -0.000110468 -0.000225767 11 6 -0.000226364 -0.000090005 0.000020375 12 1 0.000019420 0.000009841 -0.000015566 13 1 0.000040443 -0.000013057 -0.000039665 14 1 -0.000015723 -0.000018277 -0.000001868 15 16 0.001280981 -0.000699716 -0.000982955 16 8 0.001689786 -0.000344313 -0.000280302 17 1 -0.000091084 0.000024660 0.000063235 18 1 -0.000051231 0.000046088 0.000038226 19 8 0.000235461 -0.000278612 -0.000379894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689786 RMS 0.000406008 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887889 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25143 # 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 -0.141049 2.140787 0.707465 2 6 0 -0.901441 1.064481 0.437539 3 6 0 -0.589261 -0.289831 0.961762 4 6 0 0.468656 -0.536642 1.759970 5 1 0 -2.288464 2.195352 -0.818090 6 1 0 0.747227 2.115756 1.324745 7 6 0 -2.076427 1.195267 -0.438404 8 6 0 -1.477721 -1.389619 0.552309 9 1 0 0.704228 -1.521587 2.136182 10 6 0 -2.541418 -1.188389 -0.250026 11 6 0 -2.848927 0.140477 -0.763120 12 1 0 -1.232217 -2.380722 0.934073 13 1 0 -3.201038 -2.003587 -0.545821 14 1 0 -3.715723 0.238247 -1.414150 15 16 0 2.130977 -0.314370 -0.391327 16 8 0 2.024452 1.089587 -0.520318 17 1 0 -0.340016 3.123600 0.303133 18 1 0 1.111453 0.233357 2.162293 19 8 0 1.816653 -1.439910 -1.181017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345173 0.000000 3 C 2.484645 1.485405 0.000000 4 C 2.940771 2.487888 1.348051 0.000000 5 H 2.634708 2.186162 3.497327 4.659602 0.000000 6 H 1.081987 2.147189 2.775753 2.702266 3.716652 7 C 2.439818 1.471385 2.525399 3.782830 1.090546 8 C 3.778164 2.523465 1.471919 2.444258 3.922666 9 H 4.021032 3.485873 2.137662 1.080345 5.612446 10 C 4.214495 2.870138 2.467135 3.677690 3.440404 11 C 3.673753 2.467401 2.875147 4.222657 2.130645 12 H 4.656827 3.496482 2.187690 2.641156 5.012602 13 H 5.301895 3.958306 3.468594 4.575506 4.305578 14 H 4.571565 3.468660 3.962145 5.308910 2.494517 15 S 3.520971 3.432755 3.038280 2.727782 5.100224 16 O 2.702196 3.078794 3.306184 3.203878 4.462357 17 H 1.081201 2.138512 3.485316 4.021654 2.432126 18 H 2.706210 2.778001 2.146492 1.080717 4.928645 19 O 4.496704 4.034816 3.420908 3.358928 5.495347 6 7 8 9 10 6 H 0.000000 7 C 3.453841 0.000000 8 C 4.223116 2.832242 0.000000 9 H 3.727002 4.662813 2.699438 0.000000 10 C 4.920617 2.435881 1.347474 4.042181 0.000000 11 C 4.603611 1.347137 2.439621 4.877839 1.457296 12 H 4.928402 3.922255 1.090093 2.435775 2.130201 13 H 6.004732 3.392485 2.133698 4.761992 1.089560 14 H 5.562780 2.134306 3.394932 5.936147 2.183911 15 S 3.281033 4.470287 3.881920 3.143451 4.755538 16 O 2.467506 4.103058 4.422918 3.951988 5.109736 17 H 1.800427 2.698791 4.661074 5.101791 4.872926 18 H 2.092266 4.225101 3.453971 1.801760 4.602620 19 O 4.479429 4.759381 3.722882 3.499710 4.463496 11 12 13 14 15 11 C 0.000000 12 H 3.442479 0.000000 13 H 2.183623 2.491701 0.000000 14 H 1.088456 4.305921 2.458600 0.000000 15 S 5.014435 4.163841 5.595328 5.961162 0.000000 16 O 4.970874 4.976364 6.072406 5.871399 1.413889 17 H 4.041108 5.611744 5.932472 4.761274 4.290422 18 H 4.924558 3.719506 5.561958 6.007712 2.803641 19 O 4.943673 3.828100 5.089050 5.785996 1.410408 16 17 18 19 16 O 0.000000 17 H 3.225832 0.000000 18 H 2.960253 3.730515 0.000000 19 O 2.622605 5.261136 3.804583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268652 0.7408398 0.6410369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2848293916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113437661810E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710731 0.000332201 0.000347026 2 6 -0.000525056 0.000201117 0.000257419 3 6 -0.000310762 0.000222023 0.000184609 4 6 -0.000450159 0.000408286 0.000420734 5 1 -0.000071320 -0.000001962 0.000045678 6 1 -0.000055244 0.000035068 0.000019342 7 6 -0.000576867 0.000054653 0.000294802 8 6 0.000027902 0.000063995 -0.000073175 9 1 -0.000031790 0.000040437 0.000043801 10 6 0.000085894 -0.000097000 -0.000200346 11 6 -0.000228371 -0.000080529 0.000041902 12 1 0.000020202 0.000010112 -0.000017049 13 1 0.000037272 -0.000010638 -0.000035004 14 1 -0.000017520 -0.000016668 0.000001995 15 16 0.001173035 -0.000657937 -0.000830876 16 8 0.001548483 -0.000334384 -0.000225701 17 1 -0.000081986 0.000021931 0.000052921 18 1 -0.000047058 0.000042825 0.000034419 19 8 0.000214076 -0.000233530 -0.000362498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548483 RMS 0.000368071 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208580 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51715 # 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 -0.153169 2.146249 0.713158 2 6 0 -0.910122 1.068131 0.441802 3 6 0 -0.594181 -0.286040 0.964847 4 6 0 0.461139 -0.529715 1.766903 5 1 0 -2.303050 2.196857 -0.809323 6 1 0 0.737130 2.121981 1.327515 7 6 0 -2.086150 1.196423 -0.433347 8 6 0 -1.477229 -1.388657 0.550878 9 1 0 0.698415 -1.513688 2.144394 10 6 0 -2.539975 -1.190148 -0.253281 11 6 0 -2.853182 0.139037 -0.762353 12 1 0 -1.228006 -2.379667 0.930497 13 1 0 -3.194908 -2.007576 -0.553251 14 1 0 -3.720004 0.234849 -1.413671 15 16 0 2.138403 -0.318765 -0.396353 16 8 0 2.044018 1.085660 -0.522978 17 1 0 -0.356621 3.129671 0.312701 18 1 0 1.102698 0.241977 2.167825 19 8 0 1.819353 -1.442774 -1.185683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.484728 1.485656 0.000000 4 C 2.940839 2.487842 1.347728 0.000000 5 H 2.634862 2.186227 3.497527 4.659600 0.000000 6 H 1.081968 2.146747 2.775335 2.701985 3.716770 7 C 2.439889 1.471526 2.525593 3.782768 1.090537 8 C 3.778231 2.523750 1.472042 2.444129 3.922759 9 H 4.021041 3.485971 2.137581 1.080279 5.612609 10 C 4.214546 2.870433 2.467258 3.677499 3.440512 11 C 3.673705 2.467527 2.875239 4.222451 2.130605 12 H 4.656870 3.496739 2.187736 2.641044 5.012710 13 H 5.301908 3.958579 3.468730 4.575354 4.305606 14 H 4.571560 3.468800 3.962252 5.308725 2.494488 15 S 3.543814 3.452461 3.053023 2.745431 5.121074 16 O 2.735053 3.107740 3.324947 3.218461 4.495971 17 H 1.081146 2.138452 3.485515 4.021758 2.432626 18 H 2.705459 2.777252 2.146009 1.080669 4.927889 19 O 4.514148 4.050109 3.433360 3.375823 5.512057 6 7 8 9 10 6 H 0.000000 7 C 3.453723 0.000000 8 C 4.222692 2.832335 0.000000 9 H 3.726510 4.662966 2.699695 0.000000 10 C 4.920217 2.436002 1.347408 4.042362 0.000000 11 C 4.603255 1.347089 2.439605 4.877963 1.457390 12 H 4.927902 3.922360 1.090103 2.436097 2.130152 13 H 6.004285 3.392541 2.133678 4.762266 1.089544 14 H 5.562500 2.134277 3.394888 5.936297 2.183939 15 S 3.300383 4.488208 3.887764 3.155440 4.760987 16 O 2.491233 4.132625 4.435604 3.960066 5.124942 17 H 1.800438 2.699130 4.661306 5.101860 4.873213 18 H 2.091453 4.224431 3.453912 1.801764 4.602369 19 O 4.493868 4.773293 3.726396 3.514391 4.465080 11 12 13 14 15 11 C 0.000000 12 H 3.442500 0.000000 13 H 2.183677 2.491718 0.000000 14 H 1.088473 4.305910 2.458560 0.000000 15 S 5.025879 4.164200 5.596508 5.971796 0.000000 16 O 4.993592 4.982692 6.084025 5.894162 1.413277 17 H 4.041343 5.611933 5.932710 4.761585 4.315045 18 H 4.923975 3.719702 5.561849 6.007130 2.821724 19 O 4.951153 3.826537 5.085448 5.792311 1.410046 16 17 18 19 16 O 0.000000 17 H 3.261810 0.000000 18 H 2.972929 3.729594 0.000000 19 O 2.623477 5.280840 3.820733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220667 0.7364741 0.6376305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9121054638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115206076851E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645810 0.000302915 0.000289208 2 6 -0.000483413 0.000185044 0.000224123 3 6 -0.000277134 0.000205044 0.000151127 4 6 -0.000394433 0.000376518 0.000352143 5 1 -0.000066983 -0.000003395 0.000043262 6 1 -0.000050884 0.000032874 0.000016123 7 6 -0.000544077 0.000048841 0.000276101 8 6 0.000038587 0.000060454 -0.000082078 9 1 -0.000026327 0.000037042 0.000035770 10 6 0.000073367 -0.000084405 -0.000176597 11 6 -0.000229243 -0.000072382 0.000060500 12 1 0.000020714 0.000010496 -0.000018401 13 1 0.000034023 -0.000008454 -0.000030690 14 1 -0.000018970 -0.000015273 0.000005385 15 16 0.001073622 -0.000615805 -0.000701031 16 8 0.001419000 -0.000323656 -0.000177047 17 1 -0.000074009 0.000019437 0.000044423 18 1 -0.000043243 0.000039572 0.000030749 19 8 0.000195212 -0.000194868 -0.000343070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419000 RMS 0.000334077 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621921 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78287 # 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 -0.165273 2.151743 0.718367 2 6 0 -0.918908 1.071806 0.445873 3 6 0 -0.599000 -0.282178 0.967608 4 6 0 0.453914 -0.522696 1.773290 5 1 0 -2.318160 2.198327 -0.800285 6 1 0 0.726925 2.128426 1.329972 7 6 0 -2.096218 1.197579 -0.428134 8 6 0 -1.476506 -1.387661 0.549146 9 1 0 0.693122 -1.505752 2.151777 10 6 0 -2.538621 -1.191863 -0.256413 11 6 0 -2.857863 0.137619 -0.761182 12 1 0 -1.223266 -2.378595 0.926326 13 1 0 -3.188850 -2.011524 -0.560442 14 1 0 -3.724979 0.231478 -1.412420 15 16 0 2.145880 -0.323310 -0.401009 16 8 0 2.063737 1.081548 -0.525242 17 1 0 -0.373147 3.135646 0.321516 18 1 0 1.093873 0.250755 2.173271 19 8 0 1.822062 -1.445417 -1.190529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344798 0.000000 3 C 2.484796 1.485874 0.000000 4 C 2.940898 2.487793 1.347442 0.000000 5 H 2.635032 2.186290 3.497694 4.659576 0.000000 6 H 1.081953 2.146356 2.774958 2.701761 3.716910 7 C 2.439967 1.471654 2.525755 3.782695 1.090528 8 C 3.778273 2.523997 1.472149 2.444016 3.922837 9 H 4.021041 3.486051 2.137514 1.080218 5.612725 10 C 4.214579 2.870692 2.467364 3.677328 3.440609 11 C 3.673663 2.467637 2.875310 4.222254 2.130569 12 H 4.656883 3.496961 2.187779 2.640954 5.012802 13 H 5.301902 3.958817 3.468847 4.575220 4.305632 14 H 4.571561 3.468924 3.962338 5.308547 2.494462 15 S 3.566555 3.472244 3.067437 2.762260 5.142540 16 O 2.767736 3.136771 3.343428 3.232395 4.530327 17 H 1.081095 2.138400 3.485680 4.021833 2.433121 18 H 2.704801 2.776566 2.145567 1.080629 4.927173 19 O 4.531330 4.065359 3.445609 3.392266 5.529069 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.222282 2.832417 0.000000 9 H 3.726091 4.663084 2.699937 0.000000 10 C 4.919830 2.436112 1.347348 4.042532 0.000000 11 C 4.602927 1.347049 2.439587 4.878062 1.457474 12 H 4.927414 3.922451 1.090112 2.436417 2.130108 13 H 6.003844 3.392594 2.133661 4.762525 1.089530 14 H 5.562245 2.134252 3.394846 5.936420 2.183964 15 S 3.319750 4.506576 3.893240 3.166289 4.766533 16 O 2.514923 4.162705 4.447991 3.967257 5.140269 17 H 1.800454 2.699454 4.661494 5.101898 4.873460 18 H 2.090802 4.223797 3.453844 1.801771 4.602121 19 O 4.508282 4.787441 3.729659 3.528336 4.466813 11 12 13 14 15 11 C 0.000000 12 H 3.442517 0.000000 13 H 2.183727 2.491734 0.000000 14 H 1.088490 4.305900 2.458528 0.000000 15 S 5.037819 4.163791 5.597752 5.983120 0.000000 16 O 5.016853 4.988388 6.095736 5.917680 1.412730 17 H 4.041561 5.612072 5.932908 4.761880 4.339575 18 H 4.923417 3.719877 5.561727 6.006570 2.839575 19 O 4.959037 3.824385 5.082000 5.799214 1.409725 16 17 18 19 16 O 0.000000 17 H 3.297684 0.000000 18 H 2.985435 3.728772 0.000000 19 O 2.624227 5.300129 3.836979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176863 0.7321307 