Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040008/Gau-38353.inp" -scrdir="/home/scan-user-1/run/10040008/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 38356. 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 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416693.cx1/rwf --------------------------------------------------- # irc=(maxpoints=25,calcall) rpm6 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=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=2,116=1,140=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=25,44=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=2,116=1,135=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=25,44=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 -3.01089 0.27114 -0.59261 C -2.13082 1.19719 -0.14345 C -0.88554 0.81565 0.5135 C -0.58453 -0.60618 0.64634 C -1.56514 -1.55533 0.1245 C -2.71855 -1.13996 -0.45098 H -0.06711 2.80547 0.5633 H -3.94816 0.55225 -1.0675 H -2.3285 2.26464 -0.24819 C 0.04257 1.76616 0.8504 C 0.63168 -1.04378 1.10604 H -1.33603 -2.61441 0.23555 H -3.45743 -1.84953 -0.82382 H 1.24699 -0.46798 1.78961 H 0.86714 1.59377 1.53246 H 0.88995 -2.09491 1.12637 S 1.98397 -0.16866 -0.60365 O 1.45969 1.18647 -0.55404 O 3.25492 -0.65148 -0.16745 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 = 25 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 -3.010885 0.271142 -0.592610 2 6 0 -2.130817 1.197191 -0.143451 3 6 0 -0.885544 0.815645 0.513498 4 6 0 -0.584526 -0.606177 0.646343 5 6 0 -1.565144 -1.555334 0.124502 6 6 0 -2.718548 -1.139956 -0.450980 7 1 0 -0.067109 2.805469 0.563296 8 1 0 -3.948158 0.552245 -1.067504 9 1 0 -2.328497 2.264638 -0.248192 10 6 0 0.042568 1.766162 0.850397 11 6 0 0.631678 -1.043778 1.106044 12 1 0 -1.336029 -2.614413 0.235548 13 1 0 -3.457430 -1.849529 -0.823822 14 1 0 1.246994 -0.467979 1.789605 15 1 0 0.867144 1.593766 1.532458 16 1 0 0.889949 -2.094915 1.126367 17 16 0 1.983972 -0.168660 -0.603648 18 8 0 1.459690 1.186470 -0.554037 19 8 0 3.254922 -0.651481 -0.167445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354190 0.000000 3 C 2.457037 1.458720 0.000000 4 C 2.862151 2.503383 1.459396 0.000000 5 C 2.437300 2.822796 2.496941 1.461105 0.000000 6 C 1.448005 2.429456 2.848596 2.458269 1.354274 7 H 4.052746 2.710155 2.152142 3.451658 4.631766 8 H 1.087669 2.138354 3.456668 3.948827 3.397282 9 H 2.135018 1.090638 2.182170 3.476091 3.913284 10 C 3.693363 2.456637 1.370538 2.462291 3.760851 11 C 4.228795 3.770220 2.471948 1.371850 2.459907 12 H 3.437647 3.911988 3.470661 2.183236 1.089254 13 H 2.179474 3.391948 3.937788 3.458451 2.136964 14 H 4.934651 4.233096 2.797116 2.163472 3.444275 15 H 4.615664 3.457414 2.171559 2.780700 4.220805 16 H 4.875409 4.644936 3.464007 2.149614 2.705986 17 S 5.014194 4.359910 3.232800 2.889824 3.879342 18 O 4.563480 3.613923 2.603318 2.972089 4.138541 19 O 6.347624 5.694238 4.445177 3.925005 4.912761 6 7 8 9 10 6 C 0.000000 7 H 4.860583 0.000000 8 H 2.180731 4.774837 0.000000 9 H 3.432859 2.462699 2.495368 0.000000 10 C 4.214601 1.083797 4.591060 2.660324 0.000000 11 C 3.695617 3.949631 5.314743 4.641358 2.882389 12 H 2.134644 5.576083 4.306842 5.002413 4.633358 13 H 1.090161 5.923460 2.463476 4.304905 5.303416 14 H 4.604052 3.734456 6.016106 4.940035 2.706315 15 H 4.925896 1.811168 5.570611 3.719261 1.083906 16 H 4.052311 5.024617 5.935302 5.590484 3.962591 17 S 4.804208 3.796595 5.993749 4.964341 3.102714 18 O 4.783362 2.490122 5.469068 3.950487 2.077670 19 O 6.000112 4.849781 7.358222 6.299590 4.147315 11 12 13 14 15 11 C 0.000000 12 H 2.663931 0.000000 13 H 4.592866 2.491517 0.000000 14 H 1.085087 3.700578 5.556104 0.000000 15 H 2.682147 4.923892 6.009183 2.112156 0.000000 16 H 1.082592 2.453246 4.771075 1.792843 3.711037 17 S 2.348952 4.208131 5.699355 2.521981 2.986034 18 O 2.900944 4.783952 5.785166 2.876647 2.206912 19 O 2.942292 5.009225 6.849950 2.809892 3.692193 16 17 18 19 16 H 0.000000 17 S 2.810747 0.000000 18 O 3.730395 1.453860 0.000000 19 O 3.057867 1.427832 2.598148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113856 0.6908380 0.5919062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3135888182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773568643E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16877 -1.10167 -1.08058 -1.01844 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02283 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29990 0.33111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852240 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821410 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852371 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801802 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638858 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633192 Mulliken charges: 1 1 C -0.221133 2 C -0.069795 3 C -0.142538 4 C 0.204533 5 C -0.259803 6 C -0.055093 7 H 0.147760 8 H 0.154487 9 H 0.143322 10 C -0.089198 11 C -0.543465 12 H 0.160588 13 H 0.141274 14 H 0.178590 15 H 0.147629 16 H 0.176695 17 S 1.198198 18 O -0.638858 19 O -0.633192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066646 2 C 0.073527 3 C -0.142538 4 C 0.204533 5 C -0.099216 6 C 0.086182 10 C 0.206190 11 C -0.188181 17 S 1.198198 18 O -0.638858 19 O -0.633192 APT charges: 1 1 C -0.221133 2 C -0.069795 3 C -0.142538 4 C 0.204533 5 C -0.259803 6 C -0.055093 7 H 0.147760 8 H 0.154487 9 H 0.143322 10 C -0.089198 11 C -0.543465 12 H 0.160588 13 H 0.141274 14 H 0.178590 15 H 0.147629 16 H 0.176695 17 S 1.198198 18 O -0.638858 19 O -0.633192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066646 2 C 0.073527 3 C -0.142538 4 C 0.204533 5 C -0.099216 6 C 0.086182 10 C 0.206190 11 C -0.188181 17 S 1.198198 18 O -0.638858 19 O -0.633192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5585 Z= -0.3804 Tot= 2.9013 N-N= 3.373135888182D+02 E-N=-6.031438746537D+02 KE=-3.430472451269D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.254 -14.935 106.603 18.815 -1.838 37.917 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014019 0.000010099 0.000010569 2 6 -0.000007853 -0.000016811 -0.000007504 3 6 0.000008041 0.000000723 0.000008505 4 6 0.000009898 0.000004931 0.000004050 5 6 -0.000015662 0.000008709 -0.000010631 6 6 0.000019210 -0.000001523 0.000006129 7 1 -0.000002781 0.000001737 0.000014688 8 1 0.000002714 0.000000137 -0.000003935 9 1 -0.000001637 -0.000000791 0.000002628 10 6 -0.000002164 0.000004307 -0.000024730 11 6 -0.000005410 -0.000006099 0.000017020 12 1 -0.000004326 0.000000292 0.000009059 13 1 0.000000653 0.000000343 0.000000349 14 1 -0.000002815 0.000007878 -0.000013663 15 1 -0.000010343 -0.000012559 0.000006694 16 1 -0.000005990 -0.000003959 -0.000010370 17 16 0.000002264 -0.000031512 -0.000005038 18 8 -0.000033238 0.000054813 -0.000014823 19 8 0.000035420 -0.000020713 0.000011003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054813 RMS 0.000013995 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 0.2693 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 -3.058806 0.272762 -0.575384 2 6 0 -2.181188 1.198707 -0.125881 3 6 0 -0.934385 0.819919 0.535032 4 6 0 -0.631912 -0.606362 0.667648 5 6 0 -1.613630 -1.555174 0.141469 6 6 0 -2.765756 -1.140092 -0.433456 7 1 0 -0.135300 2.813867 0.606643 8 1 0 -3.995972 0.552017 -1.051751 9 1 0 -2.378750 2.266205 -0.230982 10 6 0 -0.021360 1.772782 0.884149 11 6 0 0.573536 -1.046705 1.138501 12 1 0 -1.383823 -2.614225 0.252247 13 1 0 -3.505161 -1.848677 -0.806985 14 1 0 1.201470 -0.463867 1.804306 15 1 0 0.820832 1.596933 1.543306 16 1 0 0.834820 -2.096917 1.158270 17 16 0 1.942538 -0.165678 -0.591488 18 8 0 1.424565 1.184630 -0.548374 19 8 0 3.208393 -0.653207 -0.150256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352642 0.000000 3 C 2.458774 1.461097 0.000000 4 C 2.864926 2.507632 1.464020 0.000000 5 C 2.437983 2.824440 2.501466 1.463174 0.000000 6 C 1.449889 2.430289 2.851935 2.459794 1.352859 7 H 4.049850 2.707580 2.149300 3.456633 4.635770 8 H 1.087745 2.137495 3.458752 3.951591 3.396996 9 H 2.134222 1.090701 2.182822 3.480032 3.914980 10 C 3.688682 2.452463 1.365080 2.465760 3.763268 11 C 4.227565 3.772140 2.474325 1.367008 2.456891 12 H 3.438784 3.913722 3.474954 2.183905 1.089344 13 H 2.180224 3.391660 3.940977 3.460267 2.136258 14 H 4.935129 4.234637 2.796612 2.161848 3.446849 15 H 4.614527 3.457873 2.168214 2.780602 4.222266 16 H 4.876603 4.648278 3.467917 2.147969 2.705971 17 S 5.020550 4.368460 3.243013 2.899555 3.887706 18 O 4.575243 3.630448 2.621341 2.985877 4.148861 19 O 6.349483 5.698926 4.449981 3.926717 4.914322 6 7 8 9 10 6 C 0.000000 7 H 4.861573 0.000000 8 H 2.181502 4.771899 0.000000 9 H 3.434185 2.456546 2.495498 0.000000 10 C 4.213386 1.083444 4.586449 2.654105 0.000000 11 C 3.691971 3.960976 5.313523 4.644013 2.892767 12 H 2.133776 5.581091 4.306834 5.004197 4.636963 13 H 1.090108 5.923987 2.462547 4.304978 5.302053 14 H 4.604752 3.736963 6.016850 4.941019 2.710092 15 H 4.925698 1.808992 5.570257 3.719321 1.083834 16 H 4.051328 5.035993 5.936127 5.594094 3.972752 17 S 4.810664 3.824999 5.999402 4.971675 3.129221 18 O 4.793363 2.534099 5.480494 3.966831 2.118666 19 O 6.000644 4.875837 7.359901 6.304416 4.169739 11 12 13 14 15 11 C 0.000000 12 H 2.659665 0.000000 13 H 4.589537 2.491608 0.000000 14 H 1.085033 3.703602 5.557780 0.000000 15 H 2.685859 4.925564 6.009185 2.111848 0.000000 16 H 1.082408 2.451705 4.770669 1.794059 3.713890 17 S 2.375550 4.215678 5.705817 2.525455 2.987033 18 O 2.923808 4.791590 5.793965 2.881392 2.215765 19 O 2.959427 5.009595 6.850712 2.807828 3.692117 16 17 18 19 16 H 0.000000 17 S 2.831674 0.000000 18 O 3.745529 1.446888 0.000000 19 O 3.070894 1.426450 2.591947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974405 0.6881802 0.5904860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9604131204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090162 0.002167 0.034674 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387200895426E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076403 -0.000119808 -0.000114754 2 6 -0.000133316 0.000064606 0.000052569 3 6 -0.000476697 -0.000070971 0.000217702 4 6 -0.000377121 0.000077855 0.000139509 5 6 0.000040376 -0.000044771 -0.000027066 6 6 -0.000058481 0.000007335 -0.000117709 7 1 -0.000209813 0.000051566 0.000280764 8 1 0.000003900 -0.000011994 -0.000028780 9 1 -0.000024293 0.000001527 -0.000009069 10 6 -0.000922091 0.000630349 0.001379317 11 6 -0.000573558 -0.000332392 0.001397761 12 1 -0.000004828 -0.000006936 -0.000007510 13 1 0.000002275 -0.000000953 -0.000015283 14 1 -0.000083631 -0.000053876 -0.000033032 15 1 -0.000174758 0.000077139 -0.000065846 16 1 -0.000094014 -0.000037224 0.000146065 17 16 0.001739778 -0.000012783 -0.001571576 18 8 0.001227124 0.000221681 -0.001519387 19 8 0.000195551 -0.000440351 -0.000103676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739778 RMS 0.000527900 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 = 0.000003286 at pt 18 Maximum DWI gradient std dev = 0.070742560 at pt 20 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.26911 # 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 -3.059371 0.272824 -0.576693 2 6 0 -2.184252 1.198984 -0.125960 3 6 0 -0.936634 0.822500 0.538512 4 6 0 -0.632692 -0.607152 0.670727 5 6 0 -1.614540 -1.555881 0.140515 6 6 0 -2.765587 -1.141184 -0.434547 7 1 0 -0.157783 2.821186 0.634715 8 1 0 -3.995976 0.550560 -1.055209 9 1 0 -2.381992 2.266443 -0.231585 10 6 0 -0.036557 1.777860 0.899418 11 6 0 0.563263 -1.049994 1.153247 12 1 0 -1.384036 -2.614896 0.250880 13 1 0 -3.504935 -1.849176 -0.809166 14 1 0 1.201201 -0.461434 1.803602 15 1 0 0.819608 1.599703 1.538835 16 1 0 0.825549 -2.099746 1.174639 17 16 0 1.949398 -0.164088 -0.598074 18 8 0 1.436332 1.183154 -0.561055 19 8 0 3.209873 -0.656958 -0.151269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351579 0.000000 3 C 2.460049 1.462811 0.000000 4 C 2.866914 2.510813 1.467572 0.000000 5 C 2.438461 2.825750 2.504926 1.464663 0.000000 6 C 1.451183 2.430959 2.854464 2.460907 1.351880 7 H 4.047329 2.704948 2.147234 3.461263 4.639515 8 H 1.087815 2.136890 3.460270 3.953585 3.396776 9 H 2.133649 1.090746 2.183365 3.483069 3.916326 10 C 3.685301 2.449304 1.361288 2.469000 3.765607 11 C 4.226822 3.774005 2.476656 1.363540 2.454460 12 H 3.439557 3.915103 3.478302 2.184450 1.089415 13 H 2.180701 3.391497 3.943382 3.461573 2.135769 14 H 4.935323 4.235740 2.796297 2.160509 3.448488 15 H 4.613301 3.457643 2.165427 2.780826 4.223516 16 H 4.877382 4.651030 3.471234 2.146678 2.705408 17 S 5.027834 4.378118 3.254898 2.910901 3.896698 18 O 4.586970 3.646667 2.640092 3.000557 4.159608 19 O 6.352079 5.704537 4.456245 3.929817 4.916113 6 7 8 9 10 6 C 0.000000 7 H 4.862545 0.000000 8 H 2.181989 4.768995 0.000000 9 H 3.435151 2.450575 2.495507 0.000000 10 C 4.212824 1.083187 4.582993 2.649329 0.000000 11 C 3.689261 3.971753 5.312788 4.646616 2.901891 12 H 2.133148 5.585876 4.306763 5.005613 4.640323 13 H 1.090059 5.924568 2.461786 4.304989 5.301348 14 H 4.605082 3.740151 6.017273 4.941920 2.713675 15 H 4.925476 1.806861 5.569525 3.718759 1.083334 16 H 4.050257 5.047180 5.936619 5.597266 3.981808 17 S 4.817940 3.856403 6.005594 4.980234 3.155576 18 O 4.803611 2.579576 5.491296 3.982670 2.157790 19 O 6.001737 4.904729 7.362029 6.310442 4.191848 11 12 13 14 15 11 C 0.000000 12 H 2.656154 0.000000 13 H 4.586937 2.491634 0.000000 14 H 1.084587 3.705643 5.558786 0.000000 15 H 2.689849 4.927242 6.009122 2.112818 0.000000 16 H 1.082233 2.449689 4.769838 1.794651 3.717337 17 S 2.402773 4.223619 5.712602 2.533034 2.992284 18 O 2.947546 4.799885 5.802819 2.889906 2.227868 19 O 2.976707 5.009915 6.851486 2.809718 3.696260 16 17 18 19 16 H 0.000000 17 S 2.855226 0.000000 18 O 3.763392 1.442106 0.000000 19 O 3.086207 1.425255 2.588317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829769 0.6852791 0.5889351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5779364034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000383 0.000088 0.000341 Rot= 1.000000 -0.000052 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422950086863E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117200 -0.000099442 -0.000193195 2 6 -0.000332251 0.000067382 0.000062032 3 6 -0.000534892 0.000120635 0.000424604 4 6 -0.000354569 0.000024902 0.000339842 5 6 -0.000025646 -0.000080665 -0.000080308 6 6 -0.000043905 -0.000073423 -0.000187402 7 1 -0.000285161 0.000045739 0.000369619 8 1 0.000001565 -0.000018432 -0.000039576 9 1 -0.000038510 0.000001875 -0.000009401 10 6 -0.001750104 0.000804006 0.002085860 11 6 -0.001163117 -0.000417323 0.002060201 12 1 0.000000140 -0.000008003 -0.000022380 13 1 0.000004166 -0.000005066 -0.000028113 14 1 -0.000066124 -0.000029231 -0.000002158 15 1 -0.000129305 0.000087482 -0.000062381 16 1 -0.000125208 -0.000038414 0.000224595 17 16 0.002649623 0.000341057 -0.002447294 18 8 0.002051746 -0.000010428 -0.002303755 19 8 0.000258755 -0.000712651 -0.000190790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649623 RMS 0.000820467 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 = 0.000002062 at pt 14 Maximum DWI gradient std dev = 0.038911395 at pt 25 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53822 # 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 -3.060100 0.272687 -0.578055 2 6 0 -2.187481 1.199178 -0.125739 3 6 0 -0.939325 0.824822 0.542144 4 6 0 -0.633885 -0.607680 0.673879 5 6 0 -1.615363 -1.556466 0.139566 6 6 0 -2.765474 -1.142239 -0.435846 7 1 0 -0.180778 2.828072 0.663015 8 1 0 -3.996043 0.549032 -1.058805 9 1 0 -2.385494 2.266564 -0.231962 10 6 0 -0.051266 1.782685 0.914426 11 6 0 0.553150 -1.052744 1.168101 12 1 0 -1.383906 -2.615423 0.249059 13 1 0 -3.504458 -1.849821 -0.811816 14 1 0 1.199827 -0.459182 1.804454 15 1 0 0.817363 1.603194 1.535725 16 1 0 0.815686 -2.102205 1.192314 17 16 0 1.956548 -0.162592 -0.604856 18 8 0 1.447996 1.182135 -0.573617 19 8 0 3.211440 -0.661124 -0.152323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350718 0.000000 3 C 2.461176 1.464276 0.000000 4 C 2.868607 2.513520 1.470615 0.000000 5 C 2.438862 2.826885 2.507913 1.465941 0.000000 6 C 1.452255 2.431558 2.856679 2.461892 1.351088 7 H 4.044841 2.702274 2.145464 3.465518 4.642866 8 H 1.087877 2.136398 3.461592 3.955285 3.396594 9 H 2.133171 1.090782 2.183865 3.485680 3.917486 10 C 3.682483 2.446597 1.358214 2.472075 3.767856 11 C 4.226276 3.775743 2.478822 1.360658 2.452360 12 H 3.440192 3.916298 3.481212 2.184957 1.089473 13 H 2.181087 3.391390 3.945482 3.462715 2.135384 14 H 4.935480 4.236703 2.796080 2.159341 3.449808 15 H 4.612270 3.457279 2.163104 2.781522 4.225028 16 H 4.878119 4.653537 3.474230 2.145609 2.704831 17 S 5.035568 4.388274 3.267518 2.922945 3.905841 18 O 4.598918 3.663001 2.659304 3.015612 4.170460 19 O 6.354956 5.710497 4.463089 3.933445 4.917810 6 7 8 9 10 6 C 0.000000 7 H 4.863283 0.000000 8 H 2.182378 4.766018 0.000000 9 H 3.435970 2.444800 2.495486 0.000000 10 C 4.212522 1.082966 4.580045 2.645178 0.000000 11 C 3.686994 3.981771 5.312246 4.649045 2.910211 12 H 2.132627 5.590216 4.306686 5.006831 4.643490 13 H 1.090011 5.924919 2.461129 4.304990 5.300901 14 H 4.605336 3.743660 6.017625 4.942794 2.717232 15 H 4.925567 1.805058 5.568816 3.717939 1.082933 16 H 4.049340 5.057740 5.937115 5.600202 3.990138 17 S 4.825533 3.888410 6.012139 4.989307 3.181767 18 O 4.814045 2.625123 5.502162 3.998545 2.196069 19 O 6.002946 4.934208 7.364373 6.316912 4.213716 11 12 13 14 15 11 C 0.000000 12 H 2.653072 0.000000 13 H 4.584713 2.491654 0.000000 14 H 1.084183 3.707332 5.559590 0.000000 15 H 2.694246 4.929282 6.009359 2.114684 0.000000 16 H 1.082072 2.447720 4.769055 1.794939 3.721279 17 S 2.430077 4.231334 5.719454 2.542708 2.999638 18 O 2.971367 4.808110 5.811738 2.900126 2.241498 19 O 2.993892 5.009750 6.852096 2.813599 3.702464 16 17 18 19 16 H 0.000000 17 S 2.879841 0.000000 18 O 3.782224 1.438017 0.000000 19 O 3.102321 1.424105 2.585503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685570 0.6822787 0.5873376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1881552687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000091 0.000380 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470641728833E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000152293 -0.000113104 -0.000242330 2 6 -0.000470923 0.000048096 0.000109077 3 6 -0.000627958 0.000191226 0.000558156 4 6 -0.000397698 0.000033528 0.000457859 5 6 -0.000061055 -0.000075473 -0.000103274 6 6 -0.000031209 -0.000112293 -0.000254054 7 1 -0.000329498 0.000044359 0.000428004 8 1 0.000001681 -0.000022760 -0.000051165 9 1 -0.000051259 0.000000187 -0.000003937 10 6 -0.002116787 0.000856396 0.002422643 11 6 -0.001456793 -0.000392175 0.002442874 12 1 0.000002666 -0.000006230 -0.000026528 13 1 0.000009033 -0.000008836 -0.000040612 14 1 -0.000072132 -0.000012509 0.000022515 15 1 -0.000128718 0.000088640 -0.000042112 16 1 -0.000152083 -0.000034805 0.000272619 17 16 0.003262250 0.000467974 -0.002993134 18 8 0.002432366 0.000009393 -0.002720727 19 8 0.000340411 -0.000961616 -0.000235877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262250 RMS 0.000987068 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021727512 at pt 25 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.80737 # 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 -3.060976 0.272345 -0.579532 2 6 0 -2.190962 1.199271 -0.125160 3 6 0 -0.942500 0.826920 0.545955 4 6 0 -0.635511 -0.607920 0.677159 5 6 0 -1.616154 -1.556904 0.138714 6 6 0 -2.765368 -1.143276 -0.437416 7 1 0 -0.203792 2.834410 0.691499 8 1 0 -3.996108 0.547401 -1.062716 9 1 0 -2.389438 2.266552 -0.231864 10 6 0 -0.065430 1.787127 0.929144 11 6 0 0.543178 -1.054850 1.183020 12 1 0 -1.383603 -2.615774 0.247203 13 1 0 -3.503647 -1.850638 -0.815047 14 1 0 1.197385 -0.456818 1.806680 15 1 0 0.813988 1.606839 1.534202 16 1 0 0.805310 -2.104162 1.211022 17 16 0 1.964049 -0.161134 -0.611834 18 8 0 1.459462 1.181599 -0.586090 19 8 0 3.213126 -0.665833 -0.153424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350026 0.000000 3 C 2.462157 1.465502 0.000000 4 C 2.870021 2.515767 1.473168 0.000000 5 C 2.439168 2.827815 2.510433 1.467022 0.000000 6 C 1.453122 2.432072 2.858590 2.462756 1.350446 7 H 4.042672 2.699898 2.144035 3.469326 4.645856 8 H 1.087931 2.136001 3.462726 3.956708 3.396427 9 H 2.132767 1.090810 2.184301 3.487861 3.918433 10 C 3.680213 2.444385 1.355759 2.474821 3.769890 11 C 4.225868 3.777289 2.480756 1.358289 2.450581 12 H 3.440684 3.917276 3.483672 2.185402 1.089521 13 H 2.181395 3.391318 3.947293 3.463701 2.135080 14 H 4.935517 4.237397 2.795805 2.158277 3.450841 15 H 4.611300 3.456778 2.161054 2.782216 4.226375 16 H 4.878733 4.655717 3.476838 2.144695 2.704224 17 S 5.043790 4.399053 3.280969 2.935785 3.915271 18 O 4.610981 3.679451 2.678945 3.031021 4.181406 19 O 6.358153 5.716955 4.470646 3.937668 4.919482 6 7 8 9 10 6 C 0.000000 7 H 4.863959 0.000000 8 H 2.182684 4.763333 0.000000 9 H 3.436641 2.439695 2.495432 0.000000 10 C 4.212412 1.082783 4.577626 2.641742 0.000000 11 C 3.685119 3.990726 5.311841 4.651219 2.917480 12 H 2.132188 5.594091 4.306593 5.007826 4.646307 13 H 1.089965 5.925234 2.460579 4.304976 5.300648 14 H 4.605497 3.746879 6.017829 4.943451 2.720305 15 H 4.925666 1.803595 5.568070 3.717008 1.082577 16 H 4.048505 5.067315 5.937532 5.602810 3.997471 17 S 4.833467 3.920650 6.019035 4.999088 3.207666 18 O 4.824555 2.670287 5.512950 4.014552 2.233359 19 O 6.004248 4.963962 7.366940 6.324062 4.235315 11 12 13 14 15 11 C 0.000000 12 H 2.650420 0.000000 13 H 4.582831 2.491665 0.000000 14 H 1.083781 3.708715 5.560206 0.000000 15 H 2.698379 4.931149 6.009582 2.116581 0.000000 16 H 1.081921 2.445820 4.768264 1.795069 3.725056 17 S 2.457459 4.239101 5.726379 2.554293 3.008960 18 O 2.995168 4.816372 5.820595 2.911776 2.256790 19 O 3.010987 5.009261 6.852485 2.819381 3.710658 16 17 18 19 16 H 0.000000 17 S 2.905312 0.000000 18 O 3.801809 1.434644 0.000000 19 O 3.118987 1.423044 2.583707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542463 0.6791711 0.5856939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7926652451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524248680290E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180916 -0.000131935 -0.000274321 2 6 -0.000570655 0.000025226 0.000166142 3 6 -0.000704071 0.000221027 0.000644093 4 6 -0.000442567 0.000056659 0.000536639 5 6 -0.000079853 -0.000057390 -0.000105253 6 6 -0.000017036 -0.000134618 -0.000313769 7 1 -0.000341539 0.000033676 0.000445722 8 1 0.000001585 -0.000025593 -0.000058394 9 1 -0.000061401 -0.000001773 0.000004074 10 6 -0.002243339 0.000824273 0.002523991 11 6 -0.001586048 -0.000301208 0.002594802 12 1 0.000005517 -0.000003637 -0.000028014 13 1 0.000014885 -0.000012093 -0.000051842 14 1 -0.000079300 0.000001403 0.000045720 15 1 -0.000127624 0.000085393 -0.000015437 16 1 -0.000165649 -0.000025807 0.000297594 17 16 0.003614291 0.000539637 -0.003269213 18 8 0.002579247 0.000054064 -0.002877033 19 8 0.000384474 -0.001147304 -0.000265501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614291 RMS 0.001063523 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015056385 at pt 25 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.07653 # 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 -3.061995 0.271819 -0.581115 2 6 0 -2.194731 1.199270 -0.124222 3 6 0 -0.946148 0.828846 0.549976 4 6 0 -0.637545 -0.607895 0.680621 5 6 0 -1.616920 -1.557207 0.137961 6 6 0 -2.765226 -1.144314 -0.439277 7 1 0 -0.226439 2.840096 0.719665 8 1 0 -3.996200 0.545652 -1.066887 9 1 0 -2.393881 2.266418 -0.231210 10 6 0 -0.079111 1.791172 0.943550 11 6 0 0.533338 -1.056282 1.197918 12 1 0 -1.383130 -2.615957 0.245358 13 1 0 -3.502459 -1.851628 -0.818908 14 1 0 1.194011 -0.454193 1.810081 15 1 0 0.809602 1.610484 1.534182 16 1 0 0.794636 -2.105526 1.230434 17 16 0 1.971877 -0.159679 -0.618970 18 8 0 1.470793 1.181434 -0.598443 19 8 0 3.214887 -0.671072 -0.154590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349467 0.000000 3 C 2.463017 1.466532 0.000000 4 C 2.871208 2.517627 1.475307 0.000000 5 C 2.439396 2.828564 2.512557 1.467941 0.000000 6 C 1.453831 2.432510 2.860249 2.463522 1.349922 7 H 4.040848 2.697894 2.142872 3.472632 4.648451 8 H 1.087978 2.135678 3.463706 3.957906 3.396270 9 H 2.132424 1.090831 2.184672 3.489674 3.919192 10 C 3.678401 2.442608 1.353781 2.477196 3.771667 11 C 4.225545 3.778614 2.482421 1.356323 2.449091 12 H 3.441060 3.918066 3.485744 2.185787 1.089561 13 H 2.181647 3.391271 3.948862 3.464562 2.134839 14 H 4.935433 4.237811 2.795413 2.157290 3.451660 15 H 4.610398 3.456215 2.159231 2.782806 4.227495 16 H 4.879250 4.657584 3.479065 2.143907 2.703656 17 S 5.052474 4.410458 3.295222 2.949392 3.924983 18 O 4.623188 3.696116 2.699035 3.046767 4.192424 19 O 6.361621 5.723903 4.478882 3.942435 4.921096 6 7 8 9 10 6 C 0.000000 7 H 4.864577 0.000000 8 H 2.182928 4.761023 0.000000 9 H 3.437191 2.435379 2.495359 0.000000 10 C 4.212422 1.082623 4.575670 2.638954 0.000000 11 C 3.683569 3.998468 5.311520 4.653101 2.923660 12 H 2.131818 5.597447 4.306494 5.008624 4.648733 13 H 1.089920 5.925520 2.460127 4.304955 5.300524 14 H 4.605587 3.749537 6.017883 4.943840 2.722752 15 H 4.925733 1.802433 5.567330 3.716068 1.082268 16 H 4.047775 5.075693 5.937890 5.605081 4.003747 17 S 4.841687 3.952618 6.026281 5.009605 3.233239 18 O 4.835110 2.714621 5.523737 4.030851 2.269741 19 O 6.005560 4.993531 7.369700 6.331903 4.256639 11 12 13 14 15 11 C 0.000000 12 H 2.648170 0.000000 13 H 4.581246 2.491669 0.000000 14 H 1.083394 3.709883 5.560686 0.000000 15 H 2.702043 4.932742 6.009752 2.118203 0.000000 16 H 1.081780 2.444091 4.767525 1.795102 3.728434 17 S 2.484829 4.246932 5.733325 2.567509 3.020004 18 O 3.018792 4.824629 5.829348 2.924529 2.273619 19 O 3.027932 5.008422 6.852574 2.826819 3.720597 16 17 18 19 16 H 0.000000 17 S 2.931298 0.000000 18 O 3.821790 1.431813 0.000000 19 O 3.135851 1.422057 2.582760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401293 0.6759700 0.5840115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3944963254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579802240776E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202400 -0.000150314 -0.000291650 2 6 -0.000640951 0.000003872 0.000222808 3 6 -0.000763131 0.000226536 0.000695916 4 6 -0.000483894 0.000084409 0.000588954 5 6 -0.000087677 -0.000035717 -0.000094674 6 6 0.000000492 -0.000146548 -0.000365016 7 1 -0.000331880 0.000022011 0.000434720 8 1 0.000001116 -0.000027403 -0.000061962 9 1 -0.000069517 -0.000003600 0.000013237 10 6 -0.002223640 0.000747878 0.002479758 11 6 -0.001606991 -0.000183317 0.002592940 12 1 0.000008140 -0.000000879 -0.000027383 13 1 0.000021095 -0.000014620 -0.000061574 14 1 -0.000085341 0.000013374 0.000064391 15 1 -0.000126679 0.000078745 0.000010935 16 1 -0.000168442 -0.000014289 