Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040012/Gau-54901.inp" -scrdir="/home/scan-user-1/run/10040012/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 54902. 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.417800.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 -2.85301 0.72406 -0.44584 C -1.80189 1.41338 0.05982 C -0.65613 0.72943 0.64569 C -0.65608 -0.73035 0.64472 C -1.80155 -1.41373 0.05772 C -2.85283 -0.72392 -0.44697 H 0.60147 2.4651 0.75952 H -3.71988 1.2321 -0.86719 H -1.78427 2.50313 0.06077 C 0.48516 1.41255 0.99133 C 0.48519 -1.41391 0.98982 H -1.78367 -2.50348 0.05712 H -3.71954 -1.23153 -0.86914 H 1.17694 -1.09302 1.76286 H 1.17776 1.09185 1.76382 H 0.60189 -2.46606 0.75669 S 1.81079 0.0002 -0.37037 O 3.12567 -0.00122 0.18075 O 1.42228 0.00294 -1.74028 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 -2.853012 0.724060 -0.445839 2 6 0 -1.801893 1.413381 0.059820 3 6 0 -0.656132 0.729428 0.645686 4 6 0 -0.656079 -0.730353 0.644719 5 6 0 -1.801553 -1.413729 0.057719 6 6 0 -2.852834 -0.723921 -0.446968 7 1 0 0.601473 2.465097 0.759523 8 1 0 -3.719877 1.232100 -0.867188 9 1 0 -1.784267 2.503129 0.060769 10 6 0 0.485162 1.412554 0.991328 11 6 0 0.485191 -1.413914 0.989823 12 1 0 -1.783673 -2.503476 0.057120 13 1 0 -3.719539 -1.231533 -0.869140 14 1 0 1.176935 -1.093018 1.762858 15 1 0 1.177764 1.091850 1.763815 16 1 0 0.601887 -2.466059 0.756687 17 16 0 1.810786 0.000196 -0.370374 18 8 0 3.125674 -0.001223 0.180754 19 8 0 1.422279 0.002939 -1.740277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453108 1.457326 0.000000 4 C 2.851517 2.500118 1.459781 0.000000 5 C 2.435011 2.827111 2.500163 1.457286 0.000000 6 C 1.447981 2.435030 2.851599 2.453070 1.354893 7 H 4.051861 2.715117 2.146410 3.435916 4.616531 8 H 1.089539 2.137959 3.453694 3.940043 3.396444 9 H 2.136341 1.089891 2.181933 3.474077 3.916897 10 C 3.699038 2.469479 1.374293 2.452472 3.753474 11 C 4.216119 3.753566 2.452542 1.374354 2.469416 12 H 3.437069 3.916900 3.474108 2.181904 1.089894 13 H 2.180458 3.396454 3.940118 3.453656 2.137974 14 H 4.941719 4.249211 2.815940 2.177545 3.446991 15 H 4.611398 3.447512 2.178242 2.817052 4.250296 16 H 4.853788 4.616691 3.435996 2.146553 2.715231 17 S 4.720242 3.903026 2.765835 2.765780 3.902748 18 O 6.055026 5.128026 3.879700 3.879246 5.127170 19 O 4.524787 3.952845 3.246598 3.247383 3.953837 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180451 4.779177 0.000000 9 H 3.437075 2.486254 2.494635 0.000000 10 C 4.216093 1.084024 4.600978 2.684325 0.000000 11 C 3.699036 3.887581 5.304006 4.621343 2.826468 12 H 2.136358 5.555989 4.307872 5.006606 4.621217 13 H 1.089530 5.915130 2.463634 4.307866 5.303965 14 H 4.610705 3.741393 6.025121 4.959647 2.711402 15 H 4.942702 1.796252 5.561361 3.696715 1.085949 16 H 4.052028 4.931157 5.915319 5.556155 3.887457 17 S 4.720123 2.968980 5.687939 4.401700 2.367756 18 O 6.054658 3.576213 7.034262 5.513048 3.102918 19 O 4.525214 3.603463 5.358628 4.447095 3.213545 11 12 13 14 15 11 C 0.000000 12 H 2.684180 0.000000 13 H 4.600952 2.494669 0.000000 14 H 1.085849 3.696503 5.560761 0.000000 15 H 2.712485 4.960775 6.026121 2.184868 0.000000 16 H 1.083965 2.486301 4.779340 1.796748 3.742280 17 S 2.367920 4.401279 5.687743 2.479428 2.479352 18 O 3.102006 5.511646 7.033696 2.737271 2.737744 19 O 3.215440 4.448694 5.359206 3.678759 3.677523 16 17 18 19 16 H 0.000000 17 S 2.968858 0.000000 18 O 3.574439 1.425719 0.000000 19 O 3.606081 1.423931 2.567476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0054043 0.7010999 0.6546064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7113573230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400185640990E-02 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.04D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17911 -1.10953 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55497 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01624 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13078 0.13406 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17579 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28952 0.29292 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125481 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948597 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949049 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125570 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 0.834101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844506 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844524 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 0.849770 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824328 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824281 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659265 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672966 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 6.643981 Mulliken charges: 1 1 C -0.125481 2 C -0.172206 3 C 0.051403 4 C 0.050951 5 C -0.172120 6 C -0.125570 7 H 0.165899 8 H 0.150225 9 H 0.155494 10 C -0.412908 11 C -0.412456 12 H 0.155476 13 H 0.150230 14 H 0.175672 15 H 0.175719 16 H 0.165884 17 S 1.340735 18 O -0.672966 19 O -0.643981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024744 2 C -0.016712 3 C 0.051403 4 C 0.050951 5 C -0.016644 6 C 0.024659 10 C -0.071290 11 C -0.070900 17 S 1.340735 18 O -0.672966 19 O -0.643981 APT charges: 1 1 C -0.125481 2 C -0.172206 3 C 0.051403 4 C 0.050951 5 C -0.172120 6 C -0.125570 7 H 0.165899 8 H 0.150225 9 H 0.155494 10 C -0.412908 11 C -0.412456 12 H 0.155476 13 H 0.150230 14 H 0.175672 15 H 0.175719 16 H 0.165884 17 S 1.340735 18 O -0.672966 19 O -0.643981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024744 2 C -0.016712 3 C 0.051403 4 C 0.050951 5 C -0.016644 6 C 0.024659 10 C -0.071290 11 C -0.070900 17 S 1.340735 18 O -0.672966 19 O -0.643981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2227 Y= -0.0033 Z= 1.9531 Tot= 3.7684 N-N= 3.377113573230D+02 E-N=-6.035214147065D+02 KE=-3.434129262549D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.083 -0.044 83.351 27.252 -0.020 56.610 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034531 -0.000023395 -0.000016525 2 6 0.000048878 0.000018323 0.000020122 3 6 -0.000018416 -0.000005219 -0.000015168 4 6 0.000005172 -0.000058390 -0.000021124 5 6 0.000010528 -0.000015800 0.000012700 6 6 -0.000024685 0.000018999 -0.000007916 7 1 -0.000015773 -0.000004081 -0.000025815 8 1 0.000000847 0.000000718 -0.000000474 9 1 0.000000546 0.000001486 0.000001803 10 6 0.000079354 0.000030831 0.000043484 11 6 -0.000028905 0.000096112 -0.000016153 12 1 0.000000053 -0.000000146 -0.000002633 13 1 -0.000000341 -0.000001218 -0.000001595 14 1 0.000052870 -0.000027006 0.000017597 15 1 -0.000038615 -0.000033975 -0.000022420 16 1 -0.000004013 0.000000798 -0.000003169 17 16 -0.000031249 0.000014007 0.000039408 18 8 0.000006842 0.000006634 0.000003992 19 8 -0.000008563 -0.000018680 -0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096112 RMS 0.000027112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896166 0.725237 -0.426026 2 6 0 -1.846658 1.414050 0.078566 3 6 0 -0.697540 0.732217 0.667693 4 6 0 -0.697485 -0.733168 0.666726 5 6 0 -1.846314 -1.414419 0.076463 6 6 0 -2.895986 -0.725120 -0.427156 7 1 0 0.543711 2.475415 0.799542 8 1 0 -3.763880 1.231681 -0.847631 9 1 0 -1.828755 2.503931 0.079669 10 6 0 0.429287 1.421234 1.024061 11 6 0 0.429321 -1.422624 1.022552 12 1 0 -1.828157 -2.504298 0.076014 13 1 0 -3.763540 -1.231138 -0.849581 14 1 0 1.141649 -1.090043 1.771984 15 1 0 1.142481 1.088870 1.772910 16 1 0 0.544145 -2.476409 0.796673 17 16 0 1.775481 0.000183 -0.359165 18 8 0 3.084126 -0.001241 0.202564 19 8 0 1.377677 0.002946 -1.724238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352976 0.000000 3 C 2.455652 1.460287 0.000000 4 C 2.855740 2.505410 1.465386 0.000000 5 C 2.435736 2.828470 2.505450 1.460247 0.000000 6 C 1.450357 2.435753 2.855817 2.455616 1.352988 7 H 4.049431 2.712962 2.144021 3.442849 4.622322 8 H 1.089571 2.137016 3.456604 3.944197 3.396005 9 H 2.135145 1.090028 2.182748 3.478968 3.918390 10 C 3.694022 2.464536 1.368021 2.457387 3.757290 11 C 4.215513 3.757381 2.457454 1.368084 2.464481 12 H 3.438399 3.918393 3.478995 2.182718 1.090031 13 H 2.181545 3.396014 3.944267 3.456567 2.137032 14 H 4.942715 4.250661 2.814730 2.175170 3.450787 15 H 4.612833 3.451304 2.175864 2.815838 4.251739 16 H 4.856056 4.622477 3.442921 2.144160 2.713084 17 S 4.728051 3.912866 2.775995 2.775936 3.912579 18 O 6.056962 5.131380 3.880117 3.879659 5.130518 19 O 4.524688 3.954448 3.249569 3.250365 3.955448 6 7 8 9 10 6 C 0.000000 7 H 4.855896 0.000000 8 H 2.181538 4.776545 0.000000 9 H 3.438404 2.479440 2.494636 0.000000 10 C 4.215484 1.083881 4.595847 2.676352 0.000000 11 C 3.694027 3.906088 5.303381 4.626636 2.843858 12 H 2.135162 5.562984 4.307863 5.008230 4.626515 13 H 1.089563 5.916971 2.462820 4.307857 5.303339 14 H 4.612145 3.743749 6.026358 4.960229 2.715393 15 H 4.943690 1.796797 5.564172 3.701042 1.086227 16 H 4.049603 4.951825 5.917158 5.563141 3.905960 17 S 4.727928 2.997771 5.695587 4.410425 2.396860 18 O 6.056591 3.597765 7.036917 5.516103 3.121933 19 O 4.525119 3.630160 5.358530 4.448619 3.234831 11 12 13 14 15 11 C 0.000000 12 H 2.676221 0.000000 13 H 4.595828 2.494669 0.000000 14 H 1.086126 3.700834 5.563577 0.000000 15 H 2.716475 4.961351 6.027350 2.178913 0.000000 16 H 1.083822 2.479505 4.776716 1.797290 3.744631 17 S 2.397013 4.409990 5.695386 2.476314 2.476222 18 O 3.121010 5.514693 7.036348 2.724296 2.724759 19 O 3.236740 4.450231 5.359114 3.670681 3.669413 16 17 18 19 16 H 0.000000 17 S 2.997609 0.000000 18 O 3.595960 1.424111 0.000000 19 O 3.632764 1.421858 2.573820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900393 0.6992289 0.6531428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4174894770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.082449 -0.000021 0.038156 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.377187381622E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096703 -0.000052434 -0.000133733 2 6 0.000062588 0.000154055 -0.000057224 3 6 -0.000184288 0.000125529 0.000127522 4 6 -0.000160032 -0.000189820 0.000121901 5 6 0.000025075 -0.000151599 -0.000065298 6 6 -0.000086428 0.000047887 -0.000125058 7 1 -0.000275852 0.000142775 0.000353633 8 1 0.000000234 -0.000008733 -0.000014199 9 1 -0.000013740 0.000012118 -0.000023235 10 6 -0.001395861 0.001573997 0.002406907 11 6 -0.001503651 -0.001448387 0.002346406 12 1 -0.000014142 -0.000010759 -0.000027780 13 1 -0.000000922 0.000008201 -0.000015296 14 1 -0.000033341 -0.000135070 -0.000215980 15 1 -0.000125110 0.000074420 -0.000256333 16 1 -0.000263797 -0.000146496 0.000375754 17 16 0.003882997 0.000013059 -0.004214197 18 8 0.000439199 0.000005243 0.000406504 19 8 -0.000256224 -0.000013988 -0.000990293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214197 RMS 0.000984007 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 = 0.000004617 at pt 24 Maximum DWI gradient std dev = 0.056582838 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895998 0.726023 -0.426491 2 6 0 -1.847616 1.414605 0.077523 3 6 0 -0.696232 0.734366 0.669227 4 6 0 -0.696168 -0.735353 0.668286 5 6 0 -1.847334 -1.414979 0.075449 6 6 0 -2.895832 -0.725881 -0.427610 7 1 0 0.527274 2.486092 0.822580 8 1 0 -3.764107 1.231371 -0.848618 9 1 0 -1.829590 2.504581 0.078264 10 6 0 0.417811 1.429486 1.037200 11 6 0 0.417855 -1.430829 1.035585 12 1 0 -1.829056 -2.504950 0.074559 13 1 0 -3.763786 -1.230782 -0.850589 14 1 0 1.147543 -1.089809 1.763633 15 1 0 1.147536 1.087700 1.764831 16 1 0 0.527462 -2.487176 0.819761 17 16 0 1.783985 0.000235 -0.368431 18 8 0 3.086160 -0.001207 0.204278 19 8 0 1.376665 0.002847 -1.728722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351769 0.000000 3 C 2.457568 1.462370 0.000000 4 C 2.858917 2.509413 1.469719 0.000000 5 C 2.436294 2.829584 2.509440 1.462371 0.000000 6 C 1.451905 2.436308 2.858954 2.457560 1.351766 7 H 4.046827 2.709852 2.142201 3.449395 4.627669 8 H 1.089579 2.136410 3.458718 3.947310 3.395745 9 H 2.134308 1.090126 2.183438 3.482807 3.919601 10 C 3.690336 2.460358 1.363704 2.462433 3.761227 11 C 4.215601 3.761215 2.462413 1.363687 2.460323 12 H 3.439273 3.919600 3.482828 2.183442 1.090125 13 H 2.182201 3.395757 3.947345 3.458715 2.136413 14 H 4.944098 4.252768 2.815110 2.173636 3.453258 15 H 4.613336 3.453232 2.173631 2.815169 4.252841 16 H 4.857764 4.627721 3.449408 2.142218 2.709846 17 S 4.736284 3.922735 2.786962 2.786939 3.922542 18 O 6.059121 5.134466 3.881203 3.880757 5.133684 19 O 4.524869 3.956207 3.253027 3.253801 3.957200 6 7 8 9 10 6 C 0.000000 7 H 4.857715 0.000000 8 H 2.182197 4.773173 0.000000 9 H 3.439283 2.471671 2.494500 0.000000 10 C 4.215627 1.083725 4.591732 2.669495 0.000000 11 C 3.690313 3.924234 5.303427 4.631947 2.860316 12 H 2.134308 5.569768 4.307757 5.009532 4.631941 13 H 1.089577 5.918432 2.462153 4.307762 5.303445 14 H 4.613336 3.749317 6.027938 4.962200 2.721592 15 H 4.944158 1.796681 5.565519 3.703423 1.085709 16 H 4.046855 4.973268 5.918500 5.569843 3.924225 17 S 4.736184 3.029408 5.703298 4.419187 2.425900 18 O 6.058768 3.621720 7.039460 5.519009 3.140180 19 O 4.525281 3.660206 5.358301 4.450163 3.256536 11 12 13 14 15 11 C 0.000000 12 H 2.669440 0.000000 13 H 4.591708 2.494510 0.000000 14 H 1.085723 3.703476 5.565535 0.000000 15 H 2.721622 4.962283 6.028006 2.177509 0.000000 16 H 1.083726 2.471603 4.773196 1.796672 3.749318 17 S 2.426009 4.418852 5.703126 2.477690 2.477590 18 O 3.139226 5.517690 7.038917 2.715672 2.716487 19 O 3.258242 4.451687 5.358843 3.666461 3.665285 16 17 18 19 16 H 0.000000 17 S 3.029499 0.000000 18 O 3.620192 1.422553 0.000000 19 O 3.662803 1.419968 2.580480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746578 0.6971958 0.6516636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1095181059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000256 -0.000010 0.000264 Rot= 1.000000 -0.000003 0.000016 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) = 0.318679582938E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.34D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023310 0.000085610 -0.000164246 2 6 -0.000140558 0.000160683 -0.000198783 3 6 0.000053344 0.000357466 0.000336457 4 6 0.000052625 -0.000356345 0.000334726 5 6 -0.000142636 -0.000159078 -0.000194415 6 6 -0.000023956 -0.000083117 -0.000162718 7 1 -0.000406096 0.000216751 0.000587254 8 1 -0.000002461 -0.000010624 -0.000024724 9 1 -0.000020566 0.000013958 -0.000036175 10 6 -0.002750930 0.002270105 0.003674283 11 6 -0.002744317 -0.002283274 0.003663866 12 1 -0.000020986 -0.000013785 -0.000035509 13 1 -0.000002470 0.000010860 -0.000024542 14 1 -0.000014423 -0.000082230 -0.000247052 15 1 -0.000010785 0.000081246 -0.000243940 16 1 -0.000406667 -0.000216683 0.000586163 17 16 0.006234623 0.000013602 -0.006810909 18 8 0.000710029 0.000003822 0.000607028 19 8 -0.000340461 -0.000008965 -0.001646764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810909 RMS 0.001585707 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 = 0.000003109 at pt 14 Maximum DWI gradient std dev = 0.030390789 at pt 12 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895894 0.726655 -0.427028 2 6 0 -1.848533 1.415055 0.076627 3 6 0 -0.695264 0.736185 0.670730 4 6 0 -0.695198 -0.737176 0.669781 5 6 0 -1.848258 -1.415425 0.074564 6 6 0 -2.895731 -0.726506 -0.428143 7 1 0 0.509870 2.496704 0.847168 8 1 0 -3.764242 1.231058 -0.849805 9 1 0 -1.830382 2.505110 0.076792 10 6 0 0.406653 1.437374 1.050431 11 6 0 0.406701 -1.438750 1.048780 12 1 0 -1.829862 -2.505473 0.073108 13 1 0 -3.763926 -1.230461 -0.851766 14 1 0 1.151593 -1.090082 1.756949 15 1 0 1.151601 1.087952 1.758160 16 1 0 0.510051 -2.497829 0.844293 17 16 0 1.792564 0.000250 -0.377838 18 8 0 3.088178 -0.001199 0.205914 19 8 0 1.375813 0.002831 -1.733407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350751 0.000000 3 C 2.459255 1.464190 0.000000 4 C 2.861617 2.512790 1.473361 0.000000 5 C 2.436728 2.830481 2.512813 1.464190 0.000000 6 C 1.453162 2.436740 2.861650 2.459247 1.350749 7 H 4.044240 2.706614 2.140772 3.455667 4.632756 8 H 1.089583 2.135901 3.460571 3.949952 3.395486 9 H 2.133554 1.090205 2.184112 3.486071 3.920576 10 C 3.687116 2.456554 1.360170 2.467314 3.765023 11 C 4.215937 3.765019 2.467305 1.360158 2.456518 12 H 3.439943 3.920574 3.486088 2.184115 1.090204 13 H 2.182701 3.395497 3.949984 3.460567 2.135903 14 H 4.944941 4.254404 2.815316 2.171892 3.454760 15 H 4.613871 3.454758 2.171902 2.815373 4.254473 16 H 4.859425 4.632806 3.455684 2.140789 2.706603 17 S 4.744652 3.932658 2.798282 2.798261 3.932478 18 O 6.061313 5.137471 3.882554 3.882109 5.136700 19 O 4.525266 3.958158 3.256846 3.257608 3.959146 6 7 8 9 10 6 C 0.000000 7 H 4.859385 0.000000 8 H 2.182698 4.769655 0.000000 9 H 3.439952 2.463803 2.494315 0.000000 10 C 4.215958 1.083582 4.588009 2.663148 0.000000 11 C 3.687092 3.941965 5.303704 4.637168 2.876125 12 H 2.133553 5.576315 4.307582 5.010584 4.637155 13 H 1.089582 5.919752 2.461520 4.307587 5.303718 14 H 4.613853 3.755602 6.028955 4.963920 2.728028 15 H 4.945005 1.796193 5.566640 3.705071 1.085322 16 H 4.044259 4.994533 5.919810 5.576385 3.941955 17 S 4.744556 3.062389 5.711019 4.427950 2.454797 18 O 6.060963 3.646697 7.041922 5.521819 3.158050 19 O 4.525675 3.691697 5.358122 4.451730 3.278252 11 12 13 14 15 11 C 0.000000 12 H 2.663090 0.000000 13 H 4.587983 2.494323 0.000000 14 H 1.085327 3.705095 5.566635 0.000000 15 H 2.728061 4.963993 6.029026 2.178034 0.000000 16 H 1.083579 2.463733 4.769666 1.796181 3.755604 17 S 2.454909 4.427637 5.710852 2.481327 2.481213 18 O 3.157103 5.520521 7.041385 2.709564 2.710359 19 O 3.279924 4.453251 5.358658 3.664330 3.663167 16 17 18 19 16 H 0.000000 17 S 3.062489 0.000000 18 O 3.645192 1.421051 0.000000 19 O 3.694236 1.418186 2.587117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9594344 0.6950880 0.6501925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7976580720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000300 -0.000001 0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238735462068E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027308 0.000105002 -0.000217242 2 6 -0.000206676 0.000148236 -0.000223419 3 6 0.000080613 0.000410655 0.000428823 4 6 0.000081205 -0.000412395 0.000427305 5 6 -0.000209100 -0.000147127 -0.000220691 6 6 -0.000028437 -0.000102590 -0.000215518 7 1 -0.000513769 0.000252064 0.000739628 8 1 -0.000000733 -0.000010382 -0.000036520 9 1 -0.000022696 0.000013041 -0.000043388 10 6 -0.003398973 0.002593537 0.004501973 11 6 -0.003397722 -0.002602816 0.004491145 12 1 -0.000023150 -0.000012924 -0.000042938 13 1 -0.000000924 0.000010658 -0.000036213 14 1 -0.000007448 -0.000089632 -0.000218272 15 1 -0.000007874 0.000089062 -0.000217905 16 1 -0.000513922 -0.000253298 0.000737973 17 16 0.007661656 0.000011649 -0.008427208 18 8 0.000874930 0.000003367 0.000697384 19 8 -0.000339674 -0.000006106 -0.002124916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427208 RMS 0.001944712 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 = 0.000002230 at pt 67 Maximum DWI gradient std dev = 0.016440915 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.73278 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895870 0.727148 -0.427662 2 6 0 -1.849394 1.415394 0.075872 3 6 0 -0.694632 0.737687 0.672187 4 6 0 -0.694564 -0.738683 0.671233 5 6 0 -1.849125 -1.415760 0.073816 6 6 0 -2.895710 -0.726992 -0.428772 7 1 0 0.491681 2.506950 0.873042 8 1 0 -3.764272 1.230794 -0.851222 9 1 0 -1.831113 2.505510 0.075308 10 6 0 0.395808 1.444758 1.063863 11 6 0 0.395860 -1.446161 1.062184 12 1 0 -1.830608 -2.505870 0.071638 13 1 0 -3.763963 -1.230187 -0.853172 14 1 0 1.154251 -1.091089 1.751994 15 1 0 1.154254 1.088936 1.753218 16 1 0 0.491859 -2.508114 0.870113 17 16 0 1.801206 0.000262 -0.387392 18 8 0 3.090197 -0.001192 0.207432 19 8 0 1.375156 0.002820 -1.738340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349941 0.000000 3 C 2.460737 1.465727 0.000000 4 C 2.863910 2.515579 1.476370 0.000000 5 C 2.437049 2.831155 2.515599 1.465726 0.000000 6 C 1.454141 2.437060 2.863938 2.460730 1.349939 7 H 4.041662 2.703259 2.139620 3.461508 4.637434 8 H 1.089580 2.135495 3.462170 3.952191 3.395251 9 H 2.132899 1.090270 2.184732 3.488791 3.921312 10 C 3.684393 2.453145 1.357357 2.471940 3.768619 11 C 4.216443 3.768617 2.471934 1.357347 2.453111 12 H 3.440419 3.921311 3.488805 2.184733 1.090269 13 H 2.183072 3.395260 3.952219 3.462166 2.135497 14 H 4.945742 4.256023 2.815808 2.170334 3.455715 15 H 4.614177 3.455715 2.170342 2.815850 4.256076 16 H 4.860848 4.637477 3.461525 2.139634 2.703245 17 S 4.753157 3.942600 2.809930 2.809910 3.942430 18 O 6.063565 5.140388 3.884182 3.883738 5.139627 19 O 4.525946 3.960360 3.261087 3.261841 3.961347 6 7 8 9 10 6 C 0.000000 7 H 4.860815 0.000000 8 H 2.183069 4.766005 0.000000 9 H 3.440427 2.455963 2.494086 0.000000 10 C 4.216462 1.083446 4.584713 2.657369 0.000000 11 C 3.684370 3.958793 5.304140 4.642094 2.890919 12 H 2.132898 5.582440 4.307363 5.011381 4.642080 13 H 1.089579 5.920854 2.460981 4.307368 5.304154 14 H 4.614162 3.762638 6.029904 4.965803 2.734828 15 H 4.945794 1.795682 5.567327 3.706005 1.084924 16 H 4.041672 5.015064 5.920901 5.582502 3.958783 17 S 4.753065 3.096294 5.718732 4.436677 2.483517 18 O 6.063219 3.672342 7.044308 5.524518 3.175528 19 O 4.526355 3.724314 5.358042 4.453418 3.300099 11 12 13 14 15 11 C 0.000000 12 H 2.657316 0.000000 13 H 4.584687 2.494093 0.000000 14 H 1.084929 3.706020 5.567321 0.000000 15 H 2.734850 4.965858 6.029963 2.180026 0.000000 16 H 1.083444 2.455895 4.766007 1.795671 3.762633 17 S 2.483627 4.436381 5.718571 2.487281 2.487161 18 O 3.174585 5.523240 7.043778 2.705815 2.706605 19 O 3.301742 4.454938 5.358579 3.664405 3.663253 16 17 18 19 16 H 0.000000 17 S 3.096394 0.000000 18 O 3.670853 1.419618 0.000000 19 O 3.726799 1.416541 2.593725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9444220 0.6928935 0.6487377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4829951354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 -0.000001 0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146983317342E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039423 0.000097733 -0.000264811 2 6 -0.000240002 0.000114803 -0.000213572 3 6 0.000048700 0.000396169 0.000487237 4 6 0.000049215 -0.000398038 0.000485495 5 6 -0.000242212 -0.000113944 -0.000211494 6 6 -0.000040677 -0.000095440 -0.000263043 7 1 -0.000576718 0.000254430 0.000832646 8 1 0.000001815 -0.000009135 -0.000046748 9 1 -0.000022407 0.000010145 -0.000046508 10 6 -0.003695806 0.002615759 0.004952003 11 6 -0.003694420 -0.002624958 0.004942396 12 1 -0.000022824 -0.000010039 -0.000046139 13 1 0.000001583 0.000009421 -0.000046392 14 1 -0.000020801 -0.000096611 -0.000166946 15 1 -0.000020983 0.000096117 -0.000166634 16 1 -0.000576767 -0.000255752 0.000831172 17 16 0.008396690 0.000010320 -0.009311693 18 8 0.000955462 0.000003065 0.000692129 19 8 -0.000260423 -0.000004046 -0.002439100 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311693 RMS 0.002127774 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 = 0.000001581 at pt 45 Maximum DWI gradient std dev = 0.011122965 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97707 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895909 0.727532 -0.428397 2 6 0 -1.850222 1.415625 0.075236 3 6 0 -0.694302 0.738922 0.673662 4 6 0 -0.694233 -0.739924 0.672703 5 6 0 -1.849959 -1.415989 0.073184 6 6 0 -2.895752 -0.727371 -0.429502 7 1 0 0.472980 2.516615 0.899918 8 1 0 -3.764203 1.230577 -0.852868 9 1 0 -1.831787 2.505790 0.073838 10 6 0 0.385213 1.451560 1.077501 11 6 0 0.385268 -1.452987 1.075798 12 1 0 -1.831296 -2.506146 0.070178 13 1 0 -3.763902 -1.229960 -0.854806 14 1 0 1.155646 -1.092538 1.748712 15 1 0 1.155646 1.090367 1.749945 16 1 0 0.473156 -2.517818 0.896942 17 16 0 1.809888 0.000272 -0.397075 18 8 0 3.092212 -0.001186 0.208789 19 8 0 1.374753 0.002813 -1.743525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349288 0.000000 3 C 2.462059 1.467034 0.000000 4 C 2.865873 2.517869 1.478846 0.000000 5 C 2.437269 2.831614 2.517887 1.467034 0.000000 6 C 1.454904 2.437278 2.865898 2.462052 1.349286 7 H 4.039140 2.699916 2.138675 3.466851 4.641649 8 H 1.089571 2.135169 3.463569 3.954106 3.395028 9 H 2.132321 1.090322 2.185288 3.491035 3.921821 10 C 3.682078 2.450101 1.355098 2.476220 3.771933 11 C 4.217036 3.771932 2.476217 1.355090 2.450070 12 H 3.440734 3.921819 3.491048 2.185290 1.090321 13 H 2.183349 3.395036 3.954131 3.463566 2.135170 14 H 4.946468 4.257539 2.816431 2.168913 3.456251 15 H 4.614316 3.456253 2.168918 2.816463 4.257582 16 H 4.862039 4.641687 3.466867 2.138688 2.699901 17 S 4.761765 3.952556 2.821888 2.821867 3.952393 18 O 6.065857 5.143232 3.886072 3.885629 5.142480 19 O 4.526957 3.962877 3.265829 3.266577 3.963862 6 7 8 9 10 6 C 0.000000 7 H 4.862012 0.000000 8 H 2.183347 4.762339 0.000000 9 H 3.440741 2.448363 2.493829 0.000000 10 C 4.217053 1.083319 4.581791 2.652137 0.000000 11 C 3.682057 3.974465 5.304656 4.646631 2.904548 12 H 2.132320 5.588048 4.307115 5.011937 4.646617 13 H 1.089570 5.921744 2.460538 4.307119 5.304669 14 H 4.614303 3.769943 6.030754 4.967688 2.741629 15 H 4.946513 1.795205 5.567693 3.706415 1.084531 16 H 4.039146 5.034434 5.921783 5.588103 3.974456 17 S 4.761676 3.130735 5.726420 4.445355 2.512034 18 O 6.065515 3.698291 7.046615 5.527107 3.192644 19 O 4.527366 3.757684 5.358129 4.455289 3.322085 11 12 13 14 15 11 C 0.000000 12 H 2.652088 0.000000 13 H 4.581766 2.493834 0.000000 14 H 1.084536 3.706425 5.567687 0.000000 15 H 2.741643 4.967730 6.030804 2.182905 0.000000 16 H 1.083317 2.448301 4.762338 1.795195 3.769934 17 S 2.512142 4.445073 