0.6341770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5460501262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116813934276E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586614 0.000276079 0.000239112 2 6 -0.000444208 0.000169952 0.000193888 3 6 -0.000246323 0.000188810 0.000121302 4 6 -0.000345723 0.000346736 0.000293195 5 1 -0.000062684 -0.000004703 0.000040920 6 1 -0.000046731 0.000030667 0.000012935 7 6 -0.000511922 0.000043565 0.000258250 8 6 0.000047126 0.000056988 -0.000089287 9 1 -0.000021733 0.000034006 0.000028998 10 6 0.000061317 -0.000072779 -0.000154958 11 6 -0.000228741 -0.000065451 0.000076076 12 1 0.000020911 0.000011002 -0.000019553 13 1 0.000030828 -0.000006501 -0.000026797 14 1 -0.000020029 -0.000014075 0.000008300 15 16 0.000982558 -0.000573797 -0.000590788 16 8 0.001299978 -0.000312288 -0.000133865 17 1 -0.000066906 0.000017139 0.000037356 18 1 -0.000039754 0.000036367 0.000027259 19 8 0.000178651 -0.000161716 -0.000322342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299978 RMS 0.000303581 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141475 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04859 # 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 -0.177338 2.157254 0.723080 2 6 0 -0.927775 1.075497 0.449732 3 6 0 -0.603702 -0.278257 0.970029 4 6 0 0.446973 -0.515603 1.779140 5 1 0 -2.333761 2.199753 -0.790988 6 1 0 0.716681 2.135051 1.332039 7 6 0 -2.106613 1.198729 -0.422771 8 6 0 -1.475559 -1.386634 0.547104 9 1 0 0.688325 -1.497790 2.158362 10 6 0 -2.537374 -1.193528 -0.259410 11 6 0 -2.862973 0.136226 -0.759598 12 1 0 -1.218006 -2.377503 0.921551 13 1 0 -3.182906 -2.015415 -0.567368 14 1 0 -3.730658 0.228138 -1.410382 15 16 0 2.153401 -0.327986 -0.405310 16 8 0 2.083581 1.077262 -0.527084 17 1 0 -0.389596 3.141531 0.329616 18 1 0 1.085008 0.259665 2.178590 19 8 0 1.824787 -1.447847 -1.195526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344646 0.000000 3 C 2.484852 1.486064 0.000000 4 C 2.940952 2.487742 1.347187 0.000000 5 H 2.635217 2.186351 3.497831 4.659528 0.000000 6 H 1.081940 2.146009 2.774621 2.701594 3.717072 7 C 2.440051 1.471770 2.525891 3.782612 1.090518 8 C 3.778292 2.524210 1.472243 2.443918 3.922904 9 H 4.021039 3.486116 2.137459 1.080162 5.612798 10 C 4.214594 2.870918 2.467454 3.677173 3.440697 11 C 3.673626 2.467732 2.875363 4.222063 2.130538 12 H 4.656867 3.497150 2.187819 2.640887 5.012881 13 H 5.301874 3.959021 3.468948 4.575102 4.305659 14 H 4.571568 3.469034 3.962404 5.308371 2.494441 15 S 3.589154 3.492063 3.081500 2.778293 5.164574 16 O 2.800187 3.165824 3.361588 3.245670 4.565363 17 H 1.081049 2.138354 3.485817 4.021890 2.433614 18 H 2.704232 2.775938 2.145162 1.080597 4.926491 19 O 4.548221 4.080532 3.457619 3.408238 5.546364 6 7 8 9 10 6 H 0.000000 7 C 3.453556 0.000000 8 C 4.221884 2.832488 0.000000 9 H 3.725741 4.663169 2.700167 0.000000 10 C 4.919454 2.436214 1.347296 4.042689 0.000000 11 C 4.602626 1.347013 2.439568 4.878137 1.457550 12 H 4.926932 3.922532 1.090122 2.436739 2.130070 13 H 6.003407 3.392644 2.133647 4.762769 1.089517 14 H 5.562016 2.134232 3.394807 5.936512 2.183987 15 S 3.339026 4.525360 3.898355 3.176052 4.772192 16 O 2.538439 4.193252 4.460060 3.973570 5.155712 17 H 1.800473 2.699762 4.661640 5.101914 4.873668 18 H 2.090307 4.223194 3.453773 1.801781 4.601877 19 O 4.522570 4.801814 3.732665 3.541554 4.468718 11 12 13 14 15 11 C 0.000000 12 H 3.442530 0.000000 13 H 2.183774 2.491750 0.000000 14 H 1.088506 4.305891 2.458503 0.000000 15 S 5.050250 4.162627 5.599093 5.995131 0.000000 16 O 5.040636 4.993438 6.107549 5.941936 1.412242 17 H 4.041762 5.612164 5.933064 4.762158 4.364000 18 H 4.922880 3.720037 5.561597 6.006027 2.857155 19 O 4.967335 3.821631 5.078750 5.806726 1.409439 16 17 18 19 16 O 0.000000 17 H 3.333428 0.000000 18 H 2.997713 3.728044 0.000000 19 O 2.624875 5.319017 3.853249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137292 0.7278133 0.6306816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1870612342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118277403863E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000532141 0.000251285 0.000195312 2 6 -0.000407600 0.000155783 0.000166758 3 6 -0.000218513 0.000173415 0.000095202 4 6 -0.000303157 0.000318810 0.000242654 5 1 -0.000058490 -0.000005901 0.000038741 6 1 -0.000042761 0.000028450 0.000009781 7 6 -0.000480811 0.000038820 0.000241654 8 6 0.000053428 0.000053689 -0.000094722 9 1 -0.000017881 0.000031278 0.000023290 10 6 0.000050112 -0.000062150 -0.000135589 11 6 -0.000226772 -0.000059574 0.000088736 12 1 0.000020780 0.000011621 -0.000020476 13 1 0.000027778 -0.000004757 -0.000023347 14 1 -0.000020689 -0.000013055 0.000010770 15 16 0.000899468 -0.000532358 -0.000497455 16 8 0.001190132 -0.000300388 -0.000095699 17 1 -0.000060483 0.000015011 0.000031401 18 1 -0.000036562 0.000033229 0.000023959 19 8 0.000164162 -0.000133207 -0.000300972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190132 RMS 0.000276153 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007784456 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31431 # 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 -0.189333 2.162767 0.727279 2 6 0 -0.936701 1.079196 0.453368 3 6 0 -0.608279 -0.274291 0.972103 4 6 0 0.440310 -0.508455 1.784462 5 1 0 -2.349832 2.201134 -0.781425 6 1 0 0.706477 2.141811 1.333628 7 6 0 -2.117325 1.199870 -0.417254 8 6 0 -1.474398 -1.385576 0.544754 9 1 0 0.683997 -1.489816 2.164182 10 6 0 -2.536250 -1.195140 -0.262269 11 6 0 -2.868513 0.134860 -0.757598 12 1 0 -1.212249 -2.376389 0.916174 13 1 0 -3.177105 -2.019237 -0.574021 14 1 0 -3.737042 0.224831 -1.407552 15 16 0 2.160962 -0.332772 -0.409273 16 8 0 2.103517 1.072816 -0.528481 17 1 0 -0.405953 3.147323 0.337022 18 1 0 1.076128 0.268680 2.183748 19 8 0 1.827536 -1.450069 -1.200646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344513 0.000000 3 C 2.484896 1.486229 0.000000 4 C 2.941006 2.487691 1.346959 0.000000 5 H 2.635416 2.186411 3.497941 4.659457 0.000000 6 H 1.081930 2.145703 2.774317 2.701483 3.717256 7 C 2.440140 1.471876 2.526002 3.782516 1.090508 8 C 3.778286 2.524395 1.472325 2.443833 3.922960 9 H 4.021039 3.486169 2.137412 1.080111 5.612827 10 C 4.214590 2.871114 2.467531 3.677030 3.440777 11 C 3.673592 2.467814 2.875400 4.221875 2.130513 12 H 4.656820 3.497311 2.187858 2.640842 5.012948 13 H 5.301823 3.959195 3.469034 4.574996 4.305685 14 H 4.571580 3.469131 3.962453 5.308194 2.494426 15 S 3.611559 3.511884 3.095209 2.793561 5.187142 16 O 2.832329 3.194839 3.379392 3.258279 4.601022 17 H 1.081007 2.138312 3.485930 4.021935 2.434104 18 H 2.703749 2.775363 2.144792 1.080571 4.925833 19 O 4.564783 4.095602 3.469364 3.423726 5.563940 6 7 8 9 10 6 H 0.000000 7 C 3.453506 0.000000 8 C 4.221492 2.832551 0.000000 9 H 3.725458 4.663221 2.700386 0.000000 10 C 4.919086 2.436307 1.347250 4.042832 0.000000 11 C 4.602350 1.346983 2.439550 4.878186 1.457618 12 H 4.926450 3.922604 1.090131 2.437065 2.130036 13 H 6.002970 3.392692 2.133634 4.762998 1.089505 14 H 5.561811 2.134215 3.394770 5.936572 2.184008 15 S 3.358094 4.544535 3.903128 3.184784 4.777980 16 O 2.561624 4.224219 4.471801 3.979014 5.171261 17 H 1.800493 2.700056 4.661748 5.101918 4.873839 18 H 2.089968 4.222615 3.453701 1.801793 4.601635 19 O 4.536620 4.816411 3.735418 3.554058 4.470813 11 12 13 14 15 11 C 0.000000 12 H 3.442541 0.000000 13 H 2.183819 2.491765 0.000000 14 H 1.088521 4.305882 2.458484 0.000000 15 S 5.063164 4.160737 5.600559 6.007823 0.000000 16 O 5.064913 4.997834 6.119464 5.966907 1.411804 17 H 4.041946 5.612212 5.933180 4.762421 4.388288 18 H 4.922359 3.720189 5.561461 6.005495 2.874434 19 O 4.976060 3.818283 5.075730 5.814862 1.409183 16 17 18 19 16 O 0.000000 17 H 3.368993 0.000000 18 H 3.009709 3.727405 0.000000 19 O 2.625438 5.337501 3.869475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101991 0.7235247 0.6271492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8354798468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119610594487E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000481622 0.000228226 0.000156634 2 6 -0.000373572 0.000142456 0.000142580 3 6 -0.000193669 0.000158870 0.000072676 4 6 -0.000265975 0.000292599 0.000199421 5 1 -0.000054438 -0.000007017 0.000036772 6 1 -0.000038954 0.000026241 0.000006651 7 6 -0.000450978 0.000034575 0.000226494 8 6 0.000057570 0.000050585 -0.000098480 9 1 -0.000014668 0.000028812 0.000018489 10 6 0.000039936 -0.000052472 -0.000118468 11 6 -0.000223409 -0.000054578 0.000098769 12 1 0.000020339 0.000012331 -0.000021161 13 1 0.000024926 -0.000003194 -0.000020326 14 1 -0.000020962 -0.000012188 0.000012841 15 16 0.000823865 -0.000491880 -0.000418489 16 8 0.001088335 -0.000288047 -0.000062090 17 1 -0.000054604 0.000013038 0.000026316 18 1 -0.000033639 0.000030183 0.000020884 19 8 0.000151517 -0.000108540 -0.000279514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088335 RMS 0.000251400 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008567216 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.58004 # 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 -0.201218 2.168262 0.730935 2 6 0 -0.945669 1.082893 0.456773 3 6 0 -0.612729 -0.270292 0.973828 4 6 0 0.433912 -0.501270 1.789267 5 1 0 -2.366361 2.202468 -0.771574 6 1 0 0.696400 2.148659 1.334635 7 6 0 -2.128347 1.201001 -0.411573 8 6 0 -1.473042 -1.384486 0.542101 9 1 0 0.680110 -1.481841 2.169270 10 6 0 -2.535262 -1.196695 -0.264989 11 6 0 -2.874481 0.133522 -0.755178 12 1 0 -1.206026 -2.375246 0.910204 13 1 0 -3.171470 -2.022980 -0.580405 14 1 0 -3.744126 0.221559 -1.403927 15 16 0 2.168566 -0.337650 -0.412917 16 8 0 2.123509 1.068223 -0.529409 17 1 0 -0.422188 3.153015 0.343735 18 1 0 1.067255 0.277772 2.188717 19 8 0 1.830318 -1.452087 -1.205867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.484931 1.486373 0.000000 4 C 2.941065 2.487641 1.346755 0.000000 5 H 2.635630 2.186470 3.498027 4.659360 0.000000 6 H 1.081922 2.145434 2.774044 2.701429 3.717460 7 C 2.440235 1.471972 2.526091 3.782406 1.090498 8 C 3.778256 2.524552 1.472398 2.443760 3.923009 9 H 4.021045 3.486211 2.137374 1.080063 5.612814 10 C 4.214565 2.871283 2.467594 3.676897 3.440852 11 C 3.673559 2.467883 2.875421 4.221685 2.130491 12 H 4.656742 3.497444 2.187895 2.640820 5.013005 13 H 5.301747 3.959340 3.469108 4.574901 4.305712 14 H 4.571596 3.469217 3.962484 5.308010 2.494415 15 S 3.633713 3.531680 3.108569 2.808098 5.210221 16 O 2.864072 3.223759 3.396813 3.270215 4.637250 17 H 1.080967 2.138274 3.486022 4.021974 2.434597 18 H 2.703350 2.774835 2.144452 1.080551 4.925190 19 O 4.580968 4.110547 3.480832 3.438726 5.581801 6 7 8 9 10 6 H 0.000000 7 C 3.453475 0.000000 8 C 4.221102 2.832607 0.000000 9 H 3.725241 4.663242 2.700596 0.000000 10 C 4.918722 2.436393 1.347209 4.042962 0.000000 11 C 4.602096 1.346956 2.439531 4.878208 1.457680 12 H 4.925960 3.922667 1.090139 2.437402 2.130007 13 H 6.002530 3.392737 2.133624 4.763214 1.089493 14 H 5.561628 2.134201 3.394736 5.936596 2.184028 15 S 3.376825 4.564090 3.907587 3.192549 4.783915 16 O 2.584308 4.255561 4.483201 3.983604 5.186898 17 H 1.800514 2.700338 4.661819 5.101915 4.873972 18 H 2.089787 4.222053 3.453629 1.801805 4.601397 19 O 4.550307 4.831233 3.737934 