0.000303999 17 16 0.003775388 0.000573948 -0.003354452 18 8 0.002586164 0.000101756 -0.002865815 19 8 0.000398149 -0.001275842 -0.000285135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775388 RMS 0.001080645 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011745689 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.34570 # 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 -3.063153 0.271124 -0.582793 2 6 0 -2.198822 1.199183 -0.122926 3 6 0 -0.950266 0.830640 0.554229 4 6 0 -0.639972 -0.607625 0.684311 5 6 0 -1.617666 -1.557390 0.137315 6 6 0 -2.765011 -1.145368 -0.441447 7 1 0 -0.248421 2.845104 0.747097 8 1 0 -3.996345 0.543769 -1.071264 9 1 0 -2.398880 2.266174 -0.229931 10 6 0 -0.092360 1.794827 0.957619 11 6 0 0.523633 -1.057030 1.212717 12 1 0 -1.382493 -2.615983 0.243569 13 1 0 -3.500851 -1.852788 -0.823452 14 1 0 1.189817 -0.451200 1.814479 15 1 0 0.804299 1.614012 1.535579 16 1 0 0.783870 -2.106236 1.250225 17 16 0 1.980007 -0.158208 -0.626230 18 8 0 1.482055 1.181564 -0.610651 19 8 0 3.216685 -0.676831 -0.155834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349014 0.000000 3 C 2.463771 1.467397 0.000000 4 C 2.872205 2.519167 1.477095 0.000000 5 C 2.439560 2.829163 2.514344 1.468721 0.000000 6 C 1.454413 2.432888 2.861691 2.464201 1.349492 7 H 4.039393 2.696305 2.141927 3.475428 4.650658 8 H 1.088020 2.135416 3.464552 3.958913 3.396123 9 H 2.132134 1.090845 2.184982 3.491177 3.919797 10 C 3.676976 2.441219 1.352177 2.479184 3.773170 11 C 4.225268 3.779709 2.483804 1.354679 2.447858 12 H 3.441349 3.918699 3.487483 2.186113 1.089594 13 H 2.181856 3.391245 3.950225 3.465315 2.134648 14 H 4.935222 4.237944 2.794870 2.156357 3.452317 15 H 4.609559 3.455641 2.157595 2.783208 4.228338 16 H 4.879691 4.659162 3.480930 2.143226 2.703178 17 S 5.061589 4.422492 3.310258 2.963746 3.934967 18 O 4.635579 3.713091 2.719610 3.062863 4.203522 19 O 6.365318 5.731337 4.487777 3.947713 4.922628 6 7 8 9 10 6 C 0.000000 7 H 4.865155 0.000000 8 H 2.183126 4.759151 0.000000 9 H 3.437646 2.431916 2.495278 0.000000 10 C 4.212504 1.082477 4.574124 2.636755 0.000000 11 C 3.682287 4.004938 5.311246 4.654675 2.928756 12 H 2.131504 5.600280 4.306395 5.009262 4.650759 13 H 1.089877 5.925801 2.459758 4.304934 5.300483 14 H 4.605620 3.751460 6.017786 4.943933 2.724486 15 H 4.925727 1.801530 5.566618 3.715198 1.082002 16 H 4.047169 5.082768 5.938206 5.607025 4.008951 17 S 4.850136 3.983944 6.033872 5.020890 3.258471 18 O 4.845700 2.757788 5.534602 4.047590 2.305286 19 O 6.006811 5.022577 7.372630 6.340453 4.277692 11 12 13 14 15 11 C 0.000000 12 H 2.646299 0.000000 13 H 4.579922 2.491675 0.000000 14 H 1.083028 3.710906 5.561070 0.000000 15 H 2.705084 4.933985 6.009829 2.119318 0.000000 16 H 1.081648 2.442606 4.766887 1.795082 3.731232 17 S 2.512098 4.254834 5.740236 2.582113 3.032568 18 O 3.042129 4.832876 5.837974 2.938124 2.291869 19 O 3.044669 5.007221 6.852290 2.835707 3.732083 16 17 18 19 16 H 0.000000 17 S 2.957472 0.000000 18 O 3.841868 1.429402 0.000000 19 O 3.152585 1.421131 2.582525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262590 0.6726871 0.5822948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9957091406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634787499996E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216670 -0.000164953 -0.000296953 2 6 -0.000688846 -0.000014004 0.000272968 3 6 -0.000804346 0.000219997 0.000723449 4 6 -0.000517100 0.000110104 0.000622924 5 6 -0.000089053 -0.000015526 -0.000077384 6 6 0.000021225 -0.000152187 -0.000406508 7 1 -0.000309019 0.000012143 0.000405096 8 1 0.000000344 -0.000028479 -0.000062601 9 1 -0.000075877 -0.000005148 0.000022413 10 6 -0.002122514 0.000654392 0.002349055 11 6 -0.001560175 -0.000062828 0.002491910 12 1 0.000010296 0.000001607 -0.000025305 13 1 0.000027208 -0.000016335 -0.000069614 14 1 -0.000089085 0.000023564 0.000077664 15 1 -0.000124462 0.000070039 0.000033977 16 1 -0.000163092 -0.000002436 0.000296405 17 16 0.003797158 0.000582999 -0.003308788 18 8 0.002515207 0.000140991 -0.002750798 19 8 0.000388803 -0.001353941 -0.000297911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797158 RMS 0.001059794 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= -0.0000085043 Current lowest Hessian eigenvalue = 0.0000445282 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009885676 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.61488 # 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 -3.064445 0.270272 -0.584553 2 6 0 -2.203259 1.199022 -0.121270 3 6 0 -0.954850 0.832335 0.558735 4 6 0 -0.642784 -0.607133 0.688268 5 6 0 -1.618394 -1.557469 0.136784 6 6 0 -2.764689 -1.146448 -0.443941 7 1 0 -0.269537 2.849464 0.773461 8 1 0 -3.996566 0.541739 -1.075798 9 1 0 -2.404482 2.265832 -0.227981 10 6 0 -0.105228 1.798125 0.971325 11 6 0 0.514076 -1.057110 1.227340 12 1 0 -1.381703 -2.615868 0.241875 13 1 0 -3.498787 -1.854111 -0.828718 14 1 0 1.184907 -0.447777 1.819719 15 1 0 0.798166 1.617354 1.538284 16 1 0 0.773195 -2.106263 1.270090 17 16 0 1.988410 -0.156715 -0.633583 18 8 0 1.493317 1.181938 -0.622686 19 8 0 3.218487 -0.683088 -0.157168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348647 0.000000 3 C 2.464429 1.468125 0.000000 4 C 2.873038 2.520441 1.478591 0.000000 5 C 2.439678 2.829646 2.515849 1.469383 0.000000 6 C 1.454896 2.433218 2.862946 2.464799 1.349137 7 H 4.038309 2.695141 2.141161 3.477733 4.652508 8 H 1.088056 2.135203 3.465281 3.959758 3.395987 9 H 2.131890 1.090854 2.185239 3.492423 3.920283 10 C 3.675875 2.440169 1.350866 2.480797 3.774406 11 C 4.225010 3.780581 2.484910 1.353294 2.446855 12 H 3.441571 3.919210 3.488940 2.186386 1.089622 13 H 2.182034 3.391238 3.951409 3.465971 2.134495 14 H 4.934887 4.237813 2.794160 2.155466 3.452851 15 H 4.608777 3.455094 2.156116 2.783380 4.228884 16 H 4.880072 4.660479 3.482460 2.142640 2.702823 17 S 5.071101 4.435152 3.326052 2.978817 3.945201 18 O 4.648202 3.730466 2.740711 3.079334 4.214722 19 O 6.369206 5.739247 4.497307 3.953473 4.924060 6 7 8 9 10 6 C 0.000000 7 H 4.865713 0.000000 8 H 2.183287 4.757740 0.000000 9 H 3.438029 2.429301 2.495199 0.000000 10 C 4.212626 1.082341 4.572934 2.635082 0.000000 11 C 3.681231 4.010159 5.310993 4.655952 2.932822 12 H 2.131241 5.602619 4.306304 5.009774 4.652399 13 H 1.089835 5.926099 2.459457 4.304918 5.300493 14 H 4.605606 3.752581 6.017543 4.943730 2.725490 15 H 4.925622 1.800844 5.565952 3.714454 1.081776 16 H 4.046698 5.088532 5.938495 5.608660 4.013120 17 S 4.858754 4.014375 6.041798 5.032966 3.283359 18 O 4.856330 2.799557 5.545626 4.064905 2.340064 19 O 6.007939 5.050872 7.375708 6.349719 4.298488 11 12 13 14 15 11 C 0.000000 12 H 2.644777 0.000000 13 H 4.578827 2.491685 0.000000 14 H 1.082688 3.711831 5.561384 0.000000 15 H 2.707425 4.934842 6.009790 2.119798 0.000000 16 H 1.081524 2.441414 4.766383 1.795042 3.733347 17 S 2.539174 4.262807 5.747049 2.597888 3.046475 18 O 3.065100 4.841129 5.846464 2.952359 2.311409 19 O 3.061142 5.005658 6.851573 2.845856 3.744936 16 17 18 19 16 H 0.000000 17 S 2.983531 0.000000 18 O 3.861792 1.427315 0.000000 19 O 3.168903 1.420257 2.582875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126671 0.6693346 0.5805458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5977477908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687679735739E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224379 -0.000174955 -0.000292897 2 6 -0.000718902 -0.000028074 0.000313980 3 6 -0.000828680 0.000207915 0.000733151 4 6 -0.000540507 0.000130882 0.000642493 5 6 -0.000086761 0.000001145 -0.000057168 6 6 0.000043551 -0.000153780 -0.000437514 7 1 -0.000279733 0.000005361 0.000365289 8 1 -0.000000580 -0.000028996 -0.000061096 9 1 -0.000080619 -0.000006432 0.000030803 10 6 -0.001980643 0.000561033 0.002171473 11 6 -0.001472878 0.000045695 0.002331364 12 1 0.000011911 0.000003656 -0.000022357 13 1 0.000032877 -0.000017242 -0.000075799 14 1 -0.000090373 0.000031811 0.000085923 15 1 -0.000120770 0.000060753 0.000052257 16 1 -0.000152250 0.000008228 0.000279173 17 16 0.003719972 0.000572405 -0.003177906 18 8 0.002404870 0.000170011 -0.002575777 19 8 0.000363893 -0.001389416 -0.000305394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719972 RMS 0.001015652 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008544315 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.88405 # 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 -3.065864 0.269273 -0.586379 2 6 0 -2.208059 1.198794 -0.119258 3 6 0 -0.959892 0.833959 0.563503 4 6 0 -0.645967 -0.606437 0.692511 5 6 0 -1.619106 -1.557459 0.136374 6 6 0 -2.764233 -1.147563 -0.446759 7 1 0 -0.289685 2.853245 0.798515 8 1 0 -3.996878 0.539551 -1.080440 9 1 0 -2.410721 2.265399 -0.225332 10 6 0 -0.117764 1.801113 0.984644 11 6 0 0.504685 -1.056554 1.241716 12 1 0 -1.380769 -2.615627 0.240310 13 1 0 -3.496240 -1.855589 -0.834727 14 1 0 1.179381 -0.443908 1.825660 15 1 0 0.791288 1.620492 1.542166 16 1 0 0.762769 -2.105614 1.289747 17 16 0 1.997051 -0.155204 -0.640998 18 8 0 1.504647 1.182517 -0.634520 19 8 0 3.220266 -0.689814 -0.158601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348348 0.000000 3 C 2.464999 1.468737 0.000000 4 C 2.873731 2.521499 1.479842 0.000000 5 C 2.439761 2.830043 2.517118 1.469943 0.000000 6 C 1.455300 2.433511 2.864037 2.465321 1.348843 7 H 4.037576 2.694378 2.140543 3.479594 4.654042 8 H 1.088087 2.135029 3.465907 3.960461 3.395864 9 H 2.131687 1.090858 2.185449 3.493456 3.920680 10 C 3.675043 2.439410 1.349788 2.482063 3.775394 11 C 4.224757 3.781246 2.485759 1.352121 2.446052 12 H 3.441745 3.919631 3.490162 2.186611 1.089645 13 H 2.182187 3.391248 3.952439 3.466540 2.134374 14 H 4.934437 4.237443 2.793290 2.154608 3.453290 15 H 4.608049 3.454597 2.154773 2.783312 4.229140 16 H 4.880407 4.661569 3.483687 2.142139 2.702605 17 S 5.080972 4.448423 3.342570 2.994562 3.955656 18 O 4.661106 3.748325 2.762373 3.096208 4.226059 19 O 6.373247 5.747617 4.507443 3.959685 4.925377 6 7 8 9 10 6 C 0.000000 7 H 4.866268 0.000000 8 H 2.183419 4.756778 0.000000 9 H 3.438359 2.427472 2.495127 0.000000 10 C 4.212767 1.082212 4.572050 2.633867 0.000000 11 C 3.680361 4.014223 5.310747 4.656951 2.935948 12 H 2.131021 5.604518 4.306223 5.010194 4.653687 13 H 1.089795 5.926432 2.459209 4.304911 5.300536 14 H 4.605552 3.752919 6.017165 4.943252 2.725805 15 H 4.925412 1.800333 5.565342 3.713868 1.081587 16 H 4.046364 5.093059 5.938765 5.610014 4.016334 17 S 4.867477 4.043777 6.050040 5.045845 3.307919 18 O 4.867018 2.839815 5.556890 4.082912 2.374146 19 O 6.008894 5.078297 7.378910 6.359697 4.319047 11 12 13 14 15 11 C 0.000000 12 H 2.643569 0.000000 13 H 4.577933 2.491702 0.000000 14 H 1.082377 3.712689 5.561648 0.000000 15 H 2.709057 4.935318 6.009630 2.119607 0.000000 16 H 1.081407 2.440530 4.766032 1.795002 3.734755 17 S 2.565970 4.270837 5.753702 2.614639 3.061563 18 O 3.087657 4.849417 5.854831 2.967076 2.332094 19 O 3.077299 5.003740 6.850375 2.857092 3.758997 16 17 18 19 16 H 0.000000 17 S 3.009206 0.000000 18 O 3.881364 1.425483 0.000000 19 O 3.184571 1.419426 2.583693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993704 0.6659246 0.5787655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2015740876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737625589250E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226540 -0.000180519 -0.000281940 2 6 -0.000734434 -0.000038863 0.000345082 3 6 -0.000837736 0.000193795 0.000729336 4 6 -0.000553536 0.000146021 0.000649537 5 6 -0.000082466 0.000013979 -0.000036739 6 6 0.000065503 -0.000152557 -0.000457593 7 1 -0.000248847 0.000001665 0.000321692 8 1 -0.000001516 -0.000029067 -0.000058160 9 1 -0.000083845 -0.000007534 0.000037914 10 6 -0.001823543 0.000477621 0.001973533 11 6 -0.001363720 0.000134859 0.002139629 12 1 0.000013011 0.000005248 -0.000019013 13 1 0.000037843 -0.000017415 -0.000079997 14 1 -0.000089501 0.000037946 0.000089999 15 1 -0.000115857 0.000052094 0.000065354 16 1 -0.000138251 0.000016860 0.000256117 17 16 0.003575200 0.000546047 -0.002995787 18 8 0.002278569 0.000190124 -0.002370549 19 8 0.000329666 -0.001390303 -0.000308417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575200 RMS 0.000958277 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.15323 # 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 -3.067405 0.268136 -0.588255 2 6 0 -2.213228 1.198506 -0.116896 3 6 0 -0.965375 0.835534 0.568536 4 6 0 -0.649498 -0.605557 0.697047 5 6 0 -1.619802 -1.557375 0.136089 6 6 0 -2.763626 -1.148715 -0.449895 7 1 0 -0.308859 2.856546 0.822119 8 1 0 -3.997295 0.537199 -1.085153 9 1 0 -2.417614 2.264880 -0.221980 10 6 0 -0.130022 1.803854 0.997553 11 6 0 0.495477 -1.055416 1.255782 12 1 0 -1.379702 -2.615275 0.238896 13 1 0 -3.493199 -1.857211 -0.841468 14 1 0 1.173329 -0.439611 1.832181 15 1 0 0.783748 1.623454 1.547071 16 1 0 0.752714 -2.104322 1.308958 17 16 0 2.005889 -0.153690 -0.648448 18 8 0 1.516115 1.183277 -0.646127 19 8 0 3.222000 -0.696969 -0.160135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465490 1.469253 0.000000 4 C 2.874302 2.522379 1.480889 0.000000 5 C 2.439820 2.830378 2.518193 1.470415 0.000000 6 C 1.455642 2.433778 2.864987 2.465772 1.348597 7 H 4.037152 2.693969 2.140048 3.481067 4.655309 8 H 1.088116 2.134887 3.466443 3.961043 3.395754 9 H 2.131519 1.090857 2.185622 3.494316 3.921014 10 C 3.674431 2.438892 1.348894 2.483026 3.776166 11 C 4.224499 3.781731 2.486380 1.351121 2.445420 12 H 3.441886 3.919984 3.491190 2.186794 1.089664 13 H 2.182319 3.391273 3.953338 3.467030 2.134277 14 H 4.933888 4.236874 2.792283 2.153780 3.453651 15 H 4.607374 3.454162 2.153551 2.783024 4.229137 16 H 4.880706 4.662461 3.484653 2.141713 2.702518 17 S 5.091156 4.462278 3.359765 3.010917 3.966291 18 O 4.674344 3.766738 2.784623 3.113506 4.237571 19 O 6.377408 5.756423 4.518146 3.966311 4.926570 6 7 8 9 10 6 C 0.000000 7 H 4.866828 0.000000 8 H 2.183528 4.756218 0.000000 9 H 3.438648 2.426326 2.495063 0.000000 10 C 4.212914 1.082090 4.571420 2.633037 0.000000 11 C 3.679646 4.017270 5.310498 4.657707 2.938257 12 H 2.130839 5.606039 4.306156 5.010546 4.654671 13 H 1.089758 5.926807 2.459002 4.304913 5.300600 14 H 4.605466 3.752566 6.016672 4.942541 2.725521 15 H 4.925105 1.799961 5.564793 3.713447 1.081430 16 H 4.046158 5.096484 5.939022 5.611120 4.018711 17 S 4.876246 4.072118 6.058568 5.059519 3.332178 18 O 4.877795 2.878559 5.568469 4.101705 2.407605 19 O 6.009639 5.104827 7.382211 6.370370 4.339402 11 12 13 14 15 11 C 0.000000 12 H 2.642634 0.000000 13 H 4.577212 2.491730 0.000000 14 H 1.082097 3.713494 5.561877 0.000000 15 H 2.710036 4.935449 6.009361 2.118796 0.000000 16 H 1.081297 2.439940 4.765834 1.794976 3.735502 17 S 2.592401 4.278902 5.760140 2.632190 3.077690 18 O 3.109776 4.857779 5.863101 2.982160 2.353770 19 O 3.093095 5.001478 6.848670 2.869252 3.774121 16 17 18 19 16 H 0.000000 17 S 3.034279 0.000000 18 O 3.900442 1.423856 0.000000 19 O 3.199414 1.418636 2.584871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863749 0.6624694 0.5769541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8077953455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784219284355E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224383 -0.000182266 -0.000266113 2 6 -0.000738063 -0.000047144 0.000366455 3 6 -0.000833467 0.000179499 0.000714964 4 6 -0.000556303 0.000155905 0.000645107 5 6 -0.000076995 0.000023489 -0.000018062 6 6 0.000085285 -0.000149298 -0.000466791 7 1 -0.000219420 0.000000401 0.000278703 8 1 -0.000002364 -0.000028783 -0.000054358 9 1 -0.000085668 -0.000008542 0.000043500 10 6 -0.001666769 0.000408557 0.001772815 11 6 -0.001245459 0.000202336 0.001936528 12 1 0.000013683 0.000006436 -0.000015647 13 1 0.000041907 -0.000016972 -0.000082127 14 1 -0.000086877 0.000041985 0.000090864 15 1 -0.000110162 0.000044794 0.000073577 16 1 -0.000122955 0.000023176 0.000230308 17 16 0.003387262 0.000507522 -0.002787076 18 8 0.002149879 0.000203302 -0.002155100 19 8 0.000290870 -0.001364397 -0.000307548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387262 RMS 0.000894520 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714001 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.42241 # 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 -3.069062 0.266869 -0.590164 2 6 0 -2.218766 1.198160 -0.114197 3 6 0 -0.971275 0.837078 0.573824 4 6 0 -0.653348 -0.604508 0.701859 5 6 0 -1.620479 -1.557226 0.135927 6 6 0 -2.762860 -1.149907 -0.453323 7 1 0 -0.327126 2.859472 0.844219 8 1 0 -3.997822 0.534679 -1.089898 9 1 0 -2.425163 2.264274 -0.217939 10 6 0 -0.142057 1.806418 1.010040 11 6 0 0.486472 -1.053757 1.269484 12 1 0 -1.378509 -2.614822 0.237645 13 1 0 -3.489672 -1.858963 -0.848895 14 1 0 1.166842 -0.434931 1.839174 15 1 0 0.775624 1.626301 1.552839 16 1 0 0.743113 -2.102444 1.327537 17 16 0 2.014883 -0.152190 -0.655908 18 8 0 1.527786 1.184204 -0.657481 19 8 0 3.223670 -0.704513 -0.161771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469690 0.000000 4 C 2.874768 2.523112 1.481770 0.000000 5 C 2.439861 2.830665 2.519110 1.470814 0.000000 6 C 1.455932 2.434023 2.865819 2.466160 1.348391 7 H 4.036986 2.693848 2.139654 3.482219 4.656357 8 H 1.088141 2.134769 3.466901 3.961520 3.395655 9 H 2.131381 1.090853 2.185765 3.495034 3.921301 10 C 3.673993 2.438566 1.348149 2.483739 3.776759 11 C 4.224235 3.782065 2.486810 1.350264 2.444928 12 H 3.442001 3.920287 3.492058 2.186941 1.089680 13 H 2.182434 3.391311 3.954124 3.467453 2.134198 14 H 4.933263 4.236152 2.791175 2.152982 3.453947 15 H 4.606748 3.453793 2.152440 2.782560 4.228924 16 H 4.880973 4.663187 3.485398 2.141352 2.702548 17 S 5.101610 4.476681 3.377577 3.027801 3.977057 18 O 4.687968 3.785763 2.807474 3.131236 4.249294 19 O 6.381659 5.765634 4.529367 3.973302 4.927628 6 7 8 9 10 6 C 0.000000 7 H 4.867395 0.000000 8 H 2.183619 4.755993 0.000000 9 H 3.438906 2.425736 2.495008 0.000000 10 C 4.213063 1.081975 4.570993 2.632515 0.000000 11 C 3.679058 4.019472 5.310245 4.658258 2.939891 12 H 2.130689 5.607248 4.306103 5.010849 4.655402 13 H 1.089722 5.927222 2.458826 4.304924 5.300678 14 H 4.605354 3.751662 6.016091 4.941651 2.724761 15 H 4.924722 1.799698 5.564305 3.713180 1.081301 16 H 4.046064 5.098982 5.939266 5.612013 4.020390 17 S 4.885008 4.099451 6.067351 5.073965 3.356176 18 O 4.888701 2.915875 5.580430 4.121353 2.440523 19 O 6.010151 5.130512 7.385591 6.381705 4.359591 11 12 13 14 15 11 C 0.000000 12 H 2.641925 0.000000 13 H 4.576637 2.491766 0.000000 14 H 1.081848 3.714247 5.562077 0.000000 15 H 2.710463 4.935296 6.009006 2.117479 0.000000 16 H 1.081194 2.439606 4.765775 1.794970 3.735687 17 S 2.618396 4.286968 5.766319 2.650387 3.094731 18 O 3.131453 4.866250 5.871319 2.997526 2.376281 19 O 3.108491 4.998886 6.846448 2.882187 3.790186 16 17 18 19 16 H 0.000000 17 S 3.058585 0.000000 18 O 3.918936 1.422397 0.000000 19 O 3.213318 1.417885 2.586310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736799 0.6589808 0.5751112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4167632060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827345524374E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 -0.000219201 -0.000180974 -0.000246975 2 6 -0.000732005 -0.000053601 0.000378680 3 6 -0.000818059 0.000165992 0.000692238 4 6 -0.000549505 0.000161401 0.000630257 5 6 -0.000070668 0.000030436 -0.000002515 6 6 0.000101589 -0.000144549 -0.000465601 7 1 -0.000193077 0.000000717 0.000239014 8 1 -0.000003091 -0.000028220 -0.000050091 9 1 -0.000086217 -0.000009517 0.000047478 10 6 -0.001519166 0.000354448 0.001580596 11 6 -0.001126605 0.000249183 0.001735415 12 1 0.000014049 0.000007303 -0.000012548 13 1 0.000044948 -0.000016059 -0.000082229 14 1 -0.000083026 0.000044123 0.000089414 15 1 -0.000104121 0.000039130 0.000077683 16 1 -0.000107716 0.000027297 0.000204035 17 16 0.003175005 0.000460550 -0.002569107 18 8 0.002025996 0.000211300 -0.001942473 19 8 0.000250870 -0.001318959 -0.000303275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175005 RMS 0.000828972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098110 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.69159 # 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 -3.070830 0.265479 -0.592083 2 6 0 -2.224662 1.197758 -0.111180 3 6 0 -0.977559 0.838607 0.579346 4 6 0 -0.657477 -0.603307 0.706916 5 6 0 -1.621130 -1.557020 0.135877 6 6 0 -2.761935 -1.151138 -0.457009 7 1 0 -0.344610 2.862129 0.864843 8 1 0 -3.998466 0.531993 -1.094641 9 1 0 -2.433353 2.263579 -0.213248 10 6 0 -0.153930 1.808874 1.022107 11 6 0 0.477684 -1.051646 1.282783 12 1 0 -1.377191 -2.614276 0.236552 13 1 0 -3.485684 -1.860835 -0.856930 14 1 0 1.159998 -0.429929 1.846550 15 1 0 0.766984 1.629113 1.559315 16 1 0 0.734015 -2.100050 1.345350 17 16 0 2.023991 -0.150725 -0.663358 18 8 0 1.539719 1.185286 -0.668561 19 8 0 3.225260 -0.712399 -0.163505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347744 0.000000 3 C 2.466274 1.470062 0.000000 4 C 2.875145 2.523724 1.482512 0.000000 5 C 2.439889 2.830916 2.519896 1.471150 0.000000 6 C 1.456182 2.434250 2.866551 2.466492 1.348217 7 H 4.037016 2.693946 2.139339 3.483112 4.657227 8 H 1.088165 2.134671 3.467294 3.961909 3.395567 9 H 2.131267 1.090846 2.185884 3.495636 3.921552 10 C 3.673688 2.438387 1.347524 2.484254 3.777210 11 C 4.223966 3.782278 2.487089 1.349526 2.444548 12 H 3.442098 3.920552 3.492795 2.187060 1.089694 13 H 2.182535 3.391358 3.954816 3.467816 2.134135 14 H 4.932588 4.235326 2.790006 2.152217 3.454187 15 H 4.606173 3.453486 2.151434 2.781972 4.228558 16 H 4.881212 4.663774 3.485966 2.141049 2.702669 17 S 5.112289 4.491587 3.395937 3.045118 3.987900 18 O 4.702027 3.805442 2.830927 3.149391 4.261258 19 O 6.385975 5.775213 4.541050 3.980600 4.928540 6 7 8 9 10 6 C 0.000000 7 H 4.867963 0.000000 8 H 2.183693 4.756025 0.000000 9 H 3.439140 2.425570 2.494960 0.000000 10 C 4.213211 1.081867 4.570723 2.632229 0.000000 11 C 3.678574 4.021004 5.309989 4.658644 2.940997 12 H 2.130567 5.608207 4.306062 5.011115 4.655934 13 H 1.089688 5.927667 2.458674 4.304941 5.300767 14 H 4.605223 3.750365 6.015451 4.940640 2.723664 15 H 4.924289 1.799517 5.563872 3.713043 1.081198 16 H 4.046060 5.100739 5.939494 5.612728 4.021520 17 S 4.893719 4.125888 6.076355 5.089143 3.379964 18 O 4.899781 2.951919 5.592837 4.141899 2.472987 19 O 6.010419 5.155455 7.389029 6.393655 4.379659 11 12 13 14 15 11 C 0.000000 12 H 2.641396 0.000000 13 H 4.576183 2.491811 0.000000 14 H 1.081627 3.714942 5.562253 0.000000 15 H 2.710467 4.934930 6.008591 2.115801 0.000000 16 H 1.081098 2.439478 4.765829 1.794984 3.735442 17 S 2.643896 4.294992 5.772215 2.669096 3.112581 18 O 3.152701 4.874861 5.879542 3.013120 2.399486 19 O 3.123462 4.995973 6.843721 2.895759 3.807086 16 17 18 19 16 H 0.000000 17 S 3.082015 0.000000 18 O 3.936805 1.421081 0.000000 19 O 3.226224 1.417173 2.587922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612811 0.6554701 0.5732367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0286582816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867069737006E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-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 -0.000212235 -0.000177427 -0.000225654 2 6 -0.000718159 -0.000058697 0.000382530 3 6 -0.000793828 0.000153708 0.000662982 4 6 -0.000534390 0.000163477 0.000606384 5 6 -0.000063533 0.000035516 0.000009090 6 6 0.000113661 -0.000138731 -0.000455037 7 1 -0.000170412 0.000001843 0.000203976 8 1 -0.000003717 -0.000027456 -0.000045612 9 1 -0.000085636 -0.000010478 0.000049881 10 6 -0.001385047 0.000313572 0.001403580 11 6 -0.001012609 0.000278425 0.001544740 12 1 0.000014239 0.000007929 -0.000009922 13 1 0.000046915 -0.000014833 -0.000080474 14 1 -0.000078424 0.000044697 0.000086419 15 1 -0.000098086 0.000035017 0.000078652 16 1 -0.000093400 0.000029590 0.000178849 17 16 0.002952691 0.000408861 -0.002353509 18 8 0.001910117 0.000215431 -0.001740771 19 8 0.000211853 -0.001260443 -0.000296105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952691 RMS 0.000764621 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656322 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96077 # 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 -3.072709 0.263974 -0.593991 2 6 0 -2.230898 1.197298 -0.107874 3 6 0 -0.984190 0.840132 0.585071 4 6 0 -0.661837 -0.601963 0.712171 5 6 0 -1.621744 -1.556759 0.135922 6 6 0 -2.760862 -1.152407 -0.460902 7 1 0 -0.361458 2.864608 0.884079 8 1 0 -3.999237 0.529142 -1.099344 9 1 0 -2.442154 2.262793 -0.207968 10 6 0 -0.165698 1.811284 1.033769 11 6 0 0.469123 -1.049150 1.295653 12 1 0 -1.375743 -2.613645 0.235598 13 1 0 -3.481280 -1.862813 -0.865464 14 1 0 1.152867 -0.424667 1.854235 15 1 0 0.757881 1.631970 1.566364 16 1 0 0.725440 -2.097214 1.362316 17 16 0 2.033175 -0.149314 -0.670779 18 8 0 1.551965 1.186516 -0.679353 19 8 0 3.226758 -0.720584 -0.165328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466588 1.470381 0.000000 4 C 2.875449 2.524236 1.483140 0.000000 5 C 2.439905 2.831137 2.520575 1.471434 0.000000 6 C 1.456398 2.434462 2.867200 2.466778 1.348068 7 H 4.037185 2.694196 2.139089 3.483805 4.657955 8 H 1.088187 2.134589 3.467632 3.962224 3.395487 9 H 2.131171 1.090838 2.185986 3.496142 3.921773 10 C 3.673484 2.438314 1.346995 2.484621 3.777554 11 C 4.223697 3.782397 2.487254 1.348888 2.444252 12 H 3.442179 3.920785 3.493425 2.187154 1.089707 13 H 2.182624 3.391413 3.955429 3.468130 2.134084 14 H 4.931889 4.234443 2.788818 2.151487 3.454374 15 H 4.605645 3.453232 2.150524 2.781313 4.228093 16 H 4.881422 4.664247 3.486395 2.140795 2.702852 17 S 5.123158 4.506944 3.414770 3.062765 3.998762 18 O 4.716564 3.825801 2.854966 3.167951 4.273483 19 O 6.390336 5.785117 4.553133 3.988139 4.929292 6 7 8 9 10 6 C 0.000000 7 H 4.868523 0.000000 8 H 2.183755 4.756238 0.000000 9 H 3.439351 2.425705 2.494915 0.000000 10 C 4.213357 1.081767 4.570567 2.632114 0.000000 11 C 3.678172 4.022034 5.309732 4.658903 2.941711 12 H 2.130466 5.608971 4.306031 5.011350 4.656316 13 H 1.089656 5.928127 2.458542 4.304963 5.300864 14 H 4.605078 3.748828 6.014778 4.939565 2.722362 15 H 4.923831 1.799397 5.563488 3.713006 1.081115 16 H 4.046120 5.101935 5.939704 5.613297 4.022242 17 S 4.902349 4.151575 6.085553 5.105000 3.403596 18 O 4.911085 2.986888 5.605744 4.163359 2.505092 19 O 6.010444 5.179784 7.392510 6.406163 4.399653 11 12 13 14 15 11 C 0.000000 12 H 2.641001 0.000000 13 H 4.575823 2.491861 0.000000 14 H 1.081434 3.715572 5.562404 0.000000 15 H 2.710179 4.934423 6.008142 2.113916 0.000000 16 H 1.081009 2.439500 4.765967 1.795019 3.734903 17 S 2.668861 4.302925 5.777819 2.688207 3.131159 18 O 3.173547 4.883629 5.887834 3.028904 2.423271 19 O 3.137989 4.992739 6.840516 2.909850 3.824738 16 17 18 19 16 H 0.000000 17 S 3.104506 0.000000 18 O 3.954041 1.419887 0.000000 19 O 3.238117 1.416500 