5.726265 2.495329 2.495202 18 O 3.191704 5.525845 7.046092 2.704200 2.704983 19 O 3.323705 4.456809 5.358668 3.666541 3.665394 16 17 18 19 16 H 0.000000 17 S 3.130831 0.000000 18 O 3.696815 1.418249 0.000000 19 O 3.760123 1.415018 2.600233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9296566 0.6906150 0.6473058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1673209277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000000 0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.500976136038E-03 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052644 0.000080045 -0.000306896 2 6 -0.000253936 0.000075438 -0.000187632 3 6 -0.000016740 0.000349317 0.000533222 4 6 -0.000016266 -0.000351280 0.000531505 5 6 -0.000255913 -0.000074755 -0.000185990 6 6 -0.000053910 -0.000077875 -0.000305144 7 1 -0.000601750 0.000234048 0.000876304 8 1 0.000004597 -0.000007447 -0.000055202 9 1 -0.000020935 0.000006645 -0.000046538 10 6 -0.003762458 0.002447605 0.005140154 11 6 -0.003761229 -0.002456635 0.005131649 12 1 -0.000021311 -0.000006550 -0.000046230 13 1 0.000004351 0.000007732 -0.000054828 14 1 -0.000042201 -0.000097620 -0.000107837 15 1 -0.000042336 0.000097202 -0.000107592 16 1 -0.000601752 -0.000235401 0.000875006 17 16 0.008639643 0.000009175 -0.009671927 18 8 0.000979065 0.000002906 0.000618352 19 8 -0.000124275 -0.000002549 -0.002630376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671927 RMS 0.002189301 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 = 0.000001114 at pt 45 Maximum DWI gradient std dev = 0.008599276 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.22137 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895998 0.727832 -0.429243 2 6 0 -1.851033 1.415758 0.074701 3 6 0 -0.694271 0.739933 0.675221 4 6 0 -0.694200 -0.740940 0.674257 5 6 0 -1.850775 -1.416120 0.072653 6 6 0 -2.895845 -0.727665 -0.430344 7 1 0 0.454044 2.525518 0.927523 8 1 0 -3.764038 1.230406 -0.854753 9 1 0 -1.832413 2.505961 0.072398 10 6 0 0.374822 1.457717 1.091355 11 6 0 0.374881 -1.459168 1.089629 12 1 0 -1.831933 -2.506314 0.068748 13 1 0 -3.763744 -1.229781 -0.856679 14 1 0 1.155880 -1.094158 1.747051 15 1 0 1.155879 1.091972 1.748291 16 1 0 0.454221 -2.526760 0.924506 17 16 0 1.818585 0.000280 -0.406878 18 8 0 3.094223 -0.001180 0.209942 19 8 0 1.374670 0.002810 -1.748972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348759 0.000000 3 C 2.463247 1.468149 0.000000 4 C 2.867563 2.519737 1.480873 0.000000 5 C 2.437401 2.831879 2.519753 1.468149 0.000000 6 C 1.455498 2.437409 2.867585 2.463241 1.348757 7 H 4.036740 2.696712 2.137896 3.471651 4.645375 8 H 1.089556 2.134906 3.464802 3.955753 3.394813 9 H 2.131806 1.090365 2.185777 3.492868 3.922124 10 C 3.680110 2.447402 1.353271 2.480095 3.774914 11 C 4.217652 3.774914 2.480094 1.353263 2.447374 12 H 3.440920 3.922123 3.492879 2.185778 1.090364 13 H 2.183560 3.394820 3.955775 3.464799 2.134908 14 H 4.947082 4.258868 2.817049 2.167590 3.456478 15 H 4.614320 3.456481 2.167595 2.817074 4.258903 16 H 4.863021 4.645408 3.471665 2.137908 2.696698 17 S 4.770443 3.962524 2.834161 2.834141 3.962367 18 O 6.068176 5.146024 3.888241 3.887800 5.145281 19 O 4.528349 3.965775 3.271174 3.271915 3.966759 6 7 8 9 10 6 C 0.000000 7 H 4.862999 0.000000 8 H 2.183558 4.758785 0.000000 9 H 3.440926 2.441210 2.493556 0.000000 10 C 4.217668 1.083198 4.579210 2.647447 0.000000 11 C 3.680090 3.988768 5.305194 4.650716 2.916885 12 H 2.131805 5.593079 4.306850 5.012277 4.650703 13 H 1.089556 5.922448 2.460188 4.306854 5.305206 14 H 4.614308 3.777070 6.031465 4.969428 2.748100 15 H 4.947120 1.794795 5.567817 3.706463 1.084151 16 H 4.036744 5.052280 5.922480 5.593127 3.988759 17 S 4.770357 3.165348 5.734063 4.453979 2.540330 18 O 6.067838 3.724201 7.048838 5.529595 3.209426 19 O 4.528760 3.791469 5.358446 4.457414 3.344235 11 12 13 14 15 11 C 0.000000 12 H 2.647403 0.000000 13 H 4.579187 2.493561 0.000000 14 H 1.084156 3.706469 5.567810 0.000000 15 H 2.748110 4.969462 6.031509 2.186130 0.000000 16 H 1.083196 2.441156 4.758782 1.794786 3.777058 17 S 2.540434 4.453709 5.733915 2.505271 2.505139 18 O 3.208489 5.528349 7.048323 2.704529 2.705305 19 O 3.345836 4.458936 5.358990 3.670611 3.669467 16 17 18 19 16 H 0.000000 17 S 3.165440 0.000000 18 O 3.722737 1.416941 0.000000 19 O 3.793868 1.413606 2.606573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9151551 0.6882522 0.6459002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8517551382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.473643083183E-03 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.69D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062397 0.000060962 -0.000343536 2 6 -0.000258006 0.000039165 -0.000156136 3 6 -0.000099072 0.000292717 0.000579511 4 6 -0.000098666 -0.000294709 0.000577912 5 6 -0.000259776 -0.000038629 -0.000154798 6 6 -0.000063624 -0.000058920 -0.000341850 7 1 -0.000596333 0.000199935 0.000880393 8 1 0.000007359 -0.000005703 -0.000062075 9 1 -0.000018994 0.000003375 -0.000044493 10 6 -0.003682786 0.002165975 0.005144457 11 6 -0.003681745 -0.002174738 0.005137032 12 1 -0.000019331 -0.000003292 -0.000044232 13 1 0.000007117 0.000005982 -0.000061706 14 1 -0.000064946 -0.000090743 -0.000049103 15 1 -0.000065047 0.000090361 -0.000048895 16 1 -0.000596315 -0.000201283 0.000879269 17 16 0.008536499 0.000008137 -0.009659964 18 8 0.000965719 0.000002857 0.000498177 19 8 0.000050344 -0.000001449 -0.002729965 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659964 RMS 0.002167932 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= -0.0001879490 Current lowest Hessian eigenvalue = 0.0000548347 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 45 Maximum DWI gradient std dev = 0.007315844 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.46567 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896122 0.728067 -0.430212 2 6 0 -1.851846 1.415810 0.074255 3 6 0 -0.694550 0.740755 0.676932 4 6 0 -0.694478 -0.741768 0.675964 5 6 0 -1.851593 -1.416171 0.072211 6 6 0 -2.895972 -0.727894 -0.431309 7 1 0 0.435149 2.533515 0.955589 8 1 0 -3.763773 1.230278 -0.856894 9 1 0 -1.832998 2.506042 0.071002 10 6 0 0.364606 1.463174 1.105431 11 6 0 0.364668 -1.464649 1.103687 12 1 0 -1.832529 -2.506392 0.067359 13 1 0 -3.763488 -1.229644 -0.858808 14 1 0 1.155035 -1.095700 1.746966 15 1 0 1.155033 1.093499 1.748212 16 1 0 0.435326 -2.534797 0.952536 17 16 0 1.827276 0.000288 -0.416789 18 8 0 3.096235 -0.001174 0.210844 19 8 0 1.374974 0.002807 -1.754697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348329 0.000000 3 C 2.464315 1.469099 0.000000 4 C 2.869020 2.521249 1.482524 0.000000 5 C 2.437463 2.831982 2.521263 1.469099 0.000000 6 C 1.455961 2.437470 2.869040 2.464310 1.348327 7 H 4.034533 2.693763 2.137255 3.475878 4.648609 8 H 1.089538 2.134696 3.465889 3.957170 3.394608 9 H 2.131348 1.090400 2.186196 3.494349 3.922257 10 C 3.678441 2.445041 1.351781 2.483520 3.777527 11 C 4.218246 3.777527 2.483520 1.351774 2.445016 12 H 3.441007 3.922256 3.494358 2.186197 1.090399 13 H 2.183724 3.394614 3.957190 3.465886 2.134697 14 H 4.947535 4.259927 2.817535 2.166336 3.456489 15 H 4.614210 3.456492 2.166339 2.817554 4.259955 16 H 4.863827 4.648637 3.475891 2.137265 2.693751 17 S 4.779155 3.972501 2.846774 2.846752 3.972348 18 O 6.070510 5.148787 3.890726 3.890286 5.148051 19 O 4.530179 3.969132 3.277242 3.277978 3.970116 6 7 8 9 10 6 C 0.000000 7 H 4.863809 0.000000 8 H 2.183722 4.755467 0.000000 9 H 3.441013 2.434695 2.493282 0.000000 10 C 4.218260 1.083078 4.576951 2.643309 0.000000 11 C 3.678423 4.001527 5.305708 4.654306 2.927824 12 H 2.131347 5.597498 4.306583 5.012435 4.654294 13 H 1.089537 5.923002 2.459923 4.306586 5.305720 14 H 4.614198 3.783611 6.031993 4.970889 2.753939 15 H 4.947568 1.794472 5.567759 3.706298 1.083790 16 H 4.034535 5.068313 5.923028 5.597540 4.001519 17 S 4.779072 3.199793 5.741637 4.462549 2.568383 18 O 6.070175 3.749757 7.050975 5.532001 3.225895 19 O 4.530592 3.825363 5.359054 4.459871 3.366578 11 12 13 14 15 11 C 0.000000 12 H 2.643270 0.000000 13 H 4.576929 2.493286 0.000000 14 H 1.083795 3.706301 5.567752 0.000000 15 H 2.753945 4.970916 6.032031 2.189199 0.000000 16 H 1.083077 2.434648 4.755463 1.794464 3.783597 17 S 2.568484 4.462288 5.741494 2.516929 2.516793 18 O 3.224963 5.530770 7.050467 2.706643 2.707411 19 O 3.368161 4.461395 5.359603 3.676511 3.675371 16 17 18 19 16 H 0.000000 17 S 3.199880 0.000000 18 O 3.748304 1.415691 0.000000 19 O 3.827726 1.412296 2.612681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9009217 0.6858037 0.6445229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5369593578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.142340529158E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066600 0.000044179 -0.000375309 2 6 -0.000257565 0.000010879 -0.000123628 3 6 -0.000189719 0.000237502 0.000631304 4 6 -0.000189403 -0.000239517 0.000629860 5 6 -0.000259150 -0.000010463 -0.000122502 6 6 -0.000067757 -0.000042263 -0.000373727 7 1 -0.000567936 0.000159390 0.000854302 8 1 0.000010061 -0.000004147 -0.000067743 9 1 -0.000016987 0.000000778 -0.000041163 10 6 -0.003510561 0.001825823 0.005019981 11 6 -0.003509711 -0.001834230 0.005013584 12 1 -0.000017288 -0.000000702 -0.000040939 13 1 0.000009826 0.000004416 -0.000067393 14 1 -0.000085690 -0.000076755 0.000004906 15 1 -0.000085762 0.000076378 0.000005092 16 1 -0.000567913 -0.000160692 0.000853352 17 16 0.008194424 0.000007181 -0.009387083 18 8 0.000930073 0.000002884 0.000349523 19 8 0.000247656 -0.000000642 -0.002762416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387083 RMS 0.002091143 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 = 0.000000541 at pt 45 Maximum DWI gradient std dev = 0.006537658 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.70997 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896266 0.728250 -0.431322 2 6 0 -1.852676 1.415801 0.073892 3 6 0 -0.695165 0.741420 0.678869 4 6 0 -0.695093 -0.742439 0.677897 5 6 0 -1.852427 -1.416161 0.071851 6 6 0 -2.896120 -0.728072 -0.432415 7 1 0 0.416560 2.540495 0.983857 8 1 0 -3.763399 1.230187 -0.859325 9 1 0 -1.833553 2.506052 0.069659 10 6 0 0.354548 1.467887 1.119732 11 6 0 0.354612 -1.469385 1.117971 12 1 0 -1.833094 -2.506400 0.066024 13 1 0 -3.763121 -1.229543 -0.861227 14 1 0 1.153170 -1.096937 1.748422 15 1 0 1.153167 1.094722 1.749674 16 1 0 0.416738 -2.541818 0.980772 17 16 0 1.835931 0.000296 -0.426793 18 8 0 3.098254 -0.001168 0.211450 19 8 0 1.375737 0.002807 -1.760720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347979 0.000000 3 C 2.465267 1.469904 0.000000 4 C 2.870272 2.522463 1.483859 0.000000 5 C 2.437474 2.831962 2.522475 1.469903 0.000000 6 C 1.456323 2.437481 2.870289 2.465262 1.347978 7 H 4.032590 2.691172 2.136732 3.479517 4.651364 8 H 1.089517 2.134528 3.466842 3.958385 3.394416 9 H 2.130944 1.090427 2.186548 3.495532 3.922259 10 C 3.677040 2.443017 1.350560 2.486464 3.779751 11 C 4.218781 3.779751 2.486464 1.350554 2.442994 12 H 3.441025 3.922258 3.495539 2.186549 1.090427 13 H 2.183852 3.394421 3.958402 3.466839 2.134529 14 H 4.947780 4.260635 2.817773 2.165125 3.456358 15 H 4.613996 3.456361 2.165128 2.817788 4.260659 16 H 4.864499 4.651388 3.479529 2.136741 2.691162 17 S 4.787863 3.982482 2.859755 2.859733 3.982333 18 O 6.072848 5.151547 3.893578 3.893140 5.150819 19 O 4.532503 3.973035 3.284171 3.284902 3.974019 6 7 8 9 10 6 C 0.000000 7 H 4.864484 0.000000 8 H 2.183851 4.752503 0.000000 9 H 3.441030 2.428982 2.493020 0.000000 10 C 4.218795 1.082957 4.575003 2.639740 0.000000 11 C 3.677022 4.012601 5.306166 4.657373 2.937272 12 H 2.130943 5.601296 4.306325 5.012454 4.657363 13 H 1.089516 5.923450 2.459731 4.306328 5.306178 14 H 4.613985 3.789204 6.032288 4.971950 2.758871 15 H 4.947809 1.794248 5.567571 3.706049 1.083454 16 H 4.032591 5.082314 5.923472 5.601333 4.012593 17 S 4.787782 3.233753 5.749106 4.471062 2.596162 18 O 6.072518 3.774672 7.053019 5.534346 3.242071 19 O 4.532917 3.859092 5.360009 4.462743 3.389143 11 12 13 14 15 11 C 0.000000 12 H 2.639706 0.000000 13 H 4.574983 2.493023 0.000000 14 H 1.083458 3.706052 5.567564 0.000000 15 H 2.758874 4.971973 6.032322 2.191659 0.000000 16 H 1.082956 2.428942 4.752499 1.794241 3.789190 17 S 2.596259 4.470809 5.748967 2.530146 2.530008 18 O 3.241144 5.533130 7.052518 2.710415 2.711175 19 O 3.390709 4.464270 5.360563 3.684162 3.683026 16 17 18 19 16 H 0.000000 17 S 3.233835 0.000000 18 O 3.773233 1.414502 0.000000 19 O 3.861421 1.411080 2.618499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869534 0.6832680 0.6431744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2232628253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 0.000000 0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.232846467509E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-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 -0.000064513 0.000030905 -0.000402940 2 6 -0.000255650 -0.000007643 -0.000091379 3 6 -0.000283136 0.000188541 0.000689222 4 6 -0.000282910 -0.000190556 0.000687954 5 6 -0.000257088 0.000007952 -0.000090415 6 6 -0.000065593 -0.000029110 -0.000401484 7 1 -0.000523566 0.000117945 0.000806523 8 1 0.000012779 -0.000002913 -0.000072605 9 1 -0.000015178 -0.000000997 -0.000037057 10 6 -0.003281794 0.001466648 0.004806174 11 6 -0.003281142 -0.001474647 0.004800744 12 1 -0.000015448 0.000001061 -0.000036862 13 1 0.000012561 0.000003172 -0.000072282 14 1 -0.000102785 -0.000057574 0.000051954 15 1 -0.000102841 0.000057199 0.000052115 16 1 -0.000523548 -0.000119183 0.000805725 17 16 0.007692796 0.000006274 -0.008935475 18 8 0.000882598 0.000002965 0.000186645 19 8 0.000454457 -0.000000039 -0.002746557 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935475 RMS 0.001978744 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006034776 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.95426 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896413 0.728395 -0.432591 2 6 0 -1.853541 1.415752 0.073613 3 6 0 -0.696151 0.741953 0.681107 4 6 0 -0.696078 -0.742978 0.680132 5 6 0 -1.853296 -1.416111 0.071575 6 6 0 -2.896270 -0.728212 -0.433679 7 1 0 0.398526 2.546387 1.012076 8 1 0 -3.762897 1.230124 -0.862090 9 1 0 -1.834091 2.506014 0.068382 10 6 0 0.344642 1.471819 1.134246 11 6 0 0.344708 -1.473342 1.132470 12 1 0 -1.833641 -2.506360 0.064754 13 1 0 -3.762627 -1.229471 -0.863981 14 1 0 1.150336 -1.097675 1.751383 15 1 0 1.150333 1.095445 1.752640 16 1 0 0.398704 -2.547751 1.008961 17 16 0 1.844518 0.000303 -0.436869 18 8 0 3.100291 -0.001161 0.211712 19 8 0 1.377034 0.002807 -1.767066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347696 0.000000 3 C 2.466102 1.470580 0.000000 4 C 2.871335 2.523430 1.484931 0.000000 5 C 2.437454 2.831864 2.523441 1.470579 0.000000 6 C 1.456607 2.437459 2.871350 2.466097 1.347695 7 H 4.030977 2.689025 2.136315 3.482566 4.653669 8 H 1.089494 2.134394 3.467665 3.959414 3.394240 9 H 2.130594 1.090449 2.186836 3.496464 3.922174 10 C 3.675880 2.441331 1.349552 2.488904 3.781580 11 C 4.219233 3.781579 2.488905 1.349547 2.441310 12 H 3.440999 3.922173 3.496471 2.186837 1.090448 13 H 2.183956 3.394245 3.959429 3.467662 2.134395 14 H 4.947772 4.260927 2.817665 2.163939 3.456148 15 H 4.613687 3.456152 2.163941 2.817677 4.260948 16 H 4.865080 4.653691 3.482577 2.136324 2.689016 17 S 4.796516 3.992459 2.873137 2.873114 3.992314 18 O 6.075182 5.154335 3.896861 3.896425 5.153615 19 O 4.535377 3.977577 3.292109 3.292835 3.978562 6 7 8 9 10 6 C 0.000000 7 H 4.865068 0.000000 8 H 2.183955 4.749999 0.000000 9 H 3.441004 2.424204 2.492783 0.000000 10 C 4.219246 1.082832 4.573364 2.636760 0.000000 11 C 3.675864 4.021892 5.306545 4.659906 2.945162 12 H 2.130593 5.604484 4.306087 5.012376 4.659897 13 H 1.089493 5.923840 2.459596 4.306089 5.306556 14 H 4.613677 3.793545 6.032309 4.972512 2.762662 15 H 4.947798 1.794124 5.567295 3.705835 1.083146 16 H 4.030978 5.094139 5.923858 5.604516 4.021885 17 S 4.796437 3.266938 5.756420 4.479513 2.623622 18 O 6.074856 3.798700 7.054961 5.536660 3.257966 19 O 4.535794 3.892416 5.361359 4.466121 3.411955 11 12 13 14 15 11 C 0.000000 12 H 2.636731 0.000000 13 H 4.573346 2.492786 0.000000 14 H 1.083150 3.705837 5.567288 0.000000 15 H 2.762663 4.972530 6.032339 2.193121 0.000000 16 H 1.082831 2.424171 4.749995 1.794118 3.793531 17 S 2.623715 4.479267 5.756287 2.544778 2.544637 18 O 3.257046 5.535459 7.054467 2.715743 2.716495 19 O 3.413505 4.467652 5.361919 3.693499 3.692367 16 17 18 19 16 H 0.000000 17 S 3.267013 0.000000 18 O 3.797275 1.413374 0.000000 19 O 3.894714 1.409954 2.623965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8732423 0.6806440 0.6418545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9107705086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000000 0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.317690719777E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056176 0.000021186 -0.000427148 2 6 -0.000254010 -0.000016808 -0.000058977 3 6 -0.000374615 0.000147443 0.000751000 4 6 -0.000374482 -0.000149470 0.000749906 5 6 -0.000255323 0.000017023 -0.000058130 6 6 -0.000057169 -0.000019502 -0.000425837 7 1 -0.000469490 0.000079519 0.000744429 8 1 0.000015606 -0.000002039 -0.000076957 9 1 -0.000013745 -0.000001967 -0.000032384 10 6 -0.003021777 0.001116942 0.004532343 11 6 -0.003021303 -0.001124485 0.004527797 12 1 -0.000013988 0.000002022 -0.000032212 13 1 0.000015404 0.000002288 -0.000076667 14 1 -0.000115596 -0.000035662 0.000090879 15 1 -0.000115636 0.000035277 0.000091017 16 1 -0.000469481 -0.000080670 0.000743775 17 16 0.007091434 0.000005420 -0.008367154 18 8 0.000830521 0.000003073 0.000020816 19 8 0.000659826 0.000000410 -0.002696497 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367154 RMS 0.001845287 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 = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.005664247 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.19854 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896541 0.728511 -0.434041 2 6 0 -1.854458 1.415685 0.073429 3 6 0 -0.697544 0.742375 0.683720 4 6 0 -0.697471 -0.743407 0.682742 5 6 0 -1.854217 -1.416044 0.071394 6 6 0 -2.896401 -0.728322 -0.435125 7 1 0 0.381270 2.551159 1.040000 8 1 0 -3.762240 1.230081 -0.865247 9 1 0 -1.834629 2.505950 0.067196 10 6 0 0.334896 1.474952 1.148949 11 6 0 0.334963 -1.476500 1.147159 12 1 0 -1.834188 -2.506294 0.063573 13 1 0 -3.761977 -1.229418 -0.867127 14 1 0 1.146583 -1.097760 1.755803 15 1 0 1.146580 1.095514 1.757064 16 1 0 0.381448 -2.552564 1.036859 17 16 0 1.852996 0.000309 -0.446991 18 8 0 3.102359 -0.001153 0.211584 19 8 0 1.378940 0.002809 -1.773758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347469 0.000000 3 C 2.466814 1.471139 0.000000 4 C 2.872222 2.524195 1.485782 0.000000 5 C 2.437420 2.831730 2.524204 1.471139 0.000000 6 C 1.456834 2.437425 2.872235 2.466809 1.347468 7 H 4.029751 2.687385 2.135996 3.485037 4.655566 8 H 1.089470 2.134290 3.468359 3.960269 3.394086 9 H 2.130301 1.090463 2.187067 3.497191 3.922045 10 C 3.674945 2.439984 1.348718 2.490833 3.783014 11 C 4.219583 3.783014 2.490833 1.348713 2.439966 12 H 3.440955 3.922043 3.497197 2.187068 1.090462 13 H 2.184039 3.394090 3.960283 3.468357 2.134291 14 H 4.947478 4.260755 2.817137 2.162767 3.455914 15 H 4.613292 3.455917 2.162768 2.817147 4.260773 16 H 4.865615 4.655585 3.485047 2.136004 2.687378 17 S 4.805055 4.002417 2.886941 2.886917 4.002275 18 O 6.077503 5.157184 3.900643 3.900210 5.156473 19 O 4.538858 3.982861 3.301204 3.301925 3.983847 6 7 8 9 10 6 C 0.000000 7 H 4.865606 0.000000 8 H 2.184038 4.748040 0.000000 9 H 3.440959 2.420455 2.492584 0.000000 10 C 4.219596 1.082701 4.572031 2.634385 0.000000 11 C 3.674929 4.029351 5.306828 4.661905 2.951453 12 H 2.130300 5.607093 4.305878 5.012245 4.661897 13 H 1.089470 5.924221 2.459499 4.305880 5.306840 14 H 4.613282 3.796405 6.032022 4.972499 2.765133 15 H 4.947501 1.794097 5.566968 3.705751 1.082870 16 H 4.029751 5.103724 5.924235 5.607121 4.029344 17 S 4.804979 3.299085 5.763519 4.487896 2.650704 18 O 6.077181 3.821636 7.056785 5.538977 3.273591 19 O 4.539277 3.925133 5.363145 4.470107 3.435034 11 12 13 14 15 11 C 0.000000 12 H 2.634359 0.000000 13 H 4.572014 2.492586 0.000000 14 H 1.082875 3.705753 5.566961 0.000000 15 H 2.765133 4.972515 6.032049 2.193274 0.000000 16 H 1.082700 2.420428 4.748037 1.794091 3.796391 17 S 2.650793 4.487656 5.763390 2.560679 2.560538 18 O 3.272679 5.537791 7.056299 2.722539 2.723281 19 O 3.436568 4.471641 5.363711 3.704462 3.703336 16 17 18 19 16 H 0.000000 17 S 3.299155 0.000000 18 O 3.820226 1.412314 0.000000 19 O 3.927402 1.408916 2.629025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597777 0.6779326 0.6405625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994440893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 0.000000 0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396269595649E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=5.14D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042120 0.000014598 -0.000448455 2 6 -0.000253577 -0.000018415 -0.000025394 3 6 -0.000459697 0.000114130 0.000812817 4 6 -0.000459656 -0.000116164 0.000811893 5 6 -0.000254787 0.000018542 -0.000024636 6 6 -0.000043032 -0.000013012 -0.000447292 7 1 -0.000411156 0.000046591 0.000674384 8 1 0.000018628 -0.000001502 -0.000080983 9 1 -0.000012825 -0.000002283 -0.000027165 10 6 -0.002748985 0.000797125 0.004220797 11 6 -0.002748670 -0.000804190 0.004217061 12 1 -0.000013045 0.000002325 -0.000027013 13 1 0.000018446 0.000001743 -0.000080727 14 1 -0.000123994 -0.000013448 0.000121194 15 1 -0.000124022 0.000013056 0.000121322 16 1 -0.000411160 -0.000047649 0.000673850 17 16 0.006436374 0.000004602 -0.007729863 18 8 0.000778371 0.000003196 -0.000139245 19 8 0.000854907 0.000000755 -0.002622545 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729863 RMS 0.001701585 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005335215 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44282 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896628 0.728606 -0.435697 2 6 0 -1.855446 1.415620 0.073363 3 6 0 -0.699377 0.742704 0.686778 4 6 0 -0.699304 -0.743744 0.685796 5 6 0 -1.855210 -1.415978 0.071330 6 6 0 -2.896491 -0.728411 -0.436778 7 1 0 0.364973 2.554824 1.067400 8 1 0 -3.761394 1.230049 -0.868859 9 1 0 -1.835193 2.505878 0.066138 10 6 0 0.325319 1.477290 1.163799 11 6 0 0.325387 -1.478863 1.161996 12 1 0 -1.834761 -2.506220 0.062522 13 1 0 -3.761138 -1.229376 -0.870729 14 1 0 1.141973 -1.097091 1.761608 15 1 0 1.141970 1.094826 1.762873 16 1 0 0.365151 -2.556269 1.064235 17 16 0 1.861319 0.000315 -0.457121 18 8 0 3.104470 -0.001145 0.211022 19 8 0 1.381531 0.002811 -1.780819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.467399 1.471594 0.000000 4 C 2.872942 2.524796 1.486449 0.000000 5 C 2.437389 2.831598 2.524804 1.471593 0.000000 6 C 1.457018 2.437393 2.872954 2.467395 1.347289 7 H 4.028947 2.686291 2.135765 3.486955 4.657106 8 H 1.089447 2.134210 3.468927 3.960961 3.393958 9 H 2.130066 1.090470 2.187248 3.497752 3.921910 10 C 3.674216 2.438974 1.348024 2.492255 3.784071 11 C 4.219825 3.784070 2.492255 1.348020 2.438957 12 H 3.440913 3.921909 3.497756 2.187248 1.090469 13 H 2.184107 3.393961 3.960973 3.468925 2.134211 14 H 4.946880 4.260095 2.816146 2.161603 3.455696 15 H 4.612819 3.455699 2.161604 2.816154 4.260111 16 H 4.866149 4.657122 3.486964 2.135773 2.686285 17 S 4.813411 4.012337 2.901174 2.901150 4.012198 18 O 6.079800 5.160130 3.904985 3.904556 5.159428 19 O 4.542992 3.988990 3.311594 3.312311 3.989976 6 7 8 9 10 6 C 0.000000 7 H 4.866141 0.000000 8 H 2.184106 4.746686 0.000000 9 H 3.440916 2.417778 2.492430 0.000000 10 C 4.219837 1.082564 4.571001 2.632616 0.000000 11 C 3.674201 4.034990 5.307010 4.663386 2.956153 12 H 2.130064 5.609169 4.305705 5.012099 4.663380 13 H 1.089447 5.924635 2.459426 4.305706 5.307022 14 H 4.612810 3.797649 6.031413 4.971873 2.766177 15 H 4.946901 1.794157 5.566621 3.705870 1.082630 16 H 4.028947 5.111094 5.924646 5.609193 4.034984 17 S 4.813337 3.329975 5.770327 4.496204 2.677337 18 O 6.079482 3.843332 7.058475 5.541338 3.288956 19 O 4.543414 3.957083 5.365394 4.474808 3.458388 11 12 13 14 15 11 C 0.000000 12 H 2.632593 0.000000 13 H 4.570985 2.492432 0.000000 14 H 1.082634 3.705872 5.566615 0.000000 15 H 2.766177 4.971886 6.031438 2.191917 0.000000 16 H 1.082563 2.417757 4.746682 1.794152 3.797636 17 S 2.677423 4.495971 5.770202 2.577696 2.577556 18 O 3.288055 5.540168 7.057997 2.730717 2.731447 19 O 3.459907 4.476346 5.365966 3.716983 3.715863 16 17 18 19 16 H 0.000000 17 S 3.330039 0.000000 18 O 3.841940 1.411327 0.000000 19 O 3.959324 1.407969 2.633622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465464 0.6751374 0.6392970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2891667331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 0.000000 0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468411226916E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023268 0.000010481 -0.000467149 2 6 -0.000254646 -0.000014936 0.000010357 3 6 -0.000534243 0.000087824 0.000870110 4 6 -0.000534275 -0.000089874 0.000869342 5 6 -0.000255778 0.000014981 0.000011046 6 6 -0.000024098 -0.000008980 -0.000466128 7 1 -0.000353046 0.000020393 0.000601528 8 1 0.000021869 -0.000001245 -0.000084708 9 1 -0.000012527 -0.000002129 -0.000021309 10 6 -0.002477228 0.000520999 0.003889314 11 6 -0.002477056 -0.000527581 0.003886264 12 1 -0.000012727 0.000002162 -0.000021171 13 1 0.000021704 0.000001477 -0.000084486 14 1 -0.000128237 0.000006862 0.000142969 15 1 -0.000128257 -0.000007263 0.000143060 16 1 -0.000353059 -0.000021345 0.000601101 17 16 0.005763302 0.000003837 -0.007061065 18 8 0.000728925 0.000003317 -0.000286773 19 8 0.001032642 0.000001020 -0.002532303 ------------------------------------------------------------------- Cartesian Forces: Max 0.007061065 RMS 0.001555690 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004998739 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68709 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896647 0.728685 -0.437586 2 6 0 -1.856526 1.415571 0.073444 3 6 0 -0.701672 0.742958 0.690335 4 6 0 -0.701598 -0.744006 0.689351 5 6 0 -1.856294 -1.415929 0.071413 6 6 0 -2.896514 -0.728485 -0.438662 7 1 0 0.349761 2.557439 1.094066 8 1 0 -3.760318 1.230023 -0.872995 9 1 0 -1.835817 2.505815 0.065272 10 6 0 0.315927 1.478866 1.178737 11 6 0 0.315996 -1.480464 1.176923 12 1 0 -1.835393 -2.506156 0.061662 13 1 0 -3.760070 -1.229338 -0.874855 14 1 0 1.136582 -1.095631 1.768695 15 1 0 1.136579 1.093347 1.769963 16 1 0 0.349938 -2.558924 1.090881 17 16 0 1.869433 0.000320 -0.467216 18 8 0 3.106639 -0.001134 0.209987 19 8 0 1.384872 0.002815 -1.788264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.467859 1.471955 0.000000 4 C 2.873508 2.525267 1.486964 0.000000 5 C 2.437373 2.831501 2.525274 1.471954 0.000000 6 C 1.457171 2.437377 2.873519 2.467855 1.347150 7 H 4.028581 2.685746 2.135615 3.488365 4.658342 8 H 1.089425 2.134150 3.469373 3.961500 3.393859 9 H 2.129887 1.090471 2.187385 3.498180 3.921803 10 C 3.673678 2.438285 1.347444 2.493194 3.784779 11 C 4.219960 3.784777 2.493195 1.347440 2.438270 12 H 3.440887 3.921802 3.498184 2.187386 1.090470 13 H 2.184161 3.393861 3.961511 3.469371 2.134151 14 H 4.945983 4.258957 2.814685 2.160447 3.455527 15 H 4.612284 3.455529 2.160448 2.814691 4.258970 16 H 4.866714 4.658355 3.488373 2.135622 2.685742 17 S 4.821506 4.022191 2.915822 2.915797 4.022055 18 O 6.082058 5.163207 3.909941 3.909516 5.162514 19 O 4.547816 3.996061 3.323391 3.324105 3.997048 6 7 8 9 10 6 C 0.000000 7 H 4.866708 0.000000 8 H 2.184160 4.745957 0.000000 9 H 3.440890 2.416160 2.492328 0.000000 10 C 4.219971 1.082420 4.570263 2.631432 0.000000 11 C 3.673664 4.038894 5.307093 4.664385 2.959331 12 H 2.129886 5.610771 4.305572 5.011972 4.664380 13 H 1.089425 5.925119 2.459361 4.305573 5.307105 14 H 4.612275 3.797254 6.030491 4.970636 2.765784 15 H 4.946002 1.794292 5.566283 3.706234 1.082424 16 H 4.028580 5.116364 5.925127 5.610792 4.038889 17 S 4.821434 3.359444 5.776758 4.504434 2.703450 18 O 6.081745 3.863712 7.060007 5.543790 3.304080 19 O 4.548240 3.988156 5.368123 4.480339 3.482020 11 12 13 14 15 11 C 0.000000 12 H 2.631412 0.000000 13 H 4.570248 2.492329 0.000000 14 H 1.082428 3.706235 5.566276 0.000000 15 H 2.765783 4.970647 6.030514 2.188979 0.000000 16 H 1.082419 2.416143 4.745954 1.794287 3.797241 17 S 2.703532 4.504206 5.776637 2.595665 2.595526 18 O 3.303191 5.542636 7.059536 2.740185 2.740903 19 O 3.483525 4.481882 5.368700 3.730977 3.729864 16 17 18 19 16 H 0.000000 17 S 3.359503 0.000000 18 O 3.862339 1.410419 0.000000 19 O 3.990372 1.407115 2.637708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8335324 0.6722653 0.6380557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9797567547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000420 -0.000001 0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534249187666E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000815 0.000008161 -0.000483138 2 6 -0.000257076 -0.000008954 0.000048664 3 6 -0.000594813 0.000067405 0.000918560 4 6 -0.000594913 -0.000069467 0.000917935 5 6 -0.000258143 0.000008916 0.000049302 6 6 -0.000001572 -0.000006732 -0.000482251 7 1 -0.000298570 0.000001132 0.000529890 8 1 0.000025295 -0.000001188 -0.000088029 9 1 -0.000012907 -0.000001705 -0.000014748 10 6 -0.002216728 0.000296415 0.003552022 11 6 -0.002216674 -0.000302514 0.003549573 12 1 -0.000013091 0.000001725 -0.000014622 13 1 0.000025148 0.000001415 -0.000087840 14 1 -0.000128831 0.000023570 0.000156666 15 1 -0.000128845 -0.000023971 0.000156735 16 1 -0.000298596 -0.000001985 0.000529551 17 16 0.005099919 0.000003120 -0.006390228 18 8 0.000683464 0.000003428 -0.000416803 19 8 0.001187748 0.000001227 -0.002431238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390228 RMS 0.001413455 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004635788 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93136 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896572 0.728755 -0.439730 2 6 0 -1.857716 1.415550 0.073712 3 6 0 -0.704434 0.743149 0.694432 4 6 0 -0.704361 -0.744207 0.693445 5 6 0 -1.857488 -1.415908 0.071685 6 6 0 -2.896441 -0.728548 -0.440803 7 1 0 0.335688 2.559107 1.119822 8 1 0 -3.758971 1.229996 -0.877713 9 1 0 -1.836542 2.505773 0.064677 10 6 0 0.306732 1.479747 1.193694 11 6 0 0.306801 -1.481371 1.191870 12 1 0 -1.836128 -2.506112 0.061073 13 1 0 -3.758730 -1.229299 -0.879564 14 1 0 1.130506 -1.093420 1.776921 15 1 0 1.130503 1.091115 1.778192 16 1 0 0.335864 -2.560632 1.116618 17 16 0 1.877287 0.000325 -0.477227 18 8 0 3.108876 -0.001123 0.208452 19 8 0 1.389018 0.002819 -1.796101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347046 0.000000 3 C 2.468198 1.472235 0.000000 4 C 2.873933 2.525637 1.487356 0.000000 5 C 2.437379 2.831459 2.525644 1.472234 0.000000 6 C 1.457303 2.437382 2.873943 2.468194 1.347045 7 H 4.028635 2.685720 2.135536 3.489324 4.659331 8 H 1.089405 2.134107 3.469706 3.961901 3.393788 9 H 2.129762 1.090466 2.187487 3.498507 3.921743 10 C 3.673312 2.437891 1.346958 2.493698 3.785178 11 C 4.219996 3.785176 2.493698 1.346954 2.437878 12 H 3.440888 3.921742 3.498511 2.187488 1.090465 13 H 2.184203 3.393791 3.961911 3.469703 2.134108 14 H 4.944817 4.257384 2.812788 2.159307 3.455422 15 H 4.611704 3.455424 2.159307 2.812793 4.257396 16 H 4.867332 4.659342 3.489331 2.135543 2.685716 17 S 4.829259 4.031953 2.930846 2.930820 4.031819 18 O 6.084264 5.166445 3.915540 3.915120 5.165762 19 O 4.553351 4.004159 3.336673 3.337383 4.005149 6 7 8 9 10 6 C 0.000000 7 H 4.867329 0.000000 8 H 2.184203 4.745832 0.000000 9 H 3.440891 2.415525 2.492276 0.000000 10 C 4.220008 1.082272 4.569797 2.630785 0.000000 11 C 3.673299 4.041224 5.307088 4.664954 2.961119 12 H 2.129760 5.611968 4.305479 5.011887 4.664949 13 H 1.089405 5.925692 2.459295 4.305480 5.307100 14 H 4.611696 3.795322 6.029289 4.968837 2.764046 15 H 4.944834 1.794486 5.565974 3.706851 1.082253 16 H 4.028634 5.119740 5.925697 5.611986 4.041219 17 S 4.829189 3.387397 5.782723 4.512588 2.728976 18 O 6.083956 3.882775 7.061355 5.546382 3.318989 19 O 4.553778 4.018298 5.371331 4.486815 3.505928 11 12 13 14 15 11 C 0.000000 12 H 2.630768 0.000000 13 H 4.569783 2.492278 0.000000 14 H 1.082257 3.706851 5.565968 0.000000 15 H 2.764044 4.968846 6.029310 2.184536 0.000000 16 H 1.082272 2.415511 4.745828 1.794482 3.795311 17 S 2.729054 4.512365 5.782606 2.614411 2.614273 18 O 3.318113 5.545246 7.060893 2.750846 2.751550 19 O 3.507419 4.488362 5.371914 3.746339 3.745235 16 17 18 19 16 H 0.000000 17 S 3.387451 0.000000 18 O 3.881424 1.409599 0.000000 19 O 4.020491 1.406357 2.641242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8207164 0.6693263 0.6368355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6709796744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000407 -0.000001 0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594117607488E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.56D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023856 0.000007064 -0.000495942 2 6 -0.000260425 -0.000002682 0.000088975 3 6 -0.000639185 0.000051748 0.000954775 4 6 -0.000639340 -0.000053818 0.000954275 5 6 -0.000261441 0.000002564 0.000089576 6 6 0.000023165 -0.000005694 -0.000495173 7 1 -0.000250006 -0.000011739 0.000462326 8 1 0.000028817 -0.000001259 -0.000090750 9 1 -0.000013943 -0.000001180 -0.000007534 10 6 -0.001974653 0.000125657 0.003220155 11 6 -0.001974697 -0.000131284 0.003218212 12 1 -0.000014115 0.000001188 -0.000007418 13 1 0.000028684 0.000001481 -0.000090589 14 1 -0.000126384 0.000035642 0.000163215 15 1 -0.000126392 -0.000036039 0.000163265 16 1 -0.000250041 0.000010982 0.000462059 17 16 0.004467218 0.000002451 -0.005740158 18 8 0.000642180 0.000003522 -0.000526025 19 8 0.001316702 0.000001396 -0.002323244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740158 RMS 0.001278927 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004249150 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17563 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896375 0.728816 -0.442149 2 6 0 -1.859032 1.415559 0.074212 3 6 0 -0.707651 0.743291 0.699087 4 6 0 -0.707578 -0.744359 0.698098 5 6 0 -1.858810 -1.415918 0.072187 6 6 0 -2.896248 -0.728603 -0.443218 7 1 0 0.322738 2.559968 1.144531 8 1 0 -3.757313 1.229966 -0.883060 9 1 0 -1.837417 2.505757 0.064449 10 6 0 0.297739 1.480032 1.208592 11 6 0 0.297807 -1.481682 1.206761 12 1 0 -1.837013 -2.506096 0.060852 13 1 0 -3.757078 -1.229256 -0.884903 14 1 0 1.123854 -1.090567 1.786117 15 1 0 1.123851 1.088239 1.787389 16 1 0 0.322911 -2.561532 1.141311 17 16 0 1.884830 0.000328 -0.487107 18 8 0 3.111191 -0.001110 0.206403 19 8 0 1.394005 0.002824 -1.804329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346969 0.000000 3 C 2.468429 1.472444 0.000000 4 C 2.874237 2.525930 1.487650 0.000000 5 C 2.437410 2.831477 2.525936 1.472443 0.000000 6 C 1.457420 2.437413 2.874246 2.468426 1.346968 7 H 4.029064 2.686145 2.135518 3.489904 4.660122 8 H 1.089388 2.134077 3.469940 3.962183 3.393746 9 H 2.129684 1.090456 2.187561 3.498757 3.921741 10 C 3.673096 2.437753 1.346548 2.493829 3.785320 11 C 4.219953 3.785317 2.493829 1.346545 2.437740 12 H 3.440918 3.921740 3.498760 2.187561 1.090455 13 H 2.184236 3.393748 3.962193 3.469937 2.134077 14 H 4.943436 4.255455 2.810530 2.158191 3.455385 15 H 4.611100 3.455388 2.158191 2.810534 4.255465 16 H 4.868012 4.660132 3.489911 2.135524 2.686143 17 S 4.836594 4.041591 2.946185 2.946159 4.041460 18 O 6.086400 5.169869 3.921789 3.921376 5.169198 19 O 4.559601 4.013351 3.351469 3.352176 4.014343 6 7 8 9 10 6 C 0.000000 7 H 4.868010 0.000000 8 H 2.184236 4.746246 0.000000 9 H 3.440921 2.415737 2.492271 0.000000 10 C 4.219965 1.082123 4.569572 2.630602 0.000000 11 C 3.673084 4.042206 5.307012 4.665161 2.961715 12 H 2.129683 5.612833 4.305424 5.011854 4.665157 13 H 1.089388 5.926358 2.459222 4.305425 5.307024 14 H 4.611092 3.792074 6.027865 4.966569 2.761155 15 H 4.943452 1.794724 5.565711 3.707693 1.082113 16 H 4.029063 5.121501 5.926361 5.612848 4.042202 17 S 4.836525 3.413814 5.788139 4.520676 2.753866 18 O 6.086097 3.900600 7.062494 5.549167 3.333719 19 O 4.560031 4.047515 5.375006 4.494340 3.530105 11 12 13 14 15 11 C 0.000000 12 H 2.630586 0.000000 13 H 4.569559 2.492273 0.000000 14 H 1.082117 3.707693 5.565705 0.000000 15 H 2.761154 4.966577 6.027884 2.178806 0.000000 16 H 1.082123 2.415727 4.746242 1.794720 3.792063 17 S 2.753940 4.520457 5.788026 2.633758 2.633623 18 O 3.332858 5.548050 7.062040 2.762594 2.763281 19 O 3.531583 4.495894 5.375595 3.762950 3.761855 16 17 18 19 16 H 0.000000 17 S 3.413864 0.000000 18 O 3.899272 1.408872 0.000000 19 O 4.049687 1.405699 2.644199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080756 0.6663330 0.6356327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3625585210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 -0.000001 0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648466284747E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049276 0.000006757 -0.000504750 2 6 -0.000264054 0.000002325 0.000129807 3 6 -0.000666645 0.000039844 0.000976742 4 6 -0.000666845 -0.000041913 0.000976354 5 6 -0.000265030 -0.000002523 0.000130380 6 6 0.000048642 -0.000005438 -0.000504083 7 1 -0.000208518 -0.000019238 0.000400624 8 1 0.000032294 -0.000001397 -0.000092633 9 1 -0.000015524 -0.000000681 0.000000103 10 6 -0.001755319 0.000006008 0.002902292 11 6 -0.001755446 -0.000011183 0.002900766 12 1 -0.000015686 0.000000676 0.000000211 13 1 0.000032174 0.000001614 -0.000092495 14 1 -0.000121630 0.000042792 0.000163858 15 1 -0.000121633 -0.000043181 0.000163894 16 1 -0.000208562 0.000018571 0.000400415 17 16 0.003880306 0.000001835 -0.005127807 18 8 0.000604503 0.000003596 -0.000612629 19 8 0.001417697 0.000001537 -0.002211049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127807 RMS 0.001154653 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 = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003858221 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41990 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896034 0.728872 -0.444853 2 6 0 -1.860488 1.415597 0.074984 3 6 0 -0.711292 0.743395 0.704297 4 6 0 -0.711221 -0.744473 0.703306 5 6 0 -1.860271 -1.415957 0.072962 6 6 0 -2.895910 -0.728652 -0.445919 7 1 0 0.310827 2.560185 1.168100 8 1 0 -3.755309 1.229932 -0.889061 9 1 0 -1.838492 2.505768 0.064687 10 6 0 0.288945 1.479843 1.223359 11 6 0 0.289012 -1.481520 1.221520 12 1 0 -1.838098 -2.506108 0.061096 13 1 0 -3.755081 -1.229208 -0.890895 14 1 0 1.116743 -1.087236 1.796095 15 1 0 1.116740 1.084883 1.797369 16 1 0 0.310996 -2.561787 1.164867 17 16 0 1.892023 0.000332 -0.496814 18 8 0 3.113589 -0.001096 0.203840 19 8 0 1.399849 0.002831 -1.812938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468573 1.472597 0.000000 4 C 2.874443 2.526165 1.487868 0.000000 5 C 2.437464 2.831555 2.526170 1.472596 0.000000 6 C 1.457524 2.437466 2.874452 2.468569 1.346913 7 H 4.029799 2.686930 2.135548 3.490183 4.660761 8 H 1.089374 2.134057 3.470093 3.962371 3.393727 9 H 2.129644 1.090442 2.187611 3.498950 3.921795 10 C 3.673007 2.437818 1.346201 2.493666 3.785261 11 C 4.219852 3.785259 2.493667 1.346198 2.437807 12 H 3.440975 3.921794 3.498952 2.187611 1.090441 13 H 2.184260 3.393729 3.962379 3.470091 2.134058 14 H 4.941910 4.253269 2.808014 2.157110 3.455409 15 H 4.610494 3.455412 2.157110 2.808017 4.253278 16 H 4.868744 4.660769 3.490189 2.135555 2.686928 17 S 4.843445 4.051083 2.961766 2.961740 4.050954 18 O 6.088450 5.173497 3.928669 3.928263 5.172837 19 O 4.566552 4.023674 3.367762 3.368466 4.024668 6 7 8 9 10 6 C 0.000000 7 H 4.868743 0.000000 8 H 2.184260 4.747098 0.000000 9 H 3.440977 2.416620 2.492304 0.000000 10 C 4.219863 1.081975 4.569547 2.630786 0.000000 11 C 3.672995 4.042117 5.306888 4.665084 2.961364 12 H 2.129643 5.613436 4.305403 5.011878 4.665081 13 H 1.089374 5.927104 2.459141 4.305403 5.306899 14 H 4.610487 3.787817 6.026294 4.963957 2.757385 15 H 4.941924 1.794990 5.565501 3.708706 1.082001 16 H 4.029797 5.121972 5.927106 5.613449 4.042113 17 S 4.843378 3.438746 5.792938 4.528713 2.778095 18 O 6.088153 3.917325 7.063400 5.552193 3.348315 19 O 4.566984 4.075858 5.379124 4.503002 3.554542 11 12 13 14 15 11 C 0.000000 12 H 2.630772 0.000000 13 H 4.569535 2.492305 0.000000 14 H 1.082005 3.708707 5.565495 0.000000 15 H 2.757383 4.963963 6.026311 2.172119 0.000000 16 H 1.081975 2.416613 4.747094 1.794987 3.787807 17 S 2.778165 4.528500 5.792828 2.653544 2.653412 18 O 3.347472 5.551096 7.062955 2.775315 2.775985 19 O 3.556007 4.504562 5.379719 3.780676 3.779590 16 17 18 19 16 H 0.000000 17 S 3.438790 0.000000 18 O 3.916023 1.408241 0.000000 19 O 4.078012 1.405141 2.646566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955863 0.6632997 0.6344426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542101028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 -0.000001 0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.697796450828E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.28D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073967 0.000006958 -0.000508598 2 6 -0.000267239 0.000005283 0.000168961 3 6 -0.000678054 0.000030824 0.000983928 4 6 -0.000678291 -0.000032879 0.000983638 5 6 -0.000268186 -0.000005557 0.000169512 6 6 0.000073381 -0.000005685 -0.000508014 7 1 -0.000174300 -0.000022581 0.000345666 8 1 0.000035564 -0.000001562 -0.000093462 9 1 -0.000017453 -0.000000291 0.000007761 10 6 -0.001560551 -0.000069199 0.002604608 11 6 -0.001560749 0.000064445 0.002603418 12 1 -0.000017608 0.000000274 0.000007862 13 1 0.000035455 0.000001773 -0.000093346 14 1 -0.000115275 0.000045425 0.000160033 15 1 -0.000115274 -0.000045800 0.000160059 16 1 -0.000174352 0.000021993 0.000345504 17 16 0.003349026 0.000001274 -0.004564746 18 8 0.000569439 0.000003646 -0.000676155 19 8 0.001490500 0.000001658 -0.002096627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564746 RMS 0.001041953 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003486800 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.66417 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895530 0.728923 -0.447841 2 6 0 -1.862091 1.415658 0.076061 3 6 0 -0.715314 0.743469 0.710037 4 6 0 -0.715244 -0.744559 0.709045 5 6 0 -1.861879 -1.416020 0.074042 6 6 0 -2.895409 -0.728696 -0.448904 7 1 0 0.299823 2.559927 1.190483 8 1 0 -3.752938 1.229896 -0.895710 9 1 0 -1.839811 2.505805 0.065472 10 6 0 0.280341 1.479313 1.237927 11 6 0 0.280406 -1.481016 1.236082 12 1 0 -1.839427 -2.506146 0.061888 13 1 0 -3.752717 -1.229157 -0.897536 14 1 0 1.109286 -1.083621 1.806674 15 1 0 1.109284 1.081243 1.807949 16 1 0 0.299989 -2.561566 1.187238 17 16 0 1.898841 0.000334 -0.506317 18 8 0 3.116069 -0.001080 0.200784 19 8 0 1.406540 0.002838 -1.821905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468650 1.472706 0.000000 4 C 2.874575 2.526354 1.488028 0.000000 5 C 2.437534 2.831678 2.526359 1.472705 0.000000 6 C 1.457619 2.437536 2.874583 2.468647 1.346874 7 H 4.030752 2.687966 2.135616 3.490240 4.661282 8 H 1.089362 2.134045 3.470187 3.962486 3.393728 9 H 2.129634 1.090426 2.187644 3.499101 3.921896 10 C 3.673016 2.438032 1.345906 2.493293 3.785060 11 C 4.219715 3.785058 2.493294 1.345903 2.438021 12 H 3.441053 3.921895 3.499103 2.187644 1.090425 13 H 2.184279 3.393730 3.962494 3.470184 2.134045 14 H 4.940314 4.250941 2.805358 2.156076 3.455478 15 H 4.609907 3.455480 2.156075 2.805360 4.250948 16 H 4.869511 4.661289 3.490246 2.135622 2.687965 17 S 4.849768 4.060408 2.977511 2.977484 4.060282 18 O 6.090397 5.177333 3.936138 3.935740 5.176687 19 O 4.574173 4.035131 3.385488 3.386189 4.036129 6 7 8 9 10 6 C 0.000000 7 H 4.869511 0.000000 8 H 2.184279 4.748269 0.000000 9 H 3.441055 2.417977 2.492362 0.000000 10 C 4.219726 1.081831 4.569677 2.631232 0.000000 11 C 3.673005 4.041247 5.306736 4.664803 2.960330 12 H 2.129633 5.613842 4.305407 5.011952 4.664801 13 H 1.089362 5.927906 2.459054 4.305407 5.306747 14 H 4.609901 3.782904 6.024654 4.961143 2.753044 15 H 4.940326 1.795271 5.565345 3.709820 1.081911 16 H 4.030749 5.121495 5.927906 5.613854 4.041245 17 S 4.849702 3.462298 5.797073 4.536722 2.801662 18 O 6.090105 3.933129 7.064054 5.555495 3.362823 19 O 4.574608 4.103414 5.383654 4.512852 3.579228 11 12 13 14 15 11 C 0.000000 12 H 2.631219 0.000000 13 H 4.569665 2.492363 0.000000 14 H 1.081915 3.709820 5.565340 0.000000 15 H 2.753042 4.961147 6.024670 2.164864 0.000000 16 H 1.081831 2.417971 4.748265 1.795268 3.782895 17 S 2.801729 4.536513 5.796965 2.673627 2.673498 18 O 3.361999 5.554421 7.063618 2.788898 2.789549 19 O 3.580682 4.514419 5.384255 3.799386 3.798309 16 17 18 19 16 H 0.000000 17 S 3.462339 0.000000 18 O 3.931856 1.407707 0.000000 19 O 4.105553 1.404684 2.648353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7832267 0.6602404 0.6332603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457014770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 -0.000001 0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742616243144E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.28D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096561 0.000007491 -0.000506610 2 6 -0.000269274 0.000006084 0.000203988 3 6 -0.000675517 0.000023971 0.000977064 4 6 -0.000675784 -0.000026002 0.000976852 5 6 -0.000270197 -0.000006425 0.000204525 6 6 0.000096013 -0.000006266 -0.000506095 7 1 -0.000146814 -0.000022976 0.000297654 8 1 0.000038454 -0.000001726 -0.000093089 9 1 -0.000019485 -0.000000055 0.000014948 10 6 -0.001390163 -0.000109060 0.002331124 11 6 -0.001390423 0.000104701 0.002330207 12 1 -0.000019633 0.000000026 0.000015044 13 1 0.000038354 0.000001932 -0.000092989 14 1 -0.000107968 0.000044438 0.000153182 15 1 -0.000107962 -0.000044796 0.000153198 16 1 -0.000146871 0.000022459 0.000297529 17 16 0.002878652 0.000000767 -0.004057766 18 8 0.000535858 0.000003673 -0.000717276 19 8 0.001536200 0.000001763 -0.001981490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057766 RMS 0.000941194 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003160038 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.90845 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894854 0.728969 -0.451096 2 6 0 -1.863842 1.415733 0.077460 3 6 0 -0.719665 0.743521 0.716265 4 6 0 -0.719597 -0.744625 0.715272 5 6 0 -1.863636 -1.416098 0.075445 6 6 0 -2.894737 -0.728734 -0.452156 7 1 0 0.289574 2.559355 1.211675 8 1 0 -3.750194 1.229859 -0.902972 9 1 0 -1.841404 2.505861 0.066856 10 6 0 0.271909 1.478567 1.252243 11 6 0 0.271972 -1.480297 1.250393 12 1 0 -1.841030 -2.506204 0.063279 13 1 0 -3.749980 -1.229104 -0.904791 14 1 0 1.101585 -1.079914 1.817686 15 1 0 1.101584 1.077510 1.818962 16 1 0 0.289735 -2.561030 1.208420 17 16 0 1.905274 0.000335 -0.515598 18 8 0 3.118621 -0.001062 0.197274 19 8 0 1.414050 0.002847 -1.831202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346849 0.000000 3 C 2.468682 1.472781 0.000000 4 C 2.874655 2.526509 1.488146 0.000000 5 C 2.437615 2.831832 2.526514 1.472780 0.000000 6 C 1.457704 2.437617 2.874662 2.468679 1.346848 7 H 4.031836 2.689148 2.135708 3.490146 4.661712 8 H 1.089353 2.134038 3.470240 3.962553 3.393743 9 H 2.129642 1.090410 2.187664 3.499221 3.922031 10 C 3.673098 2.438339 1.345654 2.492790 3.784771 11 C 4.219563 3.784768 2.492790 1.345651 2.438329 12 H 3.441144 3.922030 3.499223 2.187663 1.090409 13 H 2.184292 3.393744 3.962560 3.470237 2.134039 14 H 4.938720 4.248577 2.802676 2.155096 3.455569 15 H 4.609355 3.455572 2.155095 2.802678 4.248583 16 H 4.870287 4.661717 3.490151 2.135714 2.689146 17 S 4.855543 4.069559 2.993345 2.993318 4.069435 18 O 6.092226 5.181371 3.944134 3.943745 5.180739 19 O 4.582423 4.047693 3.404545 3.405245 4.048696 6 7 8 9 10 6 C 0.000000 7 H 4.870287 0.000000 8 H 2.184292 4.749633 0.000000 9 H 3.441146 2.419615 2.492434 0.000000 10 C 4.219574 1.081693 4.569915 2.631837 0.000000 11 C 3.673087 4.039876 5.306576 4.664394 2.958865 12 H 2.129641 5.614105 4.305429 5.012066 4.664391 13 H 1.089353 5.928731 2.458965 4.305430 5.306587 14 H 4.609349 3.777684 6.023022 4.958263 2.748439 15 H 4.938732 1.795556 5.565239 3.710961 1.081839 16 H 4.031833 5.120386 5.928730 5.614116 4.039874 17 S 4.855478 3.484615 5.800527 4.544722 2.824591 18 O 6.091941 3.948196 7.064442 5.559093 3.377282 19 O 4.582862 4.130288 5.388562 4.523901 3.604146 11 12 13 14 15 11 C 0.000000 12 H 2.631825 0.000000 13 H 4.569903 2.492435 0.000000 14 H 1.081844 3.710961 5.565233 0.000000 15 H 2.748437 4.958267 6.023037 2.157425 0.000000 16 H 1.081693 2.419610 4.749630 1.795553 3.777676 17 S 2.824654 4.544517 5.800422 2.693896 2.693770 18 O 3.376478 5.558043 7.064016 2.803229 2.803860 19 O 3.605591 4.525478 5.389170 3.818952 3.817883 16 17 18 19 16 H 0.000000 17 S 3.484651 0.000000 18 O 3.946954 1.407267 0.000000 19 O 4.132414 1.404322 2.649583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709806 0.6571686 0.6320812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369077343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 -0.000001 0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783412324085E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.10D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115903 0.000008244 -0.000498241 2 6 -0.000269559 0.000005091 0.000232724 3 6 -0.000661820 0.000018745 0.000957764 4 6 -0.000662109 -0.000020736 0.000957623 5 6 -0.000270464 -0.000005489 0.000233250 6 6 0.000115389 -0.000007069 -0.000497781 7 1 -0.000125092 -0.000021495 0.000256340 8 1 0.000040807 -0.000001880 -0.000091455 9 1 -0.000021374 0.000000015 0.000021195 10 6 -0.001242581 -0.000123435 0.002083988 11 6 -0.001242899 0.000119435 0.002083292 12 1 -0.000021518 -0.000000053 0.000021285 13 1 0.000040713 0.000002079 -0.000091367 14 1 -0.000100275 0.000040976 0.000144578 15 1 -0.000100266 -0.000041315 0.000144589 16 1 -0.000125155 0.000021039 0.000256246 17 16 0.002470641 0.000000314 -0.003609583 18 8 0.000502741 0.000003677 -0.000737541 19 8 0.001556918 0.000001857 -0.001866905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609583 RMS 0.000852038 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002903890 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.15273 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894006 0.729012 -0.454591 2 6 0 -1.865736 1.415816 0.079181 3 6 0 -0.724290 0.743557 0.722925 4 6 0 -0.724224 -0.744675 0.721932 5 6 0 -1.865536 -1.416183 0.077170 6 6 0 -2.893893 -0.728769 -0.455648 7 1 0 0.279926 2.558603 1.231709 8 1 0 -3.747089 1.229824 -0.910782 9 1 0 -1.843282 2.505929 0.068852 10 6 0 0.263631 1.477714 1.266273 11 6 0 0.263691 -1.479472 1.264418 12 1 0 -1.842920 -2.506277 0.065283 13 1 0 -3.746881 -1.229052 -0.912594 14 1 0 1.093720 -1.076282 1.828998 15 1 0 1.093720 1.073851 1.830273 16 1 0 0.280082 -2.560313 1.228445 17 16 0 1.911331 0.000336 -0.524654 18 8 0 3.121233 -0.001042 0.193365 19 8 0 1.422329 0.002857 -1.840795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346831 0.000000 3 C 2.468689 1.472833 0.000000 4 C 2.874702 2.526638 1.488232 0.000000 5 C 2.437700 2.832000 2.526642 1.472832 0.000000 6 C 1.457781 2.437702 2.874709 2.468686 1.346830 7 H 4.032972 2.690381 2.135815 3.489962 4.662070 8 H 1.089345 2.134036 3.470269 3.962589 3.393766 9 H 2.129660 1.090394 2.187673 3.499319 3.922185 10 C 3.673227 2.438692 1.345437 2.492223 3.784436 11 C 4.219413 3.784434 2.492223 1.345435 2.438683 12 H 3.441241 3.922184 3.499320 2.187672 1.090393 13 H 2.184302 3.393767 3.962596 3.470267 2.134036 14 H 4.937188 4.246268 2.800066 