3.565869 4.473116 11 12 13 14 15 11 C 0.000000 12 H 3.442551 0.000000 13 H 2.183861 2.491782 0.000000 14 H 1.088535 4.305874 2.458471 0.000000 15 S 5.076561 4.158163 5.602175 6.021191 0.000000 16 O 5.089650 5.001577 6.131471 5.992558 1.411410 17 H 4.042114 5.612215 5.933254 4.762670 4.412400 18 H 4.921850 3.720337 5.561320 6.004968 2.891389 19 O 4.985219 3.814364 5.072968 5.823637 1.408954 16 17 18 19 16 O 0.000000 17 H 3.404308 0.000000 18 H 3.021373 3.726851 0.000000 19 O 2.625932 5.355560 3.885599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070995 0.7192663 0.6235847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4915997267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120825802159E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434461 0.000206669 0.000122123 2 6 -0.000342010 0.000129915 0.000121073 3 6 -0.000171633 0.000145159 0.000053439 4 6 -0.000233541 0.000267975 0.000162554 5 1 -0.000050534 -0.000008085 0.000035039 6 1 -0.000035325 0.000024054 0.000003554 7 6 -0.000422512 0.000030779 0.000212799 8 6 0.000059768 0.000047653 -0.000100783 9 1 -0.000011998 0.000026569 0.000014460 10 6 0.000030804 -0.000043665 -0.000103423 11 6 -0.000218821 -0.000050301 0.000106541 12 1 0.000019623 0.000013106 -0.000021636 13 1 0.000022293 -0.000001784 -0.000017705 14 1 -0.000020890 -0.000011454 0.000014575 15 16 0.000755153 -0.000452695 -0.000351623 16 8 0.000993689 -0.000275320 -0.000032578 17 1 -0.000049165 0.000011208 0.000021918 18 1 -0.000030959 0.000027248 0.000018051 19 8 0.000140521 -0.000087030 -0.000258376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993689 RMS 0.000228984 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009515826 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84576 # 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 -0.212948 2.173717 0.734008 2 6 0 -0.954659 1.086578 0.459940 3 6 0 -0.617053 -0.266270 0.975207 4 6 0 0.427764 -0.494068 1.793572 5 1 0 -2.383343 2.203758 -0.761401 6 1 0 0.686543 2.155544 1.334947 7 6 0 -2.139676 1.202122 -0.405711 8 6 0 -1.471509 -1.383366 0.539148 9 1 0 0.676629 -1.473882 2.173661 10 6 0 -2.534421 -1.198190 -0.267574 11 6 0 -2.880875 0.132213 -0.752336 12 1 0 -1.199371 -2.374072 0.903653 13 1 0 -3.166019 -2.026635 -0.586532 14 1 0 -3.751907 0.218327 -1.399504 15 16 0 2.176216 -0.342602 -0.416257 16 8 0 2.143516 1.063495 -0.529845 17 1 0 -0.438261 3.158593 0.349739 18 1 0 1.058403 0.286913 2.193474 19 8 0 1.833146 -1.453900 -1.211171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 C 2.484957 1.486498 0.000000 4 C 2.941132 2.487591 1.346571 0.000000 5 H 2.635861 2.186527 3.498089 4.659235 0.000000 6 H 1.081916 2.145197 2.773799 2.701434 3.717687 7 C 2.440334 1.472061 2.526161 3.782280 1.090488 8 C 3.778198 2.524685 1.472462 2.443699 3.923051 9 H 4.021060 3.486244 2.137342 1.080018 5.612758 10 C 4.214517 2.871426 2.467646 3.676771 3.440922 11 C 3.673525 2.467941 2.875428 4.221489 2.130474 12 H 4.656628 3.497551 2.187931 2.640822 5.013055 13 H 5.301642 3.959459 3.469170 4.574815 4.305739 14 H 4.571613 3.469292 3.962499 5.307814 2.494410 15 S 3.655554 3.551430 3.121594 2.821944 5.233798 16 O 2.895314 3.252521 3.413824 3.281474 4.673999 17 H 1.080931 2.138237 3.486096 4.022012 2.435094 18 H 2.703036 2.774351 2.144141 1.080536 4.924550 19 O 4.596719 4.125349 3.492018 3.453238 5.599959 6 7 8 9 10 6 H 0.000000 7 C 3.453464 0.000000 8 C 4.220707 2.832658 0.000000 9 H 3.725087 4.663232 2.700801 0.000000 10 C 4.918355 2.436473 1.347172 4.043078 0.000000 11 C 4.601858 1.346934 2.439514 4.878201 1.457737 12 H 4.925455 3.922724 1.090147 2.437753 2.129983 13 H 6.002078 3.392779 2.133616 4.763418 1.089482 14 H 5.561463 2.134190 3.394703 5.936583 2.184046 15 S 3.395081 4.584015 3.911762 3.199411 4.790014 16 O 2.606299 4.287232 4.494250 3.987354 5.202605 17 H 1.800535 2.700610 4.661853 5.101912 4.874066 18 H 2.089768 4.221502 3.453561 1.801817 4.601160 19 O 4.563497 4.846291 3.740233 3.577013 4.475646 11 12 13 14 15 11 C 0.000000 12 H 3.442560 0.000000 13 H 2.183901 2.491800 0.000000 14 H 1.088548 4.305868 2.458463 0.000000 15 S 5.090439 4.154951 5.603966 6.035234 0.000000 16 O 5.114811 5.004666 6.143556 6.018856 1.411056 17 H 4.042265 5.612174 5.933284 4.762905 4.436283 18 H 4.921346 3.720487 5.561176 6.004438 2.908004 19 O 4.994826 3.809902 5.070489 5.833064 1.408747 16 17 18 19 16 O 0.000000 17 H 3.439284 0.000000 18 H 3.032658 3.726381 0.000000 19 O 2.626369 5.373158 3.901572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044347 0.7150388 0.6199931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1556871349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121933805884E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000390250 0.000186434 0.000091041 2 6 -0.000312741 0.000118118 0.000101904 3 6 -0.000152151 0.000132217 0.000037106 4 6 -0.000205309 0.000244834 0.000131232 5 1 -0.000046776 -0.000009131 0.000033542 6 1 -0.000031893 0.000021903 0.000000490 7 6 -0.000395423 0.000027405 0.000200525 8 6 0.000060288 0.000044859 -0.000101890 9 1 -0.000009802 0.000024514 0.000011094 10 6 0.000022652 -0.000035629 -0.000090243 11 6 -0.000213257 -0.000046636 0.000112454 12 1 0.000018677 0.000013931 -0.000021937 13 1 0.000019874 -0.000000503 -0.000015433 14 1 -0.000020520 -0.000010834 0.000016045 15 16 0.000692734 -0.000415043 -0.000294863 16 8 0.000905495 -0.000262256 -0.000006713 17 1 -0.000044090 0.000009510 0.000018066 18 1 -0.000028507 0.000024439 0.000015468 19 8 0.000130999 -0.000068133 -0.000237888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905495 RMS 0.000208621 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 47 Maximum DWI gradient std dev = 0.010655132 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11148 # 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 -0.224471 2.179105 0.736447 2 6 0 -0.963655 1.090240 0.462860 3 6 0 -0.621253 -0.262240 0.976243 4 6 0 0.421850 -0.486867 1.797392 5 1 0 -2.400776 2.205007 -0.750864 6 1 0 0.677009 2.162413 1.334436 7 6 0 -2.151309 1.203231 -0.399646 8 6 0 -1.469820 -1.382217 0.535900 9 1 0 0.673518 -1.465954 2.177392 10 6 0 -2.533739 -1.199624 -0.270028 11 6 0 -2.887699 0.130937 -0.749064 12 1 0 -1.192320 -2.372863 0.896524 13 1 0 -3.160772 -2.030194 -0.592415 14 1 0 -3.760386 0.215139 -1.394270 15 16 0 2.183916 -0.347609 -0.419307 16 8 0 2.163496 1.058649 -0.529763 17 1 0 -0.454118 3.164040 0.355000 18 1 0 1.049585 0.296072 2.198003 19 8 0 1.836034 -1.455506 -1.216541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486608 0.000000 4 C 2.941214 2.487542 1.346405 0.000000 5 H 2.636108 2.186584 3.498129 4.659078 0.000000 6 H 1.081913 2.144989 2.773578 2.701503 3.717937 7 C 2.440439 1.472144 2.526212 3.782136 1.090478 8 C 3.778112 2.524794 1.472520 2.443650 3.923087 9 H 4.021089 3.486270 2.137315 1.079976 5.612657 10 C 4.214442 2.871544 2.467687 3.676649 3.440987 11 C 3.673489 2.467989 2.875421 4.221283 2.130461 12 H 4.656476 3.497633 2.187967 2.640849 5.013097 13 H 5.301503 3.959550 3.469222 4.574736 4.305766 14 H 4.571632 3.469358 3.962497 5.307600 2.494411 15 S 3.677007 3.571111 3.134298 2.835142 5.257869 16 O 2.925935 3.281062 3.430398 3.292051 4.711220 17 H 1.080896 2.138202 3.486155 4.022056 2.435602 18 H 2.702809 2.773907 2.143854 1.080525 4.923905 19 O 4.611968 4.139985 3.502920 3.467272 5.618432 6 7 8 9 10 6 H 0.000000 7 C 3.453470 0.000000 8 C 4.220301 2.832705 0.000000 9 H 3.725001 4.663188 2.701001 0.000000 10 C 4.917978 2.436548 1.347139 4.043178 0.000000 11 C 4.601632 1.346914 2.439497 4.878162 1.457791 12 H 4.924925 3.922775 1.090154 2.438125 2.129962 13 H 6.001606 3.392818 2.133609 4.763609 1.089472 14 H 5.561313 2.134182 3.394672 5.936527 2.184065 15 S 3.412711 4.604310 3.915690 3.205440 4.796299 16 O 2.627390 4.319187 4.504936 3.990281 5.218359 17 H 1.800556 2.700874 4.661848 5.101913 4.874120 18 H 2.089926 4.220953 3.453497 1.801828 4.600923 19 O 4.576043 4.861596 3.742339 3.587525 4.478424 11 12 13 14 15 11 C 0.000000 12 H 3.442569 0.000000 13 H 2.183939 2.491820 0.000000 14 H 1.088561 4.305863 2.458460 0.000000 15 S 5.104804 4.151149 5.605957 6.049957 0.000000 16 O 5.140361 5.007102 6.155705 6.045764 1.410737 17 H 4.042399 5.612084 5.933265 4.763127 4.459872 18 H 4.920841 3.720644 5.561029 6.003899 2.924269 19 O 5.004897 3.804933 5.068320 5.843164 1.408560 16 17 18 19 16 O 0.000000 17 H 3.473814 0.000000 18 H 3.043523 3.725993 0.000000 19 O 2.626761 5.390246 3.917352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022108 0.7108423 0.6163789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8280083031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122944172383E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000348683 0.000167372 0.000062807 2 6 -0.000285594 0.000107052 0.000084738 3 6 -0.000134949 0.000119990 0.000023282 4 6 -0.000180809 0.000223083 0.000104736 5 1 -0.000043151 -0.000010180 0.000032269 6 1 -0.000028693 0.000019799 -0.000002545 7 6 -0.000369657 0.000024418 0.000189578 8 6 0.000059417 0.000042159 -0.000102089 9 1 -0.000008010 0.000022622 0.000008296 10 6 0.000015361 -0.000028266 -0.000078670 11 6 -0.000206997 -0.000043491 0.000116922 12 1 0.000017543 0.000014793 -0.000022109 13 1 0.000017650 0.000000670 -0.000013467 14 1 -0.000019893 -0.000010317 0.000017313 15 16 0.000636014 -0.000379099 -0.000246512 16 8 0.000823259 -0.000248915 0.000015920 17 1 -0.000039333 0.000007941 0.000014658 18 1 -0.000026274 0.000021768 0.000013144 19 8 0.000122798 -0.000051398 -0.000218270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823259 RMS 0.000190085 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012018359 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37720 # 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 -0.235725 2.184399 0.738190 2 6 0 -0.972636 1.093867 0.465523 3 6 0 -0.625335 -0.258215 0.976938 4 6 0 0.416148 -0.479690 1.800746 5 1 0 -2.418661 2.206218 -0.739915 6 1 0 0.667908 2.169211 1.332961 7 6 0 -2.163248 1.204330 -0.393356 8 6 0 -1.467996 -1.381041 0.532358 9 1 0 0.670735 -1.458074 2.180499 10 6 0 -2.533232 -1.200992 -0.272354 11 6 0 -2.894957 0.129696 -0.745348 12 1 0 -1.184906 -2.371619 0.888819 13 1 0 -3.155749 -2.033646 -0.598069 14 1 0 -3.769573 0.212004 -1.388202 15 16 0 2.191676 -0.352653 -0.422077 16 8 0 2.183402 1.053702 -0.529134 17 1 0 -0.469695 3.169335 0.359470 18 1 0 1.040802 0.305218 2.202297 19 8 0 1.838999 -1.456897 -1.221967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941315 2.487494 1.346254 0.000000 5 H 2.636377 2.186640 3.498147 4.658884 0.000000 6 H 1.081913 2.144807 2.773378 2.701644 3.718211 7 C 2.440549 1.472220 2.526245 3.781969 1.090467 8 C 3.777992 2.524880 1.472572 2.443613 3.923120 9 H 4.021136 3.486289 2.137292 1.079936 5.612506 10 C 4.214335 2.871638 2.467718 3.676529 3.441049 11 C 3.673446 2.468025 2.875400 4.221062 2.130453 12 H 4.656279 3.497689 2.188004 2.640905 5.013134 13 H 5.301324 3.959614 3.469264 4.574663 4.305794 14 H 4.571648 3.469414 3.962477 5.307362 2.494419 15 S 3.697990 3.590699 3.146699 2.847732 5.282428 16 O 2.955801 3.309310 3.446503 3.301941 4.748864 17 H 1.080865 2.138168 3.486199 4.022111 2.436127 18 H 2.702675 2.773497 2.143590 1.080517 4.923241 19 O 4.626633 4.154432 3.513540 3.480837 5.637238 6 7 8 9 10 6 H 0.000000 7 C 3.453492 0.000000 8 C 4.219875 2.832748 