2.589631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491730 0.6519471 0.5713305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6435617413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903562781889E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 -0.000204548 -0.000172341 -0.000202970 2 6 -0.000698167 -0.000062687 0.000378908 3 6 -0.000763049 0.000142775 0.000628845 4 6 -0.000512600 0.000163019 0.000575282 5 6 -0.000055583 0.000039243 0.000016493 6 6 0.000121266 -0.000132209 -0.000436564 7 1 -0.000151371 0.000003214 0.000174007 8 1 -0.000004288 -0.000026562 -0.000041074 9 1 -0.000084076 -0.000011407 0.000050814 10 6 -0.001265768 0.000283122 0.001245136 11 6 -0.000906666 0.000293896 0.001369293 12 1 0.000014367 0.000008383 -0.000007892 13 1 0.000047829 -0.000013443 -0.000077155 14 1 -0.000073474 0.000044107 0.000082486 15 1 -0.000092304 0.000032149 0.000077476 16 1 -0.000080473 0.000030511 0.000155685 17 16 0.002730770 0.000355893 -0.002147582 18 8 0.001803093 0.000216583 -0.001554591 19 8 0.000175042 -0.001194249 -0.000286597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730770 RMS 0.000703313 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377346 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 3.22996 # 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 -3.074700 0.262359 -0.595860 2 6 0 -2.237448 1.196781 -0.104318 3 6 0 -0.991128 0.841662 0.590960 4 6 0 -0.666382 -0.600489 0.717568 5 6 0 -1.622309 -1.556446 0.136036 6 6 0 -2.759659 -1.153709 -0.464947 7 1 0 -0.377827 2.866984 0.902057 8 1 0 -4.000146 0.526131 -1.103964 9 1 0 -2.451518 2.261911 -0.202183 10 6 0 -0.177416 1.813699 1.045054 11 6 0 0.460793 -1.046329 1.308082 12 1 0 -1.374151 -2.612930 0.234746 13 1 0 -3.476516 -1.864886 -0.874369 14 1 0 1.145507 -0.419203 1.862171 15 1 0 0.748356 1.634942 1.573881 16 1 0 0.717385 -2.094003 1.378398 17 16 0 2.042401 -0.147974 -0.678160 18 8 0 1.564563 1.187889 -0.689851 19 8 0 3.228153 -0.729029 -0.167233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875691 2.524664 1.483675 0.000000 5 C 2.439911 2.831330 2.521165 1.471676 0.000000 6 C 1.456585 2.434659 2.867778 2.467024 1.347940 7 H 4.037443 2.694542 2.138889 3.484346 4.658568 8 H 1.088207 2.134518 3.467927 3.962479 3.395414 9 H 2.131090 1.090828 2.186074 3.496568 3.921968 10 C 3.673351 2.438314 1.346545 2.484882 3.777818 11 C 4.223431 3.782449 2.487338 1.348333 2.444019 12 H 3.442247 3.920988 3.493967 2.187230 1.089718 13 H 2.182704 3.391471 3.955976 3.468403 2.134042 14 H 4.931186 4.233541 2.787646 2.150795 3.454514 15 H 4.605162 3.453022 2.149705 2.780630 4.227577 16 H 4.881603 4.664628 3.486719 2.140582 2.703072 17 S 5.134187 4.522695 3.433999 3.080638 4.009590 18 O 4.731617 3.846845 2.879567 3.186885 4.285979 19 O 6.394727 5.795300 4.565552 3.995847 4.929865 6 7 8 9 10 6 C 0.000000 7 H 4.869065 0.000000 8 H 2.183807 4.756565 0.000000 9 H 3.439543 2.426037 2.494873 0.000000 10 C 4.213502 1.081675 4.570489 2.632116 0.000000 11 C 3.677836 4.022705 5.309479 4.659067 2.942152 12 H 2.130382 5.609583 4.306007 5.011557 4.656589 13 H 1.089625 5.928588 2.458427 4.304987 5.300965 14 H 4.604921 3.747184 6.014096 4.938473 2.720967 15 H 4.923369 1.799323 5.563145 3.713043 1.081049 16 H 4.046222 5.102723 5.939893 5.613749 4.022677 17 S 4.910880 4.176669 6.094924 5.121466 3.427130 18 O 4.922657 3.020995 5.619199 4.185720 2.536932 19 O 6.010231 5.203631 7.396026 6.419159 4.419616 11 12 13 14 15 11 C 0.000000 12 H 2.640703 0.000000 13 H 4.575536 2.491916 0.000000 14 H 1.081265 3.716130 5.562530 0.000000 15 H 2.709714 4.933835 6.007684 2.111955 0.000000 16 H 1.080928 2.439621 4.766158 1.795071 3.734194 17 S 2.693265 4.310712 5.783142 2.707630 3.150401 18 O 3.194021 4.892560 5.896266 3.044859 2.447556 19 O 3.152064 4.989176 6.836870 2.924360 3.843075 16 17 18 19 16 H 0.000000 17 S 3.126040 0.000000 18 O 3.970665 1.418801 0.000000 19 O 3.249013 1.415866 2.591377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373505 0.6484205 0.5693933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2615135927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937050625589E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196925 -0.000166326 -0.000179600 2 6 -0.000673424 -0.000065681 0.000368872 3 6 -0.000727812 0.000133162 0.000591423 4 6 -0.000485960 0.000160727 0.000538986 5 6 -0.000046864 0.000041957 0.000019928 6 6 0.000124599 -0.000125286 -0.000411957 7 1 -0.000135544 0.000004481 0.000148919 8 1 -0.000004854 -0.000025595 -0.000036577 9 1 -0.000081699 -0.000012265 0.000050447 10 6 -0.001160944 0.000260104 0.001106258 11 6 -0.000810344 0.000299378 0.001211266 12 1 0.000014508 0.000008719 -0.000006487 13 1 0.000047767 -0.000012019 -0.000072639 14 1 -0.000068493 0.000042735 0.000078047 15 1 -0.000086915 0.000030157 0.000075010 16 1 -0.000069107 0.000030500 0.000134997 17 16 0.002516458 0.000304485 -0.001955503 18 8 0.001704510 0.000215430 -0.001386084 19 8 0.000141043 -0.001124663 -0.000275307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516458 RMS 0.000646091 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242489 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 3.49916 # 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 -3.076809 0.260642 -0.597663 2 6 0 -2.244283 1.196206 -0.100557 3 6 0 -0.998333 0.843205 0.596970 4 6 0 -0.671061 -0.598893 0.723050 5 6 0 -1.622808 -1.556084 0.136192 6 6 0 -2.758349 -1.155044 -0.469083 7 1 0 -0.393860 2.869312 0.918930 8 1 0 -4.001210 0.522961 -1.108455 9 1 0 -2.461388 2.260931 -0.195991 10 6 0 -0.189135 1.816157 1.056002 11 6 0 0.452696 -1.043231 1.320069 12 1 0 -1.372397 -2.612135 0.233949 13 1 0 -3.471457 -1.867046 -0.883508 14 1 0 1.137962 -0.413582 1.870312 15 1 0 0.738434 1.638079 1.581795 16 1 0 0.709836 -2.090475 1.393600 17 16 0 2.051642 -0.146717 -0.685489 18 8 0 1.577541 1.189398 -0.700052 19 8 0 3.229433 -0.737698 -0.169206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467102 1.470899 0.000000 4 C 2.875884 2.525022 1.484132 0.000000 5 C 2.439908 2.831498 2.521680 1.471883 0.000000 6 C 1.456748 2.434841 2.868296 2.467237 1.347829 7 H 4.037751 2.694940 2.138728 3.484774 4.659090 8 H 1.088226 2.134458 3.468184 3.962684 3.395345 9 H 2.131019 1.090817 2.186153 3.496927 3.922137 10 C 3.673268 2.438361 1.346161 2.485071 3.778026 11 C 4.223172 3.782453 2.487367 1.347849 2.443829 12 H 3.442303 3.921166 3.494436 2.187290 1.089728 13 H 2.182776 3.391531 3.956465 3.468640 2.134007 14 H 4.930494 4.232649 2.786515 2.150143 3.454611 15 H 4.604721 3.452848 2.148969 2.779957 4.227045 16 H 4.881758 4.664932 3.486966 2.140404 2.703309 17 S 5.145354 4.538784 3.453548 3.098638 4.020331 18 O 4.747215 3.868563 2.904694 3.206153 4.298746 19 O 6.399136 5.805710 4.578240 4.003653 4.930240 6 7 8 9 10 6 C 0.000000 7 H 4.869582 0.000000 8 H 2.183850 4.756956 0.000000 9 H 3.439717 2.426489 2.494831 0.000000 10 C 4.213643 1.081589 4.570465 2.632194 0.000000 11 C 3.677550 4.023128 5.309234 4.659163 2.942410 12 H 2.130313 5.610080 4.305988 5.011738 4.656786 13 H 1.089595 5.929037 2.458328 4.305011 5.301069 14 H 4.604756 3.745530 6.013423 4.937402 2.719563 15 H 4.922919 1.799281 5.562837 3.713129 1.080996 16 H 4.046347 5.103228 5.940057 5.614106 4.022921 17 S 4.919306 4.201318 6.104457 5.138465 3.450616 18 O 4.934542 3.054445 5.633240 4.208944 2.568598 19 O 6.009795 5.227123 7.399571 6.432568 4.439585 11 12 13 14 15 11 C 0.000000 12 H 2.640469 0.000000 13 H 4.575303 2.491971 0.000000 14 H 1.081118 3.716614 5.562628 0.000000 15 H 2.709165 4.933216 6.007230 2.110019 0.000000 16 H 1.080855 2.439798 4.766377 1.795137 3.733410 17 S 2.717099 4.318298 5.788210 2.727297 3.170267 18 O 3.214156 4.901648 5.904904 3.060972 2.472295 19 O 3.165684 4.985267 6.832831 2.939207 3.862047 16 17 18 19 16 H 0.000000 17 S 3.146625 0.000000 18 O 3.986710 1.417811 0.000000 19 O 3.258947 1.415273 2.593115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258091 0.6448974 0.5674259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8825502711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967781757589E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189821 -0.000159866 -0.000156198 2 6 -0.000645155 -0.000067731 0.000353648 3 6 -0.000689917 0.000124714 0.000552190 4 6 -0.000456244 0.000157147 0.000499578 5 6 -0.000037581 0.000043860 0.000020038 6 6 0.000124157 -0.000118217 -0.000383094 7 1 -0.000122408 0.000005470 0.000128219 8 1 -0.000005446 -0.000024602 -0.000032200 9 1 -0.000078667 -0.000012999 0.000048996 10 6 -0.001069213 0.000241945 0.000986322 11 6 -0.000724113 0.000298059 0.001071022 12 1 0.000014697 0.000008974 -0.000005663 13 1 0.000046862 -0.000010654 -0.000067324 14 1 -0.000063686 0.000040907 0.000073449 15 1 -0.000081984 0.000028695 0.000071900 16 1 -0.000059282 0.000029917 0.000116898 17 16 0.002314396 0.000256773 -0.001779246 18 8 0.001613454 0.000212396 -0.001235731 19 8 0.000109952 -0.001054786 -0.000262805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314396 RMS 0.000593438 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 3.76835 # 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 -3.079042 0.258826 -0.599373 2 6 0 -2.251367 1.195573 -0.096643 3 6 0 -1.005765 0.844763 0.603058 4 6 0 -0.675830 -0.597183 0.728559 5 6 0 -1.623227 -1.555672 0.136358 6 6 0 -2.756959 -1.156409 -0.473250 7 1 0 -0.409680 2.871629 0.934856 8 1 0 -4.002447 0.519638 -1.112770 9 1 0 -2.471693 2.259852 -0.189501 10 6 0 -0.200895 1.818680 1.066662 11 6 0 0.444825 -1.039897 1.331623 12 1 0 -1.370460 -2.611261 0.233154 13 1 0 -3.466173 -1.869284 -0.892750 14 1 0 1.130264 -0.407835 1.878626 15 1 0 0.728130 1.641412 1.590067 16 1 0 0.702768 -2.086675 1.407950 17 16 0 2.060878 -0.145549 -0.692760 18 8 0 1.590916 1.191039 -0.709963 19 8 0 3.230588 -0.746563 -0.171237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876036 2.525322 1.484525 0.000000 5 C 2.439897 2.831642 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868764 2.467423 1.347732 7 H 4.038081 2.695360 2.138596 3.485119 4.659538 8 H 1.088245 2.134405 3.468411 3.962848 3.395279 9 H 2.130956 1.090805 2.186224 3.497229 3.922283 10 C 3.673221 2.438437 1.345830 2.485210 3.778193 11 C 4.222922 3.782423 2.487361 1.347424 2.443670 12 H 3.442347 3.921320 3.494843 2.187338 1.089738 13 H 2.182841 3.391592 3.956906 3.468847 2.133979 14 H 4.929825 4.231788 2.785443 2.149530 3.454669 15 H 4.604319 3.452704 2.148309 2.779318 4.226523 16 H 4.881885 4.665176 3.487157 2.140255 2.703546 17 S 5.156648 4.555153 3.473349 3.116679 4.030944 18 O 4.763377 3.890928 2.930304 3.225713 4.311774 19 O 6.403557 5.816295 4.591136 4.011489 4.930394 6 7 8 9 10 6 C 0.000000 7 H 4.870069 0.000000 8 H 2.183886 4.757374 0.000000 9 H 3.439873 2.427004 2.494790 0.000000 10 C 4.213780 1.081511 4.570474 2.632319 0.000000 11 C 3.677304 4.023387 5.308996 4.659211 2.942554 12 H 2.130254 5.610487 4.305972 5.011895 4.656929 13 H 1.089567 5.929465 2.458241 4.305034 5.301172 14 H 4.604583 3.743930 6.012768 4.936375 2.718205 15 H 4.922492 1.799263 5.562559 3.713247 1.080955 16 H 4.046482 5.103542 5.940197 5.614388 4.023043 17 S 4.927633 4.225654 6.114146 5.155911 3.474100 18 O 4.946773 3.087426 5.647897 4.232970 2.600176 19 O 6.009151 5.250363 7.403144 6.446307 4.459589 11 12 13 14 15 11 C 0.000000 12 H 2.640280 0.000000 13 H 4.575110 2.492028 0.000000 14 H 1.080990 3.717026 5.562696 0.000000 15 H 2.708593 4.932598 6.006792 2.108173 0.000000 16 H 1.080788 2.440002 4.766607 1.795214 3.732619 17 S 2.740367 4.325636 5.793060 2.747155 3.190728 18 O 3.233988 4.910876 5.913809 3.077238 2.497474 19 O 3.178853 4.980990 6.828447 2.954324 3.881612 16 17 18 19 16 H 0.000000 17 S 3.166294 0.000000 18 O 4.002221 1.416908 0.000000 19 O 3.267966 1.414718 2.594813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145448 0.6413836 0.5654298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067262794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996006873089E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183381 -0.000153315 -0.000133419 2 6 -0.000614423 -0.000068884 0.000334561 3 6 -0.000650843 0.000117241 0.000512508 4 6 -0.000425045 0.000152650 0.000458979 5 6 -0.000028035 0.000045091 0.000017698 6 6 0.000120645 -0.000111194 -0.000351806 7 1 -0.000111437 0.000006123 0.000111266 8 1 -0.000006063 -0.000023614 -0.000028023 9 1 -0.000075143 -0.000013565 0.000046708 10 6 -0.000988847 0.000226713 0.000883711 11 6 -0.000647712 0.000292364 0.000947858 12 1 0.000014927 0.000009176 -0.000005308 13 1 0.000045276 -0.000009411 -0.000061579 14 1 -0.000059187 0.000038846 0.000068873 15 1 -0.000077518 0.000027501 0.000068579 16 1 -0.000050881 0.000029019 0.000101287 17 16 0.002127139 0.000214116 -0.001619367 18 8 0.001528892 0.000207838 -0.001102925 19 8 0.000081637 -0.000986696 -0.000249600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127139 RMS 0.000545463 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005306005 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 4.03755 # 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 -3.081404 0.256918 -0.600966 2 6 0 -2.258663 1.194885 -0.092625 3 6 0 -1.013386 0.846339 0.609183 4 6 0 -0.680650 -0.595367 0.734047 5 6 0 -1.623552 -1.555212 0.136507 6 6 0 -2.755514 -1.157801 -0.477393 7 1 0 -0.425386 2.873958 0.949989 8 1 0 -4.003872 0.516167 -1.116869 9 1 0 -2.482361 2.258677 -0.182824 10 6 0 -0.212728 1.821278 1.077082 11 6 0 0.437176 -1.036359 1.342762 12 1 0 -1.368319 -2.610308 0.232309 13 1 0 -3.460730 -1.871593 -0.901974 14 1 0 1.122438 -0.401986 1.887085 15 1 0 0.717455 1.644950 1.598679 16 1 0 0.696154 -2.082641 1.421493 17 16 0 2.070091 -0.144471 -0.699970 18 8 0 1.604693 1.192805 -0.719594 19 8 0 3.231607 -0.755599 -0.173312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471303 0.000000 4 C 2.876155 2.525572 1.484864 0.000000 5 C 2.439880 2.831766 2.522533 1.472216 0.000000 6 C 1.457018 2.435166 2.869187 2.467586 1.347645 7 H 4.038415 2.695782 2.138488 3.485399 4.659925 8 H 1.088262 2.134359 3.468613 3.962979 3.395215 9 H 2.130900 1.090793 2.186289 3.497482 3.922407 10 C 3.673197 2.438532 1.345545 2.485317 3.778332 11 C 4.222682 3.782371 2.487332 1.347049 2.443534 12 H 3.442381 3.921452 3.495200 2.187377 1.089747 13 H 2.182900 3.391651 3.957302 3.469029 2.133955 14 H 4.929182 4.230968 2.784438 2.148958 3.454695 15 H 4.603954 3.452585 2.147718 2.778723 4.226025 16 H 4.881989 4.665370 3.487306 2.140129 2.703776 17 S 5.168057 4.571745 3.493339 3.134691 4.041396 18 O 4.780111 3.913900 2.956353 3.245523 4.325051 19 O 6.407978 5.827003 4.604180 4.019294 4.930307 6 7 8 9 10 6 C 0.000000 7 H 4.870523 0.000000 8 H 2.183917 4.757799 0.000000 9 H 3.440015 2.427548 2.494749 0.000000 10 C 4.213914 1.081439 4.570505 2.632474 0.000000 11 C 3.677088 4.023538 5.308769 4.659224 2.942626 12 H 2.130203 5.610826 4.305957 5.012029 4.657037 13 H 1.089540 5.929869 2.458167 4.305057 5.301272 14 H 4.604403 3.742421 6.012138 4.935406 2.716924 15 H 4.922093 1.799262 5.562309 3.713386 1.080923 16 H 4.046617 5.103728 5.940314 5.614609 4.023092 17 S 4.935873 4.249786 6.123992 5.173720 3.497620 18 O 4.959376 3.120097 5.663185 4.257724 2.631737 19 O 6.008315 5.273432 7.406743 6.460293 4.479646 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574945 2.492084 0.000000 14 H 1.080880 3.717370 5.562735 0.000000 15 H 2.708037 4.932001 6.006377 2.106450 0.000000 16 H 1.080729 2.440213 4.766836 1.795298 3.731860 17 S 2.763084 4.332685 5.797735 2.767168 3.211765 18 O 3.253549 4.920222 5.923032 3.093656 2.523097 19 O 3.191575 4.976323 6.823764 2.969659 3.901737 16 17 18 19 16 H 0.000000 17 S 3.185092 0.000000 18 O 4.017243 1.416082 0.000000 19 O 3.276120 1.414202 2.596450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035528 0.6378841 0.5634073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1341214469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102196674876E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177516 -0.000146890 -0.000111929 2 6 -0.000582163 -0.000069210 0.000312940 3 6 -0.000611720 0.000110538 0.000473553 4 6 -0.000393673 0.000147506 0.000418845 5 6 -0.000018612 0.000045747 0.000013862 6 6 0.000114853 -0.000104360 -0.000319686 7 1 -0.000102167 0.000006455 0.000097406 8 1 -0.000006675 -0.000022645 -0.000024126 9 1 -0.000071285 -0.000013934 0.000043829 10 6 -0.000918060 0.000213109 0.000796285 11 6 -0.000580470 0.000283956 0.000840434 12 1 0.000015165 0.000009345 -0.000005284 13 1 0.000043185 -0.000008317 -0.000055727 14 1 -0.000055054 0.000036697 0.000064432 15 1 -0.000073483 0.000026404 0.000065287 16 1 -0.000043748 0.000027970 0.000087949 17 16 0.001955703 0.000177180 -0.001475540 18 8 0.001449885 0.000202054 -0.000986385 19 8 0.000055835 -0.000921605 -0.000236145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955703 RMS 0.000502028 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446914 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 4.30675 # 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 -3.083897 0.254921 -0.602424 2 6 0 -2.266134 1.194142 -0.088554 3 6 0 -1.021163 0.847934 0.615309 4 6 0 -0.685487 -0.593455 0.739471 5 6 0 -1.623773 -1.554706 0.136618 6 6 0 -2.754039 -1.159218 -0.481466 7 1 0 -0.441051 2.876308 0.964468 8 1 0 -4.005497 0.512553 -1.120718 9 1 0 -2.493318 2.257407 -0.176064 10 6 0 -0.224656 1.823954 1.087311 11 6 0 0.429737 -1.032641 1.353505 12 1 0 -1.365960 -2.609279 0.231376 13 1 0 -3.455189 -1.873967 -0.911075 14 1 0 1.114502 -0.396049 1.895671 15 1 0 0.706414 1.648686 1.607627 16 1 0 0.689965 -2.078402 1.434285 17 16 0 2.079272 -0.143480 -0.707119 18 8 0 1.618866 1.194690 -0.728959 19 8 0 3.232478 -0.764786 -0.175422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876246 2.525781 1.485158 0.000000 5 C 2.439856 2.831871 2.522888 1.472350 0.000000 6 C 1.457130 2.435310 2.869571 2.467728 1.347569 7 H 4.038745 2.696195 2.138398 3.485632 4.660263 8 H 1.088278 2.134318 3.468793 3.963083 3.395153 9 H 2.130849 1.090781 2.186350 3.497695 3.922510 10 C 3.673190 2.438637 1.345296 2.485401 3.778450 11 C 4.222452 3.782303 2.487289 1.346717 2.443413 12 H 3.442408 3.921566 3.495513 2.187408 1.089757 13 H 2.182954 3.391709 3.957661 3.469188 2.133935 14 H 4.928569 4.230195 2.783502 2.148424 3.454692 15 H 4.603625 3.452489 2.147189 2.778179 4.225560 16 H 4.882071 4.665523 3.487424 2.140025 2.703993 17 S 5.179575 4.588508 3.513462 3.152617 4.051665 18 O 4.797411 3.937428 2.982792 3.265546 4.338560 19 O 6.412388 5.837780 4.617313 4.027013 4.929961 6 7 8 9 10 6 C 0.000000 7 H 4.870946 0.000000 8 H 2.183943 4.758216 0.000000 9 H 3.440142 2.428097 2.494709 0.000000 10 C 4.214042 1.081373 4.570549 2.632646 0.000000 11 C 3.676897 4.023619 5.308550 4.659211 2.942656 12 H 2.130160 5.611110 4.305943 5.012143 4.657118 13 H 1.089514 5.930246 2.458102 4.305077 5.301368 14 H 4.604217 3.741016 6.011535 4.934499 2.715732 15 H 4.921725 1.799273 5.562083 3.713540 1.080898 16 H 4.046748 5.103830 5.940409 5.614781 4.023097 17 S 4.944041 4.273798 6.133992 5.191807 3.521201 18 O 4.972367 3.152585 5.679106 4.283120 2.663340 19 O 6.007298 5.296388 7.410362 6.474442 4.499760 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574801 2.492138 0.000000 14 H 1.080785 3.717655 5.562746 0.000000 15 H 2.707517 4.931437 6.005988 2.104863 0.000000 16 H 1.080676 2.440420 4.767055 1.795389 3.731153 17 S 2.785273 4.339420 5.802279 2.787308 3.233365 18 O 3.272872 4.929666 5.932609 3.110227 2.549180 19 O 3.203861 4.971245 6.818824 2.985166 3.922386 16 17 18 19 16 H 0.000000 17 S 3.203078 0.000000 18 O 4.031825 1.415326 0.000000 19 O 3.283461 1.413721 2.598017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928272 0.6344027 0.5613608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7648379651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104588539514E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171945 -0.000140671 -0.000092301 2 6 -0.000549201 -0.000068827 0.000290022 3 6 -0.000573383 0.000104437 0.000436220 4 6 -0.000363106 0.000141906 0.000380467 5 6 -0.000009757 0.000045899 0.000009449 6 6 0.000107594 -0.000097831 -0.000288070 7 1 -0.000094218 0.000006515 0.000086031 8 1 -0.000007240 -0.000021705 -0.000020574 9 1 -0.000067239 -0.000014104 0.000040603 10 6 -0.000855193 0.000200340 0.000721754 11 6 -0.000521526 0.000273907 0.000747148 12 1 0.000015361 0.000009481 -0.000005442 13 1 0.000040763 -0.000007377 -0.000050006 14 1 -0.000051300 0.000034534 0.000060190 15 1 -0.000069820 0.000025308 0.000062115 16 1 -0.000037710 0.000026866 0.000076606 17 16 0.001800042 0.000146080 -0.001346964 18 8 0.001375619 0.000195319 -0.000884453 19 8 0.000032258 -0.000860078 -0.000222793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800042 RMS 0.000462850 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005630421 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 4.57595 # 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 -3.086519 0.252842 -0.603739 2 6 0 -2.273741 1.193348 -0.084471 3 6 0 -1.029065 0.849545 0.621411 4 6 0 -0.690317 -0.591454 0.744804 5 6 0 -1.623885 -1.554156 0.136679 6 6 0 -2.752556 -1.160660 -0.485430 7 1 0 -0.456725 2.878681 0.978412 8 1 0 -4.007324 0.508803 -1.124302 9 1 0 -2.504493 2.256048 -0.169309 10 6 0 -0.236694 1.826700 1.097390 11 6 0 0.422498 -1.028768 1.363878 12 1 0 -1.363379 -2.608175 0.230327 13 1 0 -3.449603 -1.876400 -0.919975 14 1 0 1.106470 -0.390038 1.904366 15 1 0 0.695017 1.652606 1.616913 16 1 0 0.684171 -2.073984 1.446387 17 16 0 2.088414 -0.142568 -0.714209 18 8 0 1.633422 1.196686 -0.738073 19 8 0 3.233190 -0.774103 -0.177554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467825 1.471628 0.000000 4 C 2.876315 2.525955 1.485414 0.000000 5 C 2.439828 2.831960 2.523203 1.472467 0.000000 6 C 1.457229 2.435443 2.869921 2.467854 1.347500 7 H 4.039065 2.696594 2.138321 3.485825 4.660560 8 H 1.088294 2.134282 3.468955 3.963163 3.395092 9 H 2.130802 1.090769 2.186408 3.497872 3.922596 10 C 3.673196 2.438749 1.345080 2.485470 3.778552 11 C 4.222231 3.782224 2.487238 1.346422 2.443304 12 H 3.442426 3.921662 3.495789 2.187433 1.089766 13 H 2.183004 3.391764 3.957986 3.469328 2.133918 14 H 4.927985 4.229470 2.782634 2.147929 3.454668 15 H 4.603329 3.452412 2.146716 2.777684 4.225130 16 H 4.882134 4.665643 3.487518 2.139937 2.704196 17 S 5.191192 4.605392 3.533672 3.170420 4.061743 18 O 4.815260 3.961456 3.009575 3.285747 4.352284 19 O 6.416772 5.848574 4.630485 4.034602 4.929341 6 7 8 9 10 6 C 0.000000 7 H 4.871340 0.000000 8 H 2.183965 4.758622 0.000000 9 H 3.440256 2.428639 2.494670 0.000000 10 C 4.214167 1.081312 4.570604 2.632828 0.000000 11 C 3.676725 4.023652 5.308341 4.659180 2.942659 12 H 2.130123 5.611350 4.305928 5.012238 4.657181 13 H 1.089489 5.930597 2.458046 4.305097 5.301462 14 H 4.604027 3.739719 6.010960 4.933656 2.714632 15 H 4.921389 1.799293 5.561884 3.713704 1.080878 16 H 4.046872 5.103875 5.940484 5.614912 4.023074 17 S 4.952155 4.297748 6.144142 5.210093 3.544860 18 O 4.985751 3.184987 5.695645 4.309070 2.695028 19 O 6.006111 5.319263 7.413988 6.488674 4.519928 11 12 13 14 15 11 C 0.000000 12 H 2.639853 0.000000 13 H 4.574673 2.492192 0.000000 14 H 1.080704 3.717888 5.562731 0.000000 15 H 2.707039 4.930910 6.005627 2.103406 0.000000 16 H 1.080629 2.440619 4.767263 1.795482 3.730506 17 S 2.806968 4.345830 5.806733 2.807559 3.255508 18 O 3.291987 4.939189 5.942566 3.126956 2.575738 19 O 3.215720 4.965746 6.813661 3.000806 3.943520 16 17 18 19 16 H 0.000000 17 S 3.220317 0.000000 18 O 4.046014 1.414633 0.000000 19 O 3.290042 1.413275 2.599509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823596 0.6309431 0.5592935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3989929824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106796652080E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166365 -0.000134692 -0.000074946 2 6 -0.000516205 -0.000067862 0.000266805 3 6 -0.000536413 0.000098759 0.000401207 4 6 -0.000334078 0.000135957 0.000344754 5 6 -0.000001799 0.000045620 0.000005196 6 6 0.000099578 -0.000091640 -0.000257925 7 1 -0.000087284 0.000006355 0.000076618 8 1 -0.000007702 -0.000020788 -0.000017428 9 1 -0.000063123 -0.000014087 0.000037228 10 6 -0.000798772 0.000187991 0.000657848 11 6 -0.000469964 0.000262847 0.000666356 12 1 0.000015463 0.000009592 -0.000005650 13 1 0.000038171 -0.000006578 -0.000044598 14 1 -0.000047904 0.000032405 0.000056173 15 1 -0.000066467 0.000024169 0.000059080 16 1 -0.000032616 0.000025747 0.000066993 17 16 0.001659398 0.000120552 -0.001232560 18 8 0.001305444 0.000187891 -0.000795312 19 8 0.000010638 -0.000802239 -0.000209840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659398 RMS 0.000427564 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005846457 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 4.84516 # 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 -3.089262 0.250687 -0.604908 2 6 0 -2.281451 1.192505 -0.080413 3 6 0 -1.037066 0.851169 0.627467 4 6 0 -0.695122 -0.589377 0.750028 5 6 0 -1.623890 -1.553566 0.136685 6 6 0 -2.751080 -1.162124 -0.489261 7 1 0 -0.472439 2.881072 0.991916 8 1 0 -4.009345 0.504926 -1.127620 9 1 0 -2.515820 2.254607 -0.162635 10 6 0 -0.248844 1.829506 1.107356 11 6 0 0.415445 -1.024759 1.373909 12 1 0 -1.360579 -2.607001 0.229155 13 1 0 -3.444013 -1.878884 -0.928616 14 1 0 1.098354 -0.383965 1.913158 15 1 0 0.683277 1.656685 1.626536 16 1 0 0.678738 -2.069411 1.457860 17 16 0 2.097513 -0.141726 -0.721246 18 8 0 1.648344 1.198788 -0.746949 19 8 0 3.233729 -0.783534 -0.179700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467962 1.471768 0.000000 4 C 2.876364 2.526099 1.485637 0.000000 5 C 2.439795 2.832035 2.523485 1.472570 0.000000 6 C 1.457318 2.435567 2.870240 2.467964 1.347439 7 H 4.039373 2.696975 2.138255 3.485988 4.660823 8 H 1.088310 2.134250 3.469101 3.963223 3.395033 9 H 2.130759 1.090756 2.186462 3.498019 3.922666 10 C 3.673213 2.438864 1.344891 2.485526 3.778641 11 C 4.222020 3.782137 2.487181 1.346159 2.443205 12 H 3.442439 3.921745 3.496034 2.187453 1.089775 13 H 2.183051 3.391818 3.958280 3.469450 2.133904 14 H 4.927430 4.228791 2.781829 2.147468 3.454625 15 H 4.603067 3.452354 2.146293 2.777237 4.224735 16 H 4.882181 4.665736 3.487595 2.139864 2.704385 17 S 5.202899 4.622355 3.553934 3.188079 4.071631 18 O 4.833630 3.985925 3.036657 3.306101 4.366208 19 O 6.421108 5.859334 4.643647 4.042024 4.928439 6 7 8 9 10 6 C 0.000000 7 H 4.871707 0.000000 8 H 2.183984 4.759013 0.000000 9 H 3.440360 2.429168 2.494633 0.000000 10 C 4.214288 1.081255 4.570667 2.633016 0.000000 11 C 3.676569 4.023652 5.308140 4.659133 2.942645 12 H 2.130091 5.611555 4.305914 5.012316 4.657230 13 H 1.089465 5.930926 2.457998 4.305115 5.301552 14 H 4.603835 3.738522 6.010412 4.932873 2.713617 15 H 4.921087 1.799318 5.561710 3.713875 1.080862 16 H 4.046987 5.103880 5.940542 5.615010 4.023035 17 S 4.960230 4.321676 6.154430 5.228508 3.568604 18 O 4.999524 3.217367 5.712775 4.335486 2.726825 19 O 6.004757 5.342069 7.417601 