2.154177 3.455666 15 H 4.608848 3.455668 2.154176 2.800067 4.246273 16 H 4.871047 4.662075 3.489967 2.135820 2.690380 17 S 4.860776 4.078533 3.009208 3.009181 4.078411 18 O 6.093926 5.185594 3.952583 3.952204 5.184977 19 O 4.591254 4.061297 3.424802 3.425502 4.062304 6 7 8 9 10 6 C 0.000000 7 H 4.871048 0.000000 8 H 2.184302 4.751081 0.000000 9 H 3.441243 2.421368 2.492510 0.000000 10 C 4.219423 1.081564 4.570217 2.632513 0.000000 11 C 3.673217 4.038239 5.306424 4.663918 2.957186 12 H 2.129659 5.614270 4.305463 5.012207 4.663916 13 H 1.089345 5.929548 2.458878 4.305464 5.306435 14 H 4.608842 3.772453 6.021457 4.955435 2.743830 15 H 4.937198 1.795836 5.565172 3.712066 1.081781 16 H 4.032969 5.118917 5.929548 5.614280 4.038237 17 S 4.860713 3.505855 5.803313 4.552732 2.846925 18 O 6.093648 3.962697 7.064560 5.562986 3.391717 19 O 4.591697 4.156585 5.393816 4.536114 3.629277 11 12 13 14 15 11 C 0.000000 12 H 2.632502 0.000000 13 H 4.570206 2.492511 0.000000 14 H 1.081785 3.712065 5.565167 0.000000 15 H 2.743829 4.955438 6.021470 2.150134 0.000000 16 H 1.081564 2.421364 4.751077 1.795833 3.772446 17 S 2.846985 4.552530 5.803211 2.714271 2.714149 18 O 3.390937 5.561962 7.064145 2.818199 2.818807 19 O 3.630714 4.537702 5.394431 3.839258 3.838196 16 17 18 19 16 H 0.000000 17 S 3.505888 0.000000 18 O 3.961489 1.406917 0.000000 19 O 4.158701 1.404050 2.650301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588389 0.6540954 0.6309012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1278444438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 -0.000001 0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820633069367E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131162 0.000009127 -0.000483426 2 6 -0.000267661 0.000002892 0.000253707 3 6 -0.000639899 0.000014746 0.000928121 4 6 -0.000640206 -0.000016684 0.000928044 5 6 -0.000268551 -0.000003334 0.000254222 6 6 0.000130673 -0.000008009 -0.000483008 7 1 -0.000108020 -0.000019013 0.000221212 8 1 0.000042495 -0.000002016 -0.000088602 9 1 -0.000022912 -0.000000070 0.000026148 10 6 -0.001115471 -0.000121448 0.001863778 11 6 -0.001115842 0.000117773 0.001863260 12 1 -0.000023053 0.000000024 0.000026235 13 1 0.000042407 0.000002206 -0.000088525 14 1 -0.000092649 0.000036150 0.000135240 15 1 -0.000092637 -0.000036469 0.000135247 16 1 -0.000108090 0.000018609 0.000221144 17 16 0.002123441 -0.000000090 -0.003219600 18 8 0.000469316 0.000003665 -0.000739163 19 8 0.001555497 0.000001942 -0.001754034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219600 RMS 0.000773665 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 = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747817 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.39702 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892997 0.729050 -0.458282 2 6 0 -1.867760 1.415899 0.081205 3 6 0 -0.729139 0.743581 0.729954 4 6 0 -0.729075 -0.744714 0.728960 5 6 0 -1.867567 -1.416270 0.079198 6 6 0 -2.892887 -0.728798 -0.459335 7 1 0 0.270744 2.557775 1.250650 8 1 0 -3.743649 1.229793 -0.919051 9 1 0 -1.845439 2.506005 0.071430 10 6 0 0.255484 1.476837 1.280001 11 6 0 0.255541 -1.478622 1.278143 12 1 0 -1.845090 -2.506357 0.067869 13 1 0 -3.743449 -1.229003 -0.920856 14 1 0 1.085748 -1.072846 1.840508 15 1 0 1.085750 1.070387 1.841784 16 1 0 0.270893 -2.559519 1.247380 17 16 0 1.917036 0.000335 -0.533497 18 8 0 3.123883 -0.001021 0.189124 19 8 0 1.431309 0.002868 -1.850646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468683 1.472869 0.000000 4 C 2.874731 2.526744 1.488296 0.000000 5 C 2.437783 2.832169 2.526748 1.472868 0.000000 6 C 1.457848 2.437785 2.874738 2.468680 1.346817 7 H 4.034097 2.691595 2.135928 3.489733 4.662371 8 H 1.089339 2.134035 3.470286 3.962609 3.393793 9 H 2.129682 1.090379 2.187674 3.499399 3.922345 10 C 3.673383 2.439055 1.345250 2.491644 3.784090 11 C 4.219275 3.784087 2.491645 1.345248 2.439046 12 H 3.441337 3.922344 3.499400 2.187674 1.090378 13 H 2.184310 3.393794 3.962615 3.470284 2.134036 14 H 4.935755 4.244079 2.797598 2.153322 3.455752 15 H 4.608388 3.455754 2.153320 2.797599 4.244084 16 H 4.871772 4.662376 3.489737 2.135934 2.691594 17 S 4.865502 4.087342 3.025056 3.025029 4.087222 18 O 6.095488 5.189972 3.961401 3.961033 5.189372 19 O 4.600613 4.075851 3.446111 3.446811 4.076865 6 7 8 9 10 6 C 0.000000 7 H 4.871773 0.000000 8 H 2.184310 4.752524 0.000000 9 H 3.441339 2.423112 2.492583 0.000000 10 C 4.219284 1.081444 4.570549 2.633193 0.000000 11 C 3.673373 4.036519 5.306288 4.663425 2.955459 12 H 2.129681 5.614371 4.305503 5.012364 4.663423 13 H 1.089339 5.930334 2.458796 4.305503 5.306298 14 H 4.608383 3.767436 6.019999 4.952744 2.739414 15 H 4.935764 1.796106 5.565133 3.713088 1.081732 16 H 4.034095 5.117295 5.930333 5.614380 4.036517 17 S 4.865439 3.526182 5.805478 4.560761 2.868726 18 O 6.095218 3.976767 7.064414 5.567153 3.406140 19 O 4.601060 4.182403 5.399389 4.549412 3.654599 11 12 13 14 15 11 C 0.000000 12 H 2.633184 0.000000 13 H 4.570539 2.492584 0.000000 14 H 1.081736 3.713087 5.565129 0.000000 15 H 2.739413 4.952746 6.020010 2.143233 0.000000 16 H 1.081444 2.423109 4.752521 1.796103 3.767429 17 S 2.868784 4.560564 5.805377 2.734713 2.734594 18 O 3.405385 5.566157 7.064010 2.833702 2.834287 19 O 3.656031 4.551011 5.400012 3.860206 3.859150 16 17 18 19 16 H 0.000000 17 S 3.526211 0.000000 18 O 3.975597 1.406649 0.000000 19 O 4.184514 1.403858 2.650562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7468000 0.6510292 0.6297166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8186537767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000328 -0.000001 0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854679846407E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141856 0.000010034 -0.000462628 2 6 -0.000263348 0.000000099 0.000266397 3 6 -0.000612411 0.000011692 0.000890396 4 6 -0.000612732 -0.000013570 0.000890369 5 6 -0.000264225 -0.000000571 0.000266906 6 6 0.000141390 -0.000008979 -0.000462247 7 1 -0.000094550 -0.000016174 0.000191630 8 1 0.000043444 -0.000002130 -0.000084670 9 1 -0.000023959 -0.000000273 0.000029630 10 6 -0.001006247 -0.000110483 0.001669794 11 6 -0.001006671 0.000107100 0.001669429 12 1 -0.000024096 0.000000222 0.000029713 13 1 0.000043361 0.000002311 -0.000084602 14 1 -0.000085422 0.000030873 0.000125892 15 1 -0.000085405 -0.000031174 0.000125896 16 1 -0.000094625 0.000015816 0.000191583 17 16 0.001833217 -0.000000445 -0.002884714 18 8 0.000435188 0.000003632 -0.000724773 19 8 0.001535235 0.000002019 -0.001644000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884714 RMS 0.000704973 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713930 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.64132 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891844 0.729084 -0.462118 2 6 0 -1.869898 1.415977 0.083497 3 6 0 -0.734163 0.743597 0.737281 4 6 0 -0.734102 -0.744746 0.736288 5 6 0 -1.869712 -1.416352 0.081494 6 6 0 -2.891738 -0.728824 -0.463169 7 1 0 0.261911 2.556943 1.268593 8 1 0 -3.739917 1.229765 -0.927671 9 1 0 -1.847851 2.506083 0.074525 10 6 0 0.247445 1.475991 1.293431 11 6 0 0.247499 -1.477804 1.291571 12 1 0 -1.847516 -2.506440 0.070972 13 1 0 -3.739724 -1.228956 -0.929469 14 1 0 1.077704 -1.069678 1.852154 15 1 0 1.077708 1.067190 1.853429 16 1 0 0.262052 -2.558721 1.265318 17 16 0 1.922431 0.000333 -0.542152 18 8 0 3.126545 -0.000998 0.184631 19 8 0 1.440917 0.002881 -1.860717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468675 1.472895 0.000000 4 C 2.874752 2.526834 1.488343 0.000000 5 C 2.437860 2.832329 2.526837 1.472894 0.000000 6 C 1.457908 2.437862 2.874758 2.468672 1.346808 7 H 4.035170 2.692743 2.136043 3.489490 4.662627 8 H 1.089334 2.134036 3.470300 3.962622 3.393821 9 H 2.129702 1.090366 2.187671 3.499465 3.922502 10 C 3.673549 2.439402 1.345087 2.491088 3.783754 11 C 4.219153 3.783752 2.491088 1.345085 2.439394 12 H 3.441427 3.922501 3.499467 2.187670 1.090365 13 H 2.184317 3.393821 3.962628 3.470298 2.134036 14 H 4.934441 4.242049 2.795312 2.152529 3.455818 15 H 4.607973 3.455820 2.152528 2.795313 4.242053 16 H 4.872448 4.662631 3.489494 2.136048 2.692742 17 S 4.869777 4.096003 3.040869 3.040842 4.095885 18 O 6.096910 5.194467 3.970505 3.970149 5.193885 19 O 4.610452 4.091247 3.468318 3.469019 4.092269 6 7 8 9 10 6 C 0.000000 7 H 4.872449 0.000000 8 H 2.184317 4.753904 0.000000 9 H 3.441429 2.424764 2.492648 0.000000 10 C 4.219162 1.081334 4.570884 2.633836 0.000000 11 C 3.673540 4.034838 5.306171 4.662945 2.953796 12 H 2.129701 5.614430 4.305543 5.012525 4.662943 13 H 1.089334 5.931070 2.458722 4.305544 5.306180 14 H 4.607968 3.762771 6.018666 4.950243 2.735313 15 H 4.934450 1.796364 5.565111 3.714002 1.081689 16 H 4.035168 5.115665 5.931069 5.614438 4.034837 17 S 4.869716 3.545756 5.807092 4.568819 2.890071 18 O 6.096647 3.990510 7.064014 5.571553 3.420549 19 O 4.610904 4.207834 5.405263 4.563680 3.680092 11 12 13 14 15 11 C 0.000000 12 H 2.633827 0.000000 13 H 4.570875 2.492649 0.000000 14 H 1.081693 3.714001 5.565106 0.000000 15 H 2.735311 4.950245 6.018676 2.136869 0.000000 16 H 1.081334 2.424762 4.753901 1.796361 3.762765 17 S 2.890125 4.568625 5.806993 2.755211 2.755096 18 O 3.419821 5.570587 7.063622 2.849642 2.850202 19 O 3.681521 4.565294 5.405894 3.881716 3.880665 16 17 18 19 16 H 0.000000 17 S 3.545781 0.000000 18 O 3.989380 1.406452 0.000000 19 O 4.209944 1.403736 2.650435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348670 0.6479754 0.6285245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5095534618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000321 -0.000001 0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885904507311E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147903 0.000010880 -0.000436766 2 6 -0.000256619 -0.000002786 0.000271130 3 6 -0.000581518 0.000009391 0.000846813 4 6 -0.000581851 -0.000011198 0.000846831 5 6 -0.000257483 0.000002297 0.000271633 6 6 0.000147454 -0.000009893 -0.000436412 7 1 -0.000083806 -0.000013402 0.000166897 8 1 0.000043633 -0.000002219 -0.000079864 9 1 -0.000024453 -0.000000545 0.000031641 10 6 -0.000912416 -0.000095820 0.001500391 11 6 -0.000912891 0.000092697 0.001500158 12 1 -0.000024587 0.000000492 0.000031721 13 1 0.000043553 0.000002389 -0.000079802 14 1 -0.000078803 0.000025770 0.000116993 15 1 -0.000078782 -0.000026053 0.000116992 16 1 -0.000083886 0.000013082 0.000166868 17 16 0.001594588 -0.000000761 -0.002600082 18 8 0.000400293 0.000003586 -0.000697278 19 8 0.001499670 0.000002093 -0.001537863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600082 RMS 0.000644757 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 = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805142 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.88563 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890572 0.729114 -0.466044 2 6 0 -1.872130 1.416047 0.086013 3 6 0 -0.739323 0.743607 0.744840 4 6 0 -0.739266 -0.744772 0.743847 5 6 0 -1.871951 -1.416427 0.084014 6 6 0 -2.890471 -0.728845 -0.467092 7 1 0 0.253334 2.556151 1.285648 8 1 0 -3.735947 1.229742 -0.936527 9 1 0 -1.850481 2.506158 0.078045 10 6 0 0.239493 1.475209 1.306582 11 6 0 0.239542 -1.477050 1.304720 12 1 0 -1.850160 -2.506522 0.074500 13 1 0 -3.735761 -1.228914 -0.938319 14 1 0 1.069599 -1.066810 1.863904 15 1 0 1.069606 1.064293 1.865178 16 1 0 0.253466 -2.557961 1.282370 17 16 0 1.927565 0.000330 -0.550656 18 8 0 3.129193 -0.000974 0.179966 19 8 0 1.451073 0.002896 -1.870976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468668 1.472915 0.000000 4 C 2.874769 2.526909 1.488380 0.000000 5 C 2.437930 2.832475 2.526912 1.472914 0.000000 6 C 1.457960 2.437931 2.874775 2.468666 1.346799 7 H 4.036166 2.693800 2.136155 3.489254 4.662846 8 H 1.089330 2.134037 3.470314 3.962633 3.393847 9 H 2.129720 1.090355 2.187664 3.499521 3.922649 10 C 3.673713 2.439721 1.344945 2.490574 3.783441 11 C 4.219050 3.783439 2.490574 1.344943 2.439713 12 H 3.441510 3.922648 3.499522 2.187664 1.090354 13 H 2.184322 3.393847 3.962639 3.470312 2.134037 14 H 4.933250 4.240194 2.793226 2.151796 3.455858 15 H 4.607597 3.455860 2.151795 2.793226 4.240197 16 H 4.873068 4.662850 3.489258 2.136159 2.693799 17 S 4.873677 4.104544 3.056643 3.056616 4.104428 18 O 6.098190 5.199039 3.979812 3.979468 5.198476 19 O 4.620726 4.107369 3.491272 3.491975 4.108400 6 7 8 9 10 6 C 0.000000 7 H 4.873069 0.000000 8 H 2.184322 4.755185 0.000000 9 H 3.441511 2.426282 2.492704 0.000000 10 C 4.219058 1.081233 4.571205 2.634417 0.000000 11 C 3.673705 4.033269 5.306074 4.662497 2.952260 12 H 2.129719 5.614465 4.305582 5.012682 4.662495 13 H 1.089330 5.931748 2.458657 4.305583 5.306082 14 H 4.607593 3.758526 6.017461 4.947956 2.731583 15 H 4.933258 1.796606 5.565093 3.714799 1.081651 16 H 4.036164 5.114113 5.931747 5.614473 4.033267 17 S 4.873617 3.564727 5.808246 4.576907 2.911047 18 O 6.097936 4.003995 7.063381 5.576132 3.434931 19 O 4.621183 4.232961 5.411425 4.578784 3.705740 11 12 13 14 15 11 C 0.000000 12 H 2.634408 0.000000 13 H 4.571196 2.492705 0.000000 14 H 1.081655 3.714798 5.565089 0.000000 15 H 2.731582 4.947957 6.017470 2.131103 0.000000 16 H 1.081232 2.426281 4.755183 1.796604 3.758520 17 S 2.911098 4.576716 5.808148 2.775787 2.775674 18 O 3.434233 5.575199 7.063002 2.865934 2.866467 19 O 3.707168 4.580414 5.412065 3.903731 3.902682 16 17 18 19 16 H 0.000000 17 S 3.564750 0.000000 18 O 4.002909 1.406314 0.000000 19 O 4.235073 1.403672 2.649993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230452 0.6449362 0.6273220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2007733814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 -0.000001 0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914611936219E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149547 0.000011566 -0.000407060 2 6 -0.000247666 -0.000005419 0.000268932 3 6 -0.000548901 0.000007688 0.000799440 4 6 -0.000549243 -0.000009417 0.000799498 5 6 -0.000248518 0.000004924 0.000269429 6 6 0.000149115 -0.000010651 -0.000406730 7 1 -0.000075115 -0.000010928 0.000146316 8 1 0.000043099 -0.000002280 -0.000074426 9 1 -0.000024404 -0.000000836 0.000032325 10 6 -0.000831715 -0.000080733 0.001353300 11 6 -0.000832240 0.000077841 0.001353184 12 1 -0.000024535 0.000000781 0.000032403 13 1 0.000043022 0.000002439 -0.000074370 14 1 -0.000072889 0.000021193 0.000108787 15 1 -0.000072863 -0.000021460 0.000108782 16 1 -0.000075201 0.000010640 0.000146304 17 16 0.001401224 -0.000001046 -0.002359846 18 8 0.000364888 0.000003531 -0.000659678 19 8 0.001452397 0.000002166 -0.001436590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359846 RMS 0.000591852 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996995 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 5.12995 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889211 0.729141 -0.470005 2 6 0 -1.874435 1.416109 0.088704 3 6 0 -0.744585 0.743613 0.752567 4 6 0 -0.744531 -0.744795 0.751575 5 6 0 -1.874265 -1.416494 0.086710 6 6 0 -2.889113 -0.728863 -0.471049 7 1 0 0.244942 2.555420 1.301935 8 1 0 -3.731795 1.229723 -0.945506 9 1 0 -1.853284 2.506228 0.081887 10 6 0 0.231602 1.474504 1.319484 11 6 0 0.231645 -1.476372 1.317621 12 1 0 -1.852977 -2.506599 0.078352 13 1 0 -3.731618 -1.228875 -0.947291 14 1 0 1.061431 -1.064242 1.875749 15 1 0 1.061441 1.061694 1.877022 16 1 0 0.245063 -2.557262 1.298655 17 16 0 1.932495 0.000325 -0.559051 18 8 0 3.131797 -0.000948 0.175211 19 8 0 1.461700 0.002913 -1.881393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468666 1.472932 0.000000 4 C 2.874786 2.526972 1.488408 0.000000 5 C 2.437990 2.832604 2.526975 1.472930 0.000000 6 C 1.458005 2.437992 2.874791 2.468663 1.346792 7 H 4.037075 2.694757 2.136262 3.489035 4.663036 8 H 1.089327 2.134038 3.470329 3.962645 3.393870 9 H 2.129734 1.090346 2.187656 3.499567 3.922781 10 C 3.673868 2.440004 1.344819 2.490109 3.783157 11 C 4.218962 3.783155 2.490109 1.344818 2.439997 12 H 3.441582 3.922780 3.499568 2.187656 1.090345 13 H 2.184326 3.393870 3.962649 3.470327 2.134038 14 H 4.932175 4.238511 2.791338 2.151118 3.455872 15 H 4.607252 3.455873 2.151117 2.791338 4.238514 16 H 4.873631 4.663040 3.489039 2.136266 2.694757 17 S 4.877289 4.112998 3.072390 3.072363 4.112883 18 O 6.099333 5.203642 3.989241 3.988912 5.203100 19 O 4.631398 4.124100 3.514836 3.515543 4.125143 6 7 8 9 10 6 C 0.000000 7 H 4.873632 0.000000 8 H 2.184327 4.756354 0.000000 9 H 3.441584 2.427651 2.492751 0.000000 10 C 4.218969 1.081140 4.571500 2.634929 0.000000 11 C 3.673860 4.031845 5.305993 4.662090 2.950878 12 H 2.129733 5.614486 4.305617 5.012828 4.662088 13 H 1.089326 5.932363 2.458599 4.305618 5.306000 14 H 4.607248 3.754713 6.016375 4.945883 2.728237 15 H 4.932182 1.796834 5.565071 3.715482 1.081616 16 H 4.037073 5.112683 5.932362 5.614492 4.031843 17 S 4.877230 3.583240 5.809041 4.585027 2.931746 18 O 6.099088 4.017269 7.062539 5.580830 3.449268 19 O 4.631862 4.257859 5.417872 4.594581 3.731532 11 12 13 14 15 11 C 0.000000 12 H 2.634921 0.000000 13 H 4.571492 2.492751 0.000000 14 H 1.081620 3.715481 5.565067 0.000000 15 H 2.728236 4.945884 6.016383 2.125937 0.000000 16 H 1.081140 2.427650 4.756352 1.796831 3.754708 17 S 2.931796 4.584839 5.808945 2.796481 2.796372 18 O 3.448602 5.579932 7.062172 2.882506 2.883009 19 O 3.732962 4.596230 5.418524 3.926213 3.925164 16 17 18 19 16 H 0.000000 17 S 3.583260 0.000000 18 O 4.016230 1.406224 0.000000 19 O 4.259977 1.403653 2.649312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113401 0.6419115 0.6261065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925063443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 -0.000001 0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941066153837E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147302 0.000012024 -0.000374872 2 6 -0.000236862 -0.000007608 0.000261227 3 6 -0.000515805 0.000006462 0.000750140 4 6 -0.000516155 -0.000008112 0.000750233 5 6 -0.000237703 0.000007117 0.000261717 6 6 0.000146885 -0.000011183 -0.000374558 7 1 -0.000067986 -0.000008842 0.000129221 8 1 0.000041923 -0.000002309 -0.000068611 9 1 -0.000023871 -0.000001100 0.000031919 10 6 -0.000762168 -0.000066945 0.001225943 11 6 -0.000762741 0.000064256 0.001225936 12 1 -0.000024001 0.000001047 0.000031996 13 1 0.000041849 0.000002456 -0.000068559 14 1 -0.000067695 0.000017281 0.000101370 15 1 -0.000067665 -0.000017533 0.000101360 16 1 -0.000068076 0.000008581 0.000129223 17 16 0.001246387 -0.000001300 -0.002157717 18 8 0.000329454 0.000003470 -0.000614972 19 8 0.001396929 0.000002237 -0.001340996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157717 RMS 0.000545218 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248257 at pt 72 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 5.37427 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887790 0.729166 -0.473946 2 6 0 -1.876793 1.416162 0.091520 3 6 0 -0.749921 0.743614 0.760404 4 6 0 -0.749870 -0.744814 0.759413 5 6 0 -1.876632 -1.416552 0.089531 6 6 0 -2.887697 -0.728879 -0.474987 7 1 0 0.236674 2.554758 1.317571 8 1 0 -3.727523 1.229707 -0.954498 9 1 0 -1.856211 2.506291 0.085946 10 6 0 0.223750 1.473879 1.332170 11 6 0 0.223787 -1.475775 1.330308 12 1 0 -1.855921 -2.506669 0.082421 13 1 0 -3.727354 -1.228840 -0.956276 14 1 0 1.053185 -1.061955 1.887697 15 1 0 1.053200 1.059377 1.888969 16 1 0 0.236784 -2.556633 1.314292 17 16 0 1.937280 0.000319 -0.567381 18 8 0 3.134329 -0.000920 0.170443 19 8 0 1.472729 0.002931 -1.891944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468666 1.472946 0.000000 4 C 2.874803 2.527025 1.488429 0.000000 5 C 2.438043 2.832715 2.527028 1.472945 0.000000 6 C 1.458045 2.438044 2.874807 2.468664 1.346784 7 H 4.037895 2.695617 2.136363 3.488837 4.663202 8 H 1.089323 2.134038 3.470345 3.962656 3.393889 9 H 2.129743 1.090337 2.187648 3.499605 3.922898 10 C 3.674008 2.440252 1.344707 2.489696 3.782902 11 C 4.218887 3.782900 2.489696 1.344706 2.440245 12 H 3.441645 3.922897 3.499606 2.187647 1.090336 13 H 2.184330 3.393890 3.962661 3.470343 2.134039 14 H 4.931202 4.236991 2.789635 2.150491 3.455860 15 H 4.606930 3.455862 2.150490 2.789635 4.236994 16 H 4.874139 4.663205 3.488841 2.136367 2.695617 17 S 4.880702 4.121398 3.088131 3.088104 4.121284 18 O 6.100343 5.208234 3.998723 3.998409 5.207715 19 O 4.642441 4.141334 3.538889 3.539600 4.142390 6 7 8 9 10 6 C 0.000000 7 H 4.874139 0.000000 8 H 2.184330 4.757407 0.000000 9 H 3.441647 2.428872 2.492789 0.000000 10 C 4.218894 1.081055 4.571764 2.635373 0.000000 11 C 3.674000 4.030574 5.305924 4.661725 2.949655 12 H 2.129742 5.614498 4.305648 5.012961 4.661723 13 H 1.089323 5.932918 2.458548 4.305648 5.305931 14 H 4.606926 3.751313 6.015394 4.944014 2.725258 15 H 4.931208 1.797046 5.565036 3.716063 1.081584 16 H 4.037894 5.111392 5.932918 5.614505 4.030573 17 S 4.880643 3.601425 5.809583 4.593181 2.952264 18 O 6.100108 4.030359 7.061512 5.585584 3.463541 19 O 4.642912 4.282597 5.424611 4.610933 3.757465 11 12 13 14 15 11 C 0.000000 12 H 2.635365 0.000000 13 H 4.571757 2.492790 0.000000 14 H 1.081587 3.716062 5.565033 0.000000 15 H 2.725257 4.944015 6.015401 2.121333 0.000000 16 H 1.081054 2.428872 4.757405 1.797044 3.751309 17 S 2.952311 4.592995 5.809488 2.817350 2.817243 18 O 3.462909 5.584722 7.061160 2.899296 2.899769 19 O 3.758901 4.612604 5.425274 3.949137 3.948086 16 17 18 19 16 H 0.000000 17 S 3.601442 0.000000 18 O 4.029371 1.406170 0.000000 19 O 4.284726 1.403667 2.648466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997564 0.6388994 0.6248752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5848861047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000313 -0.000001 0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965498063067E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141870 0.000012223 -0.000341555 2 6 -0.000224717 -0.000009282 0.000249598 3 6 -0.000483150 0.000005616 0.000700533 4 6 -0.000483508 -0.000007189 0.000700656 5 6 -0.000225542 0.000008807 0.000250083 6 6 0.000141465 -0.000011457 -0.000341255 7 1 -0.000062060 -0.000007144 0.000115001 8 1 0.000040219 -0.000002308 -0.000062655 9 1 -0.000022953 -0.000001310 0.000030697 10 6 -0.000702072 -0.000055135 0.001115697 11 6 -0.000702696 0.000052628 0.001115789 12 1 -0.000023077 0.000001259 0.000030767 13 1 0.000040149 0.000002442 -0.000062610 14 1 -0.000063180 0.000014034 0.000094735 15 1 -0.000063145 -0.000014271 0.000094718 16 1 -0.000062154 0.000006906 0.000115017 17 16 0.001123401 -0.000001539 -0.001987499 18 8 0.000294588 0.000003413 -0.000566021 19 8 0.001336562 0.000002307 -0.001251695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987499 RMS 0.000503989 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517400 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 5.61860 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886341 0.729188 -0.477820 2 6 0 -1.879187 1.416207 0.094417 3 6 0 -0.755307 0.743614 0.768302 4 6 0 -0.755261 -0.744831 0.767312 5 6 0 -1.879034 -1.416602 0.092434 6 6 0 -2.886253 -0.728892 -0.478857 7 1 0 0.228485 2.554166 1.332665 8 1 0 -3.723188 1.229695 -0.963407 9 1 0 -1.859218 2.506346 0.090126 10 6 0 0.215916 1.473329 1.344676 11 6 0 0.215946 -1.475254 1.342816 12 1 0 -1.858944 -2.506731 0.086611 13 1 0 -3.723027 -1.228808 -0.965179 14 1 0 1.044845 -1.059924 1.899764 15 1 0 1.044866 1.057314 1.901033 16 1 0 0.228582 -2.556072 1.329388 17 16 0 1.941975 0.000312 -0.575689 18 8 0 3.136767 -0.000890 0.165730 19 8 0 1.484098 0.002952 -1.902611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468670 1.472959 0.000000 4 C 2.874819 2.527070 1.488445 0.000000 5 C 2.438087 2.832810 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874823 2.468668 1.346777 7 H 4.038631 2.696385 2.136458 3.488662 4.663348 8 H 1.089319 2.134038 3.470361 3.962668 3.393905 9 H 2.129750 1.090330 2.187639 3.499636 3.922999 10 C 3.674131 2.440465 1.344607 2.489331 3.782675 11 C 4.218822 3.782674 2.489331 1.344605 2.440458 12 H 3.441699 3.922997 3.499637 2.187638 1.090329 13 H 2.184333 3.393905 3.962672 3.470360 2.134039 14 H 4.930319 4.235618 2.788100 2.149910 3.455826 15 H 4.606624 3.455828 2.149909 2.788101 4.235621 16 H 4.874595 4.663351 3.488665 2.136462 2.696385 17 S 4.884001 4.129779 3.103890 3.103864 4.129666 18 O 6.101229 5.212776 4.008194 4.007896 5.212281 19 O 4.653836 4.158978 3.563326 3.564043 4.160048 6 7 8 9 10 6 C 0.000000 7 H 4.874595 0.000000 8 H 2.184333 4.758350 0.000000 9 H 3.441701 2.429958 2.492820 0.000000 10 C 4.218828 1.080976 4.571996 2.635754 0.000000 11 C 3.674124 4.029452 5.305863 4.661402 2.948584 12 H 2.129749 5.614507 4.305673 5.013078 4.661400 13 H 1.089319 5.933416 2.458503 4.305674 5.305870 14 H 4.606621 3.748291 6.014503 4.942332 2.722612 15 H 4.930325 1.797243 5.564986 3.716554 1.081554 16 H 4.038630 5.110239 5.933416 5.614513 4.029451 17 S 4.883943 3.619396 5.809972 4.601367 2.972686 18 O 6.101004 4.043284 7.060331 5.590332 3.477730 19 O 4.654314 4.307234 5.431651 4.627715 3.783540 11 12 13 14 15 11 C 0.000000 12 H 2.635747 0.000000 13 H 4.571989 2.492821 0.000000 14 H 1.081557 3.716553 5.564983 0.000000 15 H 2.722612 4.942333 6.014510 2.117238 0.000000 16 H 1.080976 2.429958 4.758349 1.797241 3.748287 17 S 2.972731 4.601183 5.809878 2.838451 2.838346 18 O 3.477136 5.589510 7.059994 2.916257 2.916697 19 O 3.784983 4.629411 5.432326 3.972493 3.971437 16 17 18 19 16 H 0.000000 17 S 3.619411 0.000000 18 O 4.042350 1.406141 0.000000 19 O 4.309379 1.403702 2.647521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882979 0.6358970 0.6236254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2779921272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 -0.000001 0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988112955855E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133984 0.000012146 -0.000308290 2 6 -0.000211732 -0.000010460 