0.000000 9 H 3.724986 4.663108 2.701199 0.000000 10 C 4.917581 2.436617 1.347110 4.043264 0.000000 11 C 4.601412 1.346898 2.439482 4.878088 1.457841 12 H 4.924359 3.922822 1.090160 2.438525 2.129946 13 H 6.001103 3.392853 2.133604 4.763790 1.089463 14 H 5.561171 2.134177 3.394643 5.936423 2.184082 15 S 3.429551 4.624973 3.919404 3.210703 4.802796 16 O 2.647353 4.351378 4.515246 3.992404 5.234140 17 H 1.800576 2.701132 4.661804 5.101925 4.874130 18 H 2.090278 4.220397 3.453439 1.801839 4.600684 19 O 4.587784 4.877161 3.744279 3.597445 4.481479 11 12 13 14 15 11 C 0.000000 12 H 3.442579 0.000000 13 H 2.183976 2.491843 0.000000 14 H 1.088573 4.305861 2.458462 0.000000 15 S 5.119667 4.146803 5.608178 6.065371 0.000000 16 O 5.166262 5.008883 6.167901 6.073250 1.410448 17 H 4.042514 5.611943 5.933193 4.763335 4.483091 18 H 4.920327 3.720814 5.560879 6.003339 2.940177 19 O 5.015454 3.799491 5.066497 5.853968 1.408389 16 17 18 19 16 O 0.000000 17 H 3.507769 0.000000 18 H 3.053928 3.725691 0.000000 19 O 2.627116 5.406757 3.932905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004371 0.7066767 0.6127471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088617854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123865540706E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000309566 0.000149336 0.000036949 2 6 -0.000260384 0.000096737 0.000069268 3 6 -0.000119767 0.000108431 0.000011616 4 6 -0.000159618 0.000202655 0.000082403 5 1 -0.000039645 -0.000011246 0.000031212 6 1 -0.000025780 0.000017749 -0.000005547 7 6 -0.000345154 0.000021808 0.000179872 8 6 0.000057411 0.000039519 -0.000101649 9 1 -0.000006574 0.000020869 0.000005991 10 6 0.000008803 -0.000021488 -0.000068459 11 6 -0.000200313 -0.000040819 0.000120296 12 1 0.000016262 0.000015688 -0.000022198 13 1 0.000015604 0.000001741 -0.000011767 14 1 -0.000019048 -0.000009896 0.000018454 15 16 0.000584449 -0.000345023 -0.000205170 16 8 0.000746631 -0.000235345 0.000035711 17 1 -0.000034860 0.000006498 0.000011614 18 1 -0.000024244 0.000019237 0.000011064 19 8 0.000115792 -0.000036453 -0.000199659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746631 RMS 0.000173203 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013639317 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.64292 # 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 -0.246641 2.189567 0.739163 2 6 0 -0.981579 1.097443 0.467911 3 6 0 -0.629303 -0.254211 0.977291 4 6 0 0.410639 -0.472562 1.803652 5 1 0 -2.436997 2.207394 -0.728503 6 1 0 0.659356 2.175876 1.330369 7 6 0 -2.175492 1.205417 -0.386813 8 6 0 -1.466059 -1.379843 0.528517 9 1 0 0.668236 -1.450265 2.183021 10 6 0 -2.532917 -1.202293 -0.274555 11 6 0 -2.902658 0.128497 -0.741168 12 1 0 -1.177163 -2.370342 0.880529 13 1 0 -3.150976 -2.036981 -0.603503 14 1 0 -3.779482 0.208935 -1.381265 15 16 0 2.199500 -0.357714 -0.424572 16 8 0 2.203183 1.048674 -0.527926 17 1 0 -0.484913 3.174450 0.363083 18 1 0 1.032058 0.314316 2.206350 19 8 0 1.842058 -1.458061 -1.227437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484992 1.486787 0.000000 4 C 2.941442 2.487446 1.346116 0.000000 5 H 2.636669 2.186696 3.498142 4.658648 0.000000 6 H 1.081916 2.144649 2.773198 2.701866 3.718515 7 C 2.440664 1.472291 2.526261 3.781775 1.090456 8 C 3.777835 2.524944 1.472619 2.443588 3.923148 9 H 4.021206 3.486302 2.137272 1.079898 5.612300 10 C 4.214190 2.871706 2.467737 3.676408 3.441110 11 C 3.673393 2.468051 2.875363 4.220820 2.130449 12 H 4.656031 3.497719 2.188041 2.640993 5.013166 13 H 5.301097 3.959650 3.469297 4.574594 4.305823 14 H 4.571661 3.469461 3.962439 5.307094 2.494434 15 S 3.718404 3.610163 3.158806 2.859754 5.307472 16 O 2.984760 3.337182 3.462104 3.311137 4.786871 17 H 1.080835 2.138135 3.486232 4.022181 2.436676 18 H 2.702642 2.773119 2.143345 1.080511 4.922545 19 O 4.640621 4.168661 3.523876 3.493947 5.656395 6 7 8 9 10 6 H 0.000000 7 C 3.453530 0.000000 8 C 4.219418 2.832789 0.000000 9 H 3.725049 4.662990 2.701399 0.000000 10 C 4.917155 2.436683 1.347084 4.043334 0.000000 11 C 4.601192 1.346883 2.439469 4.877976 1.457888 12 H 4.923744 3.922864 1.090165 2.438960 2.129935 13 H 6.000555 3.392885 2.133600 4.763962 1.089454 14 H 5.561034 2.134173 3.394615 5.936267 2.184101 15 S 3.445423 4.646004 3.922938 3.215272 4.809531 16 O 2.665942 4.383751 4.525164 3.993744 5.249924 17 H 1.800595 2.701387 4.661716 5.101951 4.874093 18 H 2.090850 4.219826 3.453387 1.801848 4.600439 19 O 4.598548 4.893002 3.746082 3.606818 4.484842 11 12 13 14 15 11 C 0.000000 12 H 3.442590 0.000000 13 H 2.184012 2.491870 0.000000 14 H 1.088584 4.305861 2.458469 0.000000 15 S 5.135042 4.141957 5.610664 6.081495 0.000000 16 O 5.192477 5.010006 6.180130 6.101281 1.410186 17 H 4.042609 5.611744 5.933060 4.763529 4.505847 18 H 4.919795 3.721001 5.560724 6.002750 2.955722 19 O 5.026525 3.793609 5.065060 5.865514 1.408232 16 17 18 19 16 O 0.000000 17 H 3.541000 0.000000 18 H 3.063835 3.725479 0.000000 19 O 2.627441 5.422610 3.948203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991265 0.7025423 0.6091027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1986161759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124705869542E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000272793 0.000132192 0.000013127 2 6 -0.000236969 0.000087238 0.000055222 3 6 -0.000106346 0.000097492 0.000001753 4 6 -0.000141372 0.000183497 0.000063667 5 1 -0.000036236 -0.000012340 0.000030359 6 1 -0.000023209 0.000015753 -0.000008540 7 6 -0.000321849 0.000019578 0.000171347 8 6 0.000054489 0.000036898 -0.000100816 9 1 -0.000005434 0.000019232 0.000004105 10 6 0.000002861 -0.000015213 -0.000059382 11 6 -0.000193443 -0.000038595 0.000122881 12 1 0.000014863 0.000016621 -0.000022243 13 1 0.000013703 0.000002724 -0.000010288 14 1 -0.000018009 -0.000009568 0.000019526 15 16 0.000537549 -0.000312924 -0.000169663 16 8 0.000675379 -0.000221608 0.000053007 17 1 -0.000030647 0.000005177 0.000008869 18 1 -0.000022414 0.000016856 0.000009221 19 8 0.000109877 -0.000023010 -0.000182149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675379 RMS 0.000157846 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 10 Maximum DWI gradient std dev = 0.015568193 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90863 # 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 -0.257139 2.194571 0.739278 2 6 0 -0.990456 1.100952 0.470005 3 6 0 -0.633157 -0.250249 0.977300 4 6 0 0.405300 -0.465511 1.806127 5 1 0 -2.455778 2.208539 -0.716574 6 1 0 0.651480 2.182344 1.326492 7 6 0 -2.188037 1.206493 -0.379992 8 6 0 -1.464030 -1.378629 0.524375 9 1 0 0.665972 -1.442552 2.184995 10 6 0 -2.532817 -1.203520 -0.276627 11 6 0 -2.910817 0.127347 -0.736498 12 1 0 -1.169126 -2.369037 0.871638 13 1 0 -3.146488 -2.040185 -0.608725 14 1 0 -3.790136 0.205946 -1.373409 15 16 0 2.207393 -0.362773 -0.426794 16 8 0 2.222783 1.043590 -0.526105 17 1 0 -0.499681 3.179354 0.365757 18 1 0 1.023349 0.323328 2.210162 19 8 0 1.845232 -1.458983 -1.232942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941603 2.487400 1.345989 0.000000 5 H 2.636989 2.186753 3.498113 4.658361 0.000000 6 H 1.081923 2.144511 2.773036 2.702182 3.718851 7 C 2.440785 1.472357 2.526260 3.781549 1.090445 8 C 3.777635 2.524985 1.472661 2.443576 3.923174 9 H 4.021306 3.486310 2.137254 1.079862 5.612032 10 C 4.214000 2.871747 2.467745 3.676282 3.441169 11 C 3.673327 2.468064 2.875311 4.220551 2.130451 12 H 4.655723 3.497722 2.188080 2.641116 5.013193 13 H 5.300812 3.959656 3.469320 4.574528 4.305854 14 H 4.571667 3.469499 3.962380 5.306786 2.494459 15 S 3.738135 3.629459 3.170626 2.871242 5.332990 16 O 3.012634 3.364584 3.477159 3.319629 4.825175 17 H 1.080806 2.138102 3.486255 4.022275 2.437260 18 H 2.702721 2.772770 2.143117 1.080507 4.921801 19 O 4.653823 4.182633 3.533924 3.506612 5.675918 6 7 8 9 10 6 H 0.000000 7 C 3.453582 0.000000 8 C 4.218921 2.832829 0.000000 9 H 3.725199 4.662829 2.701602 0.000000 10 C 4.916687 2.436744 1.347061 4.043386 0.000000 11 C 4.600966 1.346871 2.439458 4.877820 1.457934 12 H 4.923064 3.922904 1.090169 2.439440 2.129929 13 H 5.999948 3.392914 2.133598 4.764126 1.089445 14 H 5.560896 2.134172 3.394588 5.936050 2.184119 15 S 3.460129 4.667397 3.926325 3.219215 4.816534 16 O 2.682884 4.416245 4.534670 3.994324 5.265689 17 H 1.800614 2.701642 4.661580 5.101999 4.874001 18 H 2.091674 4.219227 3.453344 1.801856 4.600185 19 O 4.608145 4.909129 3.747777 3.615691 4.488554 11 12 13 14 15 11 C 0.000000 12 H 3.442604 0.000000 13 H 2.184047 2.491903 0.000000 14 H 1.088594 4.305865 2.458481 0.000000 15 S 5.150942 4.136654 5.613453 6.098350 0.000000 16 O 5.218966 5.010464 6.192379 6.129825 1.409949 17 H 4.042683 5.611481 5.932857 4.763711 4.528029 18 H 4.919235 3.721212 5.560563 6.002116 2.970898 19 O 5.038144 3.787323 5.064061 5.877847 1.408088 16 17 18 19 16 O 0.000000 17 H 3.573334 0.000000 18 H 3.073203 3.725364 0.000000 19 O 2.627743 5.437703 3.963217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982959 0.6984403 0.6054521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8977456888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125472639547E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 -0.000238305 0.000115785 -0.000008965 2 6 -0.000215214 0.000078648 0.000042395 3 6 -0.000094492 0.000087157 -0.000006594 4 6 -0.000125728 0.000165563 0.000048007 5 1 -0.000032913 -0.000013469 0.000029704 6 1 -0.000021052 0.000013803 -0.000011544 7 6 -0.000299649 0.000017727 0.000163932 8 6 0.000050823 0.000034296 -0.000099786 9 1 -0.000004551 0.000017693 0.000002579 10 6 -0.000002559 -0.000009385 -0.000051245 11 6 -0.000186618 -0.000036798 0.000124948 12 1 0.000013373 0.000017594 -0.000022282 13 1 0.000011930 0.000003612 -0.000009008 14 1 -0.000016790 -0.000009328 0.000020586 15 16 0.000494925 -0.000282880 -0.000139021 16 8 0.000609327 -0.000207763 0.000068125 17 1 -0.000026683 0.000003975 0.000006379 18 1 -0.000020767 0.000014624 0.000007593 19 8 0.000104941 -0.000010853 -0.000165803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609327 RMS 0.000143919 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017866354 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17433 # 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 -0.267131 2.199369 0.738439 2 6 0 -0.999230 1.104372 0.471776 3 6 0 -0.636900 -0.246350 0.976957 4 6 0 0.400108 -0.458572 1.808188 5 1 0 -2.474988 2.209657 -0.704075 6 1 0 0.644412 2.188541 1.321153 7 6 0 -2.200877 1.207556 -0.372865 8 6 0 -1.461932 -1.377407 0.519921 9 1 0 0.663894 -1.434970 2.186460 10 6 0 -2.532959 -1.204670 -0.278565 11 6 0 -2.919445 0.126254 -0.731306 12 1 0 -1.160829 -2.367714 0.862129 13 1 0 -3.142325 -2.043242 -0.613735 14 1 0 -3.801559 0.203057 -1.364577 15 16 0 2.215358 -0.367803 -0.428740 16 8 0 2.242134 1.038477 -0.523632 17 1 0 -0.513891 3.184010 0.367393 18 1 0 1.014672 0.332207 2.213736 19 8 0 1.848544 -1.459643 -1.238472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343911 0.000000 3 C 2.484987 1.486923 0.000000 4 C 2.941806 2.487355 1.345871 0.000000 5 H 2.637344 2.186811 3.498057 4.658013 0.000000 6 H 1.081935 2.144393 2.772892 2.702609 3.719227 7 C 2.440914 1.472420 2.526239 3.781282 1.090433 8 C 3.777383 2.525003 1.472701 2.443579 3.923197 9 H 4.021442 3.486313 2.137237 1.079827 5.611691 