6.502915 4.540133 11 12 13 14 15 11 C 0.000000 12 H 2.639737 0.000000 13 H 4.574557 2.492246 0.000000 14 H 1.080634 3.718078 5.562694 0.000000 15 H 2.706603 4.930420 6.005296 2.102070 0.000000 16 H 1.080587 2.440806 4.767457 1.795578 3.729915 17 S 2.828210 4.351924 5.811130 2.827911 3.278174 18 O 3.310927 4.948780 5.952913 3.143846 2.602778 19 O 3.227168 4.959825 6.808297 3.016543 3.965093 16 17 18 19 16 H 0.000000 17 S 3.236880 0.000000 18 O 4.059857 1.413998 0.000000 19 O 3.295916 1.412861 2.600926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721388 0.6275080 0.5572088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0367073754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000128 0.000402 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108839210421E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160478 -0.000128892 -0.000060119 2 6 -0.000483728 -0.000066467 0.000244077 3 6 -0.000501150 0.000093374 0.000368873 4 6 -0.000307054 0.000129737 0.000312291 5 6 0.000004964 0.000044964 0.000001655 6 6 0.000091404 -0.000085823 -0.000229911 7 1 -0.000081128 0.000006037 0.000068727 8 1 -0.000008016 -0.000019889 -0.000014715 9 1 -0.000059036 -0.000013913 0.000033861 10 6 -0.000747537 0.000175865 0.000602539 11 6 -0.000424889 0.000251155 0.000596507 12 1 0.000015435 0.000009668 -0.000005807 13 1 0.000035542 -0.000005896 -0.000039611 14 1 -0.000044836 0.000030320 0.000052399 15 1 -0.000063353 0.000022970 0.000056147 16 1 -0.000028327 0.000024632 0.000058856 17 16 0.001532616 0.000100113 -0.001131128 18 8 0.001238816 0.000180002 -0.000717133 19 8 -0.000009245 -0.000747956 -0.000197507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532616 RMS 0.000395767 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094375 at pt 95 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 5.11436 # 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 -3.092115 0.248460 -0.605940 2 6 0 -2.289231 1.191616 -0.076409 3 6 0 -1.045143 0.852800 0.633467 4 6 0 -0.699891 -0.587232 0.755140 5 6 0 -1.623794 -1.552939 0.136640 6 6 0 -2.749623 -1.163608 -0.492943 7 1 0 -0.488205 2.883472 1.005054 8 1 0 -4.011543 0.500934 -1.130686 9 1 0 -2.527243 2.253088 -0.156099 10 6 0 -0.261104 1.832359 1.117234 11 6 0 0.408564 -1.020636 1.383628 12 1 0 -1.357575 -2.605761 0.227866 13 1 0 -3.438450 -1.881416 -0.936964 14 1 0 1.090165 -0.377844 1.922035 15 1 0 0.671215 1.660898 1.636485 16 1 0 0.673633 -2.064703 1.468770 17 16 0 2.106569 -0.140941 -0.728240 18 8 0 1.663607 1.200989 -0.755602 19 8 0 3.234083 -0.793061 -0.181854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468086 1.471895 0.000000 4 C 2.876396 2.526218 1.485832 0.000000 5 C 2.439760 2.832098 2.523738 1.472660 0.000000 6 C 1.457397 2.435681 2.870532 2.468061 1.347384 7 H 4.039670 2.697339 2.138197 3.486124 4.661057 8 H 1.088324 2.134222 3.469233 3.963267 3.394975 9 H 2.130720 1.090744 2.186514 3.498141 3.922723 10 C 3.673240 2.438983 1.344725 2.485572 3.778721 11 C 4.221817 3.782045 2.487120 1.345922 2.443114 12 H 3.442447 3.921816 3.496251 2.187470 1.089785 13 H 2.183094 3.391870 3.958549 3.469558 2.133893 14 H 4.926903 4.228155 2.781084 2.147041 3.454570 15 H 4.602836 3.452314 2.145915 2.776831 4.224375 16 H 4.882213 4.665807 3.487656 2.139802 2.704560 17 S 5.214682 4.639359 3.574221 3.205590 4.081343 18 O 4.852484 4.010775 3.063996 3.326589 4.380321 19 O 6.425371 5.870014 4.656756 4.049256 4.927253 6 7 8 9 10 6 C 0.000000 7 H 4.872050 0.000000 8 H 2.184000 4.759390 0.000000 9 H 3.440455 2.429679 2.494596 0.000000 10 C 4.214406 1.081202 4.570737 2.633207 0.000000 11 C 3.676426 4.023627 5.307946 4.659076 2.942618 12 H 2.130064 5.611730 4.305899 5.012381 4.657267 13 H 1.089442 5.931234 2.457957 4.305133 5.301640 14 H 4.603642 3.737418 6.009890 4.932148 2.712679 15 H 4.920816 1.799346 5.561562 3.714051 1.080850 16 H 4.047094 5.103855 5.940584 5.615080 4.022984 17 S 4.968281 4.345599 6.164841 5.246993 3.592431 18 O 5.013672 3.249762 5.730453 4.362286 2.758741 19 O 6.003235 5.364800 7.421173 6.517098 4.560350 11 12 13 14 15 11 C 0.000000 12 H 2.639631 0.000000 13 H 4.574451 2.492298 0.000000 14 H 1.080575 3.718232 5.562639 0.000000 15 H 2.706205 4.929967 6.004995 2.100840 0.000000 16 H 1.080550 2.440981 4.767638 1.795673 3.729375 17 S 2.849048 4.357725 5.815501 2.848361 3.301332 18 O 3.329723 4.958436 5.963647 3.160900 2.630293 19 O 3.238222 4.953491 6.802749 3.032349 3.987050 16 17 18 19 16 H 0.000000 17 S 3.252848 0.000000 18 O 4.073404 1.413414 0.000000 19 O 3.301142 1.412476 2.602272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621510 0.6240999 0.5551103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6780911060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110732238092E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154079 -0.000123220 -0.000047875 2 6 -0.000452144 -0.000064775 0.000222357 3 6 -0.000467787 0.000088157 0.000339364 4 6 -0.000282284 0.000123295 0.000283326 5 6 0.000010389 0.000043977 -0.000000847 6 6 0.000083501 -0.000080370 -0.000204392 7 1 -0.000075569 0.000005609 0.000062014 8 1 -0.000008154 -0.000019002 -0.000012438 9 1 -0.000055049 -0.000013617 0.000030615 10 6 -0.000700429 0.000163907 0.000554046 11 6 -0.000385515 0.000239040 0.000536223 12 1 0.000015253 0.000009702 -0.000005848 13 1 0.000032979 -0.000005305 -0.000035099 14 1 -0.000042061 0.000028288 0.000048874 15 1 -0.000060412 0.000021717 0.000053267 16 1 -0.000024726 0.000023524 0.000051971 17 16 0.001418393 0.000084164 -0.001041432 18 8 0.001175285 0.000171860 -0.000648156 19 8 -0.000027590 -0.000696949 -0.000185967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418393 RMS 0.000367054 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 35 Maximum DWI gradient std dev = 0.006375787 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 5.38356 # 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 -3.095059 0.246169 -0.606849 2 6 0 -2.297053 1.190684 -0.072477 3 6 0 -1.053278 0.854433 0.639405 4 6 0 -0.704620 -0.585034 0.760143 5 6 0 -1.623606 -1.552280 0.136556 6 6 0 -2.748192 -1.165111 -0.496467 7 1 0 -0.504021 2.885872 1.017879 8 1 0 -4.013893 0.496836 -1.133529 9 1 0 -2.538712 2.251498 -0.149739 10 6 0 -0.273462 1.835244 1.127042 11 6 0 0.401835 -1.016419 1.393072 12 1 0 -1.354390 -2.604461 0.226485 13 1 0 -3.432931 -1.883987 -0.945005 14 1 0 1.081907 -0.371690 1.930994 15 1 0 0.658857 1.665215 1.646743 16 1 0 0.668820 -2.059884 1.479181 17 16 0 2.115583 -0.140198 -0.735205 18 8 0 1.679186 1.203285 -0.764038 19 8 0 3.234239 -0.802668 -0.184010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347025 0.000000 3 C 2.468199 1.472012 0.000000 4 C 2.876416 2.526316 1.486003 0.000000 5 C 2.439722 2.832150 2.523965 1.472739 0.000000 6 C 1.457468 2.435788 2.870801 2.468146 1.347335 7 H 4.039956 2.697684 2.138146 3.486237 4.661265 8 H 1.088339 2.134197 3.469354 3.963297 3.394917 9 H 2.130684 1.090731 2.186562 3.498241 3.922768 10 C 3.673274 2.439103 1.344579 2.485610 3.778792 11 C 4.221621 3.781948 2.487057 1.345710 2.443029 12 H 3.442451 3.921877 3.496444 2.187483 1.089794 13 H 2.183134 3.391920 3.958794 3.469653 2.133884 14 H 4.926403 4.227562 2.780394 2.146646 3.454505 15 H 4.602635 3.452289 2.145577 2.776463 4.224047 16 H 4.882232 4.665858 3.487705 2.139751 2.704722 17 S 5.226524 4.656373 3.594513 3.222963 4.090902 18 O 4.871775 4.035949 3.091554 3.347199 4.394615 19 O 6.429531 5.880568 4.669775 4.056279 4.925783 6 7 8 9 10 6 C 0.000000 7 H 4.872372 0.000000 8 H 2.184014 4.759753 0.000000 9 H 3.440541 2.430171 2.494562 0.000000 10 C 4.214522 1.081153 4.570814 2.633400 0.000000 11 C 3.676294 4.023582 5.307759 4.659009 2.942580 12 H 2.130040 5.611879 4.305884 5.012435 4.657294 13 H 1.089420 5.931524 2.457921 4.305149 5.301726 14 H 4.603449 3.736396 6.009394 4.931475 2.711811 15 H 4.920577 1.799376 5.561439 3.714232 1.080841 16 H 4.047193 5.103808 5.940612 5.615127 4.022924 17 S 4.976319 4.369523 6.175351 5.265496 3.616334 18 O 5.028177 3.282182 5.748629 4.389394 2.790769 19 O 6.001539 5.387434 7.424670 6.531162 4.580546 11 12 13 14 15 11 C 0.000000 12 H 2.639533 0.000000 13 H 4.574353 2.492349 0.000000 14 H 1.080525 3.718356 5.562569 0.000000 15 H 2.705840 4.929547 6.004725 2.099703 0.000000 16 H 1.080517 2.441145 4.767806 1.795767 3.728880 17 S 2.869540 4.363273 5.819865 2.868919 3.324943 18 O 3.348407 4.968163 5.974758 3.178126 2.658255 19 O 3.248906 4.946765 6.797023 3.048199 4.009326 16 17 18 19 16 H 0.000000 17 S 3.268306 0.000000 18 O 4.086703 1.412877 0.000000 19 O 3.305779 1.412117 2.603550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523794 0.6207209 0.5530016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3232339930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112489687244E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147053 -0.000117608 -0.000038109 2 6 -0.000421735 -0.000062909 0.000201965 3 6 -0.000436368 0.000083035 0.000312611 4 6 -0.000259825 0.000116651 0.000257884 5 6 0.000014416 0.000042690 -0.000002190 6 6 0.000076160 -0.000075280 -0.000181492 7 1 -0.000070462 0.000005118 0.000056193 8 1 -0.000008106 -0.000018117 -0.000010577 9 1 -0.000051207 -0.000013234 0.000027560 10 6 -0.000656590 0.000152124 0.000510882 11 6 -0.000351163 0.000226639 0.000484288 12 1 0.000014911 0.000009682 -0.000005738 13 1 0.000030551 -0.000004779 -0.000031072 14 1 -0.000039550 0.000026306 0.000045605 15 1 -0.000057585 0.000020421 0.000050394 16 1 -0.000021718 0.000022422 0.000046160 17 16 0.001315404 0.000072120 -0.000962240 18 8 0.001114474 0.000163628 -0.000586777 19 8 -0.000044552 -0.000648910 -0.000175348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315404 RMS 0.000341041 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701756 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 5.65277 # 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 -3.098076 0.243820 -0.607655 2 6 0 -2.304891 1.189710 -0.068633 3 6 0 -1.061454 0.856060 0.645282 4 6 0 -0.709311 -0.582793 0.765053 5 6 0 -1.623340 -1.551595 0.136451 6 6 0 -2.746787 -1.166631 -0.499835 7 1 0 -0.519874 2.888258 1.030423 8 1 0 -4.016363 0.492647 -1.136185 9 1 0 -2.550186 2.249843 -0.143581 10 6 0 -0.285903 1.838144 1.136785 11 6 0 0.395239 -1.012129 1.402280 12 1 0 -1.351055 -2.603109 0.225042 13 1 0 -3.427468 -1.886592 -0.952738 14 1 0 1.073586 -0.365518 1.940036 15 1 0 0.646237 1.669608 1.657277 16 1 0 0.664258 -2.054978 1.489163 17 16 0 2.124560 -0.139483 -0.742158 18 8 0 1.695054 1.205671 -0.772263 19 8 0 3.234185 -0.812339 -0.186166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468302 1.472118 0.000000 4 C 2.876424 2.526396 1.486152 0.000000 5 C 2.439683 2.832194 2.524169 1.472810 0.000000 6 C 1.457532 2.435888 2.871048 2.468222 1.347290 7 H 4.040232 2.698013 2.138100 3.486331 4.661451 8 H 1.088353 2.134175 3.469464 3.963316 3.394862 9 H 2.130651 1.090719 2.186609 3.498323 3.922804 10 C 3.673317 2.439224 1.344450 2.485639 3.778855 11 C 4.221432 3.781848 2.486992 1.345517 2.442951 12 H 3.442452 3.921929 3.496615 2.187493 1.089802 13 H 2.183171 3.391969 3.959018 3.469737 2.133877 14 H 4.925929 4.227007 2.779754 2.146279 3.454434 15 H 4.602462 3.452277 2.145275 2.776128 4.223748 16 H 4.882240 4.665894 3.487744 2.139709 2.704872 17 S 5.238409 4.673374 3.614800 3.240220 4.100338 18 O 4.891456 4.061393 3.119295 3.367924 4.409084 19 O 6.433556 5.890957 4.682667 4.063086 4.924036 6 7 8 9 10 6 C 0.000000 7 H 4.872675 0.000000 8 H 2.184025 4.760103 0.000000 9 H 3.440619 2.430643 2.494529 0.000000 10 C 4.214636 1.081108 4.570896 2.633593 0.000000 11 C 3.676172 4.023521 5.307578 4.658934 2.942533 12 H 2.130020 5.612006 4.305870 5.012479 4.657312 13 H 1.089399 5.931797 2.457890 4.305165 5.301810 14 H 4.603260 3.735447 6.008924 4.930851 2.711005 15 H 4.920366 1.799407 5.561340 3.714415 1.080833 16 H 4.047284 5.103743 5.940628 5.615156 4.022857 17 S 4.984353 4.393437 6.185934 5.283977 3.640297 18 O 5.043014 3.314617 5.767246 4.416741 2.822885 19 O 5.999662 5.409941 7.428053 6.545053 4.600682 11 12 13 14 15 11 C 0.000000 12 H 2.639441 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080482 3.718454 5.562489 0.000000 15 H 2.705501 4.929157 6.004482 2.098647 0.000000 16 H 1.080488 2.441298 4.767961 1.795859 3.728421 17 S 2.889753 4.368618 5.824237 2.889602 3.348960 18 O 3.367015 4.977972 5.986225 3.195532 2.686619 19 O 3.259247 4.939674 6.791117 3.064078 4.031850 16 17 18 19 16 H 0.000000 17 S 3.283351 0.000000 18 O 4.099807 1.412381 0.000000 19 O 3.309895 1.411783 2.604764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428055 0.6173724 0.5508862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9721968518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114123619297E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139401 -0.000112006 -0.000030608 2 6 -0.000392650 -0.000060965 0.000183052 3 6 -0.000406850 0.000077927 0.000288418 4 6 -0.000239639 0.000109836 0.000235806 5 6 0.000017099 0.000041137 -0.000002390 6 6 0.000069528 -0.000070537 -0.000161165 7 1 -0.000065710 0.000004595 0.000051061 8 1 -0.000007882 -0.000017231 -0.000009088 9 1 -0.000047538 -0.000012797 0.000024736 10 6 -0.000615333 0.000140580 0.000471834 11 6 -0.000321253 0.000214032 0.000439656 12 1 0.000014417 0.000009600 -0.000005473 13 1 0.000028301 -0.000004299 -0.000027510 14 1 -0.000037273 0.000024381 0.000042596 15 1 -0.000054818 0.000019103 0.000047491 16 1 -0.000019223 0.000021319 0.000041268 17 16 0.001222435 0.000063362 -0.000892350 18 8 0.001056071 0.000155490 -0.000531584 19 8 -0.000060281 -0.000603525 -0.000165750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222435 RMS 0.000317380 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 37 Maximum DWI gradient std dev = 0.007081798 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 5.92198 # 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 -3.101142 0.241419 -0.608380 2 6 0 -2.312724 1.188696 -0.064885 3 6 0 -1.069659 0.857673 0.651099 4 6 0 -0.713969 -0.580525 0.769888 5 6 0 -1.623013 -1.550892 0.136344 6 6 0 -2.745410 -1.168166 -0.503053 7 1 0 -0.535742 2.890620 1.042703 8 1 0 -4.018918 0.488378 -1.138699 9 1 0 -2.561631 2.248127 -0.137639 10 6 0 -0.298405 1.841046 1.146463 11 6 0 0.388749 -1.007788 1.411297 12 1 0 -1.347603 -2.601714 0.223577 13 1 0 -3.422063 -1.889223 -0.960177 14 1 0 1.065197 -0.359347 1.949169 15 1 0 0.633395 1.674049 1.668044 16 1 0 0.659905 -2.050006 1.498789 17 16 0 2.133504 -0.138777 -0.749117 18 8 0 1.711186 1.208146 -0.780275 19 8 0 3.233907 -0.822058 -0.188324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468396 1.472216 0.000000 4 C 2.876423 2.526461 1.486283 0.000000 5 C 2.439643 2.832231 2.524353 1.472872 0.000000 6 C 1.457590 2.435982 2.871277 2.468289 1.347250 7 H 4.040496 2.698325 2.138059 3.486407 4.661617 8 H 1.088366 2.134156 3.469565 3.963325 3.394807 9 H 2.130620 1.090707 2.186653 3.498389 3.922832 10 C 3.673365 2.439345 1.344336 2.485660 3.778911 11 C 4.221250 3.781747 2.486925 1.345343 2.442878 12 H 3.442449 3.921974 3.496768 2.187500 1.089811 13 H 2.183206 3.392015 3.959224 3.469811 2.133871 14 H 4.925480 4.226488 2.779160 2.145939 3.454358 15 H 4.602314 3.452278 2.145004 2.775820 4.223473 16 H 4.882239 4.665917 3.487773 2.139673 2.705011 17 S 5.250321 4.690341 3.635075 3.257395 4.109688 18 O 4.911477 4.087054 3.147183 3.388764 4.423727 19 O 6.437412 5.901143 4.695403 4.069673 4.922020 6 7 8 9 10 6 C 0.000000 7 H 4.872959 0.000000 8 H 2.184035 4.760440 0.000000 9 H 3.440692 2.431096 2.494498 0.000000 10 C 4.214747 1.081065 4.570983 2.633785 0.000000 11 C 3.676059 4.023447 5.307402 4.658854 2.942477 12 H 2.130003 5.612114 4.305855 5.012514 4.657322 13 H 1.089378 5.932055 2.457864 4.305180 5.301893 14 H 4.603076 3.734564 6.008477 4.930270 2.710254 15 H 4.920180 1.799438 5.561262 3.714599 1.080827 16 H 4.047367 5.103662 5.940633 5.615170 4.022782 17 S 4.992393 4.417323 6.196563 5.302406 3.664301 18 O 5.058157 3.347036 5.786245 4.444267 2.855054 19 O 5.997589 5.432280 7.431281 6.558724 4.620715 11 12 13 14 15 11 C 0.000000 12 H 2.639356 0.000000 13 H 4.574178 2.492449 0.000000 14 H 1.080447 3.718533 5.562402 0.000000 15 H 2.705184 4.928792 6.004265 2.097661 0.000000 16 H 1.080462 2.441442 4.768105 1.795949 3.727994 17 S 2.909766 4.373820 5.828630 2.910443 3.373327 18 O 3.385585 4.987879 5.998025 3.213129 2.715320 19 O 3.269282 4.932249 6.785023 3.079981 4.054543 16 17 18 19 16 H 0.000000 17 S 3.298086 0.000000 18 O 4.112769 1.411922 0.000000 19 O 3.313562 1.411470 2.605919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334091 0.6140554 0.5487675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6250078935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115644440757E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131210 -0.000106418 -0.000025041 2 6 -0.000364961 -0.000059010 0.000165624 3 6 -0.000379142 0.000072802 0.000266515 4 6 -0.000221588 0.000102864 0.000216802 5 6 0.000018559 0.000039337 -0.000001555 6 6 0.000063649 -0.000066111 -0.000143267 7 1 -0.000061228 0.000004069 0.000046446 8 1 -0.000007502 -0.000016343 -0.000007923 9 1 -0.000044053 -0.000012331 0.000022152 10 6 -0.000576126 0.000129340 0.000435935 11 6 -0.000295309 0.000201288 0.000401435 12 1 0.000013795 0.000009449 -0.000005066 13 1 0.000026246 -0.000003848 -0.000024378 14 1 -0.000035216 0.000022512 0.000039861 15 1 -0.000052080 0.000017784 0.000044551 16 1 -0.000017175 0.000020205 0.000037168 17 16 0.001138353 0.000057411 -0.000830629 18 8 0.000999861 0.000147552 -0.000481394 19 8 -0.000074872 -0.000560551 -0.000157235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138353 RMS 0.000295767 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536366 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 6.19119 # 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 -3.104235 0.238972 -0.609048 2 6 0 -2.320532 1.187642 -0.061238 3 6 0 -1.077880 0.859263 0.656861 4 6 0 -0.718606 -0.578242 0.774675 5 6 0 -1.622642 -1.550177 0.136259 6 6 0 -2.744056 -1.169716 -0.506129 7 1 0 -0.551594 2.892946 1.054717 8 1 0 -4.021523 0.484043 -1.141112 9 1 0 -2.573018 2.246354 -0.131920 10 6 0 -0.310943 1.843932 1.156064 11 6 0 0.382337 -1.003419 1.420172 12 1 0 -1.344071 -2.600287 0.222130 13 1 0 -3.416714 -1.891876 -0.967343 14 1 0 1.056733 -0.353196 1.958411 15 1 0 0.620376 1.678512 1.678992 16 1 0 0.655712 -2.044994 1.508136 17 16 0 2.142424 -0.138065 -0.756106 18 8 0 1.727556 1.210709 -0.788064 19 8 0 3.233393 -0.831813 -0.190488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468482 1.472306 0.000000 4 C 2.876414 2.526513 1.486398 0.000000 5 C 2.439602 2.832262 2.524518 1.472927 0.000000 6 C 1.457643 2.436070 2.871488 2.468349 1.347213 7 H 4.040751 2.698622 2.138020 3.486468 4.661764 8 H 1.088379 2.134139 3.469658 3.963326 3.394754 9 H 2.130592 1.090695 2.186694 3.498442 3.922853 10 C 3.673418 2.439465 1.344236 2.485674 3.778959 11 C 4.221073 3.781644 2.486858 1.345183 2.442810 12 H 3.442445 3.922013 3.496904 2.187505 1.089820 13 H 2.183239 3.392060 3.959412 3.469877 2.133867 14 H 4.925055 4.226001 2.778608 2.145624 3.454280 15 H 4.602188 3.452289 2.144760 2.775537 4.223221 16 H 4.882230 4.665930 3.487796 2.139643 2.705141 17 S 5.262245 4.707263 3.655338 3.274528 4.118993 18 O 4.931787 4.112885 3.175183 3.409721 4.438545 19 O 6.441064 5.911091 4.707952 4.076044 4.919745 6 7 8 9 10 6 C 0.000000 7 H 4.873228 0.000000 8 H 2.184042 4.760765 0.000000 9 H 3.440758 2.431531 2.494469 0.000000 10 C 4.214855 1.081024 4.571074 2.633976 0.000000 11 C 3.675953 4.023362 5.307231 4.658770 2.942414 12 H 2.129989 5.612203 4.305841 5.012543 4.657325 13 H 1.089359 5.932298 2.457840 4.305194 5.301974 14 H 4.602897 3.733740 6.008052 4.929730 2.709552 15 H 4.920017 1.799468 5.561203 3.714783 1.080821 16 H 4.047443 5.103570 5.940628 5.615171 4.022701 17 S 5.000448 4.441153 6.207213 5.320757 3.688322 18 O 5.073580 3.379392 5.805565 4.471915 2.887228 19 O 5.995307 5.454401 7.434310 6.572135 4.640597 11 12 13 14 15 11 C 0.000000 12 H 2.639276 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080416 3.718595 5.562310 0.000000 15 H 2.704886 4.928451 6.004070 2.096741 0.000000 16 H 1.080439 2.441576 4.768238 1.796035 3.727591 17 S 2.929664 4.378942 5.833052 2.931486 3.397982 18 O 3.404156 4.997907 6.010132 3.230933 2.744276 19 O 3.279054 4.924524 6.778729 3.095915 4.077321 16 17 18 19 16 H 0.000000 17 S 3.312625 0.000000 18 O 4.125649 1.411498 0.000000 19 O 3.316862 1.411178 2.607017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241692 0.6107705 0.5466484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2816609791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000130 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117061170716E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122609 -0.000100838 -0.000021087 2 6 -0.000338705 -0.000057100 0.000149660 3 6 -0.000353115 0.000067632 0.000246540 4 6 -0.000205502 0.000095753 0.000200567 5 6 0.000018970 0.000037320 0.000000113 6 6 0.000058484 -0.000061995 -0.000127549 7 1 -0.000056964 0.000003564 0.000042236 8 1 -0.000006998 -0.000015456 -0.000007023 9 1 -0.000040759 -0.000011850 0.000019805 10 6 -0.000538583 0.000118489 0.000402454 11 6 -0.000272925 0.000188466 0.000368857 12 1 0.000013066 0.000009230 -0.000004546 13 1 0.000024388 -0.000003415 -0.000021633 14 1 -0.000033361 0.000020696 0.000037388 15 1 -0.000049338 0.000016474 0.000041571 16 1 -0.000015525 0.000019082 0.000033759 17 16 0.001062247 0.000053765 -0.000776004 18 8 0.000945684 0.000139957 -0.000435251 19 8 -0.000088455 -0.000519774 -0.000149859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062247 RMS 0.000275948 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068998 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 6.46040 # 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 -3.107335 0.236485 -0.609681 2 6 0 -2.328300 1.186549 -0.057696 3 6 0 -1.086106 0.860823 0.662569 4 6 0 -0.723231 -0.575959 0.779438 5 6 0 -1.622244 -1.549458 0.136217 6 6 0 -2.742722 -1.171278 -0.509075 7 1 0 -0.567393 2.895226 1.066453 8 1 0 -4.024142 0.479654 -1.143468 9 1 0 -2.584323 2.244527 -0.126424 10 6 0 -0.323487 1.846791 1.165571 11 6 0 0.375971 -0.999044 1.428961 12 1 0 -1.340495 -2.598838 0.220743 13 1 0 -3.411416 -1.894543 -0.974259 14 1 0 1.048178 -0.347088 1.967789 15 1 0 0.607232 1.682973 1.690060 16 1 0 0.651625 -2.039966 1.517287 17 16 0 2.151330 -0.137325 -0.763146 18 8 0 1.744139 1.213362 -0.795617 19 8 0 3.232630 -0.841591 -0.192664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346925 0.000000 3 C 2.468560 1.472388 0.000000 4 C 2.876399 2.526554 1.486499 0.000000 5 C 2.439560 2.832288 2.524668 1.472976 0.000000 6 C 1.457691 2.436153 2.871683 2.468403 1.347179 7 H 4.040994 2.698903 2.137985 3.486515 4.661895 8 H 1.088391 2.134124 3.469744 3.963320 3.394702 9 H 2.130566 1.090683 2.186734 3.498485 3.922869 10 C 3.673474 2.439585 1.344147 2.485681 3.779001 11 C 4.220902 3.781541 2.486791 1.345038 2.442746 12 H 3.442439 3.922046 3.497024 2.187509 1.089828 13 H 2.183269 3.392103 3.959586 3.469936 2.133864 14 H 4.924652 4.225545 2.778095 2.145332 3.454201 15 H 4.602080 3.452308 2.144542 2.775273 4.222985 16 H 4.882213 4.665933 3.487811 2.139618 2.705261 17 S 5.274168 4.724128 3.675589 3.291667 4.128297 18 O 4.952339 4.138841 3.203260 3.430799 4.453541 19 O 6.444479 5.920769 4.720288 4.082203 4.917219 6 7 8 9 10 6 C 0.000000 7 H 4.873479 0.000000 8 H 2.184049 4.761077 0.000000 9 H 3.440820 2.431948 2.494441 0.000000 10 C 4.214959 1.080986 4.571167 2.634165 0.000000 11 C 3.675853 4.023269 5.307065 4.658682 2.942345 12 H 2.129977 5.612277 4.305827 5.012566 4.657319 13 H 1.089339 5.932526 2.457819 4.305208 5.302052 14 H 4.602724 3.732971 6.007649 4.929225 2.708897 15 H 4.919872 1.799496 5.561158 3.714967 1.080816 16 H 4.047512 5.103467 5.940615 5.615161 4.022615 17 S 5.008529 4.464892 6.217859 5.339012 3.712329 18 O 5.089257 3.411620 5.825152 4.499634 2.919344 19 O 5.992800 5.476254 7.437100 6.585246 4.660276 11 12 13 14 15 11 C 0.000000 12 H 2.639202 0.000000 13 H 4.574023 2.492544 0.000000 14 H 1.080391 3.718643 5.562216 0.000000 15 H 2.704602 4.928127 6.003895 2.095881 0.000000 16 H 1.080419 2.441701 4.768360 1.796119 3.727211 17 S 2.949542 4.384053 5.837511 2.952787 3.422857 18 O 3.422773 5.008075 6.022519 3.248966 2.773389 19 O 3.288611 4.916533 6.772219 3.111900 4.100097 16 17 18 19 16 H 0.000000 17 S 3.327091 0.000000 18 O 4.138509 1.411104 0.000000 19 O 3.319883 1.410904 2.608063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150646 0.6075182 0.5445315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9421219745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000128 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118381717842E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113783 -0.000095305 -0.000018385 2 6 -0.000313867 -0.000055261 0.000135058 3 6 -0.000328654 0.000062422 0.000228207 4 6 -0.000191180 0.000088513 0.000186745 5 6 0.000018514 0.000035118 0.000002410 6 6 0.000053959 -0.000058176 -0.000113769 7 1 -0.000052878 0.000003098 0.000038338 8 1 -0.000006404 -0.000014574 -0.000006331 9 1 -0.000037655 -0.000011371 0.000017685 10 6 -0.000502436 0.000108099 0.000370853 11 6 -0.000253758 0.000175633 0.000341240 12 1 0.000012261 0.000008946 -0.000003943 13 1 0.000022716 -0.000002996 -0.000019228 14 1 -0.000031710 0.000018938 0.000035191 15 1 -0.000046580 0.000015195 0.000038568 16 1 -0.000014221 0.000017943 0.000030950 17 16 0.000993286 0.000052020 -0.000727531 18 8 0.000893492 0.000132799 -0.000392423 19 8 -0.000101103 -0.000481042 -0.000143636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993286 RMS 0.000257722 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692464 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 6.72961 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Maximum number of steps reached. 