0.000235499 3 6 -0.000451651 0.000005046 0.000651994 4 6 -0.000452016 -0.000006534 0.000652143 5 6 -0.000212536 0.000009994 0.000235971 6 6 0.000133594 -0.000011453 -0.000308012 7 1 -0.000057079 -0.000005788 0.000103128 8 1 0.000038129 -0.000002276 -0.000056780 9 1 -0.000021757 -0.000001452 0.000028927 10 6 -0.000649961 -0.000045386 0.001020072 11 6 -0.000650626 0.000043042 0.001020260 12 1 -0.000021886 0.000001404 0.000028999 13 1 0.000038060 0.000002399 -0.000056736 14 1 -0.000059277 0.000011382 0.000088828 15 1 -0.000059240 -0.000011608 0.000088807 16 1 -0.000057180 0.000005570 0.000103158 17 16 0.001025974 -0.000001766 -0.001843436 18 8 0.000260958 0.000003353 -0.000515409 19 8 0.001274242 0.000002387 -0.001169121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843436 RMS 0.000467456 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 = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771938 at pt 71 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 5.86293 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884892 0.729207 -0.481586 2 6 0 -1.881599 1.416243 0.097356 3 6 0 -0.760726 0.743611 0.776217 4 6 0 -0.760684 -0.744846 0.775230 5 6 0 -1.881456 -1.416645 0.095379 6 6 0 -2.884809 -0.728903 -0.482620 7 1 0 0.220338 2.553639 1.347308 8 1 0 -3.718843 1.229685 -0.972152 9 1 0 -1.862263 2.506391 0.094344 10 6 0 0.208082 1.472849 1.357033 11 6 0 0.208103 -1.474802 1.355175 12 1 0 -1.862007 -2.506785 0.090840 13 1 0 -3.718691 -1.228778 -0.973918 14 1 0 1.036393 -1.058119 1.911965 15 1 0 1.036419 1.055477 1.913230 16 1 0 0.220419 -2.555577 1.344037 17 16 0 1.946627 0.000303 -0.584009 18 8 0 3.139087 -0.000859 0.161130 19 8 0 1.495759 0.002975 -1.913380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.468675 1.472971 0.000000 4 C 2.874835 2.527107 1.488457 0.000000 5 C 2.438125 2.832889 2.527109 1.472970 0.000000 6 C 1.458111 2.438125 2.874839 2.468673 1.346769 7 H 4.039289 2.697070 2.136547 3.488507 4.663477 8 H 1.089315 2.134038 3.470378 3.962679 3.393917 9 H 2.129753 1.090324 2.187631 3.499661 3.923083 10 C 3.674236 2.440647 1.344516 2.489011 3.782474 11 C 4.218763 3.782473 2.489011 1.344515 2.440641 12 H 3.441745 3.923082 3.499662 2.187631 1.090323 13 H 2.184335 3.393917 3.962682 3.470376 2.134039 14 H 4.929512 4.234377 2.786716 2.149370 3.455773 15 H 4.606330 3.455775 2.149370 2.786717 4.234379 16 H 4.875004 4.663480 3.488510 2.136551 2.697071 17 S 4.887266 4.138171 3.119692 3.119666 4.138059 18 O 6.102000 5.217235 4.017600 4.017320 5.216765 19 O 4.665571 4.176953 3.588064 3.588788 4.178040 6 7 8 9 10 6 C 0.000000 7 H 4.875004 0.000000 8 H 2.184335 4.759191 0.000000 9 H 3.441746 2.430922 2.492847 0.000000 10 C 4.218769 1.080903 4.572196 2.636081 0.000000 11 C 3.674229 4.028467 5.305809 4.661117 2.947651 12 H 2.129752 5.614513 4.305693 5.013177 4.661115 13 H 1.089315 5.933862 2.458463 4.305694 5.305814 14 H 4.606327 3.745607 6.013688 4.940818 2.720266 15 H 4.929518 1.797427 5.564917 3.716969 1.081525 16 H 4.039289 5.109217 5.933863 5.614519 4.028465 17 S 4.887207 3.637249 5.810300 4.609586 2.993087 18 O 6.101786 4.056054 7.059021 5.595022 3.491818 19 O 4.666058 4.331821 5.439008 4.644821 3.809756 11 12 13 14 15 11 C 0.000000 12 H 2.636074 0.000000 13 H 4.572189 2.492847 0.000000 14 H 1.081528 3.716968 5.564914 0.000000 15 H 2.720266 4.940819 6.013695 2.113597 0.000000 16 H 1.080903 2.430922 4.759191 1.797425 3.745604 17 S 2.993131 4.609403 5.810207 2.859838 2.859733 18 O 3.491263 5.594242 7.058700 2.933351 2.933755 19 O 3.811212 4.646545 5.439696 3.996274 3.995210 16 17 18 19 16 H 0.000000 17 S 3.637262 0.000000 18 O 4.055179 1.406128 0.000000 19 O 4.333987 1.403751 2.646533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769689 0.6329013 0.6223542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9718683502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 -0.000001 0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100909651115E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124441 0.000011838 -0.000276111 2 6 -0.000198476 -0.000011188 0.000220232 3 6 -0.000421799 0.000004705 0.000605592 4 6 -0.000422165 -0.000006115 0.000605775 5 6 -0.000199281 0.000010740 0.000220701 6 6 0.000124062 -0.000011215 -0.000275837 7 1 -0.000052851 -0.000004716 0.000093153 8 1 0.000035785 -0.000002217 -0.000051148 9 1 -0.000020396 -0.000001525 0.000026850 10 6 -0.000604609 -0.000037511 0.000936872 11 6 -0.000605312 0.000035311 0.000937139 12 1 -0.000020520 0.000001480 0.000026926 13 1 0.000035715 0.000002330 -0.000051104 14 1 -0.000055910 0.000009231 0.000083558 15 1 -0.000055866 -0.000009447 0.000083531 16 1 -0.000052957 0.000004516 0.000093191 17 16 0.000948581 -0.000001984 -0.001720528 18 8 0.000229071 0.000003302 -0.000465411 19 8 0.001212486 0.000002464 -0.001093380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720528 RMS 0.000435058 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993365 at pt 71 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 6.10726 # 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 -2.896956 0.722861 -0.425427 2 6 0 -1.844226 1.412690 0.081299 3 6 0 -0.701822 0.726617 0.663903 4 6 0 -0.701771 -0.727560 0.662936 5 6 0 -1.843890 -1.413062 0.079200 6 6 0 -2.896780 -0.722744 -0.426555 7 1 0 0.572137 2.454757 0.759729 8 1 0 -3.762972 1.232497 -0.846521 9 1 0 -1.826877 2.502305 0.082094 10 6 0 0.453939 1.403852 0.998820 11 6 0 0.453963 -1.405226 0.997319 12 1 0 -1.826287 -2.502676 0.078450 13 1 0 -3.762636 -1.231950 -0.848474 14 1 0 1.125123 -1.096015 1.793957 15 1 0 1.125948 1.094808 1.794944 16 1 0 0.572530 -2.455731 0.756925 17 16 0 1.758992 0.000187 -0.341358 18 8 0 3.080124 -0.001228 0.199169 19 8 0 1.379782 0.002910 -1.716092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356788 0.000000 3 C 2.450565 1.454377 0.000000 4 C 2.847296 2.494829 1.454177 0.000000 5 C 2.434289 2.825752 2.494879 1.454337 0.000000 6 C 1.445606 2.434310 2.847382 2.450526 1.356799 7 H 4.054463 2.717533 2.149099 3.429191 4.610892 8 H 1.089510 2.138903 3.450787 3.935890 3.396883 9 H 2.137538 1.089754 2.181128 3.469189 3.915405 10 C 3.704150 2.474568 1.380797 2.447733 3.749763 11 C 4.216826 3.749856 2.447807 1.380856 2.474496 12 H 3.435741 3.915408 3.469223 2.181100 1.089757 13 H 2.179371 3.396895 3.935969 3.450749 2.138917 14 H 4.940759 4.247804 2.817222 2.180025 3.443247 15 H 4.610006 3.443772 2.180725 2.818337 4.248897 16 H 4.851674 4.611059 3.429280 2.149245 2.717638 17 S 4.712449 3.893198 2.755696 2.755645 3.892930 18 O 6.053090 5.124673 3.879285 3.878835 5.123824 19 O 4.524890 3.951243 3.243641 3.244414 3.952228 6 7 8 9 10 6 C 0.000000 7 H 4.851512 0.000000 8 H 2.179364 4.781959 0.000000 9 H 3.435748 2.493335 2.494635 0.000000 10 C 4.216802 1.084222 4.606190 2.692417 0.000000 11 C 3.704143 3.869094 5.304702 4.616132 2.809079 12 H 2.137555 5.549119 4.307880 5.004983 4.616002 13 H 1.089502 5.913408 2.464448 4.307875 5.304664 14 H 4.609307 3.739439 6.023916 4.959102 2.707779 15 H 4.941751 1.796619 5.558582 3.692436 1.086701 16 H 4.054625 4.910489 5.913598 5.549295 3.868974 17 S 4.712335 2.940397 5.680305 4.392991 2.338700 18 O 6.052726 3.554727 7.031607 5.509994 3.083916 19 O 4.525313 3.576805 5.358727 4.445572 3.192267 11 12 13 14 15 11 C 0.000000 12 H 2.692259 0.000000 13 H 4.606157 2.494670 0.000000 14 H 1.086600 3.692219 5.557977 0.000000 15 H 2.708864 4.960236 6.024925 2.190824 0.000000 16 H 1.084162 2.493363 4.782114 1.797114 3.740332 17 S 2.338877 4.392584 5.680115 2.482543 2.482484 18 O 3.083014 5.508601 7.031045 2.750261 2.750744 19 O 3.194148 4.447159 5.359301 3.686859 3.685654 16 17 18 19 16 H 0.000000 17 S 2.940315 0.000000 18 O 3.552985 1.427431 0.000000 19 O 3.579439 1.426078 2.561133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208622 0.7029528 0.6560596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0022193782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.008965 0.000022 -0.012870 Rot= 0.999998 0.000006 -0.001844 -0.000003 Ang= 0.21 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) = 0.369526575719E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.64D-08 Max=8.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265958 -0.000551873 -0.000014056 2 6 0.000573642 -0.000121800 0.000514429 3 6 -0.001068934 -0.000979188 -0.000655695 4 6 -0.001045486 0.000916976 -0.000661262 5 6 0.000534386 0.000123926 0.000507655 6 6 -0.000256596 0.000547726 -0.000004674 7 1 0.000206339 -0.000207276 -0.000321172 8 1 0.000015901 0.000005399 0.000003987 9 1 0.000018889 -0.000015211 0.000017305 10 6 0.003644265 -0.001978416 -0.002738063 11 6 0.003534240 0.002107466 -0.002796667 12 1 0.000018302 0.000016551 0.000013015 13 1 0.000014663 -0.000005852 0.000002854 14 1 -0.000311412 -0.000239868 0.000145665 15 1 -0.000403273 0.000178663 0.000106287 16 1 0.000217648 0.000203933 -0.000297909 17 16 -0.005072702 0.000014684 0.005447092 18 8 -0.000661482 0.000008432 -0.000504595 19 8 0.000307568 -0.000024273 0.001235805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447092 RMS 0.001418701 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 = 0.000006455 at pt 36 Maximum DWI gradient std dev = 0.091744738 at pt 1 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.24428 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897582 0.721242 -0.425269 2 6 0 -1.842724 1.411942 0.083002 3 6 0 -0.704794 0.723297 0.661620 4 6 0 -0.704739 -0.724269 0.660674 5 6 0 -1.842438 -1.412327 0.080915 6 6 0 -2.897418 -0.721112 -0.426389 7 1 0 0.584007 2.445138 0.742905 8 1 0 -3.762303 1.232973 -0.846355 9 1 0 -1.825883 2.501393 0.083062 10 6 0 0.467080 1.395022 0.986676 11 6 0 0.467097 -1.396303 0.985128 12 1 0 -1.825339 -2.501773 0.079358 13 1 0 -3.761984 -1.232397 -0.848329 14 1 0 1.114776 -1.101840 1.806863 15 1 0 1.114850 1.099813 1.808068 16 1 0 0.584225 -2.446128 0.740244 17 16 0 1.751049 0.000215 -0.332833 18 8 0 3.078132 -0.001204 0.197574 19 8 0 1.380788 0.002835 -1.712343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359460 0.000000 3 C 2.447376 1.450487 0.000000 4 C 2.842065 2.488395 1.447566 0.000000 5 C 2.433448 2.824270 2.488441 1.450484 0.000000 6 C 1.442355 2.433470 2.842126 2.447357 1.359455 7 H 4.056835 2.718821 2.152290 3.422392 4.604987 8 H 1.089460 2.140215 3.447044 3.930729 3.397547 9 H 2.139130 1.089582 2.180182 3.463451 3.913756 10 C 3.710595 2.480343 1.389304 2.443529 3.746396 11 C 4.218328 3.746378 2.443500 1.389281 2.480285 12 H 3.433974 3.913755 3.463484 2.180182 1.089581 13 H 2.177815 3.397567 3.930787 3.447032 2.140216 14 H 4.940148 4.247070 2.820203 2.183334 3.438083 15 H 4.607680 3.438098 2.183394 2.820406 4.247288 16 H 4.849086 4.605079 3.422427 2.152338 2.718852 17 S 4.705125 3.883439 2.746444 2.746421 3.883248 18 O 6.051365 5.121028 3.879533 3.879098 5.120243 19 O 4.525165 3.949668 3.241052 3.241807 3.950651 6 7 8 9 10 6 C 0.000000 7 H 4.848990 0.000000 8 H 2.177808 4.783879 0.000000 9 H 3.433987 2.499225 2.494479 0.000000 10 C 4.218367 1.084361 4.612368 2.701528 0.000000 11 C 3.710556 3.850845 5.306152 4.611239 2.791326 12 H 2.139132 5.542307 4.307795 5.003167 4.611228 13 H 1.089458 5.911338 2.465371 4.307803 5.306181 14 H 4.607610 3.740959 6.023024 4.960066 2.706758 15 H 4.940329 1.796180 5.554305 3.686188 1.086940 16 H 4.056914 4.891266 5.911463 5.542425 3.850829 17 S 4.705030 2.914936 5.672782 4.384440 2.309799 18 O 6.051016 3.535907 7.028836 5.506857 3.064266 19 O 4.525574 3.553583 5.358597 4.443987 3.171396 11 12 13 14 15 11 C 0.000000 12 H 2.701435 0.000000 13 H 4.612327 2.494496 0.000000 14 H 1.086943 3.686240 5.554267 0.000000 15 H 2.706919 4.960299 6.023218 2.201653 0.000000 16 H 1.084352 2.499174 4.783957 1.796182 3.741057 17 S 2.309939 4.384108 5.672619 2.489512 2.489442 18 O 3.063339 5.505529 7.028295 2.766944 2.767744 19 O 3.173133 4.445504 5.359143 3.698092 3.696942 16 17 18 19 16 H 0.000000 17 S 2.915058 0.000000 18 O 3.534362 1.429154 0.000000 19 O 3.556278 1.428338 2.555147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0361393 0.7046558 0.6574706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2763846144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000009 -0.000051 Rot= 1.000000 -0.000003 0.000018 0.000000 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) = 0.262438975756E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487472 -0.001135066 0.000034258 2 6 0.001066673 -0.000386433 0.001122728 3 6 -0.002119770 -0.001985702 -0.001461171 4 6 -0.002118477 0.001983738 -0.001454706 5 6 0.001060460 0.000386223 0.001128431 6 6 -0.000489732 0.001138129 0.000037174 7 1 0.000539655 -0.000456439 -0.000728318 8 1 0.000036318 0.000017965 0.000003999 9 1 0.000046548 -0.000042816 0.000039065 10 6 0.008041368 -0.004989970 -0.006724397 11 6 0.008036026 0.004995013 -0.006738220 12 1 0.000045767 0.000042878 0.000039441 13 1 0.000036051 -0.000017466 0.000003872 14 1 -0.000711816 -0.000395370 0.000451054 15 1 -0.000719734 0.000392071 0.000452588 16 1 0.000537677 0.000456187 -0.000729595 17 16 -0.011969881 0.000016737 0.012823355 18 8 -0.001575711 0.000009877 -0.001181333 19 8 0.000746053 -0.000029556 0.002881776 ------------------------------------------------------------------- Cartesian Forces: Max 0.012823355 RMS 0.003306707 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 = 0.000005564 at pt 69 Maximum DWI gradient std dev = 0.025197905 at pt 21 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.48853 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898343 0.719364 -0.425166 2 6 0 -1.841072 1.411210 0.084902 3 6 0 -0.708201 0.719936 0.659117 4 6 0 -0.708146 -0.720909 0.658180 5 6 0 -1.840795 -1.411596 0.082823 6 6 0 -2.898182 -0.719229 -0.426282 7 1 0 0.594909 2.436104 0.727839 8 1 0 -3.761544 1.233444 -0.846363 9 1 0 -1.824930 2.500485 0.083837 10 6 0 0.480629 1.386254 0.974723 11 6 0 0.480645 -1.387528 0.973161 12 1 0 -1.824400 -2.500863 0.080142 13 1 0 -3.761229 -1.232859 -0.848338 14 1 0 1.102724 -1.108651 1.820108 15 1 0 1.102723 1.106569 1.821382 16 1 0 0.595099 -2.437088 0.725158 17 16 0 1.743286 0.000223 -0.324512 18 8 0 3.076093 -0.001193 0.196066 19 8 0 1.381738 0.002802 -1.708662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362587 0.000000 3 C 2.443848 1.446022 0.000000 4 C 2.836368 2.481552 1.440845 0.000000 5 C 2.432581 2.822807 2.481596 1.446021 0.000000 6 C 1.438593 2.432604 2.836425 2.443832 1.362581 7 H 4.059486 2.719886 2.155933 3.416070 4.599293 8 H 1.089404 2.141744 3.442828 3.925096 3.398368 9 H 2.140956 1.089395 2.179079 3.457521 3.912113 10 C 3.717779 2.486504 1.398893 2.439984 3.743323 11 C 4.220411 3.743302 2.439956 1.398864 2.486436 12 H 3.431989 3.912112 3.457552 2.179080 1.089394 13 H 2.175964 3.398388 3.925151 3.442819 2.141746 14 H 4.938768 4.245771 2.823310 2.186246 3.431361 15 H 4.604936 3.431341 2.186273 2.823466 4.245944 16 H 4.846706 4.599375 3.416102 2.155969 2.719890 17 S 4.698085 3.873774 2.737754 2.737742 3.873601 18 O 6.049711 5.117201 3.880119 3.879691 5.116429 19 O 4.525474 3.948036 3.238596 3.239338 3.949008 6 7 8 9 10 6 C 0.000000 7 H 4.846628 0.000000 8 H 2.175958 4.785728 0.000000 9 H 3.432003 2.504896 2.494221 0.000000 10 C 4.220455 1.084525 4.619063 2.711234 0.000000 11 C 3.717732 3.833197 5.308138 4.606866 2.773783 12 H 2.140956 5.535902 4.307666 5.001349 4.606856 13 H 1.089403 5.909447 2.466303 4.307674 5.308170 14 H 4.604906 3.743824 6.021344 4.961014 2.706701 15 H 4.938904 1.794819 5.549240 3.678752 1.087224 16 H 4.059539 4.873192 5.909553 5.536014 3.833188 17 S 4.697998 2.891319 5.665361 4.376096 2.281096 18 O 6.049367 3.518447 7.025971 5.503727 3.044298 19 O 4.525875 3.532222 5.358301 4.442318 3.150634 11 12 13 14 15 11 C 0.000000 12 H 2.711131 0.000000 13 H 4.619013 2.494237 0.000000 14 H 1.087232 3.678830 5.549240 0.000000 15 H 2.706839 4.961203 6.021492 2.215221 0.000000 16 H 1.084519 2.504813 4.785776 1.794810 3.743914 17 S 2.281243 4.375792 5.665207 2.497862 2.497836 18 O 3.043378 5.502420 7.025436 2.785348 2.786212 19 O 3.152326 4.443814 5.358837 3.710174 3.709092 16 17 18 19 16 H 0.000000 17 S 2.891474 0.000000 18 O 3.516938 1.430866 0.000000 19 O 3.534875 1.430592 2.549282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512633 0.7062885 0.6588358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5407172944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000010 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.589959912190E-03 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.80D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.86D-09 Max=3.24D-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 -0.000844978 -0.001960332 0.000061442 2 6 0.001737494 -0.000673583 0.001967269 3 6 -0.003444482 -0.003035437 -0.002551909 4 6 -0.003445317 0.003037378 -0.002547182 5 6 0.001731419 0.000672542 0.001973851 6 6 -0.000847462 0.001963531 0.000065675 7 1 0.000863176 -0.000737901 -0.001167893 8 1 0.000066897 0.000036508 -0.000007059 9 1 0.000078422 -0.000073372 0.000057089 10 6 0.013441119 -0.008557800 -0.011372181 11 6 0.013438582 0.008563215 -0.011382835 12 1 0.000077536 0.000073421 0.000057977 13 1 0.000066632 -0.000036025 -0.000007043 14 1 -0.001155789 -0.000667553 0.000860033 15 1 -0.001159315 0.000665297 0.000863756 16 1 0.000861533 0.000738439 -0.001168770 17 16 -0.019913914 0.000015028 0.021358830 18 8 -0.002727473 0.000012726 -0.001883274 19 8 0.001175919 -0.000036082 0.004822223 ------------------------------------------------------------------- Cartesian Forces: Max 0.021358830 RMS 0.005532220 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 = 0.000003298 at pt 70 Maximum DWI gradient std dev = 0.010943477 at pt 15 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.73282 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899209 0.717323 -0.425089 2 6 0 -1.839323 1.410513 0.086954 3 6 0 -0.711736 0.716833 0.656419 4 6 0 -0.711682 -0.717803 0.655485 5 6 0 -1.839051 -1.410901 0.084881 6 6 0 -2.899050 -0.717186 -0.426200 7 1 0 0.605251 2.427358 0.713744 8 1 0 -3.760704 1.233944 -0.846519 9 1 0 -1.824022 2.499611 0.084477 10 6 0 0.494393 1.377450 0.962868 11 6 0 0.494407 -1.378716 0.961297 12 1 0 -1.823502 -2.499989 0.080792 13 1 0 -3.760392 -1.233354 -0.848493 14 1 0 1.089923 -1.116390 1.832807 15 1 0 1.089891 1.114282 1.834126 16 1 0 0.605425 -2.428335 0.711055 17 16 0 1.735630 0.000227 -0.316291 18 8 0 3.073956 -0.001184 0.194657 19 8 0 1.382605 0.002777 -1.704934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366038 0.000000 3 C 2.440225 1.441157 0.000000 4 C 2.830637 2.474779 1.434637 0.000000 5 C 2.431737 2.821414 2.474823 1.441157 0.000000 6 C 1.434510 2.431759 2.830693 2.440210 1.366032 7 H 4.062314 2.720805 2.159545 3.410241 4.593725 8 H 1.089345 2.143421 3.438376 3.919422 3.399332 9 H 2.142950 1.089208 2.177749 3.451826 3.910540 10 C 3.725416 2.492899 1.408926 2.437044 3.740417 11 C 4.222804 3.740397 2.437018 1.408892 2.492823 12 H 3.429892 3.910539 3.451857 2.177751 1.089207 13 H 2.173947 3.399353 3.919476 3.438368 2.143423 14 H 4.936980 4.244257 2.826759 2.188775 3.423575 15 H 4.601581 3.423544 2.188794 2.826906 4.244421 16 H 4.844424 4.593805 3.410275 2.159578 2.720795 17 S 4.691247 3.864169 2.729339 2.729332 3.864009 18 O 6.048060 5.113198 3.880751 3.880330 5.112434 19 O 4.525761 3.946315 3.236067 3.236797 3.947276 6 7 8 9 10 6 C 0.000000 7 H 4.844353 0.000000 8 H 2.173941 4.787506 0.000000 9 H 3.429907 2.510490 2.493873 0.000000 10 C 4.222851 1.084740 4.626048 2.721371 0.000000 11 C 3.725362 3.815727 5.310382 4.602754 2.756166 12 H 2.142950 5.529757 4.307541 4.999601 4.602741 13 H 1.089343 5.907642 2.467298 4.307550 5.310416 14 H 4.601563 3.747714 6.019255 4.962176 2.707524 15 H 4.937105 1.792848 5.543325 3.670326 1.087643 16 H 4.062355 4.855694 5.907741 5.529869 3.815722 17 S 4.691165 2.868745 5.657993 4.367912 2.252478 18 O 6.047721 3.501682 7.022974 5.500572 3.024057 19 O 4.526155 3.511820 5.357824 4.440566 3.129826 11 12 13 14 15 11 C 0.000000 12 H 2.721257 0.000000 13 H 4.625990 2.493889 0.000000 14 H 1.087650 3.670414 5.543338 0.000000 15 H 2.707669 4.962357 6.019392 2.230672 0.000000 16 H 1.084733 2.510388 4.787539 1.792837 3.747817 17 S 2.252632 4.367628 5.657846 2.506471 2.506470 18 O 3.023145 5.499280 7.022443 2.804212 2.805109 19 O 3.131487 4.442047 5.358352 3.722070 3.721031 16 17 18 19 16 H 0.000000 17 S 2.868922 0.000000 18 O 3.500196 1.432545 0.000000 19 O 3.514443 1.432816 2.543448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663876 0.7078931 0.6601715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8025224497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.249314135931E-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=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.56D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001251702 -0.002836026 0.000102452 2 6 0.002417520 -0.000910650 0.002889136 3 6 -0.004661998 -0.003725253 -0.003785670 4 6 -0.004663411 0.003728768 -0.003781867 5 6 0.002410897 0.000908577 0.002895929 6 6 -0.001254623 0.002839275 0.000108057 7 1 0.001178902 -0.001014021 -0.001581177 8 1 0.000101434 0.000058761 -0.000024932 9 1 0.000105154 -0.000099015 0.000068033 10 6 0.018900018 -0.012221435 -0.016083275 11 6 0.018896186 0.012232134 -0.016092114 12 1 0.000104153 0.000099062 0.000069179 13 1 0.000101100 -0.000058230 -0.000024818 14 1 -0.001603222 -0.000979847 0.001203575 15 1 -0.001606286 0.000977636 0.001207914 16 1 0.001177543 0.001015041 -0.001581749 17 16 -0.027798271 0.000012510 0.029942221 18 8 -0.004050263 0.000015588 -0.002487349 19 8 0.001496871 -0.000042875 0.006956456 ------------------------------------------------------------------- Cartesian Forces: Max 0.029942221 RMS 0.007771405 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 = 0.000003008 at pt 13 Maximum DWI gradient std dev = 0.007476336 at pt 12 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.97712 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900138 0.715227 -0.424999 2 6 0 -1.837563 1.409869 0.089103 3 6 0 -0.715113 0.714204 0.653560 4 6 0 -0.715060 -0.715171 0.652629 5 6 0 -1.837295 -1.410259 0.087034 6 6 0 -2.899982 -0.715087 -0.426106 7 1 0 0.615447 2.418679 0.700071 8 1 0 -3.759803 1.234487 -0.846780 9 1 0 -1.823175 2.498798 0.085020 10 6 0 0.508192 1.368507 0.950972 11 6 0 0.508202 -1.369765 0.949397 12 1 0 -1.822663 -2.499177 0.081345 13 1 0 -3.759493 -1.233893 -0.848753 14 1 0 1.076892 -1.124712 1.844325 15 1 0 1.076838 1.122585 1.845681 16 1 0 0.615612 -2.419646 0.697378 17 16 0 1.728015 0.000230 -0.308068 18 8 0 3.071669 -0.001176 0.193338 19 8 0 1.383378 0.002754 -1.701045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369633 0.000000 3 C 2.436725 1.436125 0.000000 4 C 2.825223 2.468475 1.429375 0.000000 5 C 2.430947 2.820129 2.468519 1.436125 0.000000 6 C 1.430315 2.430970 2.825280 2.436709 1.369627 7 H 4.065326 2.721808 2.162820 3.404925 4.588303 8 H 1.089291 2.145144 3.433927 3.914058 3.400401 9 H 2.145017 1.089032 2.176193 3.446694 3.909083 10 C 3.733200 2.499419 1.418817 2.434557 3.737544 11 C 4.225274 3.737524 2.434532 1.418780 2.499334 12 H 3.427787 3.909082 3.446725 2.176195 1.089031 13 H 2.171895 3.400422 3.914113 3.433918 2.145145 14 H 4.934772 4.242517 2.830338 2.190652 3.414981 15 H 4.597637 3.414942 2.190666 2.830481 4.242678 16 H 4.842278 4.588382 3.404961 2.162851 2.721789 17 S 4.684517 3.854630 2.720912 2.720911 3.854481 18 O 6.046326 5.109058 3.881146 3.880729 5.108302 19 O 4.525972 3.944497 3.233263 3.233983 3.945449 6 7 8 9 10 6 C 0.000000 7 H 4.842211 0.000000 8 H 2.171889 4.789350 0.000000 9 H 3.427802 2.516264 2.493444 0.000000 10 C 4.225323 1.085042 4.633104 2.731795 0.000000 11 C 3.733139 3.798153 5.312650 4.598722 2.738272 12 H 2.145016 5.523813 4.307455 4.997976 4.598708 13 H 1.089289 5.905950 2.468381 4.307464 5.312686 14 H 4.597627 3.752048 6.016767 4.963403 2.708808 15 H 4.934892 1.790297 5.536693 3.661143 1.088274 16 H 4.065358 4.838325 5.906045 5.523926 3.798151 17 S 4.684439 2.846585 5.650641 4.359852 2.223811 18 O 6.045990 3.485039 7.019809 5.497373 3.003574 19 O 4.526360 3.491671 5.357167 4.438721 3.108767 11 12 13 14 15 11 C 0.000000 12 H 2.731670 0.000000 13 H 4.633037 2.493459 0.000000 14 H 1.088281 3.661239 5.536715 0.000000 15 H 2.708963 4.963582 6.016899 2.247298 0.000000 16 H 1.085035 2.516150 4.789372 1.790285 3.752163 17 S 2.223970 4.359586 5.650500 2.514409 2.514428 18 O 3.002669 5.496093 7.019283 2.822628 2.823548 19 O 3.110399 4.440188 5.357688 3.732930 3.731924 16 17 18 19 16 H 0.000000 17 S 2.846780 0.000000 18 O 3.483571 1.434161 0.000000 19 O 3.494270 1.434980 2.537525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0816687 0.7095118 0.6614945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0685730732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.655005163321E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.75D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.81D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.62D-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 -0.001614423 -0.003532878 0.000188627 2 6 0.002931847 -0.001035850 0.003704838 3 6 -0.005339864 -0.003806308 -0.004965646 4 6 -0.005341734 0.003811255 -0.004962987 5 6 0.002924706 0.001032794 0.003711593 6 6 -0.001617809 0.003536154 0.000195297 7 1 0.001473955 -0.001261173 -0.001949338 8 1 0.000133048 0.000081604 -0.000043443 9 1 0.000119846 -0.000112768 0.000073548 10 6 0.023465701 -0.015528178 -0.020279446 11 6 0.023461056 0.015544406 -0.020287115 12 1 0.000118756 0.000112812 0.000074859 13 1 0.000132640 -0.000081006 -0.000043256 14 1 -0.001952398 -0.001258163 0.001363406 15 1 -0.001955307 0.001256025 0.001368036 16 1 0.001472785 0.001262682 -0.001949698 17 16 -0.034629863 0.000009593 0.037577126 18 8 -0.005426837 0.000018244 -0.002909951 19 8 0.001643895 -0.000049246 0.009133549 ------------------------------------------------------------------- Cartesian Forces: Max 0.037577126 RMS 