10 C 4.213757 2.871761 2.467741 3.676150 3.441227 11 C 3.673245 2.468065 2.875240 4.220247 2.130458 12 H 4.655345 3.497695 2.188120 2.641282 5.013215 13 H 5.300459 3.959629 3.469333 4.574463 4.305886 14 H 4.571665 3.469526 3.962299 5.306429 2.494494 15 S 3.757051 3.648535 3.182156 2.882225 5.358960 16 O 3.039227 3.391404 3.491617 3.327402 4.863687 17 H 1.080779 2.138070 3.486269 4.022398 2.437890 18 H 2.702927 2.772447 2.142905 1.080505 4.920992 19 O 4.666114 4.196301 3.543676 3.518842 5.695811 6 7 8 9 10 6 H 0.000000 7 C 3.453650 0.000000 8 C 4.218370 2.832868 0.000000 9 H 3.725449 4.662617 2.701814 0.000000 10 C 4.916163 2.436802 1.347040 4.043421 0.000000 11 C 4.600727 1.346861 2.439449 4.877612 1.457980 12 H 4.922302 3.922940 1.090172 2.439975 2.129928 13 H 5.999263 3.392938 2.133597 4.764283 1.089436 14 H 5.560751 2.134173 3.394563 5.935762 2.184139 15 S 3.473456 4.689137 3.929596 3.222601 4.823838 16 O 2.697887 4.448782 4.543743 3.994169 5.281408 17 H 1.800634 2.701901 4.661391 5.102074 4.873849 18 H 2.092791 4.218589 3.453311 1.801861 4.599917 19 O 4.616369 4.925549 3.749395 3.624108 4.492660 11 12 13 14 15 11 C 0.000000 12 H 3.442621 0.000000 13 H 2.184082 2.491943 0.000000 14 H 1.088603 4.305872 2.458498 0.000000 15 S 5.167383 4.130935 5.616591 6.115960 0.000000 16 O 5.245681 5.010252 6.204636 6.158842 1.409733 17 H 4.042734 5.611143 5.932574 4.763881 4.549506 18 H 4.918634 3.721454 5.560393 6.001423 2.985690 19 O 5.050347 3.780667 5.063562 5.891022 1.407954 16 17 18 19 16 O 0.000000 17 H 3.604568 0.000000 18 H 3.081991 3.725355 0.000000 19 O 2.628025 5.451919 3.977915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979661 0.6943734 0.6018026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6068693115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126173009965E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206104 0.000099944 -0.000029562 2 6 -0.000195000 0.000071104 0.000030606 3 6 -0.000084001 0.000077421 -0.000013666 4 6 -0.000112383 0.000148823 0.000034958 5 1 -0.000029657 -0.000014631 0.000029234 6 1 -0.000019385 0.000011884 -0.000014588 7 6 -0.000278503 0.000016290 0.000157622 8 6 0.000046535 0.000031676 -0.000098754 9 1 -0.000003881 0.000016234 0.000001360 10 6 -0.000007521 -0.000003945 -0.000043869 11 6 -0.000179997 -0.000035426 0.000126683 12 1 0.000011802 0.000018609 -0.000022336 13 1 0.000010258 0.000004408 -0.000007888 14 1 -0.000015387 -0.000009182 0.000021687 15 16 0.000456222 -0.000254961 -0.000112482 16 8 0.000548345 -0.000193906 0.000081361 17 1 -0.000022961 0.000002889 0.000004098 18 1 -0.000019296 0.000012546 0.000006163 19 8 0.000100914 0.000000224 -0.000150629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548345 RMS 0.000131356 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020614395 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44003 # 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 -0.276514 2.203912 0.736538 2 6 0 -1.007860 1.107680 0.473195 3 6 0 -0.640530 -0.242544 0.976254 4 6 0 0.395042 -0.451786 1.809849 5 1 0 -2.494598 2.210750 -0.690955 6 1 0 0.638294 2.194388 1.314166 7 6 0 -2.213993 1.208606 -0.365407 8 6 0 -1.459791 -1.376188 0.515151 9 1 0 0.661950 -1.427559 2.187450 10 6 0 -2.533371 -1.205733 -0.280361 11 6 0 -2.928556 0.125231 -0.725557 12 1 0 -1.152316 -2.366382 0.851980 13 1 0 -3.138538 -2.046131 -0.618525 14 1 0 -3.813777 0.200293 -1.354702 15 16 0 2.223392 -0.372778 -0.430405 16 8 0 2.261159 1.033371 -0.520471 17 1 0 -0.527421 3.188374 0.367882 18 1 0 1.006026 0.340902 2.217073 19 8 0 1.852014 -1.460020 -1.244017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484978 1.486978 0.000000 4 C 2.942060 2.487311 1.345761 0.000000 5 H 2.637742 2.186870 3.497972 4.657590 0.000000 6 H 1.081952 2.144293 2.772763 2.703167 3.719650 7 C 2.441053 1.472479 2.526198 3.780966 1.090420 8 C 3.777072 2.524995 1.472737 2.443598 3.923219 9 H 4.021621 3.486312 2.137220 1.079793 5.611266 10 C 4.213451 2.871743 2.467725 3.676006 3.441286 11 C 3.673140 2.468053 2.875149 4.219898 2.130471 12 H 4.654884 3.497635 2.188163 2.641497 5.013234 13 H 5.300023 3.959566 3.469336 4.574399 4.305920 14 H 4.571652 3.469543 3.962191 5.306011 2.494540 15 S 3.774999 3.667321 3.193384 2.892722 5.385345 16 O 3.064314 3.417511 3.505417 3.334437 4.902297 17 H 1.080753 2.138037 3.486275 4.022559 2.438580 18 H 2.703276 2.772147 2.142706 1.080503 4.920095 19 O 4.677352 4.209606 3.553115 3.530637 5.716071 6 7 8 9 10 6 H 0.000000 7 C 3.453733 0.000000 8 C 4.217749 2.832907 0.000000 9 H 3.725813 4.662348 2.702038 0.000000 10 C 4.915568 2.436857 1.347022 4.043436 0.000000 11 C 4.600468 1.346852 2.439444 4.877346 1.458025 12 H 4.921436 3.922975 1.090174 2.440580 2.129934 13 H 5.998480 3.392958 2.133597 4.764435 1.089427 14 H 5.560594 2.134176 3.394538 5.935391 2.184160 15 S 3.485170 4.711198 3.932779 3.225496 4.831472 16 O 2.710635 4.481265 4.552358 3.993304 5.297052 17 H 1.800654 2.702170 4.661141 5.102183 4.873627 18 H 2.094249 4.217895 3.453288 1.801865 4.599630 19 O 4.622999 4.942260 3.750967 3.632116 4.497210 11 12 13 14 15 11 C 0.000000 12 H 3.442643 0.000000 13 H 2.184116 2.491993 0.000000 14 H 1.088611 4.305885 2.458521 0.000000 15 S 5.184370 4.124848 5.620124 6.134341 0.000000 16 O 5.272563 5.009367 6.216887 6.188280 1.409537 17 H 4.042760 5.610719 5.932199 4.764038 4.570125 18 H 4.917980 3.721734 5.560212 6.000654 3.000076 19 O 5.063168 3.773684 5.063633 5.905089 1.407828 16 17 18 19 16 O 0.000000 17 H 3.634472 0.000000 18 H 3.090149 3.725462 0.000000 19 O 2.628292 5.465117 3.992262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981608 0.6903462 0.5981637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3267789342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126813931096E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176228 0.000084474 -0.000048861 2 6 -0.000176220 0.000064770 0.000019719 3 6 -0.000074709 0.000068301 -0.000019688 4 6 -0.000101059 0.000133247 0.000024108 5 1 -0.000026450 -0.000015815 0.000028939 6 1 -0.000018289 0.000009975 -0.000017708 7 6 -0.000258326 0.000015276 0.000152395 8 6 0.000041690 0.000029047 -0.000097845 9 1 -0.000003384 0.000014839 0.000000403 10 6 -0.000012061 0.000001125 -0.000037106 11 6 -0.000173733 -0.000034446 0.000128259 12 1 0.000010172 0.000019655 -0.000022425 13 1 0.000008677 0.000005099 -0.000006916 14 1 -0.000013793 -0.000009124 0.000022868 15 16 0.000421182 -0.000229178 -0.000089409 16 8 0.000492293 -0.000180146 0.000092999 17 1 -0.000019485 0.000001916 0.000002001 18 1 -0.000017984 0.000010627 0.000004906 19 8 0.000097709 0.000010359 -0.000136639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492293 RMS 0.000120112 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023904038 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70571 # 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 -0.285182 2.208146 0.733464 2 6 0 -1.016297 1.110847 0.474226 3 6 0 -0.644043 -0.238861 0.975183 4 6 0 0.390087 -0.445201 1.811122 5 1 0 -2.514562 2.211823 -0.677175 6 1 0 0.633266 2.199797 1.305349 7 6 0 -2.227357 1.209641 -0.357599 8 6 0 -1.457638 -1.374986 0.510057 9 1 0 0.660087 -1.420366 2.188001 10 6 0 -2.534089 -1.206704 -0.282002 11 6 0 -2.938156 0.124290 -0.719216 12 1 0 -1.143634 -2.365058 0.841174 13 1 0 -3.135186 -2.048830 -0.623085 14 1 0 -3.826808 0.197681 -1.343717 15 16 0 2.231485 -0.377666 -0.431778 16 8 0 2.279767 1.028312 -0.516582 17 1 0 -0.540135 3.192399 0.367106 18 1 0 0.997415 0.349352 2.220174 19 8 0 1.855664 -1.460088 -1.249561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484965 1.487025 0.000000 4 C 2.942377 2.487266 1.345658 0.000000 5 H 2.638191 2.186932 3.497854 4.657079 0.000000 6 H 1.081975 2.144210 2.772650 2.703879 3.720130 7 C 2.441203 1.472536 2.526134 3.780591 1.090405 8 C 3.776691 2.524962 1.472772 2.443635 3.923240 9 H 4.021853 3.486305 2.137203 1.079761 5.610742 10 C 4.213070 2.871693 2.467693 3.675849 3.441347 11 C 3.673011 2.468024 2.875034 4.219494 2.130492 12 H 4.654324 3.497539 2.188209 2.641770 5.013249 13 H 5.299489 3.959462 3.469328 4.574334 4.305957 14 H 4.571626 3.469548 3.962052 5.305516 2.494602 15 S 3.791811 3.685729 3.204290 2.902742 5.412082 16 O 3.087651 3.442753 3.518488 3.340710 4.940858 17 H 1.080729 2.138005 3.486274 4.022764 2.439347 18 H 2.703789 2.771866 2.142518 1.080503 4.919086 19 O 4.687382 4.222476 3.562221 3.541990 5.736674 6 7 8 9 10 6 H 0.000000 7 C 3.453835 0.000000 8 C 4.217042 2.832948 0.000000 9 H 3.726308 4.662011 2.702279 0.000000 10 C 4.914883 2.436909 1.347006 4.043430 0.000000 11 C 4.600180 1.346844 2.439442 4.877010 1.458071 12 H 4.920441 3.923007 1.090174 2.441269 2.129947 13 H 5.997576 3.392974 2.133599 4.764584 1.089417 14 H 5.560421 2.134182 3.394514 5.934924 2.184183 15 S 3.495030 4.733532 3.935903 3.227965 4.839467 16 O 2.720805 4.513572 4.560485 3.991761 5.312583 17 H 1.800675 2.702452 4.660821 5.102332 4.873326 18 H 2.096105 4.217128 3.453277 1.801867 4.599317 19 O 4.627806 4.959245 3.752528 3.639755 4.502256 11 12 13 14 15 11 C 0.000000 12 H 3.442670 0.000000 13 H 2.184150 2.492054 0.000000 14 H 1.088618 4.305903 2.458549 0.000000 15 S 5.201901 4.118442 5.624104 6.153501 0.000000 16 O 5.299532 5.007808 6.229114 6.218067 1.409360 17 H 4.042759 5.610194 5.931716 4.764186 4.589713 18 H 4.917254 3.722063 5.560017 5.999787 3.014022 19 O 5.076636 3.766422 5.064353 5.920097 1.407711 16 17 18 19 16 O 0.000000 17 H 3.662790 0.000000 18 H 3.097619 3.725700 0.000000 19 O 2.628547 5.477144 4.006210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989053 0.6863659 0.5945476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0584611469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127402214530E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000148764 0.000069155 -0.000067040 2 6 -0.000158731 0.000059831 0.000009651 3 6 -0.000066516 0.000059796 -0.000024843 4 6 -0.000091472 0.000118809 0.000015082 5 1 -0.000023302 -0.000016994 0.000028811 6 1 -0.000017837 0.000008054 -0.000020935 7 6 -0.000239057 0.000014692 0.000148239 8 6 0.000036382 0.000026426 -0.000097164 9 1 -0.000003033 0.000013496 -0.000000335 10 6 -0.000016228 0.000005843 -0.000030810 11 6 -0.000167902 -0.000033814 0.000129765 12 1 0.000008490 0.000020719 -0.000022558 13 1 0.000007171 0.000005678 -0.000006066 14 1 -0.000012001 -0.000009144 0.000024158 15 16 0.000389606 -0.000205569 -0.000069249 16 8 0.000441016 -0.000166530 0.000103302 17 1 -0.000016258 0.000001041 0.000000053 18 1 -0.000016809 0.000008874 0.000003800 19 8 0.000095245 0.000019638 -0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441016 RMS 0.000110154 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027831748 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97138 # 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 -0.293023 2.212011 0.729111 2 6 0 -1.024481 1.113844 0.474833 3 6 0 -0.647433 -0.235339 0.973734 4 6 0 0.385227 -0.438871 1.812018 5 1 0 -2.534804 2.212879 -0.662708 6 1 0 0.629465 2.204673 1.294530 7 6 0 -2.240927 1.210661 -0.349429 8 6 0 -1.455503 -1.373814 0.504642 9 1 0 0.658253 -1.413447 2.188147 10 6 0 -2.535147 -1.207573 -0.283472 11 6 0 -2.948242 0.123445 -0.712252 12 1 0 -1.134848 -2.363756 0.829707 13 1 0 -3.132334 -2.051312 -0.627391 14 1 0 -3.840655 0.195253 -1.331562 15 16 0 2.239623 -0.382429 -0.432848 16 8 0 2.297853 1.023345 -0.511934 17 1 0 -0.551888 3.196032 0.364946 18 1 0 0.988851 0.357489 2.223033 19 8 0 1.859512 -1.459823 -1.255088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.484948 1.487065 0.000000 4 C 2.942769 2.487220 1.345560 0.000000 5 H 2.638702 2.186997 3.497697 4.656461 0.000000 6 H 1.082005 2.144142 2.772550 2.704768 3.720678 7 C 2.441369 1.472590 2.526044 3.780145 1.090389 8 C 3.776227 2.524899 1.472804 2.443694 3.923259 9 H 4.022146 3.486293 2.137184 1.079729 5.610101 10 C 4.212600 2.871605 2.467645 3.675672 3.441411 11 C 3.672850 2.467979 2.874891 4.219023 2.130521 12 H 4.653648 3.497403 2.188259 2.642110 5.013260 13 H 5.298841 3.959313 3.469308 4.574267 4.305998 14 H 4.571584 3.469540 3.961877 5.304931 2.494679 15 S 3.807305 3.703659 3.214841 2.912284 5.439083 16 O 3.108981 3.466959 3.530751 3.346188 4.979187 17 H 1.080705 2.137971 3.486266 4.023024 2.440209 18 H 2.704488 2.771603 2.142339 1.080502 4.917939 19 O 4.696042 4.234832 3.570963 3.552886 5.757575 6 7 8 9 10 6 H 0.000000 7 C 3.453956 0.000000 8 C 4.216229 2.832991 0.000000 9 H 3.726953 4.661596 2.702541 0.000000 10 C 4.914090 2.436959 1.346993 4.043401 0.000000 11 C 4.599856 1.346838 2.439444 4.876593 1.458119 12 H 4.919289 3.923039 1.090171 2.442060 2.129968 13 H 5.996526 3.392984 2.133603 4.764733 1.089408 14 H 5.560225 2.134190 3.394490 5.934345 2.184208 15 S 3.502791 4.756073 3.938996 3.230068 4.847845 16 O 2.728071 4.545550 4.568094 3.989572 5.327952 17 H 1.800698 2.702754 4.660421 5.102529 4.872935 18 H 2.098419 4.216269 3.453281 1.801868 4.598972 19 O 4.630561 4.976475 3.754114 3.647059 4.507848 11 12 13 14 15 11 C 0.000000 12 H 3.442704 0.000000 13 H 2.184184 2.492129 0.000000 14 H 1.088624 4.305927 2.458583 0.000000 15 S 5.219954 4.111783 5.628582 6.173426 0.000000 16 O 5.326487 5.005586 6.241296 6.248104 1.409201 17 H 4.042729 5.609553 5.931109 4.764326 4.608079 18 H 4.916440 3.722450 5.559803 5.998800 3.027476 19 O 5.090767 3.758943 5.065806 5.936078 1.407600 16 17 18 19 16 O 0.000000 17 H 3.689243 0.000000 18 H 3.104335 3.726082 0.000000 19 O 2.628791 5.487835 4.019701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002244 0.6824432 0.5909690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8030927016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127944561847E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000123807 0.000053771 -0.000084243 2 6 -0.000142408 0.000056465 0.000000337 3 6 -0.000059282 0.000051952 -0.000029285 4 6 -0.000083378 0.000105484 0.000007534 5 1 -0.000020205 -0.000018130 0.000028823 6 1 -0.000018086 0.000006087 -0.000024289 7 6 -0.000220631 0.000014535 0.000145117 8 6 0.000030639 0.000023818 -0.000096779 9 1 -0.000002791 0.000012193 -0.000000896 10 6 -0.000020024 0.000010198 -0.000024877 11 6 -0.000162590 -0.000033454 0.000131304 12 1 0.000006775 0.000021761 -0.000022729 13 1 0.000005731 0.000006129 -0.000005318 14 1 -0.000010006 -0.000009228 0.000025577 15 16 0.000361320 -0.000184110 -0.000051580 16 8 0.000394325 -0.000153176 0.000112529 17 1 -0.000013286 0.000000256 -0.000001771 18 1 -0.000015753 0.000007295 0.000002826 19 8 0.000093458 0.000028155 -0.000112281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394325 RMS 0.000101457 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032488798 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23703 # 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 -0.299927 2.215447 0.723383 2 6 0 -1.032349 1.116640 0.474980 3 6 0 -0.650689 -0.232014 0.971902 4 6 0 0.380457 -0.432855 1.812544 5 1 0 -2.555225 2.213922 -0.647549 6 1 0 0.627009 2.208918 1.281565 7 6 0 -2.254640 1.211663 -0.340895 8 6 0 -1.453426 -1.372689 0.498913 9 1 0 0.656405 -1.406865 2.187919 10 6 0 -2.536577 -1.208330 -0.284751 11 6 0 -2.958797 0.122713 -0.704643 12 1 0 -1.126030 -2.362497 0.817590 13 1 0 -3.130051 -2.053550 -0.631418 14 1 0 -3.855299 0.193043 -1.318197 15 16 0 2.247782 -0.387030 -0.433605 16 8 0 2.315297 1.018520 -0.506504 17 1 0 -0.562534 3.199217 0.361294 18 1 0 0.980357 0.365241 2.225640 19 8 0 1.863572 -1.459199 -1.260576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343698 0.000000 3 C 2.484928 1.487099 0.000000 4 C 2.943246 2.487174 1.345466 0.000000 5 H 2.639286 2.187065 3.497497 4.655719 0.000000 6 H 1.082044 2.144090 2.772464 2.705862 3.721307 7 C 2.441552 1.472643 2.525926 3.779614 1.090371 8 C 3.775668 2.524805 1.472835 2.443777 3.923278 9 H 4.022509 3.486277 2.137163 1.079699 5.609326 10 C 4.212029 2.871477 2.467578 3.675472 3.441479 11 C 3.672653 2.467914 2.874716 4.218472 2.130559 12 H 4.652837 3.497220 2.188313 2.642528 5.013266 13 H 5.298059 3.959113 3.469274 4.574197 4.306042 14 H 4.571525 3.469519 3.961660 5.304236 2.494777 15 S 3.821299 3.720995 3.224998 2.921333 5.466224 16 O 3.128043 3.489939 3.542118 3.350833 5.017058 17 H 1.080682 2.137937 3.486253 4.023345 2.441186 18 H 2.705396 2.771353 2.142168 1.080502 4.916623 19 O 4.703174 4.246582 3.579308 3.563296 5.778701 6 7 8 9 10 6 H 0.000000 7 C 3.454099 0.000000 8 C 4.215290 2.833037 0.000000 9 H 3.727765 4.661092 2.702831 0.000000 10 C 4.913167 2.437008 1.346981 4.043345 0.000000 11 C 4.599486 1.346834 2.439450 4.876085 1.458169 12 H 4.917952 3.923069 1.090166 2.442971 2.129999 13 H 5.995302 3.392988 2.133610 4.764883 1.089397 14 H 5.560001 2.134202 3.394466 5.933635 2.184236 15 S 3.508227 4.778726 3.942087 3.231862 4.856622 16 O 2.732133 4.577014 4.575152 3.986769 5.343100 17 H 1.800723 2.703084 4.659930 5.102780 4.872442 18 H 2.101257 4.215298 3.453301 1.801867 4.598588 19 O 4.631053 4.993895 3.755764 3.654053 4.514031 11 12 13 14 15 11 C 0.000000 12 H 3.442745 0.000000 13 H 2.184219 2.492222 0.000000 14 H 1.088629 4.305958 2.458624 0.000000 15 S 5.238488 4.104944 5.633605 6.194077 0.000000 16 O 5.353297 5.002723 6.253402 6.278257 1.409058 17 H 4.042668 5.608778 5.930361 4.764459 4.625031 18 H 4.915517 3.722905 5.559567 5.997667 3.040372 19 O 5.105560 3.751325 5.068073 5.953042 1.407496 16 17 18 19 16 O 0.000000 17 H 3.713546 0.000000 18 H 3.110217 3.726623 0.000000 19 O 2.629025 5.497026 4.032660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021386 0.6785914 0.5874457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5620003879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128447548754E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000101457 0.000038145 -0.000100574 2 6 -0.000127096 0.000054788 -0.000008289 3 6 -0.000052914 0.000044805 -0.000033165 4 6 -0.000076521 0.000093230 0.000001157 5 1 -0.000017183 -0.000019169 0.000028940 6 1 -0.000019057 0.000004054 -0.000027759 7 6 -0.000203007 0.000014776 0.000142975 8 6 0.000024508 0.000021248 -0.000096725 9 1 -0.000002636 0.000010927 -0.000001313 10 6 -0.000023476 0.000014145 -0.000019177 11 6 -0.000157834 -0.000033232 0.000132915 12 1 0.000005049 0.000022724 -0.000022923 13 1 0.000004359 0.000006440 -0.000004655 14 1 -0.000007814 -0.000009348 0.000027120 15 16 0.000336184 -0.000164747 -0.000036022 16 8 0.000351993 -0.000140196 0.000120917 17 1 -0.000010585 -0.000000463 -0.000003489 18 1 -0.000014789 0.000005901 0.000001964 19 8 0.000092276 0.000035972 -0.000101897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351993 RMS 0.000093999 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037920752 at pt 382 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50267 # 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 -0.305798 2.218395 0.716212 2 6 0 -1.039835 1.119202 0.474638 3 6 0 -0.653802 -0.228928 0.969686 4 6 0 0.375780 -0.427213 1.812705 5 1 0 -2.575693 2.214955 -0.631722 6 1 0 0.625989 2.212438 1.266359 7 6 0 -2.268416 1.212648 -0.332014 8 6 0 -1.451447 -1.371627 0.492892 9 1 0 0.654503 -1.400682 2.187345 10 6 0 -2.538409 -1.208966 -0.285817 11 6 0 -2.969782 0.122110 -0.696382 12 1 0 -1.117271 -2.361297 0.804859 13 1 0 -3.128406 -2.055516 -0.635130 14 1 0 -3.870694 0.191084 -1.303606 15 16 0 2.255931 -0.391428 -0.434039 16 8 0 2.331971 1.013890 -0.500281 17 1 0 -0.571941 3.201903 0.356067 18 1 0 0.971969 0.372532 2.227976 19 8 0 1.867851 -1.458200 -1.266000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343649 0.000000 3 C 2.484903 1.487128 0.000000 4 C 2.943821 2.487124 1.345375 0.000000 5 H 2.639955 2.187137 3.497248 4.654833 0.000000 6 H 1.082092 2.144051 2.772390 2.707186 3.722027 7 C 2.441756 1.472695 2.525775 3.778985 1.090351 8 C 3.775002 2.524676 1.472866 2.443887 3.923297 9 H 4.022951 3.486254 2.137139 1.079669 5.608400 10 C 4.211344 2.871304 2.467490 3.675245 3.441552 11 C 3.672416 2.467829 2.874505 4.217826 2.130608 12 H 4.651873 3.496987 2.188372 2.643035 5.013267 13 H 5.297127 3.958858 3.469226 4.574121 4.306092 14 H 4.571447 3.469483 3.961396 5.303416 2.494897 15 S 3.833629 3.737616 3.234717 2.929865 5.493351 16 O 3.144601 3.511500 3.552497 3.354603 5.054206 17 H 1.080660 2.137902 3.486234 4.023736 2.442297 18 H 2.706535 2.771113 2.142003 1.080501 4.915110 19 O 4.708637 4.257636 3.587219 3.573183 5.799954 6 7 8 9 10 6 H 0.000000 7 C 3.454266 0.000000 8 C 4.214204 2.833087 0.000000 9 H 3.728762 4.660485 2.703154 0.000000 10 C 4.912094 2.437056 1.346972 4.043263 0.000000 11 C 4.599064 1.346830 2.439460 4.875472 1.458221 12 H 4.916400 3.923098 1.090158 2.444020 2.130041 13 H 5.993878 3.392987 2.133619 4.765037 1.089387 14 H 5.559743 2.134216 3.394440 5.932779 2.184266 15 S 3.511151 4.801373 3.945205 3.233392 4.865803 16 O 2.732747 4.607752 4.581630 3.983390 5.357956 17 H 1.800752 2.703446 4.659338 5.103091 4.871835 18 H 2.104677 4.214194 3.453339 1.801867 4.598156 19 O 4.629108 5.011433 3.757517 3.660754 4.520841 11 12 13 14 15 11 C 0.000000 12 H 3.442794 0.000000 13 H 2.184255 2.492335 0.000000 14 H 1.088632 4.305997 2.458671 0.000000 15 S 5.257435 4.098017 5.639212 6.215384 0.000000 16 O 5.379806 4.999255 6.265394 6.308359 1.408932 17 H 4.042576 5.607852 5.929456 4.764590 4.640383 18 H 4.914466 3.723440 5.559304 5.996363 3.052625 19 O 5.120990 3.743661 5.071230 5.970967 1.407397 16 17 18 19 16 O 0.000000 17 H 3.735430 0.000000 18 H 3.115178 3.727337 0.000000 19 O 2.629251 5.504566 4.045003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046609 0.6748268 0.5839975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365678324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128917561655E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000081794 0.000022173 -0.000116090 2 6 -0.000112647 0.000054826 -0.000016254 3 6 -0.000047312 0.000038382 -0.000036613 4 6 -0.000070664 0.000082005 -0.000004341 5 1 -0.000014271 -0.000020041 0.000029121 6 1 -0.000020709 0.000001947 -0.000031297 7 6 -0.000186198 0.000015358 0.000141680 8 6 0.000018041 0.000018733 -0.000096971 9 1 -0.000002543 0.000009694 -0.000001624 10 6 -0.000026608 0.000017643 -0.000013638 11 6 -0.000153626 -0.000033000 0.000134611 12 1 0.000003347 0.000023537 -0.000023112 13 1 0.000003051 0.000006598 -0.000004047 14 1 -0.000005465 -0.000009468 0.000028759 15 16 0.000314050 -0.000147368 -0.000022257 16 8 0.000313757 -0.000127722 0.000128680 17 1 -0.000008166 -0.000001136 -0.000005115 18 1 -0.000013885 0.000004704 0.000001199 19 8 0.000091642 0.000043135 -0.000092693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314050 RMS 0.000087748 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044284766 at pt 50 