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 -3.058071 0.271733 -0.573377 2 6 0 -2.175553 1.197886 -0.124563 3 6 0 -0.931810 0.813583 0.528422 4 6 0 -0.632246 -0.603780 0.661496 5 6 0 -1.611764 -1.553282 0.143993 6 6 0 -2.766446 -1.137609 -0.432045 7 1 0 -0.094024 2.799283 0.556407 8 1 0 -3.995450 0.554685 -1.046799 9 1 0 -2.373350 2.265282 -0.228944 10 6 0 0.011390 1.761754 0.853103 11 6 0 0.594713 -1.038640 1.110045 12 1 0 -1.383342 -2.612390 0.255307 13 1 0 -3.504806 -1.848169 -0.804201 14 1 0 1.197411 -0.469879 1.811362 15 1 0 0.818350 1.592811 1.558068 16 1 0 0.849971 -2.090701 1.130922 17 16 0 1.930300 -0.169431 -0.579350 18 8 0 1.399708 1.190521 -0.523242 19 8 0 3.206344 -0.647543 -0.148176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355740 0.000000 3 C 2.455311 1.456357 0.000000 4 C 2.859382 2.499137 1.454773 0.000000 5 C 2.436617 2.821154 2.492423 1.459047 0.000000 6 C 1.446121 2.428629 2.845266 2.456749 1.355690 7 H 4.055921 2.713107 2.155382 3.446965 4.628006 8 H 1.087598 2.139218 3.454598 3.946068 3.397568 9 H 2.135817 1.090575 2.181530 3.472153 3.911589 10 C 3.698188 2.460995 1.376253 2.459011 3.758581 11 C 4.230109 3.768379 2.469673 1.376854 2.463058 12 H 3.436510 3.910256 3.466376 2.182578 1.089163 13 H 2.178724 3.392238 3.934605 3.456641 2.137671 14 H 4.934177 4.231564 2.797641 2.165125 3.441707 15 H 4.616811 3.456974 2.174955 2.780842 4.219356 16 H 4.874272 4.641643 3.460147 2.151340 2.706103 17 S 5.007844 4.351369 3.222599 2.880104 3.870980 18 O 4.551756 3.597428 2.585354 2.958371 4.128271 19 O 6.345767 5.689551 4.440382 3.923297 4.911201 6 7 8 9 10 6 C 0.000000 7 H 4.859835 0.000000 8 H 2.179961 4.778035 0.000000 9 H 3.431537 2.469263 2.495244 0.000000 10 C 4.215956 1.084254 4.595804 2.666712 0.000000 11 C 3.699355 3.938340 5.316038 4.638771 2.872019 12 H 2.135512 5.571284 4.306849 5.000630 4.629878 13 H 1.090216 5.923132 2.464405 4.304834 5.304888 14 H 4.603358 3.732310 6.015366 4.939058 2.702794 15 H 4.926105 1.814201 5.570971 3.719218 1.084760 16 H 4.053360 5.013296 5.934530 5.586916 3.952444 17 S 4.797759 3.768433 5.988102 4.957017 3.076298 18 O 4.773400 2.446424 5.457668 3.934170 2.036678 19 O 5.999581 4.823845 7.356543 6.294765 4.124925 11 12 13 14 15 11 C 0.000000 12 H 2.668327 0.000000 13 H 4.596273 2.491425 0.000000 14 H 1.085624 3.697559 5.554431 0.000000 15 H 2.678670 4.922230 6.009188 2.112472 0.000000 16 H 1.082786 2.454903 4.771541 1.791864 3.708330 17 S 2.322363 4.200586 5.692898 2.518512 2.985044 18 O 2.878333 4.776362 5.776403 2.871973 2.198105 19 O 2.925183 5.008856 6.849190 2.811969 3.692286 16 17 18 19 16 H 0.000000 17 S 2.789878 0.000000 18 O 3.715493 1.460871 0.000000 19 O 3.044879 1.429263 2.604436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253817 0.6934799 0.5933159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6668601560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.011886 -0.002866 -0.010672 Rot= 0.999997 0.001315 -0.001241 0.001412 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392328792242E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000698 -0.000242295 0.000098202 2 6 0.000473577 -0.000018757 0.000203453 3 6 -0.000228931 -0.000750024 -0.000491101 4 6 -0.000435809 0.000344921 -0.000523139 5 6 0.000250253 0.000159086 0.000249363 6 6 -0.000140834 0.000279305 0.000028900 7 1 0.000151003 -0.000073350 -0.000159110 8 1 0.000008617 0.000012031 0.000014374 9 1 0.000024132 -0.000006442 0.000008529 10 6 0.002601443 -0.000542458 -0.001934313 11 6 0.001692819 0.000525044 -0.001617547 12 1 -0.000000511 0.000009205 0.000019197 13 1 0.000005819 0.000003681 0.000009160 14 1 -0.000119635 -0.000108443 0.000029299 15 1 -0.000197385 0.000045032 0.000059889 16 1 0.000040496 0.000015662 -0.000096794 17 16 -0.001710530 -0.001102858 0.001850016 18 8 -0.002321168 0.001092727 0.002057776 19 8 -0.000092657 0.000357933 0.000193845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601443 RMS 0.000808684 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 = 0.000003593 at pt 44 Maximum DWI gradient std dev = 0.082505931 at pt 35 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.26912 # 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 -3.057900 0.270750 -0.572606 2 6 0 -2.172883 1.197397 -0.123398 3 6 0 -0.931483 0.809817 0.525212 4 6 0 -0.633372 -0.602066 0.658332 5 6 0 -1.610740 -1.552144 0.145500 6 6 0 -2.767013 -1.136180 -0.431649 7 1 0 -0.076030 2.792484 0.534944 8 1 0 -3.994950 0.555913 -1.045194 9 1 0 -2.371052 2.264640 -0.227786 10 6 0 0.028826 1.756071 0.837463 11 6 0 0.605603 -1.034133 1.096513 12 1 0 -1.383037 -2.611298 0.256780 13 1 0 -3.504311 -1.848117 -0.803448 14 1 0 1.193087 -0.473797 1.817684 15 1 0 0.814631 1.591902 1.568009 16 1 0 0.855709 -2.087610 1.120054 17 16 0 1.924890 -0.171717 -0.573834 18 8 0 1.386729 1.195079 -0.510878 19 8 0 3.205795 -0.645503 -0.147082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357836 0.000000 3 C 2.453049 1.453268 0.000000 4 C 2.855758 2.493845 1.449139 0.000000 5 C 2.435753 2.819270 2.486852 1.456329 0.000000 6 C 1.443585 2.427672 2.841067 2.454743 1.357607 7 H 4.059231 2.715604 2.159366 3.442212 4.624153 8 H 1.087528 2.140360 3.451879 3.942476 3.397957 9 H 2.136880 1.090493 2.180797 3.467383 3.909636 10 C 3.704369 2.466352 1.383868 2.455892 3.756498 11 C 4.232013 3.766681 2.467624 1.383381 2.466766 12 H 3.435003 3.908267 3.461212 2.181801 1.089054 13 H 2.177652 3.392687 3.930572 3.454234 2.138624 14 H 4.933430 4.229709 2.798562 2.167142 3.438093 15 H 4.617810 3.455680 2.178989 2.781676 4.217935 16 H 4.872709 4.637866 3.455860 2.153459 2.705522 17 S 5.002397 4.343858 3.214059 2.871957 3.863120 18 O 4.540146 3.580640 2.568271 2.945774 4.118602 19 O 6.344641 5.685685 4.437004 3.922981 4.909848 6 7 8 9 10 6 C 0.000000 7 H 4.859022 0.000000 8 H 2.178862 4.780902 0.000000 9 H 3.429857 2.475379 2.494985 0.000000 10 C 4.218113 1.084742 4.601690 2.674474 0.000000 11 C 3.704083 3.927210 5.317916 4.636394 2.860947 12 H 2.136656 5.566552 4.306790 4.998575 4.626496 13 H 1.090274 5.922802 2.465467 4.304699 5.307148 14 H 4.602244 3.731578 6.014325 4.938226 2.699750 15 H 4.926382 1.817112 5.570832 3.718337 1.085421 16 H 4.054271 5.002580 5.933413 5.583076 3.941760 17 S 4.792114 3.744270 5.982986 4.950828 3.050112 18 O 4.763887 2.405226 5.445777 3.917272 1.994151 19 O 5.999682 4.801592 7.355320 6.290999 4.102441 11 12 13 14 15 11 C 0.000000 12 H 2.673441 0.000000 13 H 4.600414 2.491251 0.000000 14 H 1.085911 3.693474 5.551994 0.000000 15 H 2.676203 4.920971 6.009226 2.114871 0.000000 16 H 1.083014 2.455906 4.771476 1.790225 3.706907 17 S 2.296593 4.193311 5.686762 2.519156 2.988397 18 O 2.857140 4.769633 5.767920 2.871383 2.192381 19 O 2.908360 5.008476 6.848548 2.817939 3.696645 16 17 18 19 16 H 0.000000 17 S 2.771831 0.000000 18 O 3.703777 1.470276 0.000000 19 O 3.034503 1.430842 2.613252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385242 0.6958680 0.5945704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9836812365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 -0.000079 -0.000116 Rot= 1.000000 0.000029 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464259564734E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015226 -0.000512516 0.000217424 2 6 0.001005422 -0.000076100 0.000497774 3 6 -0.000318137 -0.001528505 -0.001142493 4 6 -0.000803350 0.000661276 -0.001170973 5 6 0.000508444 0.000377825 0.000581742 6 6 -0.000317845 0.000586165 0.000061144 7 1 0.000425948 -0.000159826 -0.000501216 8 1 0.000012732 0.000031048 0.000039117 9 1 0.000060148 -0.000016078 0.000024382 10 6 0.006154543 -0.001628247 -0.004899959 11 6 0.003885899 0.001425253 -0.004114853 12 1 0.000010839 0.000025531 0.000027893 13 1 0.000016021 0.000003687 0.000016036 14 1 -0.000217646 -0.000198773 0.000138378 15 1 -0.000298358 0.000063246 0.000183882 16 1 0.000133930 0.000072013 -0.000246034 17 16 -0.004305917 -0.002395242 0.004557133 18 8 -0.005698085 0.002447672 0.005270462 19 8 -0.000239361 0.000821571 0.000460162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154543 RMS 0.001967154 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 = 0.000005289 at pt 68 Maximum DWI gradient std dev = 0.038553609 at pt 20 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.53819 # 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 -3.057883 0.269439 -0.571914 2 6 0 -2.170224 1.196963 -0.121965 3 6 0 -0.931810 0.805708 0.521972 4 6 0 -0.635154 -0.600244 0.655044 5 6 0 -1.609564 -1.550972 0.147102 6 6 0 -2.767787 -1.134599 -0.431405 7 1 0 -0.060046 2.786334 0.515652 8 1 0 -3.994425 0.557082 -1.043880 9 1 0 -2.368908 2.263968 -0.226799 10 6 0 0.046841 1.750571 0.821906 11 6 0 0.616728 -1.029555 1.083595 12 1 0 -1.382556 -2.610219 0.257752 13 1 0 -3.503690 -1.848158 -0.803009 14 1 0 1.187333 -0.478587 1.825623 15 1 0 0.809389 1.592380 1.578926 16 1 0 0.860540 -2.084678 1.110956 17 16 0 1.919896 -0.174349 -0.568670 18 8 0 1.373597 1.200677 -0.498647 19 8 0 3.205463 -0.643809 -0.145985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360402 0.000000 3 C 2.450379 1.449623 0.000000 4 C 2.851560 2.487999 1.443057 0.000000 5 C 2.434853 2.817425 2.480689 1.453053 0.000000 6 C 1.440563 2.426730 2.836288 2.452353 1.359970 7 H 4.062583 2.717629 2.163999 3.437890 4.620504 8 H 1.087474 2.141747 3.448669 3.938331 3.398513 9 H 2.138209 1.090397 2.180008 3.462263 3.907707 10 C 3.711577 2.472399 1.393013 2.453425 3.754894 11 C 4.234485 3.765350 2.466086 1.391105 2.470885 12 H 3.433293 3.906308 3.455653 2.180929 1.088936 13 H 2.176320 3.393334 3.925958 3.451334 2.139800 14 H 4.932504 4.227737 2.799944 2.169451 3.433669 15 H 4.618666 3.453618 2.183524 2.783499 4.216885 16 H 4.871136 4.634091 3.451630 2.156038 2.704676 17 S 4.997524 4.336949 3.206593 2.864811 3.855452 18 O 4.528862 3.563786 2.551973 2.934179 4.109479 19 O 6.343890 5.682167 4.434444 3.923504 4.908496 6 7 8 9 10 6 C 0.000000 7 H 4.858240 0.000000 8 H 2.177510 4.783413 0.000000 9 H 3.428006 2.480916 2.494671 0.000000 10 C 4.221034 1.085367 4.608406 2.683134 0.000000 11 C 3.709610 3.916834 5.320366 4.634485 2.849974 12 H 2.138050 5.562223 4.306728 4.996537 4.623629 13 H 1.090325 5.922505 2.466581 4.304571 5.310130 14 H 4.600816 3.732518 6.013092 4.937702 2.697650 15 H 4.926869 1.819888 5.570240 3.716617 1.086085 16 H 4.055403 4.992858 5.932361 5.579396 3.931259 17 S 4.786993 3.723113 5.978295 4.945312 3.024460 18 O 4.754903 2.366103 5.433889 3.900107 1.951032 19 O 6.000172 4.781965 7.354368 6.287711 4.080044 11 12 13 14 15 11 C 0.000000 12 H 2.679115 0.000000 13 H 4.605131 2.491016 0.000000 14 H 1.086168 3.688686 5.548976 0.000000 15 H 2.675260 4.920566 6.009457 2.119578 0.000000 16 H 1.083273 2.456752 4.771343 1.788036 3.707071 17 S 2.271476 4.186003 5.680831 2.522271 2.994450 18 O 2.837300 4.763554 5.759858 2.873475 2.188167 19 O 2.891749 5.007962 6.847983 2.826196 3.703651 16 17 18 19 16 H 0.000000 17 S 2.755492 0.000000 18 O 3.694267 1.481230 0.000000 19 O 3.025668 1.432388 2.623400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508515 0.6980858 0.5956997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2718929400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 -0.000070 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610263420219E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 -0.000058455 -0.000961186 0.000371237 2 6 0.001681658 -0.000180573 0.000979482 3 6 -0.000578219 -0.002604795 -0.002011406 4 6 -0.001425110 0.001081305 -0.002068609 5 6 0.000858242 0.000708401 0.001047248 6 6 -0.000591819 0.001038482 0.000069316 7 1 0.000733377 -0.000278132 -0.000867632 8 1 0.000025390 0.000056185 0.000054800 9 1 0.000103246 -0.000032820 0.000044836 10 6 0.011131982 -0.003105757 -0.009024074 11 6 0.006852791 0.002696101 -0.007311214 12 1 0.000024162 0.000049176 0.000040924 13 1 0.000035496 0.000000583 0.000016233 14 1 -0.000384389 -0.000323674 0.000332379 15 1 -0.000466077 0.000103932 0.000414749 16 1 0.000221200 0.000135879 -0.000413680 17 16 -0.007475530 -0.004540305 0.007883738 18 8 -0.010455074 0.004917517 0.009580420 19 8 -0.000232871 0.001239680 0.000861253 ------------------------------------------------------------------- Cartesian Forces: Max 0.011131982 RMS 0.003550729 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016232236 at pt 11 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.80731 # 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 -3.057978 0.267850 -0.571293 2 6 0 -2.167578 1.196596 -0.120302 3 6 0 -0.932669 0.801443 0.518667 4 6 0 -0.637438 -0.598462 0.651641 5 6 0 -1.608263 -1.549781 0.148814 6 6 0 -2.768738 -1.132894 -0.431287 7 1 0 -0.045765 2.780820 0.498531 8 1 0 -3.993830 0.558210 -1.042902 9 1 0 -2.366928 2.263290 -0.225922 10 6 0 0.065309 1.745226 0.806446 11 6 0 0.627970 -1.024985 1.071288 12 1 0 -1.382050 -2.609183 0.258481 13 1 0 -3.502962 -1.848274 -0.802815 14 1 0 1.180541 -0.483979 1.834416 15 1 0 0.802832 1.593880 1.590238 16 1 0 0.864695 -2.081932 1.103056 17 16 0 1.915260 -0.177276 -0.563812 18 8 0 1.360332 1.207188 -0.486556 19 8 0 3.205326 -0.642399 -0.144873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363369 0.000000 3 C 2.447381 1.445485 0.000000 4 C 2.846942 2.481825 1.436864 0.000000 5 C 2.433930 2.815643 2.474161 1.449257 0.000000 6 C 1.437131 2.425826 2.831117 2.449652 1.362724 7 H 4.066075 2.719339 2.169087 3.434104 4.617122 8 H 1.087448 2.143344 3.445049 3.933793 3.399227 9 H 2.139768 1.090289 2.179107 3.457004 3.905830 10 C 3.719641 2.479040 1.403390 2.451671 3.753718 11 C 4.237418 3.764359 2.465122 1.399744 2.475299 12 H 3.431411 3.904419 3.449929 2.179913 1.088821 13 H 2.174763 3.394158 3.920933 3.447999 2.141163 14 H 4.931300 4.225536 2.801636 2.171891 3.428500 15 H 4.619137 3.450668 2.188192 2.785984 4.215885 16 H 4.869526 4.630338 3.447591 2.158903 2.703569 17 S 4.993124 4.330565 3.200055 2.858494 3.847963 18 O 4.517853 3.546886 2.536328 2.923516 4.100869 19 O 6.343450 5.678961 4.432603 3.924691 4.907161 6 7 8 9 10 6 C 0.000000 7 H 4.857603 0.000000 8 H 2.175949 4.785731 0.000000 9 H 3.426031 2.486055 2.494305 0.000000 10 C 4.224616 1.086096 4.615810 2.692574 0.000000 11 C 3.715778 3.907189 5.323283 4.633025 2.839154 12 H 2.139653 5.558364 4.306666 4.994559 4.621254 13 H 1.090360 5.922349 2.467744 4.304455 5.313711 14 H 4.599055 3.734613 6.011591 4.937309 2.696260 15 H 4.927268 1.822298 5.569021 3.714018 1.086819 16 H 4.056689 4.984050 5.931336 5.575888 3.920986 17 S 4.782323 3.704663 5.973927 4.940412 2.999324 18 O 4.746394 2.328911 5.421968 3.882751 1.907466 19 O 6.001005 4.764661 7.353622 6.284872 4.057766 11 12 13 14 15 11 C 0.000000 12 H 2.685241 0.000000 13 H 4.610278 2.490703 0.000000 14 H 1.086456 3.683331 5.545402 0.000000 15 H 2.675507 4.920673 6.009574 2.125979 0.000000 16 H 1.083598 2.457471 4.771097 1.785525 3.708472 17 S 2.247060 4.178827 5.675076 2.526931 3.002403 18 O 2.818834 4.758195 5.752173 2.877374 2.184814 19 O 2.875445 5.007490 6.847492 2.835919 3.712618 16 17 18 19 16 H 0.000000 17 S 2.740411 0.000000 18 O 3.686575 1.493537 0.000000 19 O 3.017969 1.433918 2.634714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623939 0.7001554 0.5967136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5362901063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851654344092E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146776 -0.001611384 0.000541476 2 6 0.002482077 -0.000268306 0.001653473 3 6 -0.001051283 -0.003863659 -0.003115625 4 6 -0.002307952 0.001477843 -0.003213007 5 6 0.001317630 0.001101642 0.001659360 6 6 -0.000996725 0.001632713 0.000043136 7 1 0.001038710 -0.000401810 -0.001223128 8 1 0.000044842 0.000086450 0.000061601 9 1 0.000150767 -0.000052884 0.000063601 10 6 0.017352316 -0.004870699 -0.014052139 11 6 0.010454721 0.004213931 -0.010956890 12 1 0.000039281 0.000075384 0.000048325 13 1 0.000063040 -0.000006249 0.000008960 14 1 -0.000614398 -0.000493297 0.000600495 15 1 -0.000708819 0.000194109 0.000708430 16 1 0.000306404 0.000203105 -0.000582532 17 16 -0.010974451 -0.007574577 0.011612124 18 8 -0.016345571 0.008538364 0.014771278 19 8 -0.000103815 0.001619325 0.001371062 ------------------------------------------------------------------- Cartesian Forces: Max 0.017352316 RMS 0.005485143 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008383555 at pt 15 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.07647 # 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 -3.058154 0.266059 -0.570712 2 6 0 -2.164959 1.196307 -0.118458 3 6 0 -0.933859 0.797259 0.515276 4 6 0 -0.639990 -0.596887 0.648140 5 6 0 -1.606871 -1.548600 0.150615 6 6 0 -2.769834 -1.131112 -0.431253 7 1 0 -0.032877 2.775826 0.483269 8 1 0 -3.993172 0.559321 -1.042201 9 1 0 -2.365077 2.262629 -0.225151 10 6 0 0.084083 1.739953 0.791036 11 6 0 0.639200 -1.020459 1.059503 12 1 0 -1.381564 -2.608220 0.259018 13 1 0 -3.502149 -1.848449 -0.802799 14 1 0 1.173064 -0.489792 1.843494 15 1 0 0.795237 1.596244 1.601348 16 1 0 0.868464 -2.079347 1.095854 17 16 0 1.910881 -0.180454 -0.559184 18 8 0 1.346975 1.214467 -0.474547 19 8 0 3.205339 -0.641178 -0.143739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366635 0.000000 3 C 2.444211 1.440994 0.000000 4 C 2.842146 2.475631 1.430964 0.000000 5 C 2.433007 2.813961 2.467585 1.445042 0.000000 6 C 1.433410 2.424993 2.825834 2.446778 1.365778 7 H 4.069657 2.720796 2.174286 3.430884 4.613976 8 H 1.087457 2.145091 3.441183 3.929109 3.400084 9 H 2.141509 1.090172 2.178055 3.451868 3.904042 10 C 3.728320 2.486145 1.414539 2.450617 3.752871 11 C 4.240656 3.763636 2.464711 1.408886 2.479889 12 H 3.429414 3.902642 3.444328 2.178717 1.088719 13 H 2.173048 3.395134 3.915763 3.444355 2.142658 14 H 4.929798 4.223101 2.803532 2.174283 3.422712 15 H 4.619075 3.446801 2.192647 2.788961 4.214830 16 H 4.867926 4.626674 3.443879 2.161844 2.702305 17 S 4.989069 4.324602 3.194203 2.852716 3.840601 18 O 4.507093 3.529987 2.521114 2.913668 4.092747 19 O 6.343242 5.676010 4.431294 3.926269 4.905856 6 7 8 9 10 6 C 0.000000 7 H 4.857103 0.000000 8 H 2.174253 4.787890 0.000000 9 H 3.424001 2.490860 2.493897 0.000000 10 C 4.228693 1.086938 4.623706 2.702630 0.000000 11 C 3.722380 3.898143 5.326513 4.631921 2.828446 12 H 2.141405 5.554926 4.306620 4.992683 4.619282 13 H 1.090368 5.922308 2.468961 4.304366 5.317706 14 H 4.596979 3.737482 6.009814 4.936958 2.695423 15 H 4.927440 1.824086 5.567083 3.710492 1.087656 16 H 4.058130 4.975981 5.930375 5.572575 3.910910 17 S 4.777993 3.688428 5.969792 4.935996 2.974601 18 O 4.738326 2.293305 5.410048 3.865252 1.863528 19 O 6.002116 4.749221 7.353026 6.282377 4.035570 11 12 13 14 15 11 C 0.000000 12 H 2.691700 0.000000 13 H 4.615681 2.490298 0.000000 14 H 1.086858 3.677557 5.541338 0.000000 15 H 2.676766 4.921161 6.009438 2.133760 0.000000 16 H 1.084032 2.458176 4.770792 1.782815 3.710910 17 S 2.223270 4.171774 5.669431 2.532375 3.011514 18 O 2.801634 4.753523 5.744842 2.882370 2.181630 19 O 2.859496 5.007110 6.847062 2.846428 3.722899 16 17 18 19 16 H 0.000000 17 S 2.726092 0.000000 18 O 3.680264 1.506970 0.000000 19 O 3.010964 1.435438 2.646954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732491 0.7021130 0.5976301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7833293419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120168399735E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263792 -0.002357440 0.000729625 2 6 0.003296530 -0.000304390 0.002434634 3 6 -0.001578051 -0.004978940 -0.004371791 4 6 -0.003211559 0.001652066 -0.004483968 5 6 0.001822765 0.001481607 0.002341346 6 6 -0.001484148 0.002270901 0.000005731 7 1 0.001310350 -0.000513861 -0.001525202 8 1 0.000069460 0.000119501 0.000060311 9 1 0.000196618 -0.000071419 0.000078740 10 6 0.024041747 -0.006772628 -0.019435427 11 6 0.014188709 0.005772255 -0.014611568 12 1 0.000050699 0.000097504 0.000049564 13 1 0.000094466 -0.000016496 -0.000003178 14 1 -0.000866586 -0.000682152 0.000867000 15 1 -0.000992044 0.000324878 0.000981822 16 1 0.000397887 0.000268079 -0.000758801 17 16 -0.014520130 -0.011153991 0.015408167 18 8 -0.022643000 0.012878434 0.020299525 19 8 0.000090079 0.001986091 0.001933469 ------------------------------------------------------------------- Cartesian Forces: Max 0.024041747 RMS 0.007552046 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 = 0.000001681 at pt 25 Maximum DWI gradient std dev = 0.005519169 at pt 12 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.34564 # 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 -3.058378 0.264159 -0.570134 2 6 0 -2.162396 1.196094 -0.116489 3 6 0 -0.935141 0.793378 0.511779 4 6 0 -0.642547 -0.595659 0.644562 5 6 0 -1.605440 -1.547458 0.152473 6 6 0 -2.771031 -1.129311 -0.431254 7 1 0 -0.021041 2.771199 0.469487 8 1 0 -3.992459 0.560439 -1.041702 9 1 0 -2.363321 2.262007 -0.224457 10 6 0 0.103020 1.734633 0.775592 11 6 0 0.650300 -1.015979 1.048101 12 1 0 -1.381139 -2.607352 0.259416 13 1 0 -3.501275 -1.848672 -0.802895 14 1 0 1.165274 -0.495830 1.852313 15 1 0 0.786926 1.599295 1.611708 16 1 0 0.872146 -2.076868 1.088863 17 16 0 1.906639 -0.183841 -0.554687 18 8 0 1.333564 1.222355 -0.462544 19 8 0 3.205444 -0.640047 -0.142582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370066 0.000000 3 C 2.441054 1.436334 0.000000 4 C 2.837431 2.469720 1.425716 0.000000 5 C 2.432108 2.812404 2.461283 1.440567 0.000000 6 C 1.429551 2.424257 2.820733 2.443892 1.369010 7 H 4.073264 2.722082 2.179253 3.428215 4.611032 8 H 1.087504 2.146906 3.437260 3.924533 3.401050 9 H 2.143360 1.090044 2.176835 3.447101 3.902368 10 C 3.737340 2.493580 1.425951 2.450163 3.752230 11 C 4.244024 3.763084 2.464760 1.418086 2.484549 12 H 3.427370 3.901009 3.439122 2.177329 1.088634 13 H 2.171265 3.396226 3.910734 3.440566 2.144213 14 H 4.927989 4.220448 2.805501 2.176430 3.416465 15 H 4.618375 3.442054 2.196557 2.792237 4.213649 16 H 4.866386 4.623160 3.440586 2.164644 2.701025 17 S 4.985212 4.318945 3.188734 2.847129 3.833305 18 O 4.496540 3.513145 2.506063 2.904457 4.085077 19 O 6.343175 5.673254 4.430276 3.927926 4.904595 6 7 8 9 10 6 C 0.000000 7 H 4.856723 0.000000 8 H 2.172507 4.789918 0.000000 9 H 3.421991 2.495418 2.493454 0.000000 10 C 4.233063 1.087916 4.631872 2.713127 0.000000 11 C 3.729188 3.889501 5.329877 4.631037 2.817737 12 H 2.143229 5.551829 4.306599 4.990938 4.617574 13 H 1.090345 5.922347 2.470244 4.304324 5.321901 14 H 4.594614 3.740726 6.007765 4.936559 2.694936 15 H 4.927275 1.825059 5.564380 3.706042 1.088639 16 H 4.059725 4.968417 5.929510 5.569461 3.900928 17 S 4.773861 3.673846 5.965777 4.931914 2.950123 18 O 4.730646 2.258884 5.398155 3.847664 1.819244 19 O 6.003413 4.735128 7.352510 6.280109 4.013376 11 12 13 14 15 11 C 0.000000 12 H 2.698376 0.000000 13 H 4.621162 2.489794 0.000000 14 H 1.087432 3.671520 5.536875 0.000000 15 H 2.678801 4.921897 6.008947 2.142566 0.000000 16 H 1.084603 2.459001 4.770496 1.780017 3.714136 17 S 2.199949 4.164811 5.663815 2.537836 3.021026 18 O 2.785505 4.749472 5.737832 2.887740 2.177939 19 O 2.843908 5.006858 6.846668 2.857044 3.733821 16 17 18 19 16 H 0.000000 17 S 2.712008 0.000000 18 O 3.674866 1.521279 0.000000 19 O 3.004195 1.436959 2.659859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835805 0.7040024 0.5984734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0209501824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165894557204E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376053 -0.003019178 0.000940243 2 6 0.003973136 -0.000280395 0.003183604 3 6 -0.001883774 -0.005608797 -0.005628117 4 6 -0.003787591 0.001469830 -0.005699120 5 6 0.002258858 0.001760945 0.002970433 6 6 -0.001955611 0.002807430 -0.000001441 7 1 0.001520174 -0.000602321 -0.001742330 8 1 0.000095885 0.000151928 0.000054972 9 1 0.000234325 -0.000083672 0.000090834 10 6 0.030122230 -0.008647039 -0.024460236 11 6 0.017413413 0.007153988 -0.017832558 12 1 0.000053082 0.000109869 0.000047209 13 1 0.000123636 -0.000028826 -0.000015491 14 1 -0.001082701 -0.000852020 0.001049222 15 1 -0.001257868 0.000468445 0.001145865 16 1 0.000502684 0.000327087 -0.000947147 17 16 -0.017846196 -0.014715878 0.018928931 18 8 -0.028370934 0.017208100 0.025441120 19 8 0.000263307 0.002380503 0.002474006 ------------------------------------------------------------------- Cartesian Forces: Max 0.030122230 RMS 0.009459123 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 = 0.000004937 at pt 27 Maximum DWI gradient std dev = 0.004461201 at pt 25 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.61482 # 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 -3.058625 0.262240 -0.569524 2 6 0 -2.159919 1.195951 -0.114442 3 6 0 -0.936295 0.789948 0.508159 4 6 0 -0.644881 -0.594847 0.640914 5 6 0 -1.604020 -1.546384 0.154355 6 6 0 -2.772286 -1.127547 -0.431246 7 1 0 -0.009989 2.766817 0.456855 8 1 0 -3.991696 0.561584 -1.041328 9 1 0 -2.361636 2.261435 -0.223801 10 6 0 0.121987 1.729160 0.760040 11 6 0 0.661189 -1.011531 1.036925 12 1 0 -1.380806 -2.606593 0.259730 13 1 0 -3.500365 -1.848938 -0.803045 14 1 0 1.157488 -0.501934 1.860440 15 1 0 0.778223 1.602846 1.620889 16 1 0 0.875996 -2.074433 1.081690 17 16 0 1.902418 -0.187398 -0.550220 18 8 0 1.320147 1.230705 -0.450483 19 8 0 3.205586 -0.638919 -0.141397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373531 0.000000 3 C 2.438065 1.431687 0.000000 4 C 2.833005 2.464318 1.421338 0.000000 5 C 2.431253 2.810992 2.455500 1.436005 0.000000 6 C 1.425699 2.423633 2.816049 2.441137 1.372296 7 H 4.076830 2.723270 2.183732 3.426039 4.608269 8 H 1.087579 2.148708 3.433444 3.920261 3.402085 9 H 2.145251 1.089911 2.175463 3.442866 3.900829 10 C 3.746450 2.501225 1.437193 2.450160 3.751686 11 C 4.247374 3.762615 2.465131 1.426979 2.489211 12 H 3.425338 3.899534 3.434501 2.175779 1.088565 13 H 2.169502 3.397399 3.906076 3.436794 2.145758 14 H 4.925880 4.217601 2.807409 2.178166 3.409916 15 H 4.616983 3.436512 2.199668 2.795608 4.212297 16 H 4.864955 4.619840 3.437734 2.167147 2.699864 17 S 4.981415 4.313484 3.183341 2.841398 3.826013 18 O 4.486172 3.496425 2.490942 2.895707 4.077843 19 O 6.343163 5.670637 4.429307 3.929383 4.903395 6 7 8 9 10 6 C 0.000000 7 H 4.856447 0.000000 8 H 2.170789 4.791826 0.000000 9 H 3.420068 2.499789 2.492978 0.000000 10 C 4.237541 1.089068 4.640103 2.723903 0.000000 11 C 3.736005 3.881091 5.333214 4.630249 2.806918 12 H 2.145050 5.549012 4.306605 4.989342 4.616000 13 H 1.090293 5.922437 2.471599 4.304346 5.326111 14 H 4.591986 3.744033 6.005450 4.936041 2.694610 15 H 4.926704 1.825125 5.560913 3.700721 1.089799 16 H 4.061469 4.961158 5.928762 5.566536 3.890927 17 S 4.769789 3.660449 5.961774 4.928031 2.925733 18 O 4.723318 2.225345 5.386326 3.830054 1.774658 19 O 6.004808 4.721955 7.352004 6.277962 3.991111 11 12 13 14 15 11 C 0.000000 12 H 2.705181 0.000000 13 H 4.626583 2.489189 0.000000 14 H 1.088199 3.665351 5.532103 0.000000 15 H 2.681357 4.922757 6.008043 2.152051 0.000000 16 H 1.085315 2.460075 4.770283 1.777201 3.717886 17 S 2.176896 4.157894 5.658153 2.542663 3.030265 18 O 2.770240 4.745989 5.731129 2.892899 2.173190 19 O 2.828646 5.006760 6.846291 2.867198 3.744764 16 17 18 19 16 H 0.000000 17 S 2.697698 0.000000 18 O 3.669982 1.536231 0.000000 19 O 2.997271 1.438490 2.673183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935650 0.7058652 0.5992676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2566241326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000039 -0.000008 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220682042787E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453621 -0.003447265 0.001175020 2 6 0.004405723 -0.000209000 0.003778458 3 6 -0.001768906 -0.005623804 -0.006745242 4 6 -0.003812679 0.000959225 -0.006718433 5 6 0.002532166 0.001881171 0.003442172 6 6 -0.002319830 0.003133045 0.000056589 7 1 0.001648579 -0.000659885 -0.001860016 8 1 0.000120178 0.000180478 0.000050862 9 1 0.000259628 -0.000087356 0.000102297 10 6 0.034684116 -0.010308035 -0.028493702 11 6 0.019683549 0.008205413 -0.020339627 