0.009718986 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 = 0.000005124 at pt 27 Maximum DWI gradient std dev = 0.005910263 at pt 24 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.22143 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901093 0.713164 -0.424863 2 6 0 -1.835864 1.409299 0.091296 3 6 0 -0.718127 0.712134 0.650565 4 6 0 -0.718076 -0.713098 0.649635 5 6 0 -1.835601 -1.409690 0.089231 6 6 0 -2.900939 -0.713023 -0.425967 7 1 0 0.625799 2.409918 0.686414 8 1 0 -3.758864 1.235079 -0.847107 9 1 0 -1.822413 2.498073 0.085502 10 6 0 0.521885 1.359376 0.938947 11 6 0 0.521893 -1.360624 0.937367 12 1 0 -1.821909 -2.498451 0.081836 13 1 0 -3.758557 -1.234481 -0.849078 14 1 0 1.064086 -1.133315 1.854199 15 1 0 1.064014 1.131173 1.855586 16 1 0 0.625957 -2.410873 0.683719 17 16 0 1.720395 0.000231 -0.299766 18 8 0 3.069198 -0.001168 0.192104 19 8 0 1.384046 0.002733 -1.696910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373221 0.000000 3 C 2.433493 1.431138 0.000000 4 C 2.820343 2.462876 1.425232 0.000000 5 C 2.430242 2.818989 2.462921 1.431138 0.000000 6 C 1.426188 2.430266 2.820400 2.433477 1.373214 7 H 4.068523 2.723085 2.165616 3.400085 4.583069 8 H 1.089245 2.146830 3.429661 3.909223 3.401540 9 H 2.147073 1.088873 2.174471 3.442299 3.907787 10 C 3.740901 2.505990 1.428186 2.432355 3.734633 11 C 4.227659 3.734612 2.432330 1.428146 2.505897 12 H 3.425764 3.907786 3.442331 2.174472 1.088872 13 H 2.169914 3.401562 3.909278 3.429652 2.146831 14 H 4.932165 4.240568 2.833848 2.191724 3.405830 15 H 4.593175 3.405784 2.191734 2.833990 4.240727 16 H 4.840315 4.583148 3.400123 2.165647 2.723059 17 S 4.677828 3.845176 2.712255 2.712258 3.845036 18 O 6.044443 5.104822 3.881084 3.880673 5.104073 19 O 4.526062 3.942579 3.230019 3.230728 3.943522 6 7 8 9 10 6 C 0.000000 7 H 4.840251 0.000000 8 H 2.169908 4.791367 0.000000 9 H 3.425778 2.522421 2.492941 0.000000 10 C 4.227712 1.085453 4.640069 2.742395 0.000000 11 C 3.740834 3.780312 5.314781 4.594669 2.720000 12 H 2.147073 5.518050 4.307433 4.996525 4.594653 13 H 1.089244 5.904402 2.469561 4.307442 5.314820 14 H 4.593171 3.756369 6.013916 4.964589 2.710199 15 H 4.932281 1.787227 5.529511 3.651448 1.089132 16 H 4.068549 4.820792 5.904494 5.518164 3.780311 17 S 4.677754 2.824408 5.643289 4.351911 2.195020 18 O 6.044111 3.468122 7.016458 5.494126 2.982894 19 O 4.526445 3.471269 5.356339 4.436789 3.087320 11 12 13 14 15 11 C 0.000000 12 H 2.742260 0.000000 13 H 4.639995 2.492956 0.000000 14 H 1.089139 3.651552 5.529541 0.000000 15 H 2.710364 4.964767 6.014044 2.264488 0.000000 16 H 1.085445 2.522297 4.791381 1.787214 3.756496 17 S 2.195184 4.351660 5.643153 2.520959 2.520993 18 O 2.981996 5.492859 7.015936 2.839857 2.840797 19 O 3.088926 4.438243 5.356855 3.742105 3.741126 16 17 18 19 16 H 0.000000 17 S 2.824618 0.000000 18 O 3.466668 1.435690 0.000000 19 O 3.473844 1.437062 2.531427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0972256 0.7111749 0.6628161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3437672234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 -0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113941860077E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.90D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.47D-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 -0.001874993 -0.003932916 0.000334675 2 6 0.003199544 -0.001031292 0.004306366 3 6 -0.005333385 -0.003356200 -0.005976647 4 6 -0.005335643 0.003362358 -0.005975429 5 6 0.003191946 0.001027436 0.004312880 6 6 -0.001878755 0.003936195 0.000341973 7 1 0.001736181 -0.001466335 -0.002264604 8 1 0.000157012 0.000102180 -0.000057430 9 1 0.000120655 -0.000112949 0.000076893 10 6 0.026686401 -0.018207958 -0.023665839 11 6 0.026681630 0.018229420 -0.023673063 12 1 0.000119499 0.000113006 0.000078291 13 1 0.000156518 -0.000101525 -0.000057197 14 1 -0.002147073 -0.001458950 0.001316428 15 1 -0.002149761 0.001456940 0.001321139 16 1 0.001735190 0.001468346 -0.002264840 17 16 -0.039921704 0.000006549 0.043751308 18 8 -0.006748263 0.000020560 -0.003127258 19 8 0.001605003 -0.000054867 0.011222356 ------------------------------------------------------------------- Cartesian Forces: Max 0.043751308 RMS 0.011228636 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004691790 at pt 24 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.46573 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902048 0.711198 -0.424656 2 6 0 -1.834271 1.408818 0.093495 3 6 0 -0.720664 0.710607 0.647441 4 6 0 -0.720613 -0.711567 0.646512 5 6 0 -1.834012 -1.409212 0.091433 6 6 0 -2.901895 -0.711056 -0.425756 7 1 0 0.636470 2.401008 0.672520 8 1 0 -3.757910 1.235715 -0.847459 9 1 0 -1.821756 2.497455 0.085956 10 6 0 0.535376 1.350063 0.926747 11 6 0 0.535382 -1.351299 0.925164 12 1 0 -1.821259 -2.497832 0.082298 13 1 0 -3.757607 -1.235113 -0.849429 14 1 0 1.051877 -1.141973 1.862150 15 1 0 1.051791 1.139820 1.863564 16 1 0 0.636622 -2.401950 0.669824 17 16 0 1.712753 0.000232 -0.291349 18 8 0 3.066523 -0.001160 0.190955 19 8 0 1.384600 0.002712 -1.692472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376699 0.000000 3 C 2.430603 1.426351 0.000000 4 C 2.816082 2.458068 1.422174 0.000000 5 C 2.429648 2.818031 2.458113 1.426351 0.000000 6 C 1.422254 2.429672 2.816140 2.430586 1.376692 7 H 4.071898 2.724751 2.167924 3.395655 4.578069 8 H 1.089211 2.148429 3.425687 3.905001 3.402726 9 H 2.149061 1.088734 2.172671 3.438686 3.906689 10 C 3.748376 2.512566 1.436855 2.430300 3.731668 11 C 4.229874 3.731645 2.430274 1.436812 2.512467 12 H 3.423884 3.906688 3.438717 2.172671 1.088733 13 H 2.168073 3.402749 3.905057 3.425677 2.148430 14 H 4.929224 4.238458 2.837158 2.191973 3.396352 15 H 4.588301 3.396301 2.191979 2.837300 4.238617 16 H 4.838571 4.578146 3.395693 2.167954 2.724720 17 S 4.671149 3.835831 2.703234 2.703242 3.835700 18 O 6.042372 5.100521 3.880434 3.880027 5.099779 19 O 4.525998 3.940551 3.226212 3.226912 3.941485 6 7 8 9 10 6 C 0.000000 7 H 4.838509 0.000000 8 H 2.168067 4.793623 0.000000 9 H 3.423899 2.529078 2.492376 0.000000 10 C 4.229930 1.085972 4.646847 2.753091 0.000000 11 C 3.748302 3.762160 5.316690 4.590564 2.701362 12 H 2.149061 5.512479 4.307487 4.995288 4.590547 13 H 1.089209 5.903017 2.470829 4.307496 5.316732 14 H 4.588302 3.760385 6.010776 4.965689 2.711456 15 H 4.929337 1.783724 5.521962 3.641475 1.090189 16 H 4.071919 4.802958 5.903107 5.512594 3.762162 17 S 4.671078 2.801991 5.635941 4.344104 2.166106 18 O 6.042044 3.450720 7.012920 5.490844 2.962076 19 O 4.526375 3.450320 5.355348 4.434779 3.065427 11 12 13 14 15 11 C 0.000000 12 H 2.752948 0.000000 13 H 4.646766 2.492392 0.000000 14 H 1.090196 3.641584 5.521998 0.000000 15 H 2.711632 4.965867 6.010902 2.281794 0.000000 16 H 1.085963 2.528945 4.793630 1.783709 3.760521 17 S 2.166274 4.343867 5.635811 2.525658 2.525705 18 O 2.961183 5.489589 7.012402 2.855371 2.856326 19 O 3.067007 4.436221 5.355859 3.749180 3.748223 16 17 18 19 16 H 0.000000 17 S 2.802212 0.000000 18 O 3.449278 1.437119 0.000000 19 O 3.452870 1.439040 2.525110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131265 0.7128999 0.6641422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6308994474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.168068687930E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.99D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002020795 -0.004038878 0.000537614 2 6 0.003238977 -0.000913951 0.004674255 3 6 -0.004752174 -0.002615776 -0.006797714 4 6 -0.004754765 0.002622968 -0.006798041 5 6 0.003230979 0.000909585 0.004680347 6 6 -0.002024928 0.004042076 0.000545097 7 1 0.001955718 -0.001622735 -0.002525682 8 1 0.000171805 0.000118481 -0.000063953 9 1 0.000109679 -0.000101793 0.000081025 10 6 0.028567916 -0.020158606 -0.026189426 11 6 0.028563618 0.020184801 -0.026196923 12 1 0.000108478 0.000101826 0.000082446 13 1 0.000171259 -0.000117765 -0.000063676 14 1 -0.002183200 -0.001574545 0.001105717 15 1 -0.002185598 0.001572766 0.001110326 16 1 0.001954939 0.001625226 -0.002525963 17 16 -0.043612654 0.000003339 0.048360609 18 8 -0.007937612 0.000022547 -0.003148432 19 8 0.001398360 -0.000059567 0.013132374 ------------------------------------------------------------------- Cartesian Forces: Max 0.048360609 RMS 0.012288923 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 = 0.000004983 at pt 29 Maximum DWI gradient std dev = 0.003787585 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.71003 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902984 0.709367 -0.424359 2 6 0 -1.832804 1.408442 0.095674 3 6 0 -0.722670 0.709554 0.644182 4 6 0 -0.722621 -0.710511 0.643252 5 6 0 -1.832548 -1.408837 0.093614 6 6 0 -2.902833 -0.709223 -0.425456 7 1 0 0.647526 2.391938 0.658234 8 1 0 -3.756961 1.236385 -0.847802 9 1 0 -1.821220 2.496956 0.086411 10 6 0 0.548603 1.340608 0.914358 11 6 0 0.548607 -1.341831 0.912771 12 1 0 -1.820729 -2.497333 0.082761 13 1 0 -3.756661 -1.235779 -0.849770 14 1 0 1.040554 -1.150540 1.868058 15 1 0 1.040457 1.148377 1.869497 16 1 0 0.647675 -2.392865 0.655535 17 16 0 1.705090 0.000233 -0.282803 18 8 0 3.063638 -0.001152 0.189903 19 8 0 1.385023 0.002691 -1.687699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380009 0.000000 3 C 2.428075 1.421866 0.000000 4 C 2.812442 2.454039 1.420066 0.000000 5 C 2.429180 2.817279 2.454085 1.421864 0.000000 6 C 1.418590 2.429206 2.812501 2.428057 1.380001 7 H 4.075435 2.726862 2.169804 3.391566 4.573341 8 H 1.089187 2.149914 3.422059 3.901393 3.403944 9 H 2.150947 1.088615 2.170881 3.435817 3.905816 10 C 3.755539 2.519115 1.444769 2.428292 3.728665 11 C 4.231880 3.728641 2.428264 1.444723 2.519009 12 H 3.422188 3.905815 3.435848 2.170881 1.088614 13 H 2.166410 3.403967 3.901450 3.422049 2.149915 14 H 4.926045 4.236262 2.840208 2.191475 3.386751 15 H 4.583146 3.386696 2.191479 2.840350 4.236421 16 H 4.837065 4.573418 3.391605 2.169834 2.726825 17 S 4.664467 3.826616 2.693782 2.693793 3.826493 18 O 6.040094 5.096173 3.879124 3.878721 5.095438 19 O 4.525751 3.938396 3.221754 3.222446 3.939321 6 7 8 9 10 6 C 0.000000 7 H 4.837006 0.000000 8 H 2.166403 4.796139 0.000000 9 H 3.422203 2.536281 2.491763 0.000000 10 C 4.231940 1.086591 4.653380 2.763819 0.000000 11 C 3.755460 3.743742 5.318339 4.586418 2.682440 12 H 2.150946 5.507125 4.307620 4.994290 4.586402 13 H 1.089186 5.901802 2.472165 4.307629 5.318384 14 H 4.583150 3.763947 6.007451 4.966714 2.712449 15 H 4.926157 1.779886 5.514225 3.631426 1.091405 16 H 4.075451 4.784804 5.901890 5.507240 3.743745 17 S 4.664401 2.779252 5.628615 4.336451 2.137116 18 O 6.039769 3.432755 7.009201 5.487540 2.941183 19 O 4.526123 3.428673 5.354197 4.432699 3.043078 11 12 13 14 15 11 C 0.000000 12 H 2.763667 0.000000 13 H 4.653292 2.491779 0.000000 14 H 1.091411 3.631540 5.514266 0.000000 15 H 2.712633 4.966892 6.007574 2.298918 0.000000 16 H 1.086581 2.536140 4.796141 1.779870 3.764091 17 S 2.137285 4.336228 5.628490 2.528258 2.528314 18 O 2.940296 5.486296 7.008688 2.868827 2.869794 19 O 3.044631 4.434129 5.354703 3.753933 3.752995 16 17 18 19 16 H 0.000000 17 S 2.779483 0.000000 18 O 3.431324 1.438438 0.000000 19 O 3.431198 1.440897 2.518562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1294027 0.7146963 0.6654746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9312986345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 -0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225855891526E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.12D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063533 -0.003911960 0.000786373 2 6 0.003113058 -0.000716397 0.004836717 3 6 -0.003796891 -0.001810094 -0.007454436 4 6 -0.003799705 0.001818137 -0.007456224 5 6 0.003104707 0.000711745 0.004842274 6 6 -0.002067986 0.003915025 0.000793721 7 1 0.002125376 -0.001728071 -0.002734034 8 1 0.000177600 0.000129498 -0.000061912 9 1 0.000090678 -0.000082853 0.000087961 10 6 0.029314898 -0.021369098 -0.027907996 11 6 0.029311499 0.021399476 -0.027916484 12 1 0.000089450 0.000082864 0.000089357 13 1 0.000176999 -0.000128740 -0.000061604 14 1 -0.002085974 -0.001617713 0.000793954 15 1 -0.002088021 0.001616194 0.000798396 16 1 0.002124836 0.001731031 -0.002734473 17 16 -0.045830982 0.000000134 0.051484779 18 8 -0.008946381 0.000024189 -0.002991072 19 8 0.001050372 -0.000063367 0.014804704 ------------------------------------------------------------------- Cartesian Forces: Max 0.051484779 RMS 0.012944722 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 = 0.000004351 at pt 67 Maximum DWI gradient std dev = 0.003167118 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.95433 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903888 0.707691 -0.423954 2 6 0 -1.831466 1.408175 0.097815 3 6 0 -0.724134 0.708891 0.640771 4 6 0 -0.724087 -0.709844 0.639840 5 6 0 -1.831214 -1.408573 0.095758 6 6 0 -2.903740 -0.707546 -0.425047 7 1 0 0.658976 2.382733 0.643450 8 1 0 -3.756033 1.237077 -0.848100 9 1 0 -1.820811 2.496583 0.086899 10 6 0 0.561522 1.331076 0.901776 11 6 0 0.561526 -1.332285 0.900185 12 1 0 -1.820326 -2.496960 0.083256 13 1 0 -3.755736 -1.236466 -0.850066 14 1 0 1.030329 -1.158935 1.871917 15 1 0 1.030222 1.156764 1.873379 16 1 0 0.659123 -2.383644 0.640749 17 16 0 1.697418 0.000232 -0.274129 18 8 0 3.060546 -0.001144 0.188963 19 8 0 1.385298 0.002670 -1.682571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383116 0.000000 3 C 2.425896 1.417739 0.000000 4 C 2.809377 2.450732 1.418735 0.000000 5 C 2.428848 2.816749 2.450779 1.417737 0.000000 6 C 1.415237 2.428874 2.809438 2.425877 1.383108 7 H 4.079108 2.729429 2.171347 3.387758 4.568918 8 H 1.089174 2.151276 3.418791 3.898355 3.405181 9 H 2.152710 1.088514 2.169174 3.433616 3.905180 10 C 3.762345 2.525607 1.451947 2.426264 3.725658 11 C 4.233667 3.725631 2.426234 1.451899 2.525495 12 H 3.420696 3.905179 3.433648 2.169173 1.088513 13 H 2.164940 3.405206 3.898413 3.418779 2.151277 14 H 4.922742 4.234072 2.842997 2.190359 3.377201 15 H 4.577841 3.377143 2.190360 2.843140 4.234230 16 H 4.835804 4.568994 3.387797 2.171376 2.729388 17 S 4.657785 3.817547 2.683869 2.683883 3.817432 18 O 6.037599 5.091785 3.877124 3.876725 5.091057 19 O 4.525294 3.936088 3.216578 3.217262 3.937005 6 7 8 9 10 6 C 0.000000 7 H 4.835747 0.000000 8 H 2.164933 4.798912 0.000000 9 H 3.420711 2.544023 2.491117 0.000000 10 C 4.233731 1.087295 4.659634 2.774517 0.000000 11 C 3.762260 3.725153 5.319721 4.582269 2.663361 12 H 2.152710 5.502014 4.307832 4.993544 4.582253 13 H 1.089173 5.900753 2.473544 4.307841 5.319770 14 H 4.577848 3.767020 6.004051 4.967706 2.713136 15 H 4.922852 1.775823 5.506463 3.621465 1.092738 16 H 4.079120 4.766377 5.900839 5.502130 3.725158 17 S 4.657722 2.756197 5.621330 4.328976 2.108116 18 O 6.037277 3.414230 7.005316 5.484223 2.920280 19 O 4.525661 3.406262 5.352886 4.430548 3.020285 11 12 13 14 15 11 C 0.000000 12 H 2.774358 0.000000 13 H 4.659540 2.491134 0.000000 14 H 1.092744 3.621582 5.506508 0.000000 15 H 2.713328 4.967884 6.004174 2.315700 0.000000 16 H 1.087285 2.543877 4.798909 1.775804 3.767171 17 S 2.108285 4.328766 5.621211 2.528673 2.528736 18 O 2.919397 5.482991 7.004806 2.880034 2.881011 19 O 3.021810 4.431965 5.353387 3.756290 3.755369 16 17 18 19 16 H 0.000000 17 S 2.756433 0.000000 18 O 3.412807 1.439644 0.000000 19 O 3.408759 1.442614 2.511795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1460617 0.7165686 0.6668130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453715011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000053 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285576825337E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.52D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.62D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002022201 -0.003624433 0.001068516 2 6 0.002887852 -0.000473092 0.004835344 3 6 -0.002654243 -0.001081175 -0.007981357 4 6 -0.002657162 0.001089940 -0.007984441 5 6 0.002879197 0.000468329 0.004840318 6 6 -0.002026926 0.003627325 0.001075514 7 1 0.002240804 -0.001782707 -0.002892199 8 1 0.000175542 0.000134893 -0.000051107 9 1 0.000067474 -0.000059577 0.000098833 10 6 0.029158726 -0.021867862 -0.028906031 11 6 0.029156498 0.021901815 -0.028916174 12 1 0.000066229 0.000059565 0.000100168 13 1 0.000174885 -0.000134110 -0.000050776 14 1 -0.001890565 -0.001608278 0.000437652 15 1 -0.001892244 0.001607023 0.000441929 16 1 0.002240516 0.001786108 -0.002892894 17 16 -0.046745871 -0.000002945 0.053249584 18 8 -0.009745282 0.000025485 -0.002672375 19 8 0.000586771 -0.000066304 0.016199494 ------------------------------------------------------------------- Cartesian Forces: Max 0.053249584 RMS 0.013249356 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 = 0.000003758 at pt 67 Maximum DWI gradient std dev = 0.002667531 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.19863 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904753 0.706180 -0.423423 2 6 0 -1.830251 1.408023 0.099908 3 6 0 -0.725065 0.708530 0.637182 4 6 0 -0.725019 -0.709480 0.636249 5 6 0 -1.830003 -1.408422 0.097853 6 6 0 -2.904606 -0.706033 -0.424513 7 1 0 0.670791 2.373439 0.628089 8 1 0 -3.755141 1.237777 -0.848317 9 1 0 -1.820527 2.496337 0.087451 10 6 0 0.574110 1.321543 0.889004 11 6 0 0.574112 -1.322736 0.887408 12 1 0 -1.820049 -2.496715 0.083815 13 1 0 -3.754847 -1.237162 -0.850282 14 1 0 1.021340 -1.167140 1.873796 15 1 0 1.021224 1.164963 1.875280 16 1 0 0.670937 -2.374331 0.625383 17 16 0 1.689751 0.000232 -0.265336 18 8 0 3.057253 -0.001135 0.188159 19 8 0 1.385402 0.002648 -1.677076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386006 0.000000 3 C 2.424031 1.413998 0.000000 4 C 2.806820 2.448064 1.418010 0.000000 5 C 2.428653 2.816445 2.448112 1.413995 0.000000 6 C 1.412213 2.428680 2.806882 2.424011 1.385997 7 H 4.082884 2.732438 2.172652 3.384189 4.564821 8 H 1.089170 2.152514 3.415870 3.895816 3.406430 9 H 2.154345 1.088430 2.167601 3.431994 3.904785 10 C 3.768769 2.532015 1.458442 2.424185 3.722686 11 C 4.235242 3.722656 2.424153 1.458391 2.531898 12 H 3.419416 3.904784 3.432026 2.167599 1.088429 13 H 2.163665 3.406455 3.895876 3.415858 2.152514 14 H 4.919425 4.231987 2.845573 2.188777 3.367840 15 H 4.572506 3.367779 2.188777 2.845716 4.232146 16 H 4.834780 4.564895 3.384227 2.172681 2.732393 17 S 4.651109 3.808635 2.673493 2.673511 3.808528 18 O 6.034885 5.087359 3.874426 3.874031 5.086638 19 O 4.524603 3.933596 3.210627 3.211304 3.934504 6 7 8 9 10 6 C 0.000000 7 H 4.834727 0.000000 8 H 2.163658 4.801914 0.000000 9 H 3.419431 2.552265 2.490455 0.000000 10 C 4.235310 1.088075 4.665588 2.785123 0.000000 11 C 3.768679 3.706522 5.320846 4.578160 2.644280 12 H 2.154345 5.497173 4.308118 4.993054 4.578146 13 H 1.089168 5.899856 2.474940 4.308127 5.320898 14 H 4.572515 3.769664 6.000691 4.968732 2.713554 15 H 4.919535 1.771639 5.498814 3.611709 1.094153 16 H 4.082892 4.747770 5.899939 5.497288 3.706529 17 S 4.651050 2.732874 5.614111 4.321696 2.079188 18 O 6.034568 3.395194 7.001279 5.480899 2.899425 19 O 4.524965 3.383061 5.351408 4.428321 2.997073 11 12 13 14 15 11 C 0.000000 12 H 2.784959 0.000000 13 H 4.665488 2.490473 0.000000 14 H 1.094159 3.611827 5.498861 0.000000 15 H 2.713752 4.968910 6.000813 2.332104 0.000000 16 H 1.088064 2.552114 4.801907 1.771617 3.769820 17 S 2.079355 4.321498 5.613997 2.526938 2.527007 18 O 2.898546 5.479679 7.000774 2.888924 2.889910 19 O 2.998568 4.429725 5.351904 3.756279 3.755374 16 17 18 19 16 H 0.000000 17 S 2.733114 0.000000 18 O 3.393778 1.440737 0.000000 19 O 3.385528 1.444175 2.504836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630947 0.7185194 0.6681559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5729634342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 -0.000277 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345778428149E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.37D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001915317 -0.003239145 0.001372841 2 6 0.002615798 -0.000213711 0.004708942 3 6 -0.001463427 -0.000493555 -0.008406126 4 6 -0.001466331 0.000502965 -0.008410321 5 6 0.002606891 0.000208998 0.004713317 6 6 -0.001920296 0.003241825 0.001379378 7 1 0.002300113 -0.001788506 -0.003003144 8 1 0.000166966 0.000134838 -0.000031732 9 1 0.000043236 -0.000034811 0.000114069 10 6 0.028293200 -0.021697032 -0.029260915 11 6 0.028292306 0.021733904 -0.029273321 12 1 0.000041983 0.000034763 0.000115316 13 1 0.000166263 -0.000134044 -0.000031379 14 1 -0.001632096 -0.001566148 0.000079571 15 1 -0.001633433 0.001565144 0.000083716 16 1 0.002300080 0.001792300 -0.003004184 17 16 -0.046509875 -0.000005828 0.053774233 18 8 -0.010316873 0.000026455 -0.002207891 19 8 0.000030812 -0.000068412 0.017287633 ------------------------------------------------------------------- Cartesian Forces: Max 0.053774233 RMS 0.013248029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003278 at pt 67 Maximum DWI gradient std dev = 0.002282184 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44293 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905569 0.704834 -0.422747 2 6 0 -1.829147 1.407982 0.101950 3 6 0 -0.725482 0.708397 0.633379 4 6 0 -0.725437 -0.709342 0.632444 5 6 0 -1.828903 -1.408384 0.099897 6 6 0 -2.905424 -0.704686 -0.423835 7 1 0 0.682922 2.364113 0.612065 8 1 0 -3.754297 1.238473 -0.848413 9 1 0 -1.820363 2.496218 0.088102 10 6 0 0.586346 1.312099 0.876044 11 6 0 0.586348 -1.313275 0.874443 12 1 0 -1.819892 -2.496595 0.084472 13 1 0 -3.754007 -1.237854 -0.850376 14 1 0 1.013660 -1.175196 1.873810 15 1 0 1.013538 1.173014 1.875315 16 1 0 0.683069 -2.364985 0.609353 17 16 0 1.682112 0.000231 -0.256438 18 8 0 3.053767 -0.001126 0.187521 19 8 0 1.385311 0.002625 -1.671201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388671 0.000000 3 C 2.422435 1.410643 0.000000 4 C 2.804692 2.445948 1.417739 0.000000 5 C 2.428591 2.816366 2.445997 1.410639 0.000000 6 C 1.409520 2.428619 2.804755 2.422414 1.388662 7 H 4.086724 2.735854 2.173811 3.380831 4.561065 8 H 1.089174 2.153630 3.413269 3.893701 3.407680 9 H 2.155851 1.088359 2.166194 3.430858 3.904628 10 C 3.774797 2.538311 1.464320 2.422053 3.719793 11 C 4.236620 3.719758 2.422017 1.464267 2.538189 12 H 3.418350 3.904628 3.430890 2.166190 1.088358 13 H 2.162579 3.407705 3.893762 3.413256 2.153630 14 H 4.916201 4.230112 2.848018 2.186885 3.358765 15 H 4.567240 3.358704 2.186885 2.848162 4.230271 16 H 4.833977 4.561136 3.380868 2.173839 2.735806 17 S 4.644453 3.799888 2.662665 2.662686 3.799789 18 O 6.031956 5.082889 3.871038 3.870647 5.082176 19 O 4.523647 3.930882 3.203849 3.204518 3.931781 6 7 8 9 10 6 C 0.000000 7 H 4.833927 0.000000 8 H 2.162572 4.805099 0.000000 9 H 3.418365 2.560943 2.489795 0.000000 10 C 4.236692 1.088920 4.671225 2.795575 0.000000 11 C 3.774702 3.688002 5.321733 4.574148 2.625375 12 H 2.155852 5.492624 4.308472 4.992814 4.574136 13 H 1.089173 5.899088 2.476327 4.308481 5.321790 14 H 4.567249 3.772015 5.997474 4.969881 2.713811 15 H 4.916311 1.767435 5.491378 3.602221 1.095619 16 H 4.086729 4.729099 5.899169 5.492737 3.688011 17 S 4.644396 2.709358 5.606979 4.314626 2.050419 18 O 6.031642 3.375722 6.997106 5.477569 2.878679 19 O 4.524004 3.359060 5.349753 4.426003 2.973471 11 12 13 14 15 11 C 0.000000 12 H 2.795405 0.000000 13 H 4.671121 2.489814 0.000000 14 H 1.095626 3.602338 5.491426 0.000000 15 H 2.714014 4.970058 5.997596 2.348211 0.000000 16 H 1.088908 2.560788 4.805088 1.767410 3.772175 17 S 2.050582 4.314440 5.606871 2.523175 2.523249 18 O 2.877803 5.476362 6.996607 2.895522 2.896513 19 O 2.974935 4.427394 5.350245 3.753996 3.753106 16 17 18 19 16 H 0.000000 17 S 2.709599 0.000000 18 O 3.374311 1.441714 0.000000 19 O 3.361495 1.445563 2.497721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1804815 0.7205507 0.6695003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9135802393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.405217278347E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001759365 -0.002805146 0.001689602 2 6 0.002333798 0.000038813 0.004488815 3 6 -0.000317815 -0.000060539 -0.008746069 4 6 -0.000320594 0.000070547 -0.008751219 5 6 0.002324711 -0.000043348 0.004492620 6 6 -0.001764568 0.002807584 0.001695624 7 1 0.002303224 -0.001748078 -0.003069804 8 1 0.000153069 0.000129817 -0.000004118 9 1 0.000020263 -0.000010635 0.000133537 10 6 0.026864476 -0.020901479 -0.029034182 11 6 0.026864972 0.020940540 -0.029049384 12 1 0.000019009 0.000010547 0.000134677 13 1 0.000152321 -0.000129027 -0.000003738 14 1 -0.001341686 -0.001508629 -0.000250948 15 1 -0.001342729 0.001507848 -0.000246872 16 1 0.002303437 0.001752212 -0.003071257 17 16 -0.045245707 -0.000008417 0.053158945 18 8 -0.010650568 0.000027116 -0.001612104 19 8 -0.000596246 -0.000069726 0.018045873 ------------------------------------------------------------------- Cartesian Forces: Max 0.053158945 RMS 0.012975622 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= -0.0000861014 Current lowest Hessian eigenvalue = 0.0004017478 Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002919 at pt 67 Maximum DWI gradient std dev = 0.001992690 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.68723 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906331 0.703648 -0.421903 2 6 0 -1.828136 1.408051 0.103940 3 6 0 -0.725406 0.708429 0.629317 4 6 0 -0.725362 -0.709369 0.628380 5 6 0 -1.827896 -1.408455 0.101888 6 6 0 -2.906189 -0.703499 -0.422988 7 1 0 0.695310 2.354825 0.595281 8 1 0 -3.753513 1.239151 -0.848340 9 1 0 -1.820312 2.496219 0.088891 10 6 0 0.598215 1.302845 0.862897 11 6 0 0.598218 -1.304003 0.861288 12 1 0 -1.819847 -2.496598 0.085267 13 1 0 -3.753227 -1.238528 -0.850301 14 1 0 1.007312 -1.183201 1.872088 15 1 0 1.007185 1.181015 1.873616 16 1 0 0.695458 -2.355673 0.592560 17 16 0 1.674525 0.000229 -0.247450 18 8 0 3.050095 -0.001117 0.187088 19 8 0 1.384992 0.002601 -1.664937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391114 0.000000 3 C 2.421058 1.407660 0.000000 4 C 2.802916 2.444303 1.417798 0.000000 5 C 2.428654 2.816507 2.444353 1.407656 0.000000 6 C 1.407148 2.428682 2.802981 2.421036 1.391105 7 H 4.090582 2.739630 2.174905 3.377675 4.557661 8 H 1.089187 2.154632 3.410948 3.891931 3.408922 9 H 2.157234 1.088300 2.164965 3.430125 3.904703 10 C 3.780422 2.544457 1.469647 2.419888 3.717027 11 C 4.237818 3.716989 2.419849 1.469592 2.544332 12 H 3.417491 3.904703 3.430158 2.164961 1.088300 13 H 2.161668 3.408949 3.891993 3.410934 2.154632 14 H 4.913166 4.228558 2.850448 2.184831 3.350037 15 H 4.562115 3.349977 2.184832 2.850594 4.228718 16 H 4.833370 4.557729 3.377710 2.174932 2.739580 17 S 4.637830 3.791315 2.651403 2.651427 3.791224 18 O 6.028812 5.078367 3.866967 3.866580 5.077663 19 O 4.522394 3.927901 3.196181 3.196841 3.928791 6 7 8 9 10 6 C 0.000000 7 H 4.833323 0.000000 8 H 2.161660 4.808408 0.000000 9 H 3.417506 2.569976 2.489154 0.000000 10 C 4.237896 1.089820 4.676529 2.805797 0.000000 11 C 3.780322 3.669769 5.322407 4.570292 2.606848 12 H 2.157235 5.488390 4.308887 4.992819 4.570284 13 H 1.089186 5.898421 2.477680 4.308896 5.322468 14 H 4.562124 3.774282 5.994495 4.971256 2.714084 15 H 4.913276 1.763302 5.484220 3.593013 1.097111 16 H 4.090584 4.710498 5.898499 5.488501 3.669780 17 S 4.637778 2.685736 5.599963 4.307781 2.021910 18 O 6.028504 3.355905 6.992815 5.474230 2.858103 19 O 4.522747 3.334247 5.347907 4.423575 2.949508 11 12 13 14 15 11 C 0.000000 12 H 2.805625 0.000000 13 H 4.676419 2.489173 0.000000 14 H 1.097118 3.593128 5.484268 0.000000 15 H 2.714291 4.971432 5.994617 2.364217 0.000000 16 H 1.089807 2.569819 4.808395 1.763274 3.774445 17 S 2.022067 4.307607 5.599860 2.517562 2.517641 18 O 2.857229 5.473037 6.992321 2.899916 2.900912 19 O 2.950938 4.424952 5.348395 3.749575 3.748700 16 17 18 19 16 H 0.000000 17 S 2.685975 0.000000 18 O 3.354498 1.442574 0.000000 19 O 3.336645 1.446756 2.490498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1981914 0.7226649 0.6708429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664907029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000000 -0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462803062633E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568910 -0.002358649 0.002010119 2 6 0.002065507 0.000268087 0.004198456 3 6 0.000723963 0.000232011 -0.009008930 4 6 0.000721399 -0.000221439 -0.009014930 5 6 0.002056318 -0.000272341 0.004201721 6 6 -0.001574313 0.002360833 0.002015652 7 1 0.002251218 -0.001664492 -0.003094657 8 1 0.000134793 0.000120474 0.000031422 9 1 -0.000000010 0.000011544 0.000156662 10 6 0.024979273 -0.019525848 -0.028272957 11 6 0.024981142 0.019566284 -0.028291415 12 1 -0.000001257 -0.000011672 0.000157688 13 1 0.000134001 -0.000119706 0.000031827 14 1 -0.001045325 -0.001449641 -0.000535265 15 1 -0.001046139 0.001449040 -0.000531187 16 1 0.002251647 0.001668899 -0.003096569 17 16 -0.043049666 -0.000010588 0.051487690 18 8 -0.010739546 0.000027482 -0.000899233 19 8 -0.001274095 -0.000070277 0.018453908 ------------------------------------------------------------------- Cartesian Forces: Max 0.051487690 RMS 0.012459108 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.93153 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907035 0.702615 -0.420862 2 6 0 -1.827197 1.408227 0.105878 3 6 0 -0.724854 0.708577 0.624939 4 6 0 -0.724811 -0.709512 0.623998 5 6 0 -1.826961 -1.408632 0.103828 6 6 0 -2.906896 -0.702465 -0.421945 7 1 0 0.707885 2.345650 0.577606 8 1 0 -3.752804 1.239801 -0.848037 9 1 0 -1.820363 2.496339 0.089862 10 6 0 0.609697 1.293901 0.849560 11 6 0 0.609701 -1.295039 0.847941 12 1 0 -1.819906 -2.496719 0.086243 13 1 0 -3.752523 -1.239174 -0.849996 14 1 0 1.002275 -1.191313 1.868761 15 1 0 1.002145 1.189123 1.870312 16 1 0 0.708036 -2.346473 0.574872 17 16 0 1.667019 0.000227 -0.238388 18 8 0 3.046247 -0.001107 0.186909 19 8 0 1.384405 0.002575 -1.658268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393340 0.000000 3 C 2.419845 1.405024 0.000000 4 C 2.801417 2.443055 1.418089 0.000000 5 C 2.428832 2.816860 2.443107 1.405020 0.000000 6 C 1.405080 2.428861 2.801484 2.419822 1.393330 7 H 4.094405 2.743707 2.176003 3.374728 4.554618 8 H 1.089207 2.155525 3.408862 3.890431 3.410149 9 H 2.158505 1.088252 2.163919 3.429726 3.905002 10 C 3.785631 2.550409 1.474478 2.417737 3.714445 11 C 4.238858 3.714401 2.417694 1.474421 2.550280 12 H 3.416832 3.905002 3.429760 2.163913 1.088251 13 H 2.160914 3.410177 3.890494 3.408847 2.155524 14 H 4.910402 4.227443 2.853007 2.182749 3.341675 15 H 4.557177 3.341617 2.182751 2.853155 4.227604 16 H 4.832925 4.554682 3.374760 2.176030 2.743654 17 S 4.631266 3.782926 2.639725 2.639753 3.782842 18 O 6.025461 5.073779 3.862217 3.861834 5.073084 19 O 4.520806 3.924596 3.187545 3.188197 3.925476 6 7 8 9 10 6 C 0.000000 7 H 4.832882 0.000000 8 H 2.160906 4.811768 0.000000 9 H 3.416848 2.579271 2.488548 0.000000 10 C 4.238942 1.090769 4.681472 2.815705 0.000000 11 C 3.785526 3.652033 5.322895 4.566667 2.588941 12 H 2.158506 5.484497 4.309357 4.993060 4.566664 13 H 1.089206 5.897817 2.478976 4.309366 5.322962 14 H 4.557184 3.776752 5.991835 4.972982 2.714623 15 H 4.910514 1.759327 5.477365 3.584044 1.098603 16 H 4.094404 4.692124 5.897892 5.484603 3.652047 17 S 4.631217 2.662104 5.593094 4.301182 1.993779 18 O 6.025157 3.335843 6.988423 5.470882 2.837768 19 O 4.521155 3.308597 5.345851 4.421013 2.925217 11 12 13 14 15 11 C 0.000000 12 H 2.815530 0.000000 13 H 4.681358 2.488568 0.000000 14 H 1.098612 3.584154 5.477411 0.000000 15 H 2.714833 4.973158 5.991958 2.380437 0.000000 16 H 1.090756 2.579113 4.811751 1.759295 3.776917 17 S 1.993927 4.301020 5.592997 2.510325 2.510409 18 O 2.836896 5.469703 6.987936 2.902247 2.903248 19 O 2.926611 4.422375 5.346333 3.743170 3.742312 16 17 18 19 16 H 0.000000 17 S 2.662338 0.000000 18 O 3.334439 1.443311 0.000000 19 O 3.310954 1.447734 2.483225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2161820 0.7248654 0.6721784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6307278625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000170 0.000000 -0.000421 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517561739635E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357441 -0.001925712 0.002326363 2 6 0.001824745 0.000463406 0.003854759 3 6 0.001626613 0.000409644 -0.009194548 4 6 0.001624343 -0.000398537 -0.009201321 5 6 0.001815552 -0.000467259 0.003857526 6 6 -0.001363024 0.001927627 0.002331448 7 1 0.002145771 -0.001541156 -0.003079407 8 1 0.000112659 0.000107601 0.000074471 9 1 -0.000016837 0.000030633 0.000182473 10 6 0.022717442 -0.017616470 -0.027015017 11 6 0.022720593 0.017657357 -0.027037076 12 1 -0.000018070 -0.000030807 0.000183374 13 1 0.000111833 -0.000106870 0.000074913 14 1 -0.000763992 -0.001399655 -0.000762575 15 1 -0.000764645 0.001399192 -0.000758433 16 1 0.002146375 0.001545756 -0.003081814 17 16 -0.040001044 -0.000012271 0.048836363 18 8 -0.010578758 0.000027578 -0.000084009 19 8 -0.001982115 -0.000070059 0.018492510 ------------------------------------------------------------------- Cartesian Forces: Max 0.048836363 RMS 0.011721218 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.17582 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907679 0.701723 -0.419585 2 6 0 -1.826306 1.408506 0.107768 3 6 0 -0.723833 0.708806 0.620169 4 6 0 -0.723792 -0.709735 0.619225 5 6 0 -1.826075 -1.408913 0.105719 6 6 0 -2.907543 -0.701572 -0.420665 7 1 0 0.720564 2.336684 0.558867 8 1 0 -3.752190 1.240410 -0.847426 9 1 0 -1.820510 2.496574 0.091066 10 6 0 0.620763 1.285417 0.836027 11 6 0 0.620769 -1.286534 0.834396 12 1 0 -1.820060 -2.496955 0.087453 13 1 0 -3.751915 -1.239779 -0.849381 14 1 0 0.998492 -1.199761 1.863947 15 1 0 0.998358 1.197568 1.865524 16 1 0 0.720719 -2.337478 0.556117 17 16 0 1.659636 0.000224 -0.229271 18 8 0 3.042231 -0.001097 0.187049 19 8 0 1.383500 0.002548 -1.651175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395353 0.000000 3 C 2.418744 1.402705 0.000000 4 C 2.800126 2.442145 1.418541 0.000000 5 C 2.429115 2.817420 2.442198 1.402700 0.000000 6 C 1.403296 2.429145 2.800195 2.418720 1.395344 7 H 4.098123 2.748008 2.177161 3.372014 4.551946 8 H 1.089234 2.156312 3.406962 3.889130 3.411352 9 H 2.159674 1.088212 2.163046 3.429601 3.905519 10 C 3.790404 2.556102 1.478855 2.415670 3.712113 11 C 4.239762 3.712062 2.415622 1.478796 2.555972 12 H 3.416364 3.905518 3.429636 2.163040 1.088211 13 H 2.160298 3.411380 3.889195 3.406946 2.156312 14 H 4.907987 4.226903 2.855874 2.180762 3.333661 15 H 4.552440 3.333606 2.180766 2.856023 4.227065 16 H 4.832599 4.552005 3.372044 2.177187 2.747954 17 S 4.624791 3.774738 2.627654 2.627683 3.774662 18 O 6.021909 5.069114 3.856785 3.856406 5.068428 19 O 4.518836 3.920899 3.177838 3.178481 3.921769 6 7 8 9 10 6 C 0.000000 7 H 4.832561 0.000000 8 H 2.160290 4.815081 0.000000 9 H 3.416380 2.588718 2.487992 0.000000 10 C 4.239851 1.091761 4.686017 2.825187 0.000000 11 C 3.790295 3.635050 5.323227 4.563364 2.571951 12 H 2.159676 5.480973 4.309875 4.993530 4.563366 13 H 1.089232 5.897229 2.480189 4.309883 5.323300 14 H 4.552445 3.779805 5.989572 4.975216 2.715770 15 H 4.908101 1.755593 5.470799 3.575211 1.100072 16 H 4.098118 4.674163 5.897299 5.481075 3.635067 17 S 4.624746 2.638572 5.586416 4.294857 1.966174 18 O 6.021610 3.315661 6.983955 5.467524 2.817764 19 O 4.519180 3.282066 5.343560 4.418286 2.900636 11 12 13 14 15 11 C 0.000000 12 H 2.825011 0.000000 13 H 4.685899 2.488013 0.000000 14 H 1.100082 3.575316 5.470843 0.000000 15 H 2.715983 4.975391 5.989696 2.397330 0.000000 16 H 1.091748 2.588559 4.815062 1.755557 3.779972 17 S 1.966312 4.294707 5.586325 2.501728 2.501817 18 O 2.816893 5.466361 6.983475 2.902697 2.903703 19 O 2.901991 4.419631 5.344037 3.734951 3.734110 16 17 18 19 16 H 0.000000 17 S 2.638798 0.000000 18 O 3.314258 1.443915 0.000000 19 O 3.284378 1.448470 2.475978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2343928 0.7271571 0.6734998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0049788358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000195 0.000000 -0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.568621680794E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138195 -0.001524340 0.002630264 2 6 0.001617810 0.000617980 0.003469430 3 6 0.002369431 0.000500326 -0.009295988 4 6 0.002367517 -0.000488724 -0.009303505 5 6 0.001608721 -0.000621340 0.003471731 6 6 -0.001143924 0.001525993 0.002634981 7 1 0.001988991 -0.001382050 -0.003024751 8 1 0.000086947 0.000091995 0.000124669 9 1 -0.000029994 0.000046052 0.000209610 10 6 0.020144406 -0.015227120 -0.025295592 11 6 0.020148657 0.015267418 -0.025321450 12 1 -0.000031205 -0.000046266 0.000210388 13 1 0.000086088 -0.000091317 0.000125152 14 1 -0.000514201 -0.001365744 -0.000927718 15 1 -0.000514757 0.001365355 -0.000923458 16 1 0.001989713 0.001386753 -0.003027667 17 16 -0.036174122 -0.000013313 0.045283742 18 8 -0.010164151 0.000027425 0.000817293 19 8 -0.002697730 -0.000069084 0.018142868 ------------------------------------------------------------------- Cartesian Forces: Max 0.045283742 RMS 0.010784517 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 = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001592560 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.42011 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908262 0.700962 -0.418020 2 6 0 -1.825439 1.408887 0.109610 3 6 0 -0.722340 0.709091 0.614913 4 6 0 -0.722299 -0.710014 0.613965 5 6 0 -1.825213 -1.409296 0.107563 6 6 0 -2.908128 -0.700810 -0.419097 7 1 0 0.733234 2.328046 0.538835 8 1 0 -3.751703 1.240966 -0.846395 9 1 0 -1.820748 2.496922 0.092568 10 6 0 0.631361 1.277587 0.822292 11 6 0 0.631369 -1.278682 0.820645 12 1 0 -1.820306 -2.497304 0.088959 13 1 0 -3.751433 -1.240330 -0.848347 14 1 0 0.995869 -1.208863 1.857744 15 1 0 0.995730 1.206667 1.859350 16 1 0 0.733394 -2.328808 0.536064 17 16 0 1.652433 0.000222 -0.220121 18 8 0 3.038060 -0.001085 0.187601 19 8 0 1.382207 0.002520 -1.643636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397161 0.000000 3 C 2.417700 1.400669 0.000000 4 C 2.798978 2.441522 1.419105 0.000000 5 C 2.429490 2.818184 2.441577 1.400663 0.000000 6 C 1.401772 2.429521 2.799048 2.417675 1.397150 7 H 4.101642 2.752434 2.178416 3.369574 4.549656 8 H 1.089267 2.156997 3.405195 3.887963 3.412519 9 H 2.160754 1.088178 2.162333 3.429705 3.906249 10 C 3.794706 2.561448 1.482801 2.413784 3.710112 11 C 4.240551 3.710055 2.413731 1.482740 2.561317 12 H 3.416077 3.906249 3.429741 2.162326 1.088178 13 H 2.159799 3.412548 3.888030 3.405179 2.156997 14 H 4.905993 4.227099 2.859268 2.178977 3.325930 15 H 4.547890 3.325880 2.178983 2.859419 4.227262 16 H 4.832333 4.549709 3.369601 2.178442 2.752378 17 S 4.618456 3.766783 2.615211 2.615242 3.766715 18 O 6.018171 5.064358 3.850656 3.850282 5.063683 19 O 4.516423 3.916725 3.166924 3.167557 3.917584 6 7 8 9 10 6 C 0.000000 7 H 4.832300 0.000000 8 H 2.159790 4.818222 0.000000 9 H 3.416092 2.598171 2.487502 0.000000 10 C 4.240647 1.092790 4.690107 2.834098 0.000000 11 C 3.794594 3.619155 5.323436 4.560500 2.556270 12 H 2.160757 5.477860 4.310434 4.994227 4.560509 13 H 1.089265 5.896593 2.481296 4.310442 5.323516 14 H 4.547892 3.783943 5.987776 4.978154 2.717988 15 H 4.906109 1.752186 5.464463 3.566346 1.101491 16 H 4.101634 4.656855 5.896658 5.477956 3.619175 17 S 4.618415 2.615284 5.579996 4.288854 1.939299 18 O 6.017878 3.295518 6.979450 5.464163 2.798221 19 O 4.516763 3.254600 5.341009 4.415356 2.875825 11 12 13 14 15 11 C 0.000000 12 H 2.833922 0.000000 13 H 4.689985 2.487525 0.000000 14 H 1.101503 3.566444 5.464503 0.000000 15 H 2.718203 4.978327 5.987902 2.415530 0.000000 16 H 1.092777 2.598014 4.818200 1.752145 3.784110 17 S 1.939423 4.288715 5.579911 2.492085 2.492182 18 O 2.797349 5.463017 6.978978 2.901491 2.902502 19 O 2.877137 4.416683 5.341481 3.725100 3.724278 16 17 18 19 16 H 0.000000 17 S 2.615498 0.000000 18 O 3.294117 1.444369 0.000000 19 O 3.256860 1.448938 2.468864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2527322 0.7295455 0.6747960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3872915258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000214 0.000000 -0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.615221920634E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000925122 -0.001166460 0.002913259 2 6 0.001445256 0.000727787 0.003050386 3 6 0.002939895 0.000529670 -0.009300190 4 6 0.002938355 -0.000517645 -0.009308447 5 6 0.001436388 -0.000730566 0.003052253 6 6 -0.000930941 0.001167877 0.002917697 7 1 0.001783509 -0.001192220 -0.002930194 8 1 0.000057647 0.000074476 0.000181495 9 1 -0.000039584 0.000057392 0.000236262 10 6 0.017324023 -0.012429316 -0.023156118 11 6 0.017329087 0.012467844 -0.023185765 12 1 -0.000040763 -0.000057634 0.000236916 13 1 0.000056753 -0.000073872 0.000182027 14 1 -0.000308561 -0.001351473 -0.001029619 15 1 -0.000309073 0.001351087 -0.001025199 16 1 0.001784282 0.001196924 -0.002933610 17 16 -0.031653938 -0.000013573 0.040925948 18 8 -0.009493295 0.000027046 0.001785042 19 8 -0.003393917 -0.000067343 0.017387857 ------------------------------------------------------------------- Cartesian Forces: Max 0.040925948 RMS 0.009676373 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001616835 at pt 36 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.66437 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908787 0.700319 -0.416092 2 6 0 -1.824566 1.409370 0.111402 3 6 0 -0.720356 0.709417 0.609049 4 6 0 -0.720316 -0.710332 0.608095 5 6 0 -1.824346 -1.409781 0.109355 6 6 0 -2.908657 -0.700166 -0.417166 7 1 0 0.745727 2.319898 0.517221 8 1 0 -3.751391 1.241452 -0.844784 9 1 0 -1.821074 2.497382 0.094446 10 6 0 0.641406 1.270675 0.808354 11 6 0 0.641418 -1.271747 0.806687 12 1 0 -1.820641 -2.497766 0.090841 13 1 0 -3.751128 -1.240812 -0.846732 14 1 0 0.994268 -1.219050 1.850227 15 1 0 0.994126 1.216851 1.851866 16 1 0 0.745893 -2.320626 0.514422 17 16 0 1.645497 0.000218 -0.210973 18 8 0 3.033760 -0.001072 0.188692 19 8 0 1.380436 0.002488 -1.635634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398763 0.000000 3 C 2.416656 1.398880 0.000000 4 C 2.797909 2.441149 1.419750 0.000000 5 C 2.429944 2.819152 2.441206 1.398875 0.000000 6 C 1.400485 2.429976 2.797982 2.416630 1.398753 7 H 4.104824 2.756838 2.179789 3.367468 4.547762 8 H 1.089305 2.157578 3.403508 3.886867 3.413638 9 H 2.161760 1.088150 2.161762 3.430005 3.907193 10 C 3.798479 2.566320 1.486314 2.412215 3.708555 11 C 4.241248 3.708489 2.412157 1.486252 2.566187 12 H 3.415961 3.907193 3.430042 2.161755 1.088149 13 H 2.159393 3.413668 3.886936 3.403491 2.157579 14 H 4.904489 4.228231 2.863468 2.177496 3.318373 15 H 4.543475 3.318328 2.177506 2.863619 4.228395 16 H 4.832043 4.547808 3.367492 2.179814 2.756781 17 S 4.612343 3.759118 2.602433 2.602465 3.759058 18 O 6.014281 5.059511 3.843810 3.843441 5.058848 19 O 4.513500 3.911967 3.154627 3.155248 3.912814 6 7 8 9 10 6 C 0.000000 7 H 4.832017 0.000000 8 H 2.159384 4.821014 0.000000 9 H 3.415977 2.607433 2.487094 0.000000 10 C 4.241352 1.093851 4.693654 2.842232 0.000000 11 C 3.798363 3.604800 5.323561 4.558233 2.542422 12 H 2.161763 5.475211 4.311026 4.995150 4.558251 13 H 1.089304 5.895823 2.482265 4.311035 5.323649 14 H 4.543472 3.789834 5.986522 4.982047 2.721901 15 H 4.904608 1.749198 5.458247 3.557195 1.102826 16 H 4.104812 4.640525 5.895881 5.475299 3.604824 17 S 4.612306 2.592445 5.573937 4.283249 1.913449 18 O 6.013993 3.275658 6.974971 5.460821 2.779331 19 O 4.513835 3.226148 5.338176 4.412181 2.850885 11 12 13 14 15 11 C 0.000000 12 H 2.842058 0.000000 13 H 4.693530 2.487119 0.000000 14 H 1.102840 3.557283 5.458283 0.000000 15 H 2.722117 4.982218 5.986650 2.435902 0.000000 16 H 1.093838 2.607277 4.820990 1.749153 3.790003 17 S 1.913557 4.283121 5.573859 2.481786 2.481892 18 O 2.778458 5.459694 6.974508 2.898913 2.899930 19 O 2.852149 4.413488 5.338643 3.713827 3.713027 16 17 18 19 16 H 0.000000 17 S 2.592644 0.000000 18 O 3.274258 1.444648 0.000000 19 O 3.228350 1.449110 2.462043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2710545 0.7320351 0.6760494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7744932695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 0.000000 -0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656748735398E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733716 -0.000859352 0.003165717 2 6 0.001302663 0.000790410 0.002603304 3 6 0.003329052 0.000518658 -0.009188278 4 6 0.003327899 -0.000506322 -0.009197234 5 6 0.001294128 -0.000792480 0.002604738 6 6 -0.000739599 0.000860551 0.003169964 7 1 0.001533304 -0.000978971 -0.002794180 8 1 0.000024517 0.000055951 0.000244055 9 1 -0.000045877 0.000064300 0.000259974 10 6 0.014333276 -0.009328199 -0.020656130 11 6 0.014338802 0.009363655 -0.020689256 12 1 -0.000047014 -0.000064571 0.000260508 13 1 0.000023602 -0.000055429 0.000244647 14 1 -0.000156089 -0.001356285 -0.001070570 15 1 -0.000156589 0.001355828 -0.001065986 16 1 0.001534045 0.000983562 -0.002798081 17 16 -0.026558519 -0.000012976 0.035897029 18 8 -0.008568387 0.000026489 0.002793164 19 8 -0.004035500 -0.000064817 0.016216615 ------------------------------------------------------------------- Cartesian Forces: Max 0.035897029 RMS 0.008435479 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.001740123 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90860 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909265 0.699782 -0.413701 2 6 0 -1.823658 1.409956 0.113130 3 6 0 -0.717851 0.709775 0.602425 4 6 0 -0.717812 -0.710681 0.601464 5 6 0 -1.823444 -1.410368 0.111084 6 6 0 -2.909140 -0.699629 -0.414772 7 1 0 0.757769 2.312470 0.493688 8 1 0 -3.751339 1.241850 -0.842363 9 1 0 -1.821492 2.497955 0.096790 10 6 0 0.650760 1.265040 0.794231 11 6 0 0.650776 -1.266087 0.792539 12 1 0 -1.821069 -2.498341 0.093190 13 1 0 -3.751084 -1.241206 -0.844305 14 1 0 0.993490 -1.230900 1.841457 15 1 0 0.993343 1.228696 1.843136 16 1 0 0.757941 -2.313159 0.490853 17 16 0 1.638963 0.000215 -0.201886 18 8 0 3.029381 -0.001058 0.190506 19 8 0 1.378069 0.002454 -1.627172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400157 0.000000 3 C 2.415556 1.397309 0.000000 4 C 2.796862 2.440997 1.420457 0.000000 5 C 2.430461 2.820324 2.441057 1.397303 0.000000 6 C 1.399412 2.430494 2.796938 2.415528 1.400147 7 H 4.107464 2.761000 2.181263 3.365769 4.546270 8 H 1.089347 2.158050 3.401847 3.885782 3.414689 9 H 2.162701 1.088124 2.161314 3.430474 3.908349 10 C 3.801631 2.570534 1.489364 2.411146 3.707584 11 C 4.241881 3.707510 2.411082 1.489302 2.570401 12 H 3.416007 3.908349 3.430513 2.161307 1.088123 13 H 2.159054 3.414720 3.885854 3.401830 2.158050 14 H 4.903547 4.230550 2.868817 2.176411 3.310818 15 H 4.539098 3.310781 2.176425 2.868969 4.230714 16 H 4.831608 4.546308 3.365790 2.181288 2.760943 17 S 4.606587 3.751846 2.589395 2.589427 3.751794 18 O 6.010305 5.054596 3.836237 3.835871 5.053946 19 O 4.509990 3.906503 3.140746 3.141352 3.907336 6 7 8 9 10 6 C 0.000000 7 H 4.831590 0.000000 8 H 2.159045 4.823206 0.000000 9 H 3.416023 2.616203 2.486788 0.000000 10 C 4.241993 1.094937 4.696536 2.849304 0.000000 11 C 3.801510 3.592608 5.323652 4.556774 2.531128 12 H 2.162705 5.473090 4.311640 4.996297 4.556801 13 H 1.089346 5.894794 2.483057 4.311648 5.323749 14 H 4.539090 3.798357 5.985882 4.987218 2.728345 15 H 4.903668 1.746732 5.451980 3.547399 1.104031 16 H 4.107447 4.625630 5.894842 5.473169 3.592636 17 S 4.606555 2.570380 5.568414 4.278161 1.889068 18 O 6.010025 3.256464 6.970639 5.457547 2.761400 19 O 4.510321 3.196716 5.335059 4.408714 2.826003 11 12 13 14 15 11 C 0.000000 12 H 2.849133 0.000000 13 H 4.696409 2.486814 0.000000 14 H 1.104047 3.547476 5.452009 0.000000 15 H 2.728561 4.987387 5.986012 2.459596 0.000000 16 H 1.094924 2.616050 4.823177 1.746683 3.798528 17 S 1.889157 4.278046 5.568343 2.471342 2.471458 18 O 2.760526 5.456442 6.970187 2.895342 2.896365 19 O 2.827216 4.410000 5.335520 3.701411 3.700637 16 17 18 19 16 H 0.000000 17 S 2.570561 0.000000 18 O 3.255067 1.444726 0.000000 19 O 3.198851 1.448969 2.455768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891183 0.7346239 0.6772305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1611256602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000226 0.000000 -0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692805764944E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.21D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.62D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582546 -0.000606736 0.003376141 2 6 0.001181098 0.000804346 0.002133901 3 6 0.003529087 0.000482845 -0.008936454 4 6 0.003528278 -0.000470395 -0.008946036 5 6 0.001173017 -0.000805611 0.002134884 6 6 -0.000588430 0.000607777 0.003380281 7 1 0.001245796 -0.000753343 -0.002614730 8 1 -0.000012671 0.000037433 0.000310716 9 1 -0.000049164 0.000066489 0.000277395 10 6 0.011280217 -0.006086261 -0.017890350 11 6 0.011285734 0.006117297 -0.017926265 12 1 -0.000050243 -0.000066764 0.000277810 13 1 -0.000013605 -0.000037012 0.000311373 14 1 -0.000061742 -0.001374387 -0.001056346 15 1 -0.000062242 0.001373763 -0.001051611 16 1 0.001246418 0.000757702 -0.002619059 17 16 -0.021071115 -0.000011441 0.030397898 18 8 -0.007404294 0.000025812 0.003803676 19 8 -0.004573594 -0.000061514 0.014636777 ------------------------------------------------------------------- Cartesian Forces: Max 0.030397898 RMS 0.007120458 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 = 0.000001710 at pt 33 Maximum DWI gradient std dev = 0.001981829 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 4.15277 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909727 0.699342 -0.410715 2 6 0 -1.822687 1.410640 0.114759 3 6 0 -0.714797 0.710160 0.594884 4 6 0 -0.714759 -0.711055 0.593914 5 6 0 -1.822480 -1.411052 0.112713 6 6 0 -2.909607 -0.699188 -0.411783 7 1 0 0.768913 2.306077 0.467925 8 1 0 -3.751682 1.242137 -0.838805 9 1 0 -1.822008 2.498635 0.099687 10 6 0 0.659204 1.261152 0.779990 11 6 0 0.659225 -1.262174 0.778265 12 1 0 -1.821595 -2.499024 0.096091 13 1 0 -3.751436 -1.241489 -0.840741 14 1 0 0.993239 -1.245117 1.831505 15 1 0 0.993086 1.242904 1.833231 16 1 0 0.769090 -2.306724 0.465043 17 16 0 1.633048 0.000212 -0.192966 18 8 0 3.025029 -0.001041 0.193291 19 8 0 1.374973 0.002415 -1.618314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401329 0.000000 3 C 2.414346 1.395927 0.000000 4 C 2.795781 2.441042 1.421216 0.000000 5 C 2.431018 2.821693 2.441105 1.395921 0.000000 6 C 1.398530 2.431052 2.795860 2.414318 1.401319 7 H 4.109258 2.764584 2.182765 3.364557 4.545167 8 H 1.089391 2.158401 3.400166 3.884655 3.415644 9 H 2.163585 1.088100 2.160966 3.431089 3.909709 10 C 3.804035 2.573842 1.491889 2.410808 3.707382 11 C 4.242480 3.707298 2.410740 1.491827 2.573710 12 H 3.416201 3.909708 3.431131 2.160959 1.088099 13 H 2.158754 3.415675 3.884730 3.400148 2.158402 14 H 4.903225 4.234348 2.875713 2.175800 3.303036 15 H 4.534612 3.303008 2.175818 2.875865 4.234510 16 H 4.830847 4.545195 3.364575 2.182790 2.764525 17 S 4.601414 3.745144 2.576259 2.576291 3.745100 18 O 6.006388 5.049689 3.827973 3.827614 5.049055 19 O 4.505847 3.900214 3.125106 3.125696 3.901032 6 7 8 9 10 6 C 0.000000 7 H 4.830840 0.000000 8 H 2.158745 4.824447 0.000000 9 H 3.416218 2.624032 2.486604 0.000000 10 C 4.242601 1.096034 4.698592 2.854923 0.000000 11 C 3.803910 3.583400 5.323775 4.556387 2.523326 12 H 2.163589 5.471562 4.312256 4.997660 4.556424 13 H 1.089390 5.893334 2.483627 4.312264 5.323882 14 H 4.534599 3.810597 5.985921 4.994044 2.738366 15 H 4.903349 1.744893 5.445420 3.536493 1.105047 16 H 4.109235 