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76830 # 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 -0.310569 2.220801 0.707569 2 6 0 -1.046877 1.121504 0.473787 3 6 0 -0.656758 -0.226115 0.967093 4 6 0 0.371207 -0.422003 1.812500 5 1 0 -2.596051 2.215984 -0.615283 6 1 0 0.626445 2.215149 1.248885 7 6 0 -2.282158 1.213613 -0.322816 8 6 0 -1.449609 -1.370643 0.486613 9 1 0 0.652524 -1.394960 2.186449 10 6 0 -2.540666 -1.209472 -0.286647 11 6 0 -2.981144 0.121650 -0.687481 12 1 0 -1.108669 -2.360177 0.791576 13 1 0 -3.127463 -2.057185 -0.638487 14 1 0 -3.886759 0.189408 -1.287810 15 16 0 2.264035 -0.395585 -0.434147 16 8 0 2.347748 1.009505 -0.493272 17 1 0 -0.580003 3.204046 0.349221 18 1 0 0.963738 0.379292 2.230010 19 8 0 1.872350 -1.456812 -1.271336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.484874 1.487152 0.000000 4 C 2.944504 2.487072 1.345287 0.000000 5 H 2.640718 2.187213 3.496944 4.653786 0.000000 6 H 1.082151 2.144025 2.772325 2.708759 3.722849 7 C 2.441983 1.472745 2.525590 3.778247 1.090328 8 C 3.774216 2.524511 1.472895 2.444027 3.923315 9 H 4.023477 3.486225 2.137112 1.079641 5.607305 10 C 4.210531 2.871083 2.467380 3.674987 3.441631 11 C 3.672135 2.467720 2.874252 4.217074 2.130668 12 H 4.650740 3.496700 2.188436 2.643641 5.013263 13 H 5.296028 3.958542 3.469162 4.574040 4.306148 14 H 4.571348 3.469431 3.961079 5.302453 2.495041 15 S 3.844161 3.753404 3.243952 2.937843 5.520285 16 O 3.158466 3.531462 3.561808 3.357456 5.090347 17 H 1.080638 2.137866 3.486210 4.024204 2.443560 18 H 2.707922 2.770879 2.141841 1.080500 4.913372 19 O 4.712328 4.267910 3.594658 3.582500 5.821207 6 7 8 9 10 6 H 0.000000 7 C 3.454459 0.000000 8 C 4.212952 2.833142 0.000000 9 H 3.729959 4.659766 2.703516 0.000000 10 C 4.910853 2.437104 1.346964 4.043151 0.000000 11 C 4.598581 1.346828 2.439474 4.874743 1.458278 12 H 4.914606 3.923126 1.090146 2.445223 2.130094 13 H 5.992231 3.392979 2.133631 4.765197 1.089375 14 H 5.559447 2.134233 3.394412 5.931761 2.184298 15 S 3.511443 4.823876 3.948379 3.234694 4.875379 16 O 2.729757 4.637536 4.587505 3.979465 5.372443 17 H 1.800786 2.703847 4.658635 5.103468 4.871106 18 H 2.108730 4.212938 3.453397 1.801866 4.597671 19 O 4.624618 5.028996 3.759418 3.667162 4.528300 11 12 13 14 15 11 C 0.000000 12 H 3.442853 0.000000 13 H 2.184291 2.492471 0.000000 14 H 1.088634 4.306044 2.458725 0.000000 15 S 5.276705 4.091107 5.645434 6.237245 0.000000 16 O 5.405838 4.995238 6.277229 6.338211 1.408822 17 H 4.042450 5.606759 5.928378 4.764719 4.653984 18 H 4.913270 3.724064 5.559012 5.994867 3.064138 19 O 5.137006 3.736061 5.075340 5.989795 1.407304 16 17 18 19 16 O 0.000000 17 H 3.754668 0.000000 18 H 3.119121 3.728235 0.000000 19 O 2.629468 5.510339 4.056634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077931 0.6711669 0.5806454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1280901620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 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) = -0.129360685929E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000064834 0.000005915 -0.000130792 2 6 -0.000098970 0.000056425 -0.000023580 3 6 -0.000042413 0.000032688 -0.000039747 4 6 -0.000065558 0.000071736 -0.000009226 5 1 -0.000011510 -0.000020673 0.000029292 6 1 -0.000022930 -0.000000220 -0.000034806 7 6 -0.000170237 0.000016180 0.000141055 8 6 0.000011333 0.000016317 -0.000097454 9 1 -0.000002496 0.000008504 -0.000001860 10 6 -0.000029468 0.000020625 -0.000008181 11 6 -0.000149960 -0.000032559 0.000136409 12 1 0.000001704 0.000024117 -0.000023258 13 1 0.000001814 0.000006604 -0.000003477 14 1 -0.000003018 -0.000009548 0.000030434 15 16 0.000294769 -0.000131793 -0.000010027 16 8 0.000279321 -0.000115944 0.000135990 17 1 -0.000006030 -0.000001791 -0.000006666 18 1 -0.000013009 0.000003706 0.000000513 19 8 0.000091492 0.000049710 -0.000084618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294769 RMS 0.000082657 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051095270 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.03391 # 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 -0.314206 2.222628 0.697470 2 6 0 -1.053422 1.123524 0.472418 3 6 0 -0.659547 -0.223605 0.964134 4 6 0 0.366759 -0.417271 1.811926 5 1 0 -2.616128 2.217013 -0.598322 6 1 0 0.628363 2.216988 1.229196 7 6 0 -2.295760 1.214559 -0.313351 8 6 0 -1.447957 -1.369751 0.480123 9 1 0 0.650457 -1.389748 2.185247 10 6 0 -2.543361 -1.209841 -0.287219 11 6 0 -2.992808 0.121345 -0.677975 12 1 0 -1.100332 -2.359150 0.777834 13 1 0 -3.127274 -2.058535 -0.641445 14 1 0 -3.903385 0.188041 -1.270871 15 16 0 2.272058 -0.399468 -0.433932 16 8 0 2.362514 1.005407 -0.485504 17 1 0 -0.586658 3.205615 0.340764 18 1 0 0.955727 0.385465 2.231700 19 8 0 1.877062 -1.455034 -1.276557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.484840 1.487171 0.000000 4 C 2.945301 2.487016 1.345200 0.000000 5 H 2.641581 2.187293 3.496583 4.652565 0.000000 6 H 1.082220 2.144010 2.772267 2.710596 3.723780 7 C 2.442236 1.472794 2.525367 3.777391 1.090302 8 C 3.773303 2.524309 1.472924 2.444199 3.923333 9 H 4.024092 3.486191 2.137082 1.079613 5.606029 10 C 4.209583 2.870811 2.467245 3.674694 3.441717 11 C 3.671805 2.467586 2.873955 4.216208 2.130741 12 H 4.649424 3.496355 2.188504 2.644352 5.013254 13 H 5.294752 3.958162 3.469081 4.573952 4.306210 14 H 4.571227 3.469361 3.960704 5.301336 2.495212 15 S 3.852820 3.768261 3.252665 2.945226 5.546834 16 O 3.169525 3.549674 3.569983 3.359350 5.125192 17 H 1.080617 2.137828 3.486181 4.024752 2.444987 18 H 2.709569 2.770647 2.141682 1.080500 4.911389 19 O 4.714195 4.277337 3.601597 3.591196 5.842319 6 7 8 9 10 6 H 0.000000 7 C 3.454679 0.000000 8 C 4.211521 2.833201 0.000000 9 H 3.731362 4.658927 2.703921 0.000000 10 C 4.909430 2.437152 1.346958 4.043010 0.000000 11 C 4.598032 1.346827 2.439493 4.873892 1.458338 12 H 4.912550 3.923153 1.090131 2.446593 2.130160 13 H 5.990342 3.392964 2.133646 4.765366 1.089363 14 H 5.559109 2.134254 3.394381 5.930569 2.184333 15 S 3.509070 4.846090 3.951640 3.235790 4.885334 16 O 2.723124 4.666144 4.592766 3.975024 5.386488 17 H 1.800825 2.704293 4.657814 5.103914 4.870247 18 H 2.113447 4.211514 3.453477 1.801868 4.597127 19 O 4.617552 5.046478 3.761509 3.673269 4.536414 11 12 13 14 15 11 C 0.000000 12 H 3.442920 0.000000 13 H 2.184329 2.492632 0.000000 14 H 1.088634 4.306097 2.458786 0.000000 15 S 5.296189 4.084329 5.652287 6.259531 0.000000 16 O 5.431214 4.990748 6.288865 6.367604 1.408729 17 H 4.042290 5.605489 5.927119 4.764850 4.665730 18 H 4.911914 3.724784 5.558686 5.993158 3.074807 19 O 5.153533 3.728650 5.080449 6.009434 1.407216 16 17 18 19 16 O 0.000000 17 H 3.771107 0.000000 18 H 3.121950 3.729322 0.000000 19 O 2.629676 5.514281 4.067451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115241 0.6676283 0.5774085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376005968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 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) = -0.129782555724E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050504 -0.000010407 -0.000144608 2 6 -0.000086016 0.000059256 -0.000030300 3 6 -0.000038149 0.000027721 -0.000042679 4 6 -0.000060973 0.000062343 -0.000013736 5 1 -0.000008965 -0.000020999 0.000029395 6 1 -0.000025529 -0.000002405 -0.000038147 7 6 -0.000155207 0.000017116 0.000140838 8 6 0.000004457 0.000014027 -0.000098043 9 1 -0.000002472 0.000007366 -0.000002056 10 6 -0.000032118 0.000023036 -0.000002748 11 6 -0.000146766 -0.000031726 0.000138256 12 1 0.000000162 0.000024389 -0.000023322 13 1 0.000000656 0.000006465 -0.000002920 14 1 -0.000000566 -0.000009543 0.000032073 15 16 0.000278164 -0.000117801 0.000000943 16 8 0.000248385 -0.000104995 0.000142937 17 1 -0.000004185 -0.000002442 -0.000008131 18 1 -0.000012131 0.000002911 -0.000000105 19 8 0.000091758 0.000055689 -0.000077647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278164 RMS 0.000078649 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058120715 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29953 # 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 -0.316723 2.223855 0.685986 2 6 0 -1.059434 1.125249 0.470536 3 6 0 -0.662162 -0.221419 0.960830 4 6 0 0.362467 -0.413053 1.810973 5 1 0 -2.635750 2.218047 -0.580958 6 1 0 0.631665 2.217920 1.207427 7 6 0 -2.309117 1.215489 -0.303682 8 6 0 -1.446533 -1.368958 0.473482 9 1 0 0.648312 -1.385083 2.183743 10 6 0 -2.546500 -1.210069 -0.287511 11 6 0 -3.004691 0.121205 -0.667916 12 1 0 -1.092368 -2.358228 0.763747 13 1 0 -3.127878 -2.059555 -0.643958 14 1 0 -3.920441 0.187000 -1.252887 15 16 0 2.279967 -0.403057 -0.433402 16 8 0 2.376186 1.001627 -0.477022 17 1 0 -0.591899 3.206596 0.330757 18 1 0 0.948012 0.391009 2.232992 19 8 0 1.881975 -1.452874 -1.281642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.484800 1.487187 0.000000 4 C 2.946215 2.486955 1.345114 0.000000 5 H 2.642549 2.187377 3.496163 4.651164 0.000000 6 H 1.082301 2.144004 2.772214 2.712702 3.724824 7 C 2.442515 1.472842 2.525105 3.776410 1.090273 8 C 3.772259 2.524068 1.472953 2.444405 3.923351 9 H 4.024799 3.486150 2.137048 1.079587 5.604568 10 C 4.208496 2.870489 2.467086 3.674365 3.441810 11 C 3.671425 2.467428 2.873612 4.215219 2.130827 12 H 4.647920 3.495950 2.188578 2.645172 5.013238 13 H 5.293293 3.957718 3.468984 4.573857 4.306279 14 H 4.571082 3.469274 3.960269 5.300057 2.495410 15 S 3.859597 3.782118 3.260827 2.951969 5.572812 16 O 3.177764 3.566039 3.576984 3.360254 5.158486 17 H 1.080596 2.137787 3.486146 4.025384 2.446585 18 H 2.711477 2.770415 2.141524 1.080499 4.909148 19 O 4.714252 4.285876 3.608018 3.599222 5.863144 6 7 8 9 10 6 H 0.000000 7 C 3.454926 0.000000 8 C 4.209901 2.833267 0.000000 9 H 3.732975 4.657965 2.704371 0.000000 10 C 4.907818 2.437200 1.346953 4.042839 0.000000 11 C 4.597413 1.346828 2.439515 4.872914 1.458403 12 H 4.910221 3.923179 1.090111 2.448135 2.130237 13 H 5.988203 3.392944 2.133664 4.765545 1.089349 14 H 5.558727 2.134279 3.394345 5.929197 2.184369 15 S 3.504103 4.867875 3.955022 3.236683 4.895644 16 O 2.712949 4.693383 4.597424 3.970089 5.400032 17 H 1.800872 2.704784 4.656873 5.104429 4.869255 18 H 2.118835 4.209913 3.453578 1.801874 4.596520 19 O 4.607979 5.063775 3.763837 3.679050 4.545178 11 12 13 14 15 11 C 0.000000 12 H 3.442997 0.000000 13 H 2.184368 2.492818 0.000000 14 H 1.088632 4.306158 2.458853 0.000000 15 S 5.315774 4.077806 5.659780 6.282100 0.000000 16 O 5.455769 4.985880 6.300272 6.396334 1.408651 17 H 4.042097 5.604036 5.925673 4.764985 4.675590 18 H 4.910389 3.725606 5.558326 5.991228 3.084526 19 O 5.170482 3.721559 5.086584 6.029763 1.407133 16 17 18 19 16 O 0.000000 17 H 3.784695 0.000000 18 H 3.123574 3.730597 0.000000 19 O 2.629873 5.516388 4.077357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158293 0.6642245 0.5743026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656789030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 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) = -0.130188182132E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000038659 -0.000026385 -0.000157372 2 6 -0.000073821 0.000062823 -0.000036450 3 6 -0.000034481 0.000023430 -0.000045496 4 6 -0.000056680 0.000053734 -0.000018081 5 1 -0.000006691 -0.000020979 0.000029374 