12 1 0.000043899 0.000109921 0.000045432 13 1 0.000145186 -0.000041143 -0.000023191 14 1 -0.001217764 -0.000973372 0.001100619 15 1 -0.001452762 0.000594092 0.001154529 16 1 0.000620497 0.000376844 -0.001142208 17 16 -0.020767593 -0.017766060 0.021939825 18 8 -0.032687115 0.020839715 0.029545316 19 8 0.000336749 0.002836016 0.002931298 ------------------------------------------------------------------- Cartesian Forces: Max 0.034684116 RMS 0.010963584 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 = 0.000006880 at pt 28 Maximum DWI gradient std dev = 0.003721255 at pt 25 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.88401 # 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 -3.058874 0.260371 -0.568848 2 6 0 -2.157542 1.195869 -0.112352 3 6 0 -0.937148 0.787026 0.504386 4 6 0 -0.646829 -0.594456 0.637179 5 6 0 -1.602653 -1.545402 0.156236 6 6 0 -2.773563 -1.125860 -0.431189 7 1 0 0.000433 2.762614 0.445138 8 1 0 -3.990887 0.562772 -1.041008 9 1 0 -2.360008 2.260925 -0.223137 10 6 0 0.140860 1.723481 0.744354 11 6 0 0.671842 -1.007097 1.025819 12 1 0 -1.380599 -2.605955 0.260013 13 1 0 -3.499444 -1.849241 -0.803203 14 1 0 1.149949 -0.507996 1.867573 15 1 0 0.769408 1.606730 1.628609 16 1 0 0.880203 -2.071988 1.074052 17 16 0 1.898113 -0.191110 -0.545688 18 8 0 1.306796 1.239400 -0.438343 19 8 0 3.205714 -0.637714 -0.140178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376933 0.000000 3 C 2.435348 1.427194 0.000000 4 C 2.828992 2.459536 1.417890 0.000000 5 C 2.430462 2.809735 2.450372 1.431504 0.000000 6 C 1.421967 2.423132 2.811913 2.438606 1.375541 7 H 4.080288 2.724397 2.187583 3.424288 4.605687 8 H 1.087671 2.150434 3.429848 3.916403 3.403153 9 H 2.147125 1.089775 2.173983 3.439234 3.899441 10 C 3.755461 2.508978 1.447976 2.450463 3.751175 11 C 4.250609 3.762168 2.465687 1.435341 2.493847 12 H 3.423368 3.898226 3.430552 2.174121 1.088509 13 H 2.167830 3.398628 3.901929 3.433162 2.147244 14 H 4.923488 4.214589 2.809152 2.179393 3.403190 15 H 4.614894 3.430275 2.201846 2.798907 4.210759 16 H 4.863676 4.616746 3.435294 2.169282 2.698935 17 S 4.977559 4.308112 3.177752 2.835241 3.818660 18 O 4.476003 3.479914 2.475614 2.887287 4.071061 19 O 6.343136 5.668096 4.428165 3.930424 4.902259 6 7 8 9 10 6 C 0.000000 7 H 4.856258 0.000000 8 H 2.169155 4.793597 0.000000 9 H 3.418279 2.503990 2.492470 0.000000 10 C 4.241993 1.090435 4.648235 2.734817 0.000000 11 C 3.742698 3.872816 5.336412 4.629468 2.795929 12 H 2.146809 5.546446 4.306633 4.987906 4.614481 13 H 1.090219 5.922559 2.473028 4.304446 5.330205 14 H 4.589119 3.747213 6.002881 4.935362 2.694322 15 H 4.925694 1.824279 5.556718 3.694615 1.091151 16 H 4.063362 4.954080 5.928149 5.563794 3.880839 17 S 4.765651 3.647933 5.957684 4.924237 2.901346 18 O 4.716338 2.192557 5.374614 3.812516 1.729889 19 O 6.006224 4.709421 7.351443 6.275846 3.968749 11 12 13 14 15 11 C 0.000000 12 H 2.712069 0.000000 13 H 4.631863 2.488484 0.000000 14 H 1.089146 3.659147 5.527100 0.000000 15 H 2.684207 4.923648 6.006708 2.161940 0.000000 16 H 1.086156 2.461504 4.770221 1.774404 3.721932 17 S 2.153883 4.150973 5.652374 2.546369 3.038712 18 O 2.755664 4.743053 5.724751 2.897455 2.167027 19 O 2.813627 5.006834 6.845914 2.876466 3.755226 16 17 18 19 16 H 0.000000 17 S 2.682798 0.000000 18 O 3.665326 1.551624 0.000000 19 O 2.989899 1.440039 2.686698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033569 0.7077354 0.6000330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4962126632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281842138569E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481799 -0.003582138 0.001430769 2 6 0.004572273 -0.000111624 0.004157940 3 6 -0.001205929 -0.005132336 -0.007646280 4 6 -0.003277180 0.000270897 -0.007493266 5 6 0.002611924 0.001830071 0.003708195 6 6 -0.002529849 0.003215251 0.000194143 7 1 0.001685284 -0.000681272 -0.001878637 8 1 0.000139221 0.000202856 0.000052332 9 1 0.000271246 -0.000082958 0.000115891 10 6 0.037219899 -0.011551829 -0.031105692 11 6 0.020873323 0.008856731 -0.022045719 12 1 0.000023825 0.000098348 0.000048031 13 1 0.000155863 -0.000051275 -0.000023001 14 1 -0.001254878 -0.001035208 0.001022044 15 1 -0.001547262 0.000680507 0.001017761 16 1 0.000743325 0.000413687 -0.001329924 17 16 -0.023186131 -0.020043528 0.024330250 18 8 -0.035079101 0.023339354 0.032168820 19 8 0.000265946 0.003364464 0.003276343 ------------------------------------------------------------------- Cartesian Forces: Max 0.037219899 RMS 0.011931348 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 = 0.000007628 at pt 19 Maximum DWI gradient std dev = 0.003119960 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.15320 # 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 -3.059111 0.258603 -0.568076 2 6 0 -2.155263 1.195842 -0.110236 3 6 0 -0.937581 0.784596 0.500417 4 6 0 -0.648288 -0.594451 0.633308 5 6 0 -1.601359 -1.544533 0.158103 6 6 0 -2.774841 -1.124276 -0.431047 7 1 0 0.010276 2.758585 0.434186 8 1 0 -3.990033 0.564012 -1.040676 9 1 0 -2.358427 2.260483 -0.222412 10 6 0 0.159507 1.717601 0.728561 11 6 0 0.682291 -1.002661 1.014620 12 1 0 -1.380543 -2.605447 0.260317 13 1 0 -3.498538 -1.849572 -0.803321 14 1 0 1.142830 -0.513968 1.873528 15 1 0 0.760706 1.610817 1.634725 16 1 0 0.884912 -2.069498 1.065740 17 16 0 1.893624 -0.194982 -0.541000 18 8 0 1.293616 1.248348 -0.426146 19 8 0 3.205779 -0.636360 -0.138913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380209 0.000000 3 C 2.432948 1.422945 0.000000 4 C 2.825436 2.455398 1.415316 0.000000 5 C 2.429748 2.808642 2.445940 1.427172 0.000000 6 C 1.418429 2.422756 2.808370 2.436348 1.378685 7 H 4.083574 2.725458 2.190765 3.422894 4.603304 8 H 1.087769 2.152047 3.426527 3.912993 3.404232 9 H 2.148945 1.089642 2.172448 3.436201 3.898216 10 C 3.764232 2.516739 1.458132 2.450957 3.750679 11 C 4.253680 3.761705 2.466308 1.443078 2.498460 12 H 3.421492 3.897089 3.427281 2.172424 1.088461 13 H 2.166296 3.399897 3.898343 3.429746 2.148645 14 H 4.920833 4.211435 2.810659 2.180075 3.396368 15 H 4.612138 3.423444 2.203060 2.802018 4.209037 16 H 4.862584 4.613895 3.433208 2.171052 2.698321 17 S 4.973535 4.302724 3.171725 2.828408 3.811160 18 O 4.466091 3.463715 2.460046 2.879122 4.064777 19 O 6.343026 5.665559 4.426656 3.930893 4.901181 6 7 8 9 10 6 C 0.000000 7 H 4.856142 0.000000 8 H 2.167639 4.795189 0.000000 9 H 3.416654 2.507983 2.491929 0.000000 10 C 4.246334 1.092050 4.656141 2.745735 0.000000 11 C 3.749200 3.864644 5.339411 4.628641 2.784773 12 H 2.148469 5.544136 4.306680 4.986639 4.612998 13 H 1.090129 5.922694 2.474528 4.304633 5.334106 14 H 4.586031 3.750197 6.000075 4.934505 2.694025 15 H 4.924250 1.822583 5.551855 3.687820 1.092692 16 H 4.065416 4.947143 5.927685 5.561234 3.870661 17 S 4.761327 3.636144 5.953416 4.920441 2.876963 18 O 4.709746 2.160544 5.363106 3.795174 1.685156 19 O 6.007597 4.697375 7.350767 6.273680 3.946317 11 12 13 14 15 11 C 0.000000 12 H 2.719040 0.000000 13 H 4.636971 2.487686 0.000000 14 H 1.090248 3.652964 5.521925 0.000000 15 H 2.687181 4.924513 6.004958 2.172039 0.000000 16 H 1.087111 2.463379 4.770367 1.771642 3.726108 17 S 2.130639 4.143985 5.646405 2.548605 3.046012 18 O 2.741635 4.740685 5.718751 2.901205 2.159298 19 O 2.798715 5.007098 6.845524 2.884555 3.764834 16 17 18 19 16 H 0.000000 17 S 2.667006 0.000000 18 O 3.660719 1.567291 0.000000 19 O 2.981861 1.441610 2.700184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130810 0.7096412 0.6007857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7439164674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346233068950E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459580 -0.003440920 0.001700715 2 6 0.004511312 -0.000008844 0.004314983 3 6 -0.000303135 -0.004353287 -0.008310586 4 6 -0.002313704 -0.000425536 -0.008044479 5 6 0.002520801 0.001630675 0.003769028 6 6 -0.002580511 0.003081069 0.000408082 7 1 0.001627864 -0.000662157 -0.001806616 8 1 0.000151081 0.000217786 0.000062074 9 1 0.000270058 -0.000072551 0.000133787 10 6 0.037552433 -0.012175290 -0.032039058 11 6 0.021077471 0.009097465 -0.022981530 12 1 -0.000004288 0.000077854 0.000057532 13 1 0.000154523 -0.000057415 -0.000013160 14 1 -0.001200522 -0.001041854 0.000843594 15 1 -0.001537583 0.000719089 0.000782031 16 1 0.000858675 0.000434242 -0.001493632 17 16 -0.025053379 -0.021498163 0.026056357 18 8 -0.035314708 0.024519549 0.033050947 19 8 0.000043191 0.003958288 0.003509931 ------------------------------------------------------------------- Cartesian Forces: Max 0.037552433 RMS 0.012315888 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 = 0.000007768 at pt 29 Maximum DWI gradient std dev = 0.002779990 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.42238 # 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 -3.059324 0.256965 -0.567167 2 6 0 -2.153064 1.195863 -0.108095 3 6 0 -0.937505 0.782598 0.496179 4 6 0 -0.649188 -0.594778 0.629214 5 6 0 -1.600146 -1.543792 0.159953 6 6 0 -2.776106 -1.122805 -0.430781 7 1 0 0.019512 2.754767 0.423915 8 1 0 -3.989137 0.565318 -1.040260 9 1 0 -2.356883 2.260111 -0.221564 10 6 0 0.177776 1.711592 0.712747 11 6 0 0.692624 -0.998201 1.003135 12 1 0 -1.380665 -2.605079 0.260702 13 1 0 -3.497673 -1.849921 -0.803348 14 1 0 1.136246 -0.519855 1.878196 15 1 0 0.752273 1.615009 1.639218 16 1 0 0.890251 -2.066940 1.056561 17 16 0 1.888840 -0.199051 -0.536054 18 8 0 1.280757 1.257484 -0.413962 19 8 0 3.205736 -0.634775 -0.137579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383324 0.000000 3 C 2.430866 1.418985 0.000000 4 C 2.822330 2.451869 1.413503 0.000000 5 C 2.429121 2.807717 2.442177 1.423079 0.000000 6 C 1.415125 2.422505 2.805400 2.434375 1.381694 7 H 4.086624 2.726408 2.193298 3.421806 4.601149 8 H 1.087866 2.153529 3.423495 3.910016 3.405310 9 H 2.150688 1.089514 2.170906 3.433720 3.897163 10 C 3.772657 2.524395 1.467578 2.451569 3.750214 11 C 4.256572 3.761208 2.466895 1.450182 2.503082 12 H 3.419730 3.896122 3.424645 2.170753 1.088417 13 H 2.164925 3.401199 3.895304 3.426585 2.149948 14 H 4.917932 4.208158 2.811903 2.180217 3.389490 15 H 4.608763 3.416104 2.203361 2.804882 4.207152 16 H 4.861704 4.611298 3.431412 2.172501 2.698086 17 S 4.969230 4.297199 3.165023 2.820645 3.803390 18 O 4.456547 3.447967 2.444292 2.871198 4.059079 19 O 6.342769 5.662935 4.424595 3.930650 4.900136 6 7 8 9 10 6 C 0.000000 7 H 4.856084 0.000000 8 H 2.166257 4.796537 0.000000 9 H 3.415207 2.511689 2.491353 0.000000 10 C 4.250515 1.093931 4.663705 2.756503 0.000000 11 C 3.755493 3.856597 5.342186 4.627740 2.773512 12 H 2.150009 5.542118 4.306745 4.985544 4.611586 13 H 1.090029 5.922831 2.476095 4.304909 5.337776 14 H 4.582731 3.753022 5.997044 4.933472 2.693750 15 H 4.922396 1.820150 5.546389 3.680424 1.094406 16 H 4.067647 4.940373 5.927383 5.558854 3.860457 17 S 4.756693 3.625047 5.948875 4.916559 2.852683 18 O 4.703636 2.129468 5.351928 3.778188 1.640809 19 O 6.008874 4.685754 7.349915 6.271375 3.923905 11 12 13 14 15 11 C 0.000000 12 H 2.726131 0.000000 13 H 4.641918 2.486803 0.000000 14 H 1.091488 3.646818 5.516608 0.000000 15 H 2.690172 4.925330 6.002826 2.182244 0.000000 16 H 1.088170 2.465774 4.770769 1.768918 3.730319 17 S 2.106817 4.136841 5.640155 2.549101 3.051952 18 O 2.728036 4.738958 5.713229 2.904101 2.150040 19 O 2.783710 5.007573 6.845109 2.891253 3.773330 16 17 18 19 16 H 0.000000 17 S 2.650021 0.000000 18 O 3.656054 1.583088 0.000000 19 O 2.972968 1.443208 2.713406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228399 0.7116090 0.6015390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0026082416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410622679466E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393106 -0.003078570 0.001976462 2 6 0.004280671 0.000082550 0.004269151 3 6 0.000774078 -0.003498283 -0.008743302 4 6 -0.001095624 -0.001005800 -0.008420463 5 6 0.002305608 0.001322005 0.003648737 6 6 -0.002488631 0.002783161 0.000687340 7 1 0.001479728 -0.000600112 -0.001654949 8 1 0.000154699 0.000224647 0.000081521 9 1 0.000257787 -0.000058504 0.000157417 10 6 0.035678418 -0.011997381 -0.031140356 11 6 0.020465907 0.008943465 -0.023210836 12 1 -0.000036643 0.000051745 0.000075250 13 1 0.000141224 -0.000058324 0.000007351 14 1 -0.001073178 -0.001005390 0.000603825 15 1 -0.001437349 0.000710834 0.000506031 16 1 0.000953096 0.000435262 -0.001618178 17 16 -0.026331497 -0.022195389 0.027081060 18 8 -0.033320579 0.024344559 0.032043098 19 8 -0.000314610 0.004599524 0.003650840 ------------------------------------------------------------------- Cartesian Forces: Max 0.035678418 RMS 0.012117603 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= -0.0011125271 Current lowest Hessian eigenvalue = 0.0002116222 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007730 at pt 29 Maximum DWI gradient std dev = 0.002568814 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.69156 # 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 -3.059503 0.255479 -0.566068 2 6 0 -2.150909 1.195926 -0.105919 3 6 0 -0.936847 0.780945 0.491561 4 6 0 -0.649458 -0.595389 0.624752 5 6 0 -1.599006 -1.543193 0.161792 6 6 0 -2.777355 -1.121447 -0.430342 7 1 0 0.028043 2.751248 0.414290 8 1 0 -3.988205 0.566709 -1.039672 9 1 0 -2.355363 2.259811 -0.220504 10 6 0 0.195452 1.705595 0.697080 11 6 0 0.702983 -0.993689 0.991117 12 1 0 -1.380995 -2.604862 0.261244 13 1 0 -3.496881 -1.850274 -0.803212 14 1 0 1.130278 -0.525726 1.881496 15 1 0 0.744201 1.619252 1.642170 16 1 0 0.896351 -2.064309 1.046287 17 16 0 1.883623 -0.203399 -0.530727 18 8 0 1.268448 1.266762 -0.401923 19 8 0 3.205528 -0.632853 -0.136136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386262 0.000000 3 C 2.429066 1.415323 0.000000 4 C 2.819636 2.448887 1.412312 0.000000 5 C 2.428591 2.806963 2.439020 1.419263 0.000000 6 C 1.412075 2.422376 2.802939 2.432675 1.384556 7 H 4.089365 2.727174 2.195240 3.421005 4.599268 8 H 1.087957 2.154870 3.420724 3.907430 3.406387 9 H 2.152342 1.089395 2.169394 3.431725 3.896288 10 C 3.780624 2.531794 1.476251 2.452270 3.749832 11 C 4.259290 3.760665 2.467372 1.456696 2.507766 12 H 3.418097 3.895326 3.422572 2.169163 1.088375 13 H 2.163730 3.402527 3.892752 3.423687 2.151153 14 H 4.914786 4.204770 2.812884 2.179843 3.382546 15 H 4.604819 3.408325 2.202858 2.807500 4.205139 16 H 4.861058 4.608960 3.429840 2.173694 2.698278 17 S 4.964505 4.291389 3.157381 2.811634 3.795173 18 O 4.447561 3.432876 2.428509 2.863569 4.054123 19 O 6.342286 5.660103 4.421775 3.929538 4.899085 6 7 8 9 10 6 C 0.000000 7 H 4.856071 0.000000 8 H 2.165020 4.797547 0.000000 9 H 3.413944 2.514975 2.490743 0.000000 10 C 4.254507 1.096077 4.670798 2.766907 0.000000 11 C 3.761598 3.848743 5.344734 4.626744 2.762278 12 H 2.151425 5.540463 4.306830 4.984628 4.610334 13 H 1.089925 5.922955 2.477724 4.305276 5.341198 14 H 4.579200 3.755818 5.993788 4.932272 2.693610 15 H 4.920172 1.817137 5.540377 3.672488 1.096255 16 H 4.070078 4.933859 5.927256 5.556655 3.850374 17 S 4.751589 3.614716 5.943942 4.912499 2.828726 18 O 4.698177 2.099644 5.341272 3.761790 1.597404 19 O 6.010006 4.674560 7.348817 6.268822 3.901685 11 12 13 14 15 11 C 0.000000 12 H 2.733415 0.000000 13 H 4.646742 2.485848 0.000000 14 H 1.092861 3.640675 5.511142 0.000000 15 H 2.693144 4.926109 6.000356 2.192547 0.000000 16 H 1.089341 2.468764 4.771472 1.766220 3.734548 17 S 2.081942 4.129404 5.633495 2.547596 3.056440 18 O 2.714765 4.738018 5.708354 2.906218 2.139486 19 O 2.768327 5.008286 6.844661 2.896373 3.780540 16 17 18 19 16 H 0.000000 17 S 2.631476 0.000000 18 O 3.651274 1.598876 0.000000 19 O 2.963021 1.444841 2.726070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327204 0.7136685 0.6023049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2740723284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471867600252E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291652 -0.002559014 0.002248161 2 6 0.003930283 0.000149305 0.004044574 3 6 0.001857511 -0.002717540 -0.008949255 4 6 0.000220441 -0.001405297 -0.008667887 5 6 0.002017043 0.000945290 0.003374920 6 6 -0.002277672 0.002376243 0.001019540 7 1 0.001248978 -0.000495184 -0.001435108 8 1 0.000149218 0.000222992 0.000111459 9 1 0.000236083 -0.000042849 0.000187589 10 6 0.031683363 -0.010883891 -0.028334428 11 6 0.019189475 0.008411384 -0.022775492 12 1 -0.000069272 0.000023194 0.000101530 13 1 0.000116429 -0.000053240 0.000039651 14 1 -0.000894704 -0.000939936 0.000338744 15 1 -0.001268922 0.000662299 0.000245220 16 1 0.001013302 0.000413526 -0.001690597 17 16 -0.026965453 -0.022233466 0.027334228 18 8 -0.029117676 0.022860363 0.029080976 19 8 -0.000776777 0.005265820 0.003726176 ------------------------------------------------------------------- Cartesian Forces: Max 0.031683363 RMS 0.011364521 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 = 0.000007634 at pt 29 Maximum DWI gradient std dev = 0.002592838 at pt 36 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.96070 # 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 -3.059635 0.254164 -0.564696 2 6 0 -2.148753 1.196025 -0.103685 3 6 0 -0.935515 0.779532 0.486388 4 6 0 -0.648990 -0.596247 0.619691 5 6 0 -1.597921 -1.542758 0.163632 6 6 0 -2.778588 -1.120199 -0.429649 7 1 0 0.035672 2.748180 0.405342 8 1 0 -3.987245 0.568210 -1.038774 9 1 0 -2.353854 2.259584 -0.219096 10 6 0 0.212186 1.699863 0.681860 11 6 0 0.713565 -0.989098 0.978227 12 1 0 -1.381575 -2.604818 0.262057 13 1 0 -3.496210 -1.850606 -0.802789 14 1 0 1.124998 -0.531730 1.883325 15 1 0 0.736518 1.623526 1.643755 16 1 0 0.903376 -2.061619 1.034598 17 16 0 1.877774 -0.208166 -0.524857 18 8 0 1.257067 1.276147 -0.390259 19 8 0 3.205082 -0.630429 -0.134511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389006 0.000000 3 C 2.427483 1.411949 0.000000 4 C 2.817301 2.446385 1.411607 0.000000 5 C 2.428168 2.806387 2.436388 1.415749 0.000000 6 C 1.409291 2.422362 2.800896 2.431219 1.387268 7 H 4.091701 2.727638 2.196667 3.420511 4.597739 8 H 1.088041 2.156060 3.418162 3.905178 3.407467 9 H 2.153898 1.089286 2.167936 3.430145 3.895603 10 C 3.787976 2.538694 1.484061 2.453081 3.749619 11 C 4.261848 3.760074 2.467675 1.462681 2.512583 12 H 3.416605 3.894706 3.420982 2.167704 1.088331 13 H 2.162717 3.403872 3.890600 3.421043 2.152264 14 H 4.911373 4.201284 2.813637 2.178983 3.375472 15 H 4.600346 3.400160 2.201708 2.809934 4.203061 16 H 4.860664 4.606888 3.428439 2.174696 2.698942 17 S 4.959168 4.285097 3.148453 2.800916 3.786239 18 O 4.439459 3.418795 2.412997 2.856381 4.050183 19 O 6.341470 5.656892 4.417924 3.927322 4.897966 6 7 8 9 10 6 C 0.000000 7 H 4.856091 0.000000 8 H 2.163934 4.798083 0.000000 9 H 3.412868 2.517634 2.490097 0.000000 10 C 4.258278 1.098448 4.677226 2.776611 0.000000 11 C 3.767550 3.841222 5.347066 4.625643 2.751313 12 H 2.152718 5.539288 4.306946 4.983899 4.609402 13 H 1.089821 5.923057 2.479410 4.305734 5.344363 14 H 4.575382 3.758839 5.990288 4.930924 2.693835 15 H 4.917621 1.813752 5.533858 3.664039 1.098177 16 H 4.072732 4.927782 5.927313 5.554646 3.840691 17 S 4.745795 3.605356 5.938460 4.908151 2.805516 18 O 4.693670 2.071634 5.331468 3.746357 1.555876 19 O 6.010930 4.663861 7.347380 6.265867 3.879967 11 12 13 14 15 11 C 0.000000 12 H 2.740996 0.000000 13 H 4.651497 2.484837 0.000000 14 H 1.094379 3.634434 5.505471 0.000000 15 H 2.696156 4.926895 5.997596 2.203051 0.000000 16 H 1.090645 2.472425 4.772513 1.763523 3.738877 17 S 2.055359 4.121472 5.626238 2.543758 3.059483 18 O 2.701757 4.738127 5.704421 2.907756 2.128111 19 O 2.752179 5.009282 6.844176 2.899682 3.786337 16 17 18 19 16 H 0.000000 17 S 2.610869 0.000000 18 O 3.646368 1.614491 0.000000 19 O 2.951774 1.446521 2.737737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427900 0.7158575 0.6030950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5587356407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527075046484E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167610 -0.001944684 0.002502766 2 6 0.003492090 0.000181440 0.003659149 3 6 0.002798582 -0.002092424 -0.008917285 4 6 0.001504771 -0.001605845 -0.008816520 5 6 0.001701864 0.000538698 0.002967948 6 6 -0.001970797 0.001908287 0.001393201 7 1 0.000949984 -0.000352667 -0.001159779 8 1 0.000133394 0.000212089 0.000152455 9 1 0.000205982 -0.000027188 0.000224309 10 6 0.025777197 -0.008790360 -0.023684691 11 6 0.017339482 0.007501080 -0.021662288 12 1 -0.000098175 -0.000004956 0.000135707 13 1 0.000080455 -0.000041927 0.000085574 14 1 -0.000687120 -0.000859158 0.000079216 15 1 -0.001057825 0.000583059 0.000044259 16 1 0.001025411 0.000365103 -0.001698279 17 16 -0.026859860 -0.021688628 0.026683763 18 8 -0.022864266 0.020187067 0.024244148 19 8 -0.001303559 0.005931013 0.003766347 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859860 RMS 0.010124383 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002952776 at pt 36 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 3.22977 # 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 -3.059703 0.253051 -0.562915 2 6 0 -2.146541 1.196149 -0.101370 3 6 0 -0.933380 0.778244 0.480407 4 6 0 -0.647600 -0.597335 0.613659 5 6 0 -1.596856 -1.542524 0.165478 6 6 0 -2.779805 -1.119058 -0.428565 7 1 0 0.042038 2.745818 0.397213 8 1 0 -3.986293 0.569849 -1.037335 9 1 0 -2.352351 2.259439 -0.217115 10 6 0 0.227359 1.694834 0.667633 11 6 0 0.724586 -0.984444 0.964043 12 1 0 -1.382461 -2.604985 0.263318 13 1 0 -3.495758 -1.850880 -0.801850 14 1 0 1.120505 -0.538124 1.883505 15 1 0 0.729209 1.627848 1.644244 16 1 0 0.911502 -2.058946 1.021062 17 16 0 1.871014 -0.213574 -0.518242 18 8 0 1.247290 1.285584 -0.379392 19 8 0 3.204282 -0.627238 -0.132576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391518 0.000000 3 C 2.426026 1.408854 0.000000 4 C 2.815266 2.444315 1.411256 0.000000 5 C 2.427873 2.806010 2.434204 1.412564 0.000000 6 C 1.406796 2.422449 2.799156 2.429964 1.389813 7 H 4.093474 2.727625 2.197659 3.420398 4.596690 8 H 1.088119 2.157074 3.415736 3.903200 3.408561 9 H 2.155346 1.089192 2.166553 3.428923 3.895134 10 C 3.794439 2.544691 1.490807 2.454079 3.749721 11 C 4.264252 3.759450 2.467757 1.468168 2.517589 12 H 3.415285 3.894282 3.419802 2.166430 1.088284 13 H 2.161888 3.405208 3.888735 3.418632 2.153284 14 H 4.907654 4.197740 2.814240 2.177661 3.368158 15 H 4.595375 3.391676 2.200123 2.812321 4.201022 16 H 4.860533 4.605119 3.427177 2.175565 2.700107 17 S 4.952950 4.278066 3.137775 2.787811 3.776203 18 O 4.432832 3.406374 2.398326 2.849937 4.047746 19 O 6.340158 5.653054 4.412638 3.923615 4.896684 6 7 8 9 10 6 C 0.000000 7 H 4.856127 0.000000 8 H 2.163012 4.797939 0.000000 9 H 3.411988 2.519338 2.489426 0.000000 10 C 4.261769 1.100926 4.682667 2.785043 0.000000 11 C 3.773359 3.834321 5.349180 4.624441 2.741099 12 H 2.153892 5.538792 4.307112 4.983385 4.609060 13 H 1.089722 5.923123 2.481130 4.306276 5.347249 14 H 4.571167 3.762503 5.986509 4.929471 2.694839 15 H 4.914795 1.810289 5.526860 3.655075 1.100049 16 H 4.075605 4.922490 5.927559 5.552861 3.831948 17 S 4.738994 3.597390 5.932222 4.903395 2.783868 18 O 4.690652 2.046468 5.323116 3.732579 1.517895 19 O 6.011555 4.653812 7.345473 6.262285 3.859329 11 12 13 14 15 11 C 0.000000 12 H 2.748967 0.000000 13 H 4.656221 2.483803 0.000000 14 H 1.096067 3.627914 5.499485 0.000000 15 H 2.699401 4.927777 5.994603 2.214000 0.000000 16 H 1.092128 2.476813 4.773912 1.760792 3.743532 17 S 2.026254 4.112760 5.618136 2.537122 3.061193 18 O 2.689063 4.739747 5.701963 2.909070 2.116756 19 O 2.734786 5.010631 6.843665 2.900802 3.790579 16 17 18 19 16 H 0.000000 17 S 2.587571 0.000000 18 O 3.641415 1.629658 0.000000 19 O 2.938964 1.448261 2.747657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530550 0.7182228 0.6039194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8541066703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573944291120E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040447 -0.001301478 0.002720249 2 6 0.002983418 0.000173387 0.003125174 3 6 0.003473012 -0.001641795 -0.008615110 4 6 0.002633360 -0.001618534 -0.008867325 5 6 0.001404481 0.000139114 0.002438556 6 6 -0.001593767 0.001422183 0.001794203 7 1 0.000609856 -0.000187473 -0.000848781 8 1 0.000105191 0.000190598 0.000204739 9 1 0.000167871 -0.000012875 0.000265766 10 6 0.018488312 -0.005862724 -0.017587814 11 6 0.014941750 0.006185933 -0.019783526 12 1 -0.000118925 -0.000029934 0.000175159 13 1 0.000033458 -0.000024973 0.000147825 14 1 -0.000473709 -0.000775691 -0.000145092 15 1 -0.000830658 0.000485287 -0.000068595 16 1 0.000973307 0.000284687 -0.001626414 17 16 -0.025858615 -0.020575903 0.024912026 18 8 -0.015055979 0.016590973 0.017955534 19 8 -0.001841917 0.006559216 0.003803424 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858615 RMS 0.008546889 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 = 0.000006471 at pt 29 Maximum DWI gradient std dev = 0.003679187 at pt 36 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 3.49862 # 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 -3.059691 0.252191 -0.560526 2 6 0 -2.144236 1.196281 -0.098989 3 6 0 -0.930271 0.776964 0.473313 4 6 0 -0.645009 -0.598642 0.606122 5 6 0 -1.595756 -1.542556 0.167285 6 6 0 -2.780991 -1.118037 -0.426863 7 1 0 0.046534 2.744560 0.390242 8 1 0 -3.985464 0.571621 -1.034944 9 1 0 -2.350897 2.259388 -0.214213 10 6 0 0.239913 1.691235 0.655332 11 6 0 0.736107 -0.979926 0.948253 12 1 0 -1.383717 -2.605422 0.265299 13 1 0 -3.495723 -1.851029 -0.799940 14 1 0 1.116960 -0.545306 1.881806 15 1 0 0.722251 1.632255 1.644043 16 1 0 0.920731 -2.056560 1.005313 17 16 0 1.863040 -0.219890 -0.510744 18 8 0 1.240276 1.294926 -0.370023 19 8 0 3.202954 -0.622867 -0.130119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393693 0.000000 3 C 2.424590 1.406082 0.000000 4 C 2.813480 2.442664 1.411136 0.000000 5 C 2.427742 2.805880 2.432427 1.409778 0.000000 6 C 1.404658 2.422608 2.797590 2.428836 1.392123 7 H 4.094447 2.726901 2.198291 3.420794 4.596324 8 H 1.088193 2.157854 3.413386 3.901442 3.409663 9 H 2.156655 1.089120 2.165283 3.428022 3.894940 10 C 3.799545 2.549145 1.496113 2.455411 3.750371 11 C 4.266451 3.758852 2.467600 1.473063 2.522707 12 H 3.414209 3.894103 3.418979 2.165413 1.088232 13 H 2.161244 3.406456 3.887037 3.416438 2.154194 14 H 4.903610 4.194290 2.814855 2.175948 3.360494 15 H 4.589965 3.383043 2.198400 2.814885 4.199214 16 H 4.860652 4.603746 3.426090 2.176332 2.701704 17 S 4.945565 4.270051 3.124848 2.771489 3.764630 18 O 4.428691 3.396779 2.385534 2.844777 4.047602 19 O 6.338115 5.648248 4.405361 3.917839 4.895089 6 7 8 9 10 6 C 0.000000 7 H 4.856152 0.000000 8 H 2.162282 4.796856 0.000000 9 H 3.411334 2.519610 2.488768 0.000000 10 C 4.264858 1.103250 4.686617 2.791272 0.000000 11 C 3.778888 3.828666 5.351037 4.623211 2.732602 12 H 2.154942 5.539272 4.307356 4.983145 4.609724 13 H 1.089635 5.923137 2.482802 4.306881 5.349806 14 H 4.566397 3.767465 5.982448 4.928046 2.697326 15 H 4.911767 1.807161 5.519465 3.645635 1.101671 16 H 4.078566 4.918667 5.927962 5.551414 3.825176 17 S 4.730827 3.591578 5.925054 4.898164 2.765262 18 O 4.690012 2.025947 5.317297 3.721692 1.486318 19 O 6.011726 4.644709 7.342946 6.257774 3.840783 11 12 13 14 15 11 C 0.000000 12 H 2.757230 0.000000 13 H 4.660835 2.482823 0.000000 14 H 1.097936 3.620850 5.493042 0.000000 15 H 2.703295 4.928888 5.991462 2.225780 0.000000 16 H 1.093839 2.481804 4.775589 1.758019 3.748963 17 S 1.994067 4.102978 5.608973 2.527218 3.061853 18 O 2.677123 4.743594 5.701889 2.910738 2.106798 19 O 2.715826 5.012427 6.843195 2.899178 3.793034 16 17 18 19 16 H 0.000000 17 S 2.561198 0.000000 18 O 3.636773 1.643869 0.000000 19 O 2.924589 1.450047 2.754558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633104 0.7208007 0.6047764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1503086561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611432333176E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056068 -0.000715084 0.002869987 2 6 0.002426860 0.000128661 0.002467699 3 6 0.003789848 -0.001326093 -0.008007986 4 6 0.003445769 -0.001474470 -0.008772213 5 6 0.001170339 -0.000210047 0.001797099 6 6 -0.001190215 0.000963728 0.002193149 7 1 0.000281424 -0.000030578 -0.000541920 8 1 0.000062455 0.000157148 0.000266711 9 1 0.000122660 -0.000001555 0.000305373 10 6 0.011020000 -0.002622265 -0.011117801 11 6 0.012002929 0.004433848 -0.017004875 12 1 -0.000126165 -0.000048520 0.000212384 13 1 -0.000023410 -0.000004917 0.000228201 14 1 -0.000284478 -0.000701257 -0.000299058 15 1 -0.000616143 0.000385565 -0.000092145 16 1 0.000840349 0.000167549 -0.001459383 17 16 -0.023763498 -0.018829969 0.021750506 18 8 -0.006903184 0.012635493 0.011337203 19 8 -0.002311608 0.007092762 0.003867070 ------------------------------------------------------------------- Cartesian Forces: Max 0.023763498 RMS 0.006897972 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 = 0.000004943 at pt 33 Maximum DWI gradient std dev = 0.004419311 at pt 36 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 = 0.26841 NET REACTION COORDINATE UP TO THIS POINT = 3.76703 # 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 -3.059610 0.251641 -0.557314 2 6 0 -2.141866 1.196393 -0.096668 3 6 0 -0.926094 0.775625 0.464946 4 6 0 -0.641010 -0.600118 0.596591 5 6 0 -1.594543 -1.542937 0.168865 6 6 0 -2.782107 -1.117184 -0.424242 7 1 0 0.048526 2.744814 0.384848 8 1 0 -3.985040 0.573403 -1.030989 9 1 0 -2.349634 2.259441 -0.210022 10 6 0 0.248655 1.689910 0.646011 11 6 0 0.747566 -0.976219 0.931338 12 1 0 -1.385322 -2.606180 0.268256 13 1 0 -3.496466 -1.850965 -0.796300 14 1 0 1.114463 -0.553753 1.878269 15 1 0 0.715674 1.636773 1.643640 16 1 0 0.930362 -2.055150 0.987729 17 16 0 1.853804 -0.227215 -0.502638 18 8 0 1.237455 1.303891 -0.362912 19 8 0 3.200917 -0.616821 -0.126860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395351 0.000000 3 C 2.423111 1.403766 0.000000 4 C 2.811870 2.441440 1.411125 0.000000 5 C 2.427812 2.806065 2.431095 1.407509 0.000000 6 C 1.402996 2.422778 2.796099 2.427705 1.394041 7 H 4.094397 2.725305 2.198637 3.421822 4.596862 8 H 1.088265 2.158324 3.411139 3.899834 3.410722 9 H 2.157762 1.089076 2.164199 3.427404 3.895099 10 C 3.802792 2.551416 1.499578 2.457270 3.751846 11 C 4.268291 3.758438 2.467310 1.477041 2.527450 12 H 3.413495 3.894238 3.418506 2.164737 1.088180 13 H 2.160766 3.407465 3.885425 3.414438 2.154933 14 H 4.899348 4.191309 2.815777 2.174059 3.352500 15 H 4.584273 3.374632 2.196883 2.817904 4.197931 16 H 4.860897 4.602938 3.425349 2.176997 2.703340 17 S 4.936996 4.261086 3.109620 2.751629 3.751418 18 O 4.428294 3.391497 2.375996 2.841571 4.050608 19 O 6.335117 5.642162 4.395606 3.909484 4.893013 6 7 8 9 10 6 C 0.000000 7 H 4.856145 0.000000 8 H 2.161776 4.794713 0.000000 9 H 3.410941 2.518060 2.488225 0.000000 10 C 4.267404 1.105025 4.688613 2.794327 0.000000 11 C 3.783657 3.825362 5.352533 4.622212 2.727374 12 H 2.155846 5.540997 4.307705 4.983263 4.611829 13 H 1.089573 5.923112 2.484219 4.307480 5.352008 14 H 4.560951 3.774529 5.978227 4.926965 2.702241 15 H 4.908654 1.804826 5.511906 3.635916 1.102812 16 H 4.081161 4.917393 5.928380 5.550556 3.821907 17 S 4.721214 3.588818 5.917115 4.892644 2.751593 18 O 4.692786 2.012202 5.315486 3.715327 1.464466 19 O 6.011271 4.636809 7.339759 6.252072 3.825466 11 12 13 14 15 11 C 0.000000 12 H 2.765078 0.000000 13 H 4.664945 2.482047 0.000000 14 H 1.099895 3.612966 5.486050 0.000000 15 H 2.708527 4.930366 5.988300 2.238859 0.000000 16 H 1.095758 2.486698 4.777160 1.755320 3.755876 17 S 1.959862 4.092150 5.598945 2.514353 3.062074 18 O 2.667204 4.750366 5.705343 2.913565 2.099837 19 O 2.695901 5.014703 6.842967 2.894444 3.793387 16 17 18 19 16 H 0.000000 17 S 2.532841 0.000000 18 O 3.633413 1.656410 0.000000 19 O 2.909728 1.451797 2.756816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729064 0.7235537 0.6056316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4252409201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640345480933E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-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 0.000074737 -0.000293044 0.002921245 2 6 0.001886970 0.000067451 0.001763104 3 6 0.003734254 -0.001061252 -0.007133567 4 6 0.003737973 -0.001230407 -0.008413512 5 6 0.001028928 -0.000457815 0.001082062 6 6 -0.000845979 0.000583372 0.002525659 7 1 0.000043163 0.000076602 -0.000306290 8 1 0.000006952 0.000113699 0.000331662 9 1 0.000075399 0.000004376 0.000327928 10 6 0.005242410 -0.000009745 -0.006018619 11 6 0.008670520 0.002321473 -0.013348776 12 1 -0.000115113 -0.000057243 0.000231133 13 1 -0.000084796 0.000012460 0.000320769 14 1 -0.000157142 -0.000643440 -0.000345582 15 1 -0.000443809 0.000304214 -0.000064163 16 1 0.000625785 0.000021055 -0.001198490 17 16 -0.020516277 -0.016381797 0.017161334 18 8 -0.000361739 0.009178387 0.006201696 19 8 -0.002602236 0.007451652 0.003962408 ------------------------------------------------------------------- Cartesian Forces: Max 0.020516277 RMS 0.005441384 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 = 0.000003012 at pt 33 Maximum DWI gradient std dev = 0.004166601 at pt 35 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 = 0.26800 NET REACTION COORDINATE UP TO THIS POINT = 4.03503 # 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 -3.059559 0.251372 -0.553149 2 6 0 -2.139501 1.196461 -0.094633 3 6 0 -0.920962 0.774280 0.455451 4 6 0 -0.635839 -0.601661 0.585046 5 6 0 -1.593135 -1.543704 0.169880 6 6 0 -2.783178 -1.116548 -0.420471 7 1 0 0.048194 2.746553 0.380803 8 1 0 -3.985471 0.574949 -1.024805 9 1 0 -2.348747 2.259571 -0.204501 10 6 0 0.253654 1.691019 0.639602 11 6 0 0.757613 -0.974508 0.915020 12 1 0 -1.387064 -2.607243 0.272097 13 1 0 -3.498446 -1.850661 -0.790039 14 1 0 1.112607 -0.563906 1.873756 15 1 0 0.709432 1.641498 1.643311 16 1 0 0.938698 -2.055790 0.969930 17 16 0 1.843812 -0.235227 -0.494856 18 8 0 1.239359 1.312323 -0.357891 19 8 0 3.198113 -0.608722 -0.122534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396401 0.000000 3 C 2.421632 1.402022 0.000000 4 C 2.810263 2.440534 1.411136 0.000000 5 C 2.428059 2.806597 2.430311 1.405782 0.000000 6 C 1.401855 2.422912 2.794694 2.426364 1.395414 7 H 4.093449 2.723019 2.198795 3.423471 4.598342 8 H 1.088336 2.158496 3.409121 3.898214 3.411633 9 H 2.158627 1.089063 2.163376 3.426965 3.895639 10 C 3.804290 2.551643 1.501348 2.459788 3.754291 11 C 4.269556 3.758427 2.467200 1.479732 2.530856 12 H 3.413202 3.894716 3.418415 2.164401 1.088131 13 H 2.160389 3.408118 3.883939 3.412533 2.155430 14 H 4.895050 4.189230 2.817398 2.172386 3.344284 15 H 4.578447 3.366738 2.195738 2.821602 4.197418 16 H 4.860949 4.602797 3.425247 2.177565 2.704161 17 S 4.927801 4.251669 3.092921 2.729310 3.737190 18 O 4.432205 3.391080 2.370233 2.840569 4.056902 19 O 6.331165 5.634677 4.383325 3.898706 4.890373 6 7 8 9 10 6 C 0.000000 7 H 4.856157 0.000000 8 H 2.161456 4.791874 0.000000 9 H 3.410799 2.514967 2.487914 0.000000 10 C 4.269490 1.106048 4.688929 2.794325 0.000000 11 C 3.786940 3.825566 5.353559 4.621911 2.726695 12 H 2.156607 5.543907 4.308134 4.983759 4.615417 13 H 1.089546 5.923167 2.485134 4.307977 5.354029 14 H 4.554781 3.784312 5.974031 4.926677 2.710281 15 H 4.905542 1.803416 5.504407 3.626139 1.103457 16 H 4.082616 4.919610 5.928507 5.550578 3.823216 17 S 4.710764 3.589154 5.909126 4.887318 2.743359 18 O 4.699376 2.005382 5.318585 3.714204 1.452590 19 O 6.010200 4.629600 7.336147 6.245116 3.813069 11 12 13 14 15 11 C 0.000000 12 H 2.771067 0.000000 13 H 4.667860 2.481629 0.000000 14 H 1.101721 3.604011 5.478444 0.000000 15 H 2.715919 4.932273 5.985199 2.253766 0.000000 16 H 1.097715 2.490028 4.777847 1.752959 3.765095 17 S 1.927203 4.080838 5.588961 2.500603 3.062788 18 O 2.661198 4.760040 5.712969 2.918313 2.096184 19 O 2.677005 5.017337 6.843382 2.887303 3.791468 16 17 18 19 16 H 0.000000 17 S 2.505849 0.000000 18 O 3.632863 1.667043 0.000000 19 O 2.896971 1.453359 2.753638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809849 0.7263456 0.6064186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6554721863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662612985224E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012006 -0.000090245 0.002880771 2 6 0.001456618 0.000017709 0.001124787 3 6 0.003409142 -0.000788062 -0.006157534 4 6 0.003414794 -0.000968927 -0.007650627 5 6 0.000938162 -0.000579182 0.000375106 6 6 -0.000668359 0.000305329 0.002707357 7 1 -0.000059052 0.000117394 -0.000192390 8 1 -0.000050900 0.000069662 0.000388410 9 1 0.000037322 0.000003348 0.000314901 10 6 0.002215882 0.001298583 -0.003297973 11 6 0.005377468 0.000183822 -0.009304688 12 1 -0.000087217 -0.000055476 0.000211835 13 1 -0.000140420 0.000021478 0.000404948 14 1 -0.000112214 -0.000598226 -0.000285841 15 1 -0.000328663 0.000251023 -0.000039957 16 1 0.000369739 -0.000121641 -0.000888126 17 16 -0.016486054 -0.013368949 0.011794970 18 8 0.003360949 0.006721910 0.003580867 19 8 -0.002635192 0.007580450 0.004033182 ------------------------------------------------------------------- Cartesian Forces: Max 0.016486054 RMS 0.004223881 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 = 0.000001743 at pt 33 Maximum DWI gradient std dev = 0.003466751 at pt 36 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 = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.30314 # 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 -3.059747 0.251236 -0.547910 2 6 0 -2.137116 1.196477 -0.093080 3 6 0 -0.915083 0.773042 0.444984 4 6 0 -0.630212 -0.603214 0.572022 5 6 0 -1.591537 -1.544825 0.169961 6 6 0 -2.784440 -1.116158 -0.415466 7 1 0 0.046794 2.749183 0.376825 8 1 0 -3.987215 0.576090 -1.015785 9 1 0 -2.348248 2.259700 -0.198171 10 6 0 0.256572 1.693734 0.634619 11 6 0 0.764915 -0.975870 0.901221 12 1 0 -1.388606 -2.608537 0.276108 13 1 0 -3.502108 -1.850198 -0.780507 14 1 0 1.110370 -0.576116 1.869660 15 1 0 0.703265 1.646630 1.642926 16 1 0 0.943949 -2.059366 0.953762 17 16 0 1.833812 -0.243367 -0.488492 18 8 0 1.245296 1.320350 -0.353673 19 8 0 3.194657 -0.598282 -0.116939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396996 0.000000 3 C 2.420268 1.400776 0.000000 4 C 2.808375 2.439674 1.411159 0.000000 5 C 2.428336 2.807416 2.430171 1.404432 0.000000 6 C 1.401108 2.423064 2.793554 2.424653 1.396244 7 H 4.092123 2.720509 2.198861 3.425640 4.600590 8 H 1.088409 2.158502 3.407437 3.896326 3.412264 9 H 2.159276 1.089066 2.162813 3.426532 3.896478 10 C 3.804884 2.550794 1.502136 2.462981 3.757616 11 C 4.270107 3.758924 2.467638 1.481089 2.532058 12 H 3.413213 3.895472 3.418745 2.164266 1.088086 13 H 2.160049 3.408518 3.882771 3.410585 2.155673 14 H 4.890708 4.188149 2.819998 2.171226 3.335816 15 H 4.572433 3.359184 2.194829 2.826091 4.197752 16 H 4.860399 4.603189 3.425987 2.178092 2.703291 17 S 4.918850 4.242378 3.075856 2.706584 3.722952 18 O 4.440059 3.394696 2.367411 2.841573 4.065838 19 O 6.326530 5.625792 4.368782 3.886427 4.887321 6 7 8 9 10 6 C 0.000000 7 H 4.856385 0.000000 8 H 2.161193 4.789042 0.000000 9 H 3.410850 2.511263 2.487820 0.000000 10 C 4.271525 1.106543 4.688570 2.792659 0.000000 11 C 3.788307 3.829714 5.354085 4.622701 2.730618 12 H 2.157272 5.547584 4.308550 4.984535 4.620030 13 H 1.089550 5.923549 2.485470 4.308338 5.356278 14 H 4.547855 3.797020 5.969819 4.927455 2.721491 15 H 4.902454 1.802662 5.496854 3.616245 1.103828 16 H 4.082316 4.925432 5.927994 5.551562 3.828851 17 S 4.700569 3.591318 5.902025 4.882546 2.738873 18 O 4.709475 2.002898 5.326489 3.717542 1.446966 19 O 6.008903 4.621512 7.332555 6.236863 3.801384 11 12 13 14 15 11 C 0.000000 12 H 2.773810 0.000000 13 H 4.669063 2.481613 0.000000 14 H 1.103184 3.593748 5.470066 0.000000 15 H 2.726065 4.934629 5.982140 2.271065 0.000000 16 H 1.099444 2.490304 4.776909 1.751169 3.777205 17 S 1.900106 4.069720 5.580253 2.488969 3.064827 18 O 2.660479 4.771815 5.724719 2.925405 2.094436 19 O 2.661366 5.020151 6.845019 2.879465 3.787319 16 17 18 19 16 H 0.000000 17 S 2.483909 0.000000 18 O 3.636299 1.676227 0.000000 19 O 2.889092 1.454619 2.745396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871892 0.7290163 0.6070723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8328717177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679911449297E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187012 -0.000041817 0.002795188 2 6 0.001164880 -0.000015505 0.000603424 3 6 0.002954074 -0.000538850 -0.005237123 4 6 0.002644160 -0.000765088 -0.006461193 5 6 0.000786855 -0.000599702 -0.000232171 6 6 -0.000703538 0.000111232 0.002695280 7 1 -0.000058230 0.000108688 -0.000177687 8 1 -0.000098118 0.000037505 0.000428387 9 1 0.000019020 -0.000002411 0.000259758 10 6 0.001187887 0.001510100 -0.002295636 11 6 0.002661396 -0.001482737 -0.005709554 12 1 -0.000053109 -0.000048103 0.000149012 13 1 -0.000181475 0.000023639 0.000454188 14 1 -0.000123382 -0.000549435 -0.000181444 15 1 -0.000258337 0.000214101 -0.000038430 16 1 0.000139457 -0.000218610 -0.000599816 17 16 -0.012358102 -0.010206676 0.006836579 18 8 0.004887209 0.004988435 0.002728563 19 8 -0.002423635 0.007475234 0.003982675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358102 RMS 0.003227949 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491163 at pt 36 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 = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.57129 # 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 -3.060463 0.251107 -0.541491 2 6 0 -2.134650 1.196429 -0.092199 3 6 0 -0.908746 0.771952 0.433755 4 6 0 -0.625065 -0.604818 0.558626 5 6 0 -1.590009 -1.546226 0.168861 6 6 0 -2.786336 -1.116026 -0.409365 7 1 0 0.045746 2.751881 0.371506 8 1 0 -3.990582 0.576917 -1.003583 9 1 0 -2.347822 2.259744 -0.192174 10 6 0 0.259015 1.696918 0.629682 11 6 0 0.768849 -0.980522 0.890930 12 1 0 -1.389711 -2.609993 0.279018 13 1 0 -3.507745 -1.849669 -0.767828 14 1 0 1.106941 -0.590145 1.866866 15 1 0 0.696984 1.652129 1.642229 16 1 0 0.945279 -2.065889 0.940291 17 16 0 1.824560 -0.251032 -0.484207 18 8 0 1.254365 1.327827 -0.349142 19 8 0 3.190852 -0.585448 -0.110089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.419147 1.399875 0.000000 4 C 2.806070 2.438629 1.411228 0.000000 5 C 2.428424 2.808370 2.430687 1.403311 0.000000 6 C 1.400591 2.423373 2.792965 2.422691 1.396645 7 H 4.090962 2.718194 2.198875 3.428182 4.603313 8 H 1.088486 2.158449 3.406126 3.894059 3.412494 9 H 2.159746 1.089071 2.162464 3.425975 3.897439 10 C 3.805384 2.549751 1.502536 2.466706 3.761546 11 C 4.269938 3.759782 2.468704 1.481410 2.530932 12 H 3.413289 3.896356 3.419477 2.164160 1.088051 13 H 2.159757 3.408897 3.882202 3.408662 2.155731 14 H 4.886220 4.187803 2.823492 2.170611 3.327289 15 H 4.566170 3.351724 2.193967 2.831223 4.198884 16 H 4.859025 4.603772 3.427438 2.178618 2.700525 17 S 4.911097 4.233693 3.059430 2.685764 3.709893 18 O 4.451299 3.401280 2.366637 2.844542 4.076637 19 O 6.321778 5.615726 4.352586 3.874117 4.884417 6 7 8 9 10 6 C 0.000000 7 H 4.857072 0.000000 8 H 2.160870 4.786782 0.000000 9 H 3.411053 2.507808 2.487760 0.000000 10 C 4.273925 1.106836 4.688393 2.790666 0.000000 11 C 3.787937 3.837123 5.354155 4.624508 2.738041 12 H 2.157863 5.551467 4.308827 4.985412 4.625013 13 H 1.089569 5.924495 2.485363 4.308604 5.359085 14 H 4.540416 3.812004 5.965421 4.929188 2.735007 15 H 4.899514 1.802305 5.489051 3.606255 1.104117 16 H 4.080289 4.933922 5.926702 5.553205 3.837468 17 S 4.691927 3.593593 5.896705 4.878324 2.736091 18 O 4.722637 2.002005 5.338691 3.724091 1.443969 19 O 6.008149 4.611008 7.329558 6.227259 3.788420 11 12 13 14 15 11 C 0.000000 12 H 2.772903 0.000000 13 H 4.668635 2.481945 0.000000 14 H 1.104152 3.582501 5.461075 0.000000 15 H 2.738698 4.937441 5.979190 2.290484 0.000000 16 H 1.100721 2.487068 4.774290 1.749999 3.791837 17 S 1.880873 4.059402 5.574008 2.481435 3.068416 18 O 2.664954 4.784574 5.740163 2.934458 2.093180 19 O 2.650324 5.023120 6.848509 2.872466 3.781104 16 17 18 19 16 H 0.000000 17 S 2.469015 0.000000 18 O 3.643553 1.684091 0.000000 19 O 2.887490 1.455524 2.732719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918404 0.7313646 0.6075215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9584638586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693570307984E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411956 -0.000036223 0.002694760 2 6 0.000969382 -0.000049344 0.000186613 3 6 0.002458231 -0.000386333 -0.004414755 4 6 0.001756381 -0.000653315 -0.005059521 5 6 0.000510008 -0.000563419 -0.000656958 6 6 -0.000897608 -0.000011214 0.002519911 7 1 -0.000018032 0.000074947 -0.000198906 8 1 -0.000128082 0.000023397 0.000448070 9 1 0.000022273 -0.000007831 0.000174698 10 6 0.000968474 0.001190233 -0.001981186 11 6 0.000878805 -0.002329237 -0.003251557 12 1 -0.000027958 -0.000042286 0.000061673 13 1 -0.000204264 0.000025486 0.000454919 14 1 -0.000140138 -0.000482212 -0.000098663 15 1 -0.000212098 0.000177357 -0.000048198 16 1 -0.000012779 -0.000250510 -0.000390496 17 16 -0.008768004 -0.007421621 0.003301736 18 8 0.005293542 0.003594874 0.002497704 19 8 -0.002036175 0.007147252 0.003760157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008768004 RMS 0.002495380 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272582 at pt 36 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 = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.83948 # 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 -3.062006 0.250994 -0.533931 2 6 0 -2.132107 1.196272 -0.092165 3 6 0 -0.902371 0.770883 0.422197 4 6 0 -0.621112 -0.606593 0.546071 5 6 0 -1.589033 -1.547804 0.166632 6 6 0 -2.789310 -1.116097 -0.402514 7 1 0 0.045817 2.753928 0.364301 8 1 0 -3.995634 0.577760 -0.988400 9 1 0 -2.346924 2.259654 -0.187876 10 6 0 0.261686 1.699661 0.624241 11 6 0 0.769873 -0.987489 0.883606 12 1 0 -1.390512 -2.611581 0.279670 13 1 0 -3.515327 -1.849047 -0.753048 14 1 0 1.102405 -0.604948 1.865148 15 1 0 0.690625 1.657559 1.641074 16 1 0 0.943335 -2.074297 0.929308 17 16 0 1.816637 -0.257802 -0.481860 18 8 0 1.265709 1.334289 -0.343980 19 8 0 3.187166 -0.570630 -0.102312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397648 0.000000 3 C 2.418364 1.399205 0.000000 4 C 2.803537 2.437370 1.411343 0.000000 5 C 2.428191 2.809245 2.431692 1.402399 0.000000 6 C 1.400204 2.423899 2.793095 2.420845 1.396769 7 H 4.090240 2.716249 2.198837 3.430880 4.606159 8 H 1.088568 2.158362 3.405195 3.891618 3.412308 9 H 2.160049 1.089076 2.162258 3.425270 3.898309 10 C 3.806169 2.548899 1.502824 2.470678 3.765713 11 C 4.269256 3.760642 2.470055 1.481166 2.528328 12 H 3.413235 3.897175 3.420476 2.164007 1.088030 13 H 2.159557 3.409404 3.882367 3.407035 2.155729 14 H 4.881653 4.187784 2.827392 2.170364 3.319303 15 H 4.559748 3.344356 2.193055 2.836559 4.200615 16 H 4.857036 4.604169 3.429117 2.179110 2.696620 17 S 4.905379 4.225965 3.044424 2.668505 3.699086 18 O 4.465280 3.409929 2.367494 2.849440 4.088611 19 O 6.317713 5.605061 4.335790 3.863246 4.882547 6 7 8 9 10 6 C 0.000000 7 H 4.858297 0.000000 8 H 2.160470 4.785273 0.000000 9 H 3.411374 2.504878 2.487539 0.000000 10 C 4.276833 1.107090 4.688715 2.788901 0.000000 11 C 3.786612 3.846054 5.353921 4.626708 2.747052 12 H 2.158352 5.555078 4.308893 4.986207 4.629827 13 H 1.089583 5.926010 2.485051 4.308830 5.362470 14 H 4.533102 3.827658 5.960833 4.931402 2.749160 15 H 4.896873 1.802207 5.480977 3.596425 1.104404 16 H 4.077320 4.943332 5.924899 5.554911 3.847138 17 S 4.685906 3.594761 5.893831 4.874346 2.733678 18 O 4.738249 2.001293 5.354376 3.732531 1.441878 19 O 6.008820 4.597661 7.327794 6.216428 3.773663 11 12 13 14 15 11 C 0.000000 12 H 2.769419 0.000000 13 H 4.667319 2.482499 0.000000 14 H 1.104690 3.571408 5.452173 0.000000 15 H 2.752511 4.940659 5.976465 2.310565 0.000000 16 H 1.101513 2.481441 4.770821 1.749310 3.807522 17 S 1.868864 4.050434 5.570947 2.477717 3.073005 18 O 2.672727 4.797327 5.758410 2.944071 2.091809 19 O 2.643692 5.026582 6.854285 2.866758 3.773187 16 17 18 19 16 H 0.000000 17 S 2.460428 0.000000 18 O 3.652896 1.690351 0.000000 19 O 2.891371 1.456113 2.716453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958679 0.7331894 0.6077006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0398624512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704691080588E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641353 -0.000005633 0.002571203 2 6 0.000815115 -0.000091006 -0.000132943 3 6 0.001972888 -0.000345549 -0.003684070 4 6 0.001018108 -0.000616193 -0.003789518 5 6 0.000158354 -0.000502934 -0.000864013 6 6 -0.001134084 -0.000056506 0.002269040 7 1 0.000017941 0.000036778 -0.000212077 8 1 -0.000141855 0.000023747 0.000447236 9 1 0.000037882 -0.000009573 0.000084460 10 6 0.000908716 0.000747783 -0.001821202 11 6 -0.000021998 -0.002436280 -0.001976647 12 1 -0.000021068 -0.000040144 -0.000017288 13 1 -0.000211334 0.000029739 0.000418777 14 1 -0.000137567 -0.000400899 -0.000059493 15 1 -0.000178006 0.000137519 -0.000059029 16 1 -0.000081116 -0.000233698 -0.000269576 17 16 -0.005958077 -0.005314066 0.001364231 18 8 0.005151916 0.002453840 0.002321402 19 8 -0.001554462 0.006623075 0.003409505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006623075 RMS 0.001988603 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003176262 at pt 36 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 = 0.26849 NET REACTION COORDINATE UP TO THIS POINT = 5.10797 # 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 -3.064586 0.251023 -0.525361 2 6 0 -2.129557 1.195966 -0.093032 3 6 0 -0.896325 0.769619 0.410679 4 6 0 -0.618521 -0.608671 0.534811 5 6 0 -1.589034 -1.549469 0.163600 6 6 0 -2.793619 -1.116217 -0.395168 7 1 0 0.046982 2.754965 0.355487 8 1 0 -4.002251 0.578993 -0.970753 9 1 0 -2.345128 2.259446 -0.186091 10 6 0 0.264624 1.701503 0.618259 11 6 0 0.769058 -0.995431 0.877810 12 1 0 -1.391523 -2.613308 0.277810 13 1 0 -3.524645 -1.848197 -0.737222 14 1 0 1.097298 -0.619501 1.863672 15 1 0 0.684229 1.662459 1.639427 16 1 0 0.939538 -2.083321 0.919704 17 16 0 1.810316 -0.263622 -0.480773 18 8 0 1.278481 1.339455 -0.338341 19 8 0 3.184059 -0.554430 -0.093961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397893 0.000000 3 C 2.417947 1.398699 0.000000 4 C 2.801120 2.436007 1.411477 0.000000 5 C 2.427693 2.809883 2.432913 1.401711 0.000000 6 C 1.399899 2.424553 2.793831 2.419404 1.396766 7 H 4.089923 2.714585 2.198743 3.433525 4.608852 8 H 1.088648 2.158248 3.404625 3.889331 3.411851 9 H 2.160205 1.089092 2.162117 3.424466 3.898948 10 C 3.807282 2.548255 1.503096 2.474633 3.769825 11 C 4.268414 3.761213 2.471257 1.480745 2.525401 12 H 3.413007 3.897793 3.421560 2.163828 1.088029 13 H 2.159459 3.410012 3.883131 3.405885 2.155762 14 H 4.877148 4.187745 2.831144 2.170259 3.312320 15 H 4.553248 3.337127 2.192061 2.841719 4.202650 16 H 4.854934 4.604205 3.430563 2.179514 2.692651 17 S 4.902194 4.219400 3.031200 2.655130 3.691096 18 O 4.481282 3.419867 2.369709 2.855906 4.101276 19 O 6.315095 5.594497 4.319409 3.854596 4.882505 6 7 8 9 10 6 C 0.000000 7 H 4.859892 0.000000 8 H 2.160052 4.784356 0.000000 9 H 3.411738 2.502206 2.487102 0.000000 10 C 4.280120 1.107339 4.689479 2.787308 0.000000 11 C 3.785199 3.854826 5.353633 4.628635 2.755952 12 H 2.158716 5.558209 4.308781 4.986813 4.634255 13 H 1.089585 5.927869 2.484732 4.309030 5.366214 14 H 4.526402 3.842500 5.956153 4.933575 2.762510 15 H 4.894491 1.802264 5.472663 3.586908 1.104707 16 H 4.074389 4.952172 5.923093 5.556207 3.856328 17 S 4.682997 3.594516 5.893726 4.870361 2.731071 18 O 4.755581 2.000414 5.372558 3.741671 1.440162 19 O 6.011569 4.582068 7.327787 6.204699 3.757604 11 12 13 14 15 11 C 0.000000 12 H 2.765074 0.000000 13 H 4.665986 2.483122 0.000000 14 H 1.104983 3.561524 5.443960 0.000000 15 H 2.766159 4.944181 5.973925 2.329862 0.000000 16 H 1.101963 2.475229 4.767559 1.748923 3.822833 17 S 1.861588 4.043296 5.571216 2.476180 3.077841 18 O 2.681459 4.809667 5.778429 2.952828 2.090223 19 O 2.640275 5.031216 6.862530 2.862015 3.764091 16 17 18 19 16 H 0.000000 17 S 2.455787 0.000000 18 O 3.662369 1.694990 0.000000 19 O 2.898775 1.456490 2.697730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003106 0.7343839 0.6075673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0885193623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713970134927E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829285 0.000057658 0.002406496 2 6 0.000665934 -0.000126908 -0.000348655 3 6 0.001529387 -0.000367838 -0.003054071 4 6 0.000508308 -0.000612546 -0.002849357 5 6 -0.000176218 -0.000432695 -0.000891417 6 6 -0.001321952 -0.000034833 0.002024230 7 1 0.000036190 0.000005253 -0.000207013 8 1 -0.000143165 0.000030658 0.000428476 9 1 0.000053062 -0.000008799 0.000011201 10 6 0.000815627 0.000363760 -0.001662629 11 6 -0.000367677 -0.002164229 -0.001444417 12 1 -0.000029990 -0.000038077 -0.000066730 13 1 -0.000208739 0.000035199 0.000370281 14 1 -0.000122939 -0.000322168 -0.000050054 15 1 -0.000151944 0.000099630 -0.000066596 16 1 -0.000095709 -0.000197344 -0.000208557 17 16 -0.003787451 -0.003821584 0.000511602 18 8 0.004676256 0.001585944 0.002081867 19 8 -0.001049696 0.005948918 0.003015342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948918 RMS 0.001617595 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003641547 at pt 36 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 = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 5.37673 # 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 -3.068291 0.251343 -0.515951 2 6 0 -2.127125 1.195522 -0.094712 3 6 0 -0.890833 0.767999 0.399335 4 6 0 -0.617103 -0.611136 0.524560 5 6 0 -1.590243 -1.551153 0.160149 6 6 0 -2.799344 -1.116192 -0.387354 7 1 0 