6 1 -0.000028267 -0.000004534 -0.000041149 7 6 -0.000141212 0.000018023 0.000140735 8 6 -0.000002479 0.000011900 -0.000098572 9 1 -0.000002451 0.000006290 -0.000002247 10 6 -0.000034640 0.000024852 0.000002676 11 6 -0.000143953 -0.000030364 0.000140081 12 1 -0.000001244 0.000024305 -0.000023266 13 1 -0.000000418 0.000006202 -0.000002349 14 1 0.000001785 -0.000009418 0.000033591 15 16 0.000263996 -0.000105134 0.000010809 16 8 0.000220657 -0.000095090 0.000149543 17 1 -0.000002617 -0.000003103 -0.000009502 18 1 -0.000011222 0.000002311 -0.000000670 19 8 0.000092399 0.000061138 -0.000071656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263996 RMS 0.000075610 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 31 Maximum DWI gradient std dev = 0.064834680 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56515 # 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 -0.318178 2.224483 0.673231 2 6 0 -1.064899 1.126677 0.468163 3 6 0 -0.664598 -0.219564 0.957205 4 6 0 0.358366 -0.409363 1.809626 5 1 0 -2.654761 2.219090 -0.563327 6 1 0 0.636212 2.217943 1.183790 7 6 0 -2.322133 1.216403 -0.293881 8 6 0 -1.445375 -1.368269 0.466755 9 1 0 0.646114 -1.380982 2.181931 10 6 0 -2.550079 -1.210154 -0.287502 11 6 0 -3.016706 0.121234 -0.657371 12 1 0 -1.084875 -2.357419 0.749444 13 1 0 -3.129300 -2.060241 -0.645982 14 1 0 -3.937788 0.186294 -1.233986 15 16 0 2.287735 -0.406340 -0.432573 16 8 0 2.388719 0.998182 -0.467890 17 1 0 -0.595777 3.206994 0.319316 18 1 0 0.940669 0.395906 2.233824 19 8 0 1.887075 -1.450351 -1.286576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947244 2.486890 1.345028 0.000000 5 H 2.643620 2.187465 3.495683 4.649581 0.000000 6 H 1.082393 2.144006 2.772163 2.715070 3.725980 7 C 2.442819 1.472889 2.524805 3.775306 1.090240 8 C 3.771083 2.523790 1.472982 2.444644 3.923369 9 H 4.025594 3.486103 2.137010 1.079562 5.602922 10 C 4.207270 2.870117 2.466902 3.673999 3.441911 11 C 3.670996 2.467244 2.873223 4.214110 2.130926 12 H 4.646230 3.495488 2.188657 2.646102 5.013216 13 H 5.291652 3.957211 3.468869 4.573754 4.306354 14 H 4.570915 3.469168 3.959774 5.298615 2.495636 15 S 3.864559 3.794946 3.268430 2.958029 5.598057 16 O 3.183279 3.580528 3.582812 3.360148 5.190031 17 H 1.080576 2.137744 3.486107 4.026096 2.448353 18 H 2.713639 2.770178 2.141365 1.080499 4.906646 19 O 4.712578 4.293521 3.613921 3.606532 5.883550 6 7 8 9 10 6 H 0.000000 7 C 3.455199 0.000000 8 C 4.208094 2.833337 0.000000 9 H 3.734788 4.656881 2.704868 0.000000 10 C 4.906017 2.437249 1.346950 4.042639 0.000000 11 C 4.596724 1.346830 2.439541 4.871810 1.458472 12 H 4.907619 3.923205 1.090087 2.449851 2.130327 13 H 5.985816 3.392917 2.133685 4.765735 1.089335 14 H 5.558301 2.134306 3.394305 5.927647 2.184408 15 S 3.496715 4.889112 3.958561 3.237357 4.906282 16 O 2.699471 4.719113 4.601513 3.964674 5.413041 17 H 1.800926 2.705322 4.655812 5.105012 4.868134 18 H 2.124872 4.208133 3.453701 1.801884 4.595850 19 O 4.596057 5.080793 3.766448 3.684472 4.554578 11 12 13 14 15 11 C 0.000000 12 H 3.443083 0.000000 13 H 2.184408 2.493031 0.000000 14 H 1.088627 4.306226 2.458927 0.000000 15 S 5.335350 4.071654 5.667909 6.304809 0.000000 16 O 5.479376 4.980744 6.311434 6.424232 1.408590 17 H 4.041872 5.602403 5.924044 4.765124 4.683606 18 H 4.908694 3.726528 5.557930 5.989072 3.093195 19 O 5.187759 3.714920 5.093755 6.050653 1.407056 16 17 18 19 16 O 0.000000 17 H 3.795492 0.000000 18 H 3.123914 3.732054 0.000000 19 O 2.630058 5.516729 4.086265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206729 0.6609630 0.5713369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6123173969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 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) = -0.130581780667E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 -0.000029087 -0.000041486 -0.000168850 2 6 -0.000062512 0.000066526 -0.000042065 3 6 -0.000031379 0.000019736 -0.000048266 4 6 -0.000052473 0.000045823 -0.000022434 5 1 -0.000004717 -0.000020608 0.000029167 6 1 -0.000030881 -0.000006526 -0.000043635 7 6 -0.000128349 0.000018764 0.000140435 8 6 -0.000009388 0.000009973 -0.000098862 9 1 -0.000002423 0.000005298 -0.000002452 10 6 -0.000037104 0.000026078 0.000008109 11 6 -0.000141419 -0.000028390 0.000141815 12 1 -0.000002489 0.000023853 -0.000023068 13 1 -0.000001399 0.000005845 -0.000001750 14 1 0.000003950 -0.000009153 0.000034900 15 16 0.000252015 -0.000093549 0.000019727 16 8 0.000195890 -0.000086363 0.000155725 17 1 -0.000001321 -0.000003757 -0.000010756 18 1 -0.000010266 0.000001875 -0.000001202 19 8 0.000093352 0.000066060 -0.000066538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252015 RMS 0.000073386 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070759390 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83077 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83077 2 -0.00761 -9.56515 3 -0.00757 -9.29953 4 -0.00753 -9.03391 5 -0.00748 -8.76830 6 -0.00744 -8.50267 7 -0.00739 -8.23703 8 -0.00733 -7.97138 9 -0.00727 -7.70571 10 -0.00721 -7.44003 11 -0.00714 -7.17433 12 -0.00706 -6.90863 13 -0.00698 -6.64292 14 -0.00689 -6.37720 15 -0.00679 -6.11148 16 -0.00667 -5.84576 17 -0.00655 -5.58004 18 -0.00642 -5.31431 19 -0.00627 -5.04859 20 -0.00611 -4.78287 21 -0.00594 -4.51715 22 -0.00574 -4.25143 23 -0.00553 -3.98570 24 -0.00529 -3.71998 25 -0.00503 -3.45426 26 -0.00474 -3.18854 27 -0.00442 -2.92281 28 -0.00407 -2.65709 29 -0.00369 -2.39137 30 -0.00327 -2.12565 31 -0.00282 -1.85993 32 -0.00235 -1.59421 33 -0.00185 -1.32849 34 -0.00135 -1.06277 35 -0.00087 -0.79706 36 -0.00044 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00206 0.79699 42 -0.00414 1.06269 43 -0.00720 1.32841 44 -0.01124 1.59413 45 -0.01619 1.85986 46 -0.02183 2.12560 47 -0.02790 2.39133 48 -0.03410 2.65706 49 -0.04013 2.92277 50 -0.04569 3.18844 51 -0.05051 3.45398 52 -0.05442 3.71915 53 -0.05740 3.98368 54 -0.05962 4.24801 55 -0.06130 4.51251 56 -0.06261 4.77704 57 -0.06369 5.04197 58 -0.06461 5.30726 59 -0.06542 5.57273 60 -0.06613 5.83825 61 -0.06676 6.10381 62 -0.06732 6.36938 63 -0.06783 6.63496 64 -0.06828 6.90057 65 -0.06869 7.16620 66 -0.06907 7.43185 67 -0.06940 7.69753 68 -0.06971 7.96322 69 -0.06999 8.22893 70 -0.07024 8.49466 71 -0.07047 8.76038 72 -0.07067 9.02612 73 -0.07085 9.29186 74 -0.07101 9.55761 75 -0.07115 9.82336 76 -0.07127 10.08910 77 -0.07138 10.35485 78 -0.07147 10.62059 79 -0.07155 10.88632 80 -0.07161 11.15205 81 -0.07167 11.41778 82 -0.07172 11.68351 83 -0.07176 11.94924 84 -0.07180 12.21497 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318178 2.224483 0.673231 2 6 0 -1.064899 1.126677 0.468163 3 6 0 -0.664598 -0.219564 0.957205 4 6 0 0.358366 -0.409363 1.809626 5 1 0 -2.654761 2.219090 -0.563327 6 1 0 0.636212 2.217943 1.183790 7 6 0 -2.322133 1.216403 -0.293881 8 6 0 -1.445375 -1.368269 0.466755 9 1 0 0.646114 -1.380982 2.181931 10 6 0 -2.550079 -1.210154 -0.287502 11 6 0 -3.016706 0.121234 -0.657371 12 1 0 -1.084875 -2.357419 0.749444 13 1 0 -3.129300 -2.060241 -0.645982 14 1 0 -3.937788 0.186294 -1.233986 15 16 0 2.287735 -0.406340 -0.432573 16 8 0 2.388719 0.998182 -0.467890 17 1 0 -0.595777 3.206994 0.319316 18 1 0 0.940669 0.395906 2.233824 19 8 0 1.887075 -1.450351 -1.286576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947244 2.486890 1.345028 0.000000 5 H 2.643620 2.187465 3.495683 4.649581 0.000000 6 H 1.082393 2.144006 2.772163 2.715070 3.725980 7 C 2.442819 1.472889 2.524805 3.775306 1.090240 8 C 3.771083 2.523790 1.472982 2.444644 3.923369 9 H 4.025594 3.486103 2.137010 1.079562 5.602922 10 C 4.207270 2.870117 2.466902 3.673999 3.441911 11 C 3.670996 2.467244 2.873223 4.214110 2.130926 12 H 4.646230 3.495488 2.188657 2.646102 5.013216 13 H 5.291652 3.957211 3.468869 4.573754 4.306354 14 H 4.570915 3.469168 3.959774 5.298615 2.495636 15 S 3.864559 3.794946 3.268430 2.958029 5.598057 16 O 3.183279 3.580528 3.582812 3.360148 5.190031 17 H 1.080576 2.137744 3.486107 4.026096 2.448353 18 H 2.713639 2.770178 2.141365 1.080499 4.906646 19 O 4.712578 4.293521 3.613921 3.606532 5.883550 6 7 8 9 10 6 H 0.000000 7 C 3.455199 0.000000 8 C 4.208094 2.833337 0.000000 9 H 3.734788 4.656881 2.704868 0.000000 10 C 4.906017 2.437249 1.346950 4.042639 0.000000 11 C 4.596724 1.346830 2.439541 4.871810 1.458472 12 H 4.907619 3.923205 1.090087 2.449851 2.130327 13 H 5.985816 3.392917 2.133685 4.765735 1.089335 14 H 5.558301 2.134306 3.394305 5.927647 2.184408 15 S 3.496715 4.889112 3.958561 3.237357 4.906282 16 O 2.699471 4.719113 4.601513 3.964674 5.413041 17 H 1.800926 2.705322 4.655812 5.105012 4.868134 18 H 2.124872 4.208133 3.453701 1.801884 4.595850 19 O 4.596057 5.080793 3.766448 3.684472 4.554578 11 12 13 14 15 11 C 0.000000 12 H 3.443083 0.000000 13 H 2.184408 2.493031 0.000000 14 H 1.088627 4.306226 2.458927 0.000000 15 S 5.335350 4.071654 5.667909 6.304809 0.000000 16 O 5.479376 4.980744 6.311434 6.424232 1.408590 17 H 4.041872 5.602403 5.924044 4.765124 4.683606 18 H 4.908694 3.726528 5.557930 5.989072 3.093195 19 O 5.187759 3.714920 5.093755 6.050653 1.407056 16 17 18 19 16 O 0.000000 17 H 3.795492 0.000000 18 H 3.123914 3.732054 0.000000 19 O 2.630058 5.516729 4.086265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206729 0.6609630 0.5713369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.984097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.428340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849569 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834800 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148146 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839113 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.110234 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843951 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855093 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582264 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.571775 Mulliken charges: 1 1 C -0.317294 2 C 0.015903 3 C 0.098516 4 C -0.428340 5 H 0.150431 6 H 0.165200 7 C -0.148146 8 C -0.194933 9 H 0.160887 10 C -0.110234 11 C -0.155991 12 H 0.156049 13 H 0.146371 14 H 0.149115 15 S 1.144907 16 O -0.582264 17 H 0.156076 18 H 0.165521 19 O -0.571775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003982 2 C 0.015903 3 C 0.098516 4 C -0.101932 7 C 0.002285 8 C -0.038884 10 C 0.036137 11 C -0.006876 15 S 1.144907 16 O -0.582264 19 O -0.571775 APT charges: 1 1 C -0.317294 2 C 0.015903 3 C 0.098516 4 C -0.428340 5 H 0.150431 6 H 0.165200 7 C -0.148146 8 C -0.194933 9 H 0.160887 10 C -0.110234 11 C -0.155991 12 H 0.156049 13 H 0.146371 14 H 0.149115 15 S 1.144907 16 O -0.582264 17 H 0.156076 18 H 0.165521 19 O -0.571775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003982 2 C 0.015903 3 C 0.098516 4 C -0.101932 7 C 0.002285 8 C -0.038884 10 C 0.036137 11 C -0.006876 15 S 1.144907 16 O -0.582264 19 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4870 Tot= 1.5155 N-N= 3.286123173969D+02 E-N=-5.858649184715D+02 KE=-3.419244249615D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.858 120.051 34.989 10.025 44.918 This type of calculation cannot be archived. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 11 minutes 12.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 17:14:38 2017.