0.048818 2.754949 0.345605 8 1 0 -4.010248 0.580866 -0.951201 9 1 0 -2.342370 2.259179 -0.186844 10 6 0 0.267598 1.702341 0.611852 11 6 0 0.767301 -1.003503 0.872319 12 1 0 -1.393342 -2.615157 0.273999 13 1 0 -3.535559 -1.846961 -0.720738 14 1 0 1.091927 -0.633373 1.861787 15 1 0 0.677727 1.666568 1.637321 16 1 0 0.935025 -2.092223 0.910390 17 16 0 1.805760 -0.268596 -0.480308 18 8 0 1.291857 1.343328 -0.332478 19 8 0 3.181900 -0.537416 -0.085222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398109 0.000000 3 C 2.417852 1.398312 0.000000 4 C 2.799080 2.434681 1.411603 0.000000 5 C 2.427083 2.810235 2.434102 1.401224 0.000000 6 C 1.399650 2.425188 2.794901 2.418438 1.396738 7 H 4.089827 2.713009 2.198590 3.435986 4.611229 8 H 1.088720 2.158131 3.404368 3.887437 3.411309 9 H 2.160250 1.089122 2.161986 3.423645 3.899325 10 C 3.808607 2.547704 1.503369 2.478405 3.773703 11 C 4.267751 3.761457 2.472113 1.480360 2.522919 12 H 3.412667 3.898161 3.422568 2.163661 1.088042 13 H 2.159434 3.410615 3.884219 3.405204 2.155857 14 H 4.872758 4.187486 2.834421 2.170128 3.306346 15 H 4.546657 3.330017 2.190984 2.846534 4.204694 16 H 4.853173 4.603939 3.431589 2.179814 2.689348 17 S 4.901834 4.214250 3.019919 2.645252 3.686187 18 O 4.498553 3.430425 2.372906 2.863315 4.114268 19 O 6.314472 5.584703 4.304191 3.848337 4.884794 6 7 8 9 10 6 C 0.000000 7 H 4.861582 0.000000 8 H 2.159680 4.783760 0.000000 9 H 3.412061 2.499414 2.486523 0.000000 10 C 4.283535 1.107581 4.690502 2.785663 0.000000 11 C 3.784235 3.862590 5.353543 4.630008 2.763899 12 H 2.158964 5.560845 4.308581 4.987202 4.638282 13 H 1.089578 5.929791 2.484509 4.309191 5.370041 14 H 4.520369 3.855854 5.951426 4.935397 2.774422 15 H 4.892145 1.802395 5.464092 3.577674 1.105021 16 H 4.072136 4.959780 5.921710 5.556972 3.864363 17 S 4.683379 3.593160 5.896548 4.866493 2.728250 18 O 4.773905 1.999403 5.392261 3.750679 1.438665 19 O 6.016772 4.565247 7.329902 6.192643 3.741067 11 12 13 14 15 11 C 0.000000 12 H 2.761122 0.000000 13 H 4.665175 2.483690 0.000000 14 H 1.105181 3.553182 5.436530 0.000000 15 H 2.778944 4.947843 5.971357 2.347696 0.000000 16 H 1.102221 2.469767 4.765171 1.748719 3.837074 17 S 1.856901 4.038512 5.574830 2.475485 3.082478 18 O 2.689667 4.821589 5.799365 2.960088 2.088479 19 O 2.639017 5.037747 6.873357 2.857979 3.754409 16 17 18 19 16 H 0.000000 17 S 2.453127 0.000000 18 O 3.670839 1.698308 0.000000 19 O 2.908112 1.456749 2.677798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058120 0.7349115 0.6070901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1121001860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000353 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721785042671E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947910 0.000134691 0.002198693 2 6 0.000508258 -0.000143323 -0.000462224 3 6 0.001143708 -0.000401404 -0.002536214 4 6 0.000194333 -0.000609150 -0.002234430 5 6 -0.000440560 -0.000358311 -0.000809257 6 6 -0.001429510 0.000023809 0.001822670 7 1 0.000039386 -0.000016346 -0.000188635 8 1 -0.000135297 0.000038116 0.000396016 9 1 0.000060028 -0.000007823 -0.000035105 10 6 0.000669499 0.000086382 -0.001482876 11 6 -0.000447231 -0.001802466 -0.001251688 12 1 -0.000046419 -0.000033860 -0.000085519 13 1 -0.000200747 0.000040841 0.000326898 14 1 -0.000107610 -0.000257705 -0.000052552 15 1 -0.000132236 0.000067375 -0.000069853 16 1 -0.000087348 -0.000160093 -0.000178742 17 16 -0.002062597 -0.002744241 0.000210559 18 8 0.003996552 0.000966588 0.001789601 19 8 -0.000574300 0.005176918 0.002642657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176918 RMS 0.001325620 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004416814 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.64558 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073100 0.252067 -0.505888 2 6 0 -2.124985 1.194998 -0.097015 3 6 0 -0.886033 0.765959 0.388135 4 6 0 -0.616577 -0.613997 0.514767 5 6 0 -1.592736 -1.552796 0.156604 6 6 0 -2.806465 -1.115861 -0.378954 7 1 0 0.050854 2.753999 0.335177 8 1 0 -4.019395 0.583484 -0.930302 9 1 0 -2.338914 2.258925 -0.189600 10 6 0 0.270316 1.702248 0.605167 11 6 0 0.765134 -1.011394 0.866379 12 1 0 -1.396434 -2.617073 0.269094 13 1 0 -3.548029 -1.845221 -0.703427 14 1 0 1.086317 -0.646654 1.859164 15 1 0 0.670991 1.669766 1.634813 16 1 0 0.930390 -2.100779 0.900547 17 16 0 1.803165 -0.272785 -0.480052 18 8 0 1.305064 1.346036 -0.326665 19 8 0 3.180966 -0.520152 -0.076112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398292 0.000000 3 C 2.417979 1.398014 0.000000 4 C 2.797554 2.433523 1.411709 0.000000 5 C 2.426500 2.810335 2.435090 1.400896 0.000000 6 C 1.399440 2.425691 2.796020 2.417894 1.396736 7 H 4.089761 2.711374 2.198378 3.438185 4.613216 8 H 1.088778 2.158033 3.404339 3.886046 3.410825 9 H 2.160219 1.089164 2.161848 3.422902 3.899469 10 C 3.809974 2.547122 1.503623 2.481883 3.777232 11 C 4.267492 3.761526 2.472662 1.480095 2.521200 12 H 3.412297 3.898295 3.423389 2.163526 1.088060 13 H 2.159443 3.411118 3.885356 3.404896 2.156000 14 H 4.868462 4.186977 2.837176 2.169866 3.301080 15 H 4.539900 3.322968 2.189840 2.850949 4.206479 16 H 4.851997 4.603541 3.432222 2.180012 2.686987 17 S 4.904497 4.210874 3.010735 2.638416 3.684548 18 O 4.516327 3.441044 2.376623 2.870966 4.127229 19 O 6.316199 5.576315 4.290698 3.844382 4.889656 6 7 8 9 10 6 C 0.000000 7 H 4.863134 0.000000 8 H 2.159388 4.783252 0.000000 9 H 3.412278 2.496293 2.485912 0.000000 10 C 4.286818 1.107808 4.691580 2.783815 0.000000 11 C 3.783925 3.869180 5.353822 4.630895 2.770727 12 H 2.159118 5.563041 4.308368 4.987387 4.641932 13 H 1.089571 5.931567 2.484405 4.309292 5.373706 14 H 4.514762 3.867707 5.946650 4.936803 2.784906 15 H 4.889547 1.802550 5.455231 3.568630 1.105336 16 H 4.070783 4.966095 5.920950 5.557319 3.871170 17 S 4.687183 3.591186 5.902383 4.863202 2.725450 18 O 4.792530 1.998359 5.412553 3.759086 1.437324 19 O 6.024608 4.548277 7.334361 6.181037 3.724927 11 12 13 14 15 11 C 0.000000 12 H 2.758140 0.000000 13 H 4.665076 2.484131 0.000000 14 H 1.105358 3.546115 5.429604 0.000000 15 H 2.790693 4.951406 5.968469 2.364028 0.000000 16 H 1.102378 2.465645 4.763851 1.748639 3.850122 17 S 1.853625 4.036625 5.581910 2.474990 3.086742 18 O 2.696730 4.833142 5.820531 2.965891 2.086683 19 O 2.639289 5.046666 6.886850 2.854618 3.744726 16 17 18 19 16 H 0.000000 17 S 2.451398 0.000000 18 O 3.677902 1.700651 0.000000 19 O 2.918447 1.456947 2.657902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126039 0.7347635 0.6062410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1131834511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728378536305E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995785 0.000204667 0.001963242 2 6 0.000345891 -0.000139690 -0.000489888 3 6 0.000819934 -0.000418213 -0.002120890 4 6 0.000016975 -0.000589547 -0.001851484 5 6 -0.000621149 -0.000283509 -0.000677973 6 6 -0.001459959 0.000089198 0.001665633 7 1 0.000034045 -0.000028660 -0.000163752 8 1 -0.000121621 0.000043260 0.000354894 9 1 0.000057623 -0.000007396 -0.000056021 10 6 0.000496042 -0.000091390 -0.001292749 11 6 -0.000420874 -0.001477040 -0.001192388 12 1 -0.000062716 -0.000028058 -0.000083231 13 1 -0.000188787 0.000046031 0.000293857 14 1 -0.000095364 -0.000210790 -0.000058125 15 1 -0.000116741 0.000041478 -0.000069453 16 1 -0.000073026 -0.000128763 -0.000165204 17 16 -0.000682422 -0.001922765 0.000147671 18 8 0.003232444 0.000541973 0.001466315 19 8 -0.000164509 0.004359215 0.002329548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359215 RMS 0.001091495 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005354000 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.91443 # 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 -3.078915 0.253245 -0.495375 2 6 0 -2.123333 1.194470 -0.099688 3 6 0 -0.882027 0.763528 0.377034 4 6 0 -0.616687 -0.617193 0.504945 5 6 0 -1.596472 -1.554334 0.153208 6 6 0 -2.814878 -1.115134 -0.369833 7 1 0 0.052718 2.752304 0.324653 8 1 0 -4.029427 0.586824 -0.908629 9 1 0 -2.335192 2.258745 -0.193584 10 6 0 0.272526 1.701361 0.598341 11 6 0 0.762841 -1.019057 0.859531 12 1 0 -1.401020 -2.618976 0.263882 13 1 0 -3.561983 -1.842930 -0.684958 14 1 0 1.080421 -0.659714 1.855639 15 1 0 0.663963 1.671985 1.631950 16 1 0 0.925875 -2.109006 0.889483 17 16 0 1.802723 -0.276162 -0.479777 18 8 0 1.317412 1.347731 -0.321220 19 8 0 3.181424 -0.503256 -0.066517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398432 0.000000 3 C 2.418223 1.397789 0.000000 4 C 2.796582 2.432629 1.411792 0.000000 5 C 2.426034 2.810243 2.435778 1.400689 0.000000 6 C 1.399264 2.426002 2.796980 2.417690 1.396775 7 H 4.089605 2.709632 2.198117 3.440075 4.614797 8 H 1.088819 2.157965 3.404450 3.885182 3.410473 9 H 2.160146 1.089211 2.161704 3.422312 3.899428 10 C 3.811222 2.546433 1.503829 2.484978 3.780324 11 C 4.267741 3.761622 2.473055 1.479974 2.520272 12 H 3.411958 3.898242 3.423959 2.163429 1.088078 13 H 2.159456 3.411460 3.886338 3.404860 2.156164 14 H 4.864241 4.186328 2.839559 2.169415 3.296115 15 H 4.532932 3.315963 2.188651 2.854915 4.207776 16 H 4.851433 4.603160 3.432574 2.180108 2.685516 17 S 4.910286 4.209649 3.003825 2.634298 3.686316 18 O 4.533864 3.451274 2.380417 2.878231 4.139781 19 O 6.320448 5.569903 4.279383 3.842552 4.897075 6 7 8 9 10 6 C 0.000000 7 H 4.864411 0.000000 8 H 2.159188 4.782697 0.000000 9 H 3.412363 2.492847 2.485365 0.000000 10 C 4.289764 1.108017 4.692542 2.781729 0.000000 11 C 3.784262 3.874730 5.354538 4.631505 2.776563 12 H 2.159196 5.564862 4.308185 4.987395 4.645206 13 H 1.089568 5.933090 2.484399 4.309316 5.377018 14 H 4.509267 3.878396 5.941850 4.937928 2.794310 15 H 4.886462 1.802702 5.446102 3.559747 1.105637 16 H 4.070244 4.971294 5.920787 5.557413 3.876922 17 S 4.694486 3.589044 5.911230 4.861071 2.722947 18 O 4.810810 1.997356 5.432561 3.766664 1.436118 19 O 6.035067 4.532162 7.341240 6.170726 3.709995 11 12 13 14 15 11 C 0.000000 12 H 2.756235 0.000000 13 H 4.665653 2.484413 0.000000 14 H 1.105539 3.539767 5.422781 0.000000 15 H 2.801449 4.954605 5.965008 2.379137 0.000000 16 H 1.102482 2.462902 4.763458 1.748654 3.862091 17 S 1.851214 4.038041 5.592579 2.474470 3.090541 18 O 2.702481 4.844273 5.841329 2.970642 2.084948 19 O 2.640674 5.058085 6.902952 2.851908 3.735515 16 17 18 19 16 H 0.000000 17 S 2.450112 0.000000 18 O 3.683494 1.702262 0.000000 19 O 2.929142 1.457111 2.639236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206573 0.7339529 0.6050047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0919595839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733955301141E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988379 0.000253794 0.001724460 2 6 0.000191332 -0.000123996 -0.000455933 3 6 0.000556722 -0.000410346 -0.001784033 4 6 -0.000076614 -0.000550458 -0.001605563 5 6 -0.000723867 -0.000212498 -0.000537917 6 6 -0.001427339 0.000141306 0.001538027 7 1 0.000025549 -0.000033783 -0.000137583 8 1 -0.000105782 0.000045328 0.000310541 9 1 0.000048576 -0.000007173 -0.000058968 10 6 0.000327145 -0.000193098 -0.001109376 11 6 -0.000360645 -0.001216426 -0.001184580 12 1 -0.000074266 -0.000021856 -0.000070697 13 1 -0.000173089 0.000050084 0.000268875 14 1 -0.000085515 -0.000179600 -0.000064360 15 1 -0.000102937 0.000021460 -0.000066456 16 1 -0.000059379 -0.000103848 -0.000161422 17 16 0.000385338 -0.001271773 0.000167828 18 8 0.002487045 0.000263493 0.001130789 19 8 0.000156106 0.003549391 0.002096367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549391 RMS 0.000909873 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006361899 at pt 36 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.18322 # 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 -3.085572 0.254852 -0.484614 2 6 0 -2.122341 1.194001 -0.102442 3 6 0 -0.878883 0.760811 0.366091 4 6 0 -0.617242 -0.620595 0.494825 5 6 0 -1.601297 -1.555710 0.150130 6 6 0 -2.824363 -1.114004 -0.359959 7 1 0 0.054176 2.750076 0.314422 8 1 0 -4.040051 0.590754 -0.886751 9 1 0 -2.331666 2.258673 -0.198014 10 6 0 0.274073 1.699847 0.591505 11 6 0 0.760577 -1.026503 0.851488 12 1 0 -1.407037 -2.620779 0.258922 13 1 0 -3.577169 -1.840135 -0.665203 14 1 0 1.074278 -0.672977 1.851116 15 1 0 0.656752 1.673196 1.628753 16 1 0 0.921562 -2.116962 0.876600 17 16 0 1.804524 -0.278651 -0.479384 18 8 0 1.328342 1.348583 -0.316513 19 8 0 3.183282 -0.487394 -0.056238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398524 0.000000 3 C 2.418506 1.397628 0.000000 4 C 2.796133 2.432038 1.411847 0.000000 5 C 2.425718 2.810016 2.436143 1.400578 0.000000 6 C 1.399119 2.426115 2.797673 2.417745 1.396848 7 H 4.089330 2.707836 2.197827 3.441624 4.615992 8 H 1.088841 2.157929 3.404631 3.884809 3.410271 9 H 2.160049 1.089256 2.161569 3.421909 3.899251 10 C 3.812251 2.545632 1.503964 2.487618 3.782919 11 C 4.268478 3.761893 2.473445 1.479985 2.520003 12 H 3.411683 3.898050 3.424264 2.163368 1.088092 13 H 2.159455 3.411627 3.887059 3.405012 2.156324 14 H 4.860129 4.185734 2.841810 2.168757 3.291091 15 H 4.525816 3.309082 2.187450 2.858379 4.208438 16 H 4.851343 4.602863 3.432754 2.180088 2.684694 17 S 4.919115 4.210827 2.999331 2.632672 3.691448 18 O 4.550510 3.460771 2.383960 2.884655 4.151561 19 O 6.327161 5.565866 4.270546 3.842577 4.906740 6 7 8 9 10 6 C 0.000000 7 H 4.865377 0.000000 8 H 2.159075 4.782069 0.000000 9 H 3.412320 2.489239 2.484933 0.000000 10 C 4.292243 1.108202 4.693292 2.779478 0.000000 11 C 3.785110 3.879432 5.355653 4.632040 2.781593 12 H 2.159213 5.566356 4.308048 4.987262 4.648070 13 H 1.089567 5.934338 2.484465 4.309265 5.379856 14 H 4.503639 3.888358 5.937112 4.939024 2.803077 15 H 4.882788 1.802840 5.436856 3.551126 1.105909 16 H 4.070253 4.975587 5.921042 5.557379 3.881823 17 S 4.705176 3.587065 5.922911 4.860581 2.720945 18 O 4.828165 1.996437 5.451524 3.773322 1.435050 19 O 6.047867 4.517732 7.350422 6.162437 3.696903 11 12 13 14 15 11 C 0.000000 12 H 2.755250 0.000000 13 H 4.666732 2.484529 0.000000 14 H 1.105733 3.533545 5.415725 0.000000 15 H 2.811280 4.957205 5.960856 2.393387 0.000000 16 H 1.102564 2.461246 4.763651 1.748741 3.873132 17 S 1.849413 4.042869 5.606726 2.473859 3.093756 18 O 2.706957 4.854818 5.861189 2.974873 2.083378 19 O 2.642746 5.071656 6.921304 2.849621 3.727023 16 17 18 19 16 H 0.000000 17 S 2.449020 0.000000 18 O 3.687681 1.703282 0.000000 19 O 2.939568 1.457257 2.622853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297655 0.7325318 0.6033967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0489140706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 -0.000193 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738713699001E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.76D-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 -0.000945154 0.000277227 0.001505756 2 6 0.000058102 -0.000104459 -0.000384670 3 6 0.000351849 -0.000381488 -0.001504031 4 6 -0.000123345 -0.000496624 -0.001430176 5 6 -0.000761928 -0.000149864 -0.000413002 6 6 -0.001347975 0.000171679 0.001423030 7 1 0.000017166 -0.000033999 -0.000113423 8 1 -0.000090860 0.000044639 0.000268040 9 1 0.000036595 -0.000006730 -0.000051850 10 6 0.000186739 -0.000242314 -0.000946796 11 6 -0.000296430 -0.001014719 -0.001194348 12 1 -0.000079448 -0.000016067 -0.000055856 13 1 -0.000154424 0.000052370 0.000247678 14 1 -0.000076619 -0.000160075 -0.000070972 15 1 -0.000088999 0.000006646 -0.000061722 16 1 -0.000048260 -0.000083769 -0.000163134 17 16 0.001153197 -0.000756858 0.000195860 18 8 0.001834617 0.000092830 0.000801592 19 8 0.000375177 0.002801575 0.001948024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801575 RMS 0.000777336 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007311732 at pt 36 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 = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 6.45197 # 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 -3.092841 0.256789 -0.473781 2 6 0 -2.122105 1.193623 -0.104984 3 6 0 -0.876605 0.757960 0.355470 4 6 0 -0.618103 -0.624043 0.484377 5 6 0 -1.606942 -1.556885 0.147446 6 6 0 -2.834571 -1.112540 -0.349464 7 1 0 0.055143 2.747533 0.304788 8 1 0 -4.050962 0.595061 -0.865143 9 1 0 -2.328708 2.258715 -0.202220 10 6 0 0.274944 1.697882 0.584763 11 6 0 0.758430 -1.033720 0.842137 12 1 0 -1.414162 -2.622412 0.254496 13 1 0 -3.593107 -1.836965 -0.644401 14 1 0 1.068054 -0.686742 1.845549 15 1 0 0.649646 1.673427 1.625222 16 1 0 0.917480 -2.124663 0.861532 17 16 0 1.808444 -0.280204 -0.478880 18 8 0 1.337511 1.348791 -0.312910 19 8 0 3.186333 -0.473142 -0.045045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398570 0.000000 3 C 2.418787 1.397530 0.000000 4 C 2.796115 2.431723 1.411868 0.000000 5 C 2.425537 2.809698 2.436221 1.400543 0.000000 6 C 1.399007 2.426059 2.798094 2.417985 1.396938 7 H 4.088983 2.706097 2.197527 3.442824 4.616849 8 H 1.088847 2.157918 3.404846 3.884835 3.410197 9 H 2.159942 1.089293 2.161454 3.421677 3.898976 10 C 3.813035 2.544773 1.504026 2.489768 3.785003 11 C 4.269583 3.762389 2.473924 1.480091 2.520175 12 H 3.411473 3.897760 3.424336 2.163339 1.088105 13 H 2.159441 3.411639 3.887513 3.405285 2.156459 14 H 4.856191 4.185387 2.844152 2.167913 3.285774 15 H 4.518726 3.302488 2.186274 2.861307 4.208435 16 H 4.851500 4.602635 3.432834 2.179936 2.684213 17 S 4.930616 4.214401 2.997234 2.633290 3.699602 18 O 4.565782 3.469330 2.387074 2.890011 4.162293 19 O 6.335979 5.564279 4.264210 3.844059 4.918032 6 7 8 9 10 6 C 0.000000 7 H 4.866072 0.000000 8 H 2.159035 4.781420 0.000000 9 H 3.412175 2.485708 2.484627 0.000000 10 C 4.294221 1.108361 4.693816 2.777206 0.000000 11 C 3.786263 3.883456 5.357050 4.632626 2.785974 12 H 2.159177 5.567558 4.307951 4.987021 4.650494 13 H 1.089567 5.935344 2.484575 4.309156 5.382175 14 H 4.497763 3.897971 5.932554 4.940351 2.811590 15 H 4.878603 1.802965 5.427754 3.542978 1.106144 16 H 4.070478 4.979145 5.921463 5.557274 3.886040 17 S 4.718805 3.585442 5.936996 4.861962 2.719519 18 O 4.844147 1.995620 5.468886 3.779070 1.434131 19 O 6.062407 4.505494 7.361525 6.156575 3.685945 11 12 13 14 15 11 C 0.000000 12 H 2.754891 0.000000 13 H 4.668069 2.484500 0.000000 14 H 1.105937 3.526991 5.408261 0.000000 15 H 2.820230 4.959075 5.956089 2.407074 0.000000 16 H 1.102647 2.460245 4.764032 1.748879 3.883354 17 S 1.848080 4.050798 5.623846 2.473140 3.096245 18 O 2.710318 4.864577 5.879619 2.979085 2.082043 19 O 2.645004 5.086614 6.941184 2.847292 3.719184 16 17 18 19 16 H 0.000000 17 S 2.447968 0.000000 18 O 3.690612 1.703804 0.000000 19 O 2.949083 1.457401 2.609470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395923 0.7306074 0.6014773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9866052797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000511 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742841466339E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882339 0.000278187 0.001321919 2 6 -0.000044666 -0.000085641 -0.000295656 3 6 0.000201792 -0.000340320 -0.001268675 4 6 -0.000144576 -0.000436119 -0.001288920 5 6 -0.000751205 -0.000099172 -0.000315186 6 6 -0.001238838 0.000181585 0.001310070 7 1 0.000010415 -0.000031366 -0.000092969 8 1 -0.000078442 0.000042006 0.000231054 9 1 0.000024697 -0.000005898 -0.000040382 10 6 0.000085989 -0.000257942 -0.000812942 11 6 -0.000239437 -0.000859895 -0.001203021 12 1 -0.000078841 -0.000011185 -0.000043148 13 1 -0.000134619 0.000052497 0.000227153 14 1 -0.000067940 -0.000147770 -0.000077602 15 1 -0.000074443 -0.000003689 -0.000056080 16 1 -0.000039803 -0.000066961 -0.000166508 17 16 0.001647088 -0.000365607 0.000202019 18 8 0.001311973 -0.000003724 0.000496561 19 8 0.000493195 0.002161012 0.001872312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161012 RMS 0.000685410 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008089627 at pt 36 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 = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 6.72075 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07056 -6.72075 2 -0.07014 -6.45197 3 -0.06967 -6.18322 4 -0.06911 -5.91443 5 -0.06845 -5.64558 6 -0.06767 -5.37673 7 -0.06674 -5.10797 8 -0.06563 -4.83948 9 -0.06426 -4.57129 10 -0.06253 -4.30314 11 -0.06030 -4.03503 12 -0.05741 -3.76703 13 -0.05366 -3.49862 14 -0.04898 -3.22977 15 -0.04346 -2.96070 16 -0.03733 -2.69156 17 -0.03090 -2.42238 18 -0.02446 -2.15320 19 -0.01834 -1.88401 20 -0.01286 -1.61482 21 -0.00829 -1.34564 22 -0.00479 -1.07647 23 -0.00238 -0.80731 24 -0.00092 -0.53819 25 -0.00020 -0.26912 26 0.00000 0.00000 27 -0.00015 0.26911 28 -0.00050 0.53822 29 -0.00098 0.80737 30 -0.00151 1.07653 31 -0.00207 1.34570 32 -0.00262 1.61488 33 -0.00315 1.88405 34 -0.00365 2.15323 35 -0.00411 2.42241 36 -0.00455 2.69159 37 -0.00494 2.96077 38 -0.00531 3.22996 39 -0.00564 3.49916 40 -0.00595 3.76835 41 -0.00623 4.03755 42 -0.00649 4.30675 43 -0.00673 4.57595 44 -0.00695 4.84516 45 -0.00716 5.11436 46 -0.00735 5.38356 47 -0.00752 5.65277 48 -0.00768 5.92198 49 -0.00784 6.19119 50 -0.00798 6.46040 51 -0.00811 6.72961 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092841 0.256789 -0.473781 2 6 0 -2.122105 1.193623 -0.104984 3 6 0 -0.876605 0.757960 0.355470 4 6 0 -0.618103 -0.624043 0.484377 5 6 0 -1.606942 -1.556885 0.147446 6 6 0 -2.834571 -1.112540 -0.349464 7 1 0 0.055143 2.747533 0.304788 8 1 0 -4.050962 0.595061 -0.865143 9 1 0 -2.328708 2.258715 -0.202220 10 6 0 0.274944 1.697882 0.584763 11 6 0 0.758430 -1.033720 0.842137 12 1 0 -1.414162 -2.622412 0.254496 13 1 0 -3.593107 -1.836965 -0.644401 14 1 0 1.068054 -0.686742 1.845549 15 1 0 0.649646 1.673427 1.625222 16 1 0 0.917480 -2.124663 0.861532 17 16 0 1.808444 -0.280204 -0.478880 18 8 0 1.337511 1.348791 -0.312910 19 8 0 3.186333 -0.473142 -0.045045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398570 0.000000 3 C 2.418787 1.397530 0.000000 4 C 2.796115 2.431723 1.411868 0.000000 5 C 2.425537 2.809698 2.436221 1.400543 0.000000 6 C 1.399007 2.426059 2.798094 2.417985 1.396938 7 H 4.088983 2.706097 2.197527 3.442824 4.616849 8 H 1.088847 2.157918 3.404846 3.884835 3.410197 9 H 2.159942 1.089293 2.161454 3.421677 3.898976 10 C 3.813035 2.544773 1.504026 2.489768 3.785003 11 C 4.269583 3.762389 2.473924 1.480091 2.520175 12 H 3.411473 3.897760 3.424336 2.163339 1.088105 13 H 2.159441 3.411639 3.887513 3.405285 2.156459 14 H 4.856191 4.185387 2.844152 2.167913 3.285774 15 H 4.518726 3.302488 2.186274 2.861307 4.208435 16 H 4.851500 4.602635 3.432834 2.179936 2.684213 17 S 4.930616 4.214401 2.997234 2.633290 3.699602 18 O 4.565782 3.469330 2.387074 2.890011 4.162293 19 O 6.335979 5.564279 4.264210 3.844059 4.918032 6 7 8 9 10 6 C 0.000000 7 H 4.866072 0.000000 8 H 2.159035 4.781420 0.000000 9 H 3.412175 2.485708 2.484627 0.000000 10 C 4.294221 1.108361 4.693816 2.777206 0.000000 11 C 3.786263 3.883456 5.357050 4.632626 2.785974 12 H 2.159177 5.567558 4.307951 4.987021 4.650494 13 H 1.089567 5.935344 2.484575 4.309156 5.382175 14 H 4.497763 3.897971 5.932554 4.940351 2.811590 15 H 4.878603 1.802965 5.427754 3.542978 1.106144 16 H 4.070478 4.979145 5.921463 5.557274 3.886040 17 S 4.718805 3.585442 5.936996 4.861962 2.719519 18 O 4.844147 1.995620 5.468886 3.779070 1.434131 19 O 6.062407 4.505494 7.361525 6.156575 3.685945 11 12 13 14 15 11 C 0.000000 12 H 2.754891 0.000000 13 H 4.668069 2.484500 0.000000 14 H 1.105937 3.526991 5.408261 0.000000 15 H 2.820230 4.959075 5.956089 2.407074 0.000000 16 H 1.102647 2.460245 4.764032 1.748879 3.883354 17 S 1.848080 4.050798 5.623846 2.473140 3.096245 18 O 2.710318 4.864577 5.879619 2.979085 2.082043 19 O 2.645004 5.086614 6.941184 2.847292 3.719184 16 17 18 19 16 H 0.000000 17 S 2.447968 0.000000 18 O 3.690612 1.703804 0.000000 19 O 2.949083 1.457401 2.609470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395923 0.7306074 0.6014773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15719 -1.11809 -1.07346 -1.00584 -0.98038 Alpha occ. eigenvalues -- -0.91629 -0.87263 -0.80588 -0.78594 -0.71938 Alpha occ. eigenvalues -- -0.65276 -0.62600 -0.61207 -0.58876 -0.56362 Alpha occ. eigenvalues -- -0.54578 -0.53683 -0.52266 -0.51865 -0.49411 Alpha occ. eigenvalues -- -0.48178 -0.46904 -0.46201 -0.44941 -0.40863 Alpha occ. eigenvalues -- -0.39825 -0.36870 -0.36116 -0.32252 Alpha virt. eigenvalues -- -0.01096 -0.00560 0.00712 0.03292 0.04531 Alpha virt. eigenvalues -- 0.08074 0.11613 0.12086 0.13057 0.15492 Alpha virt. eigenvalues -- 0.16160 0.16648 0.17091 0.17293 0.18466 Alpha virt. eigenvalues -- 0.18911 0.19339 0.19765 0.20249 0.20684 Alpha virt. eigenvalues -- 0.21132 0.21236 0.21358 0.21590 0.21959 Alpha virt. eigenvalues -- 0.23033 0.23538 0.26871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169634 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.918233 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108750 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847320 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848113 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849984 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.004790 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.608847 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843835 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.799072 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807817 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.781365 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582095 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.673839 Mulliken charges: 1 1 C -0.169634 2 C -0.115060 3 C -0.113575 4 C 0.081767 5 C -0.204995 6 C -0.108750 7 H 0.152680 8 H 0.151887 9 H 0.150016 10 C -0.004790 11 C -0.608847 12 H 0.156165 13 H 0.146732 14 H 0.200928 15 H 0.130591 16 H 0.192183 17 S 1.218635 18 O -0.582095 19 O -0.673839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017747 2 C 0.034955 3 C -0.113575 4 C 0.081767 5 C -0.048830 6 C 0.037982 10 C 0.278481 11 C -0.215736 17 S 1.218635 18 O -0.582095 19 O -0.673839 APT charges: 1 1 C -0.169634 2 C -0.115060 3 C -0.113575 4 C 0.081767 5 C -0.204995 6 C -0.108750 7 H 0.152680 8 H 0.151887 9 H 0.150016 10 C -0.004790 11 C -0.608847 12 H 0.156165 13 H 0.146732 14 H 0.200928 15 H 0.130591 16 H 0.192183 17 S 1.218635 18 O -0.582095 19 O -0.673839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017747 2 C 0.034955 3 C -0.113575 4 C 0.081767 5 C -0.048830 6 C 0.037982 10 C 0.278481 11 C -0.215736 17 S 1.218635 18 O -0.582095 19 O -0.673839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2037 Y= -0.4280 Z= 0.2523 Tot= 4.2330 N-N= 3.419866052797D+02 E-N=-6.121022837000D+02 KE=-3.438384552587D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.528 -8.409 97.582 13.145 -2.928 34.470 This type of calculation cannot be archived. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 2 minutes 52.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:34:21 2017.