4.612802 5.893370 5.471631 3.583434 17 S 4.601386 2.549612 5.563704 4.273777 1.866811 18 O 6.006116 3.238561 6.966672 5.454439 2.744900 19 O 4.506173 3.166475 5.331710 4.404921 2.801536 11 12 13 14 15 11 C 0.000000 12 H 2.854755 0.000000 13 H 4.698461 2.486631 0.000000 14 H 1.105065 3.536556 5.445443 0.000000 15 H 2.738582 4.994208 5.986053 2.488022 0.000000 16 H 1.096021 2.623881 4.824413 1.744840 3.810770 17 S 1.866879 4.273674 5.563641 2.461438 2.461566 18 O 2.744026 5.453359 6.966233 2.891304 2.892334 19 O 2.802690 4.406181 5.332166 3.688266 3.687521 16 17 18 19 16 H 0.000000 17 S 2.549774 0.000000 18 O 3.237171 1.444578 0.000000 19 O 3.168531 1.448525 2.450430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3065288 0.7372907 0.6782914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5377644914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000206 0.000000 -0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.723317898294E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493785 -0.000409215 0.003531122 2 6 0.001067081 0.000769365 0.001651407 3 6 0.003534155 0.000432129 -0.008520090 4 6 0.003533615 -0.000419861 -0.008530137 5 6 0.001059544 -0.000769733 0.001651912 6 6 -0.000499601 0.000410180 0.003535195 7 1 0.000935526 -0.000532190 -0.002391445 8 1 -0.000053717 0.000020168 0.000378374 9 1 -0.000049603 0.000063755 0.000284024 10 6 0.008323557 -0.002949801 -0.015010065 11 6 0.008328560 0.002975187 -0.015047627 12 1 -0.000050611 -0.000064012 0.000284318 13 1 -0.000054662 -0.000019855 0.000379096 14 1 -0.000024704 -0.001393033 -0.000997078 15 1 -0.000025190 0.001392149 -0.000992247 16 1 0.000935943 0.000536204 -0.002396113 17 16 -0.015482105 -0.000009052 0.024731248 18 8 -0.006044524 0.000025100 0.004758894 19 8 -0.004939479 -0.000057483 0.012699214 ------------------------------------------------------------------- Cartesian Forces: Max 0.024731248 RMS 0.005818332 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 = 0.000001352 at pt 33 Maximum DWI gradient std dev = 0.002354308 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 4.39681 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910237 0.698988 -0.406990 2 6 0 -1.821642 1.411405 0.116219 3 6 0 -0.711206 0.710565 0.586321 4 6 0 -0.711168 -0.711447 0.585341 5 6 0 -1.821442 -1.411818 0.114174 6 6 0 -2.910123 -0.698833 -0.408054 7 1 0 0.778497 2.301096 0.439845 8 1 0 -3.752625 1.242286 -0.833698 9 1 0 -1.822619 2.499401 0.103165 10 6 0 0.666439 1.259524 0.765789 11 6 0 0.666465 -1.260523 0.764026 12 1 0 -1.822219 -2.499794 0.099571 13 1 0 -3.752392 -1.241635 -0.835624 14 1 0 0.993093 -1.262392 1.820507 15 1 0 0.992934 1.260165 1.822292 16 1 0 0.778678 -2.301697 0.436903 17 16 0 1.628056 0.000209 -0.184396 18 8 0 3.020893 -0.001022 0.197349 19 8 0 1.371053 0.002372 -1.609250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402258 0.000000 3 C 2.412994 1.394719 0.000000 4 C 2.794630 2.441256 1.422012 0.000000 5 C 2.431582 2.823224 2.441322 1.394713 0.000000 6 C 1.397821 2.431617 2.794713 2.412964 1.402247 7 H 4.109822 2.767129 2.184138 3.363880 4.544389 8 H 1.089436 2.158620 3.398443 3.883453 3.416460 9 H 2.164407 1.088075 2.160698 3.431817 3.911235 10 C 3.805552 2.575957 1.493811 2.411450 3.708129 11 C 4.243084 3.708036 2.411378 1.493749 2.575826 12 H 3.416518 3.911234 3.431862 2.160692 1.088074 13 H 2.158464 3.416493 3.883532 3.398424 2.158622 14 H 4.903544 4.239873 2.884512 2.175702 3.294770 15 H 4.529830 3.294752 2.175724 2.884661 4.240032 16 H 4.829530 4.544406 3.363896 2.184163 2.767067 17 S 4.597167 3.739286 2.563349 2.563381 3.739251 18 O 6.002795 5.044965 3.819191 3.818838 5.044350 19 O 4.501128 3.893060 3.107712 3.108282 3.893860 6 7 8 9 10 6 C 0.000000 7 H 4.829537 0.000000 8 H 2.158454 4.824320 0.000000 9 H 3.416535 2.630301 2.486559 0.000000 10 C 4.243214 1.097118 4.699659 2.858633 0.000000 11 C 3.805424 3.578097 5.324015 4.557336 2.520048 12 H 2.164412 5.470653 4.312844 4.999196 4.557382 13 H 1.089434 5.891241 2.483922 4.312852 5.324133 14 H 4.529810 3.827627 5.986657 5.002858 2.753034 15 H 4.903669 1.743754 5.438284 3.523981 1.105801 16 H 4.109791 4.602794 5.891261 5.470710 3.578136 17 S 4.597146 2.530911 5.560223 4.270342 1.847549 18 O 6.002533 3.222870 6.963435 5.451660 2.730486 19 O 4.501448 3.135928 5.328316 4.400803 2.778079 11 12 13 14 15 11 C 0.000000 12 H 2.858468 0.000000 13 H 4.699525 2.486588 0.000000 14 H 1.105822 3.524027 5.438299 0.000000 15 H 2.753249 5.003013 5.986789 2.522558 0.000000 16 H 1.097107 2.630152 4.824277 1.743700 3.827802 17 S 1.847595 4.270251 5.560170 2.452953 2.453094 18 O 2.729615 5.450610 6.963012 2.887503 2.888538 19 O 2.779170 4.402032 5.328765 3.675012 3.674302 16 17 18 19 16 H 0.000000 17 S 2.531052 0.000000 18 O 3.221493 1.444204 0.000000 19 O 3.137894 1.447847 2.446586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3227035 0.7399735 0.6791594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8894811448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000160 0.000000 -0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748634316308E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490588 -0.000264176 0.003617389 2 6 0.000943727 0.000688610 0.001173594 3 6 0.003347420 0.000371802 -0.007925907 4 6 0.003347047 -0.000360139 -0.007936128 5 6 0.000936783 -0.000688031 0.001173581 6 6 -0.000496262 0.000265173 0.003621390 7 1 0.000628566 -0.000338481 -0.002129816 8 1 -0.000097167 0.000005619 0.000441662 9 1 -0.000047172 0.000056260 0.000274588 10 6 0.005677860 -0.000251064 -0.012234627 11 6 0.005681914 0.000270029 -0.012272281 12 1 -0.000048101 -0.000056473 0.000274764 13 1 -0.000098111 -0.000005408 0.000442441 14 1 -0.000035243 -0.001391960 -0.000908147 15 1 -0.000035682 0.001390739 -0.000903308 16 1 0.000628717 0.000342076 -0.002134684 17 16 -0.010214321 -0.000006168 0.019314974 18 8 -0.004584518 0.000024480 0.005575906 19 8 -0.005044870 -0.000052887 0.010534610 ------------------------------------------------------------------- Cartesian Forces: Max 0.019314974 RMS 0.004641293 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 = 0.000000898 at pt 33 Maximum DWI gradient std dev = 0.002847589 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 = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 4.64071 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910917 0.698710 -0.402414 2 6 0 -1.820548 1.412210 0.117403 3 6 0 -0.707193 0.710972 0.576801 4 6 0 -0.707156 -0.711840 0.575808 5 6 0 -1.820356 -1.412621 0.115358 6 6 0 -2.910810 -0.698554 -0.403473 7 1 0 0.785786 2.297811 0.409858 8 1 0 -3.754431 1.242285 -0.826644 9 1 0 -1.823307 2.500206 0.107083 10 6 0 0.672179 1.260482 0.751884 11 6 0 0.672209 -1.261461 0.750073 12 1 0 -1.822920 -2.500601 0.103491 13 1 0 -3.754211 -1.241631 -0.828558 14 1 0 0.992552 -1.283017 1.808720 15 1 0 0.992386 1.280768 1.810572 16 1 0 0.785968 -2.298364 0.406841 17 16 0 1.624329 0.000206 -0.176428 18 8 0 3.017250 -0.000999 0.202934 19 8 0 1.366365 0.002324 -1.600332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402925 0.000000 3 C 2.411516 1.393679 0.000000 4 C 2.793409 2.441591 1.422812 0.000000 5 C 2.432104 2.824832 2.441661 1.393673 0.000000 6 C 1.397264 2.432140 2.793497 2.411485 1.402914 7 H 4.108834 2.768175 2.185158 3.363691 4.543789 8 H 1.089477 2.158704 3.396706 3.882185 3.417095 9 H 2.165149 1.088048 2.160487 3.432599 3.912837 10 C 3.806122 2.576678 1.495086 2.413218 3.709903 11 C 4.243735 3.709801 2.413144 1.495024 2.576547 12 H 3.416909 3.912837 3.432647 2.160481 1.088047 13 H 2.158163 3.417129 3.882269 3.396685 2.158706 14 H 4.904429 4.247156 2.895298 2.176079 3.285837 15 H 4.524586 3.285832 2.176104 2.895440 4.247307 16 H 4.827453 4.543793 3.363705 2.185183 2.768109 17 S 4.594283 3.734604 2.551183 2.551214 3.734579 18 O 5.999934 5.040711 3.810270 3.809925 5.040118 19 O 4.496120 3.885204 3.088969 3.089516 3.885982 6 7 8 9 10 6 C 0.000000 7 H 4.827476 0.000000 8 H 2.158153 4.822514 0.000000 9 H 3.416927 2.634388 2.486655 0.000000 10 C 4.243875 1.098153 4.699676 2.860093 0.000000 11 C 3.805989 3.577299 5.324464 4.559734 2.521944 12 H 2.165154 5.470280 4.313361 5.000808 4.559789 13 H 1.089476 5.888370 2.483917 4.313370 5.324593 14 H 4.524558 3.849922 5.988000 5.013722 2.772892 15 H 4.904554 1.743291 5.430347 3.509563 1.106240 16 H 4.108791 4.596176 5.888369 5.470324 3.577343 17 S 4.594268 2.515129 5.558471 4.268088 1.832116 18 O 5.999684 3.210418 6.961426 5.449423 2.718831 19 O 4.496434 3.105994 5.325283 4.396441 2.756406 11 12 13 14 15 11 C 0.000000 12 H 2.859931 0.000000 13 H 4.699539 2.486686 0.000000 14 H 1.106262 3.509586 5.430351 0.000000 15 H 2.773103 5.013863 5.988129 2.563786 0.000000 16 H 1.098142 2.634239 4.822460 1.743236 3.850098 17 S 1.832141 4.268011 5.558429 2.446756 2.446908 18 O 2.717967 5.448408 6.961023 2.884705 2.885742 19 O 2.757429 4.397634 5.325726 3.662441 3.661769 16 17 18 19 16 H 0.000000 17 S 2.515249 0.000000 18 O 3.209063 1.443657 0.000000 19 O 3.107856 1.447085 2.444832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3369995 0.7425518 0.6797458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1976357303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000082 0.000000 -0.000669 Rot= 1.000000 -0.000001 -0.000100 0.000000 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) = -0.769519840681E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586818 -0.000165117 0.003628432 2 6 0.000795226 0.000572348 0.000729243 3 6 0.002995526 0.000305478 -0.007173577 4 6 0.002995231 -0.000294923 -0.007183537 5 6 0.000788861 -0.000570848 0.000728671 6 6 -0.000592288 0.000166273 0.003632295 7 1 0.000361483 -0.000194866 -0.001846159 8 1 -0.000139563 -0.000004874 0.000493196 9 1 -0.000041937 0.000045150 0.000245214 10 6 0.003562986 0.001677625 -0.009810939 11 6 0.003565908 -0.001665025 -0.009846994 12 1 -0.000042788 -0.000045293 0.000245271 13 1 -0.000140486 0.000005008 0.000494011 14 1 -0.000072826 -0.001348504 -0.000808383 15 1 -0.000073174 0.001346925 -0.000803652 16 1 0.000361350 0.000198025 -0.001851042 17 16 -0.005751371 -0.000003429 0.014601516 18 8 -0.003180175 0.000024076 0.006159399 19 8 -0.004805142 -0.000048029 0.008367035 ------------------------------------------------------------------- Cartesian Forces: Max 0.014601516 RMS 0.003688977 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 = 0.000000437 at pt 33 Maximum DWI gradient std dev = 0.003455497 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 = 0.24380 NET REACTION COORDINATE UP TO THIS POINT = 4.88451 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911951 0.698496 -0.396961 2 6 0 -1.819486 1.412988 0.118200 3 6 0 -0.702996 0.711356 0.566598 4 6 0 -0.702959 -0.712209 0.565591 5 6 0 -1.819304 -1.413396 0.116153 6 6 0 -2.911852 -0.698337 -0.398014 7 1 0 0.790385 2.296156 0.378880 8 1 0 -3.757341 1.242151 -0.817429 9 1 0 -1.824022 2.500976 0.111073 10 6 0 0.676340 1.263832 0.738490 11 6 0 0.676373 -1.264796 0.736627 12 1 0 -1.823649 -2.501373 0.107481 13 1 0 -3.757138 -1.241496 -0.819328 14 1 0 0.991218 -1.306493 1.796452 15 1 0 0.991045 1.304211 1.798383 16 1 0 0.790562 -2.296660 0.375774 17 16 0 1.622079 0.000205 -0.169270 18 8 0 3.014358 -0.000972 0.210127 19 8 0 1.361232 0.002272 -1.591972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403343 0.000000 3 C 2.409999 1.392803 0.000000 4 C 2.792175 2.441978 1.423565 0.000000 5 C 2.432541 2.826385 2.442051 1.392797 0.000000 6 C 1.396833 2.432578 2.792267 2.409966 1.403332 7 H 4.106305 2.767556 2.185639 3.363807 4.543157 8 H 1.089513 2.158673 3.395041 3.880918 3.417528 9 H 2.165785 1.088020 2.160311 3.433355 3.914378 10 C 3.805875 2.576073 1.495775 2.416009 3.712559 11 C 4.244480 3.712451 2.415935 1.495715 2.575941 12 H 3.417312 3.914378 3.433406 2.160305 1.088019 13 H 2.157847 3.417564 3.881006 3.395020 2.158675 14 H 4.905688 4.255839 2.907682 2.176793 3.276258 15 H 4.518828 3.276268 2.176820 2.907813 4.255978 16 H 4.824591 4.543147 3.363820 2.185662 2.767482 17 S 4.593134 3.731348 2.540317 2.540345 3.731333 18 O 5.998246 5.037240 3.801737 3.801402 5.036672 19 O 4.491422 3.877083 3.069733 3.070252 3.877837 6 7 8 9 10 6 C 0.000000 7 H 4.824636 0.000000 8 H 2.157836 4.819118 0.000000 9 H 3.417330 2.636056 2.486861 0.000000 10 C 4.244628 1.099099 4.698817 2.859368 0.000000 11 C 3.805739 3.580693 5.325195 4.563368 2.528629 12 H 2.165790 5.470202 4.313768 5.002349 4.563429 13 H 1.089512 5.884781 2.483648 4.313778 5.325335 14 H 4.518793 3.876715 5.989723 5.026221 2.797321 15 H 4.905809 1.743332 5.421577 3.493403 1.106365 16 H 4.106246 4.592817 5.884755 5.470230 3.580742 17 S 4.593127 2.502713 5.558840 4.267090 1.820770 18 O 5.998010 3.201770 6.961116 5.447887 2.710208 19 O 4.491730 3.077666 5.323252 4.392007 2.737090 11 12 13 14 15 11 C 0.000000 12 H 2.859206 0.000000 13 H 4.698677 2.486895 0.000000 14 H 1.106389 3.493399 5.421570 0.000000 15 H 2.797524 5.026342 5.989848 2.610704 0.000000 16 H 1.099089 2.635904 4.819048 1.743278 3.876890 17 S 1.820779 4.267027 5.558810 2.443258 2.443418 18 O 2.709359 5.446912 6.960736 2.883385 2.884415 19 O 2.738041 4.393159 5.323688 3.651191 3.650560 16 17 18 19 16 H 0.000000 17 S 2.502814 0.000000 18 O 3.200451 1.443047 0.000000 19 O 3.079412 1.446419 2.445485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490952 0.7448692 0.6799784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4481430148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 -0.000655 Rot= 1.000000 -0.000001 -0.000111 0.000000 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) = -0.786918248213E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772228 -0.000101921 0.003572407 2 6 0.000615146 0.000438845 0.000350336 3 6 0.002536115 0.000238825 -0.006327944 4 6 0.002535840 -0.000229828 -0.006337203 5 6 0.000609281 -0.000436575 0.000349209 6 6 -0.000777413 0.000103355 0.003576011 7 1 0.000165869 -0.000110168 -0.001565461 8 1 -0.000176204 -0.000010813 0.000526483 9 1 -0.000034706 0.000032784 0.000197087 10 6 0.002086102 0.002691002 -0.007896335 11 6 0.002088005 -0.002683808 -0.007929415 12 1 -0.000035494 -0.000032838 0.000197022 13 1 -0.000177084 0.000010908 0.000527292 14 1 -0.000112277 -0.001250635 -0.000713554 15 1 -0.000112506 0.001248757 -0.000709047 16 1 0.000165503 0.000112933 -0.001570157 17 16 -0.002417175 -0.000001485 0.010871770 18 8 -0.001997784 0.000023931 0.006445829 19 8 -0.004188992 -0.000043269 0.006435671 ------------------------------------------------------------------- Cartesian Forces: Max 0.010871770 RMS 0.002985669 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 = 0.000000107 at pt 32 Maximum DWI gradient std dev = 0.004203993 at pt 36 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 = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 5.12837 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913562 0.698329 -0.390656 2 6 0 -1.818575 1.413673 0.118542 3 6 0 -0.698893 0.711694 0.556059 4 6 0 -0.698857 -0.712533 0.555036 5 6 0 -1.818403 -1.414077 0.116493 6 6 0 -2.913472 -0.698168 -0.391702 7 1 0 0.792559 2.295645 0.347865 8 1 0 -3.761519 1.241935 -0.806065 9 1 0 -1.824709 2.501642 0.114627 10 6 0 0.679144 1.268854 0.725617 11 6 0 0.679180 -1.269808 0.723698 12 1 0 -1.824352 -2.502039 0.111032 13 1 0 -3.761334 -1.241278 -0.807948 14 1 0 0.988979 -1.331662 1.783907 15 1 0 0.988800 1.329335 1.785922 16 1 0 0.792728 -2.296101 0.344658 17 16 0 1.621268 0.000204 -0.162974 18 8 0 3.012314 -0.000940 0.218818 19 8 0 1.356222 0.002217 -1.584434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403565 0.000000 3 C 2.408569 1.392079 0.000000 4 C 2.791019 2.442345 1.424227 0.000000 5 C 2.432865 2.827751 2.442422 1.392073 0.000000 6 C 1.396498 2.432904 2.791115 2.408535 1.403554 7 H 4.102702 2.765589 2.185561 3.363983 4.542323 8 H 1.089543 2.158570 3.393555 3.879748 3.417779 9 H 2.166299 1.087993 2.160147 3.434010 3.915725 10 C 3.805141 2.574512 1.496049 2.419479 3.715762 11 C 4.245367 3.715651 2.419409 1.495991 2.574380 12 H 3.417664 3.915724 3.434063 2.160142 1.087992 13 H 2.157528 3.417816 3.879840 3.393533 2.158572 14 H 4.907078 4.265286 2.920929 2.177667 3.266260 15 H 4.512659 3.266286 2.177694 2.921043 4.265407 16 H 4.821191 4.542296 3.363994 2.185583 2.765507 17 S 4.593898 3.729566 2.531082 2.531109 3.729562 18 O 5.998037 5.034747 3.794027 3.793705 5.034209 19 O 4.487843 3.869324 3.050994 3.051483 3.870050 6 7 8 9 10 6 C 0.000000 7 H 4.821260 0.000000 8 H 2.157517 4.814715 0.000000 9 H 3.417683 2.635702 2.487121 0.000000 10 C 4.245523 1.099936 4.697474 2.856983 0.000000 11 C 3.805002 3.586999 5.326240 4.567741 2.538663 12 H 2.166305 5.470109 4.314050 5.003683 4.567805 13 H 1.089541 5.880789 2.483214 4.314060 5.326390 14 H 4.512617 3.906169 5.991543 5.039599 2.824652 15 H 4.907193 1.743638 5.412168 3.476113 1.106251 16 H 4.102625 4.591747 5.880734 5.470121 3.587051 17 S 4.593899 2.493344 5.561461 4.267201 1.812915 18 O 5.997817 3.196603 6.962754 5.447069 2.704238 19 O 4.488144 3.051443 5.322972 4.387739 2.720135 11 12 13 14 15 11 C 0.000000 12 H 2.856821 0.000000 13 H 4.697331 2.487155 0.000000 14 H 1.106275 3.476079 5.412149 0.000000 15 H 2.824842 5.039694 5.991660 2.660998 0.000000 16 H 1.099928 2.635546 4.814627 1.743587 3.906337 17 S 1.812911 4.267154 5.561445 2.442130 2.442293 18 O 2.703414 5.446142 6.962399 2.883437 2.884450 19 O 2.721012 4.388845 5.323401 3.641403 3.640815 16 17 18 19 16 H 0.000000 17 S 2.493429 0.000000 18 O 3.195335 1.442490 0.000000 19 O 3.053062 1.445960 2.448340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592722 0.7467932 0.6798295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6391779345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000114 0.000000 -0.000627 Rot= 1.000000 -0.000001 -0.000120 0.000000 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) = -0.801623650656E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010285 -0.000063432 0.003470391 2 6 0.000410787 0.000307874 0.000056697 3 6 0.002039428 0.000179513 -0.005475628 4 6 0.002039148 -0.000172339 -0.005483909 5 6 0.000405336 -0.000305082 0.000055071 6 6 -0.001015099 0.000065222 0.003473600 7 1 0.000048460 -0.000073838 -0.001308548 8 1 -0.000203619 -0.000012923 0.000539774 9 1 -0.000027342 0.000021633 0.000137816 10 6 0.001174476 0.002929534 -0.006474063 11 6 0.001175666 -0.002926334 -0.006503400 12 1 -0.000028090 -0.000021590 0.000137636 13 1 -0.000204438 0.000013015 0.000540539 14 1 -0.000137048 -0.001106298 -0.000630375 15 1 -0.000137160 0.001104253 -0.000626187 16 1 0.000047954 0.000076268 -0.001312888 17 16 -0.000204150 -0.000000590 0.008100410 18 8 -0.001126449 0.000023933 0.006442722 19 8 -0.003247573 -0.000038820 0.004860342 ------------------------------------------------------------------- Cartesian Forces: Max 0.008100410 RMS 0.002475435 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.005025624 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 5.37238 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915966 0.698196 -0.383502 2 6 0 -1.817944 1.414223 0.118425 3 6 0 -0.695111 0.711979 0.545428 4 6 0 -0.695075 -0.712805 0.544389 5 6 0 -1.817783 -1.414621 0.116372 6 6 0 -2.915886 -0.698030 -0.384543 7 1 0 0.793021 2.295639 0.317427 8 1 0 -3.767049 1.241697 -0.792666 9 1 0 -1.825349 2.502168 0.117286 10 6 0 0.680961 1.274673 0.713100 11 6 0 0.680999 -1.275623 0.711123 12 1 0 -1.825011 -2.502563 0.113685 13 1 0 -3.766885 -1.241038 -0.794531 14 1 0 0.985970 -1.357238 1.771134 15 1 0 0.985786 1.354856 1.773238 16 1 0 0.793177 -2.296048 0.314111 17 16 0 1.621691 0.000204 -0.157462 18 8 0 3.011043 -0.000902 0.228814 19 8 0 1.352022 0.002159 -1.577798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403666 0.000000 3 C 2.407343 1.391485 0.000000 4 C 2.790029 2.442647 1.424784 0.000000 5 C 2.433079 2.828844 2.442725 1.391480 0.000000 6 C 1.396226 2.433118 2.790128 2.407308 1.403655 7 H 4.098745 2.762903 2.185063 3.364026 4.541227 8 H 1.089565 2.158440 3.392330 3.878765 3.417896 9 H 2.166691 1.087971 2.159981 3.434528 3.916796 10 C 3.804307 2.572477 1.496100 2.423223 3.719154 11 C 4.246449 3.719043 2.423158 1.496044 2.572346 12 H 3.417928 3.916795 3.434582 2.159976 1.087970 13 H 2.157228 3.417934 3.878861 3.392308 2.158443 14 H 4.908398 4.274853 2.934288 2.178557 3.256157 15 H 4.506262 3.256199 2.178583 2.934379 4.274951 16 H 4.817666 4.541184 3.364035 2.185082 2.762812 17 S 4.596588 3.729162 2.523539 2.523566 3.729168 18 O 5.999426 5.033277 3.787350 3.787044 5.032773 19 O 4.486260 3.862613 3.033592 3.034050 3.863306 6 7 8 9 10 6 C 0.000000 7 H 4.817759 0.000000 8 H 2.157217 4.810129 0.000000 9 H 3.417948 2.634117 2.487368 0.000000 10 C 4.246609 1.100675 4.696085 2.853652 0.000000 11 C 3.804166 3.594643 5.327609 4.572322 2.550297 12 H 2.166698 5.469766 4.314217 5.004732 4.572386 13 H 1.089563 5.876842 2.482736 4.314228 5.327766 14 H 4.506215 3.936242 5.993223 5.053092 2.852967 15 H 4.908503 1.744022 5.402417 3.458465 1.106001 16 H 4.098650 4.591688 5.876756 5.469761 3.594695 17 S 4.596597 2.486209 5.566266 4.268184 1.807518 18 O 5.999223 3.193990 6.966348 5.446878 2.700168 19 O 4.486553 3.027277 5.325202 4.383952 2.705148 11 12 13 14 15 11 C 0.000000 12 H 2.853489 0.000000 13 H 4.695941 2.487404 0.000000 14 H 1.106025 3.458399 5.402385 0.000000 15 H 2.853139 5.053155 5.993328 2.712094 0.000000 16 H 1.100667 2.633957 4.810021 1.743975 3.936400 17 S 1.807505 4.268152 5.566264 2.442595 2.442756 18 O 2.699377 5.446006 6.966023 2.884322 2.885306 19 O 2.705948 4.385007 5.325622 3.632808 3.632266 16 17 18 19 16 H 0.000000 17 S 2.486280 0.000000 18 O 3.192788 1.442050 0.000000 19 O 3.028759 1.445711 2.452796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681856 0.7482404 0.6793030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7779701210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 0.000000 -0.000596 Rot= 1.000000 -0.000001 -0.000127 0.000000 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) = -0.814165673988E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254428 -0.000040356 0.003344612 2 6 0.000197999 0.000193381 -0.000149199 3 6 0.001561511 0.000132695 -0.004687500 4 6 0.001561239 -0.000127377 -0.004694707 5 6 0.000192883 -0.000190329 -0.000151259 6 6 -0.001258798 0.000042491 0.003347314 7 1 -0.000008311 -0.000065990 -0.001083557 8 1 -0.000220929 -0.000012665 0.000536481 9 1 -0.000022077 0.000012925 0.000078169 10 6 0.000652422 0.002689111 -0.005415580 11 6 0.000653228 -0.002688591 -0.005440931 12 1 -0.000022804 -0.000012800 0.000077883 13 1 -0.000221667 0.000012781 0.000537162 14 1 -0.000144768 -0.000937135 -0.000557541 15 1 -0.000144780 0.000935073 -0.000553740 16 1 -0.000008866 0.000068128 -0.001087428 17 16 0.001130866 -0.000000528 0.006068848 18 8 -0.000554004 0.000023859 0.006215896 19 8 -0.002088718 -0.000034674 0.003615076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215896 RMS 0.002089522 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005778922 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.61645 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919336 0.698082 -0.375477 2 6 0 -1.817715 1.414619 0.117890 3 6 0 -0.691806 0.712213 0.534827 4 6 0 -0.691771 -0.713027 0.533772 5 6 0 -1.817566 -1.415009 0.115831 6 6 0 -2.919266 -0.697910 -0.376511 7 1 0 0.792497 2.295623 0.287969 8 1 0 -3.773968 1.241484 -0.777350 9 1 0 -1.825985 2.502543 0.118768 10 6 0 0.682108 1.280576 0.700782 11 6 0 0.682147 -1.281526 0.698747 12 1 0 -1.825668 -2.502934 0.115157 13 1 0 -3.773825 -1.240822 -0.779198 14 1 0 0.982397 -1.382109 1.758162 15 1 0 0.982210 1.379665 1.760356 16 1 0 0.792639 -2.295987 0.284540 17 16 0 1.623114 0.000204 -0.152644 18 8 0 3.010384 -0.000858 0.239921 19 8 0 1.349358 0.002099 -1.572098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403712 0.000000 3 C 2.406396 1.391000 0.000000 4 C 2.789266 2.442864 1.425241 0.000000 5 C 2.433194 2.829629 2.442942 1.390995 0.000000 6 C 1.395992 2.433234 2.789366 2.406362 1.403700 7 H 4.095120 2.760127 2.184327 3.363845 4.539918 8 H 1.089580 2.158323 3.391410 3.878027 3.417929 9 H 2.166974 1.087956 2.159803 3.434904 3.917563 10 C 3.803686 2.570378 1.496067 2.426910 3.722461 11 C 4.247762 3.722351 2.426852 1.496014 2.570248 12 H 3.418089 3.917562 3.434958 2.159798 1.087955 13 H 2.156963 3.417967 3.878124 3.391388 2.158325 14 H 4.909493 4.284017 2.947149 2.179367 3.246248 15 H 4.499822 3.246304 2.179390 2.947216 4.284088 16 H 4.814439 4.539859 3.363850 2.184342 2.760028 17 S 4.601145 3.730021 2.517623 2.517649 3.730038 18 O 6.002400 5.032792 3.781752 3.781465 5.032327 19 O 4.487543 3.857670 3.018235 3.018659 3.858330 6 7 8 9 10 6 C 0.000000 7 H 4.814557 0.000000 8 H 2.156951 4.806113 0.000000 9 H 3.418109 2.632089 2.487556 0.000000 10 C 4.247924 1.101327 4.694999 2.849996 0.000000 11 C 3.803546 3.602348 5.329297 4.576711 2.562102 12 H 2.166980 5.469078 4.314291 5.005479 4.576773 13 H 1.089579 5.873380 2.482307 4.314302 5.329458 14 H 4.499770 3.965255 5.994587 5.066078 2.880646 15 H 4.909585 1.744390 5.392613 3.441166 1.105702 16 H 4.095006 4.591612 5.873263 5.469055 3.602399 17 S 4.601162 2.480527 5.573107 4.269854 1.803658 18 O 6.002217 3.192986 6.971778 5.447216 2.697283 19 O 4.487827 3.005029 5.330682 4.381102 2.691786 11 12 13 14 15 11 C 0.000000 12 H 2.849834 0.000000 13 H 4.694856 2.487592 0.000000 14 H 1.105724 3.441067 5.392569 0.000000 15 H 2.880796 5.066106 5.994677 2.761775 0.000000 16 H 1.101321 2.631930 4.805987 1.744346 3.965399 17 S 1.803639 4.269838 5.573120 2.443867 2.444021 18 O 2.696538 5.446407 6.971485 2.885419 2.886357 19 O 2.692509 4.382102 5.331093 3.625097 3.624602 16 17 18 19 16 H 0.000000 17 S 2.480586 0.000000 18 O 3.191864 1.441744 0.000000 19 O 3.006367 1.445613 2.458135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3764376 0.7491567 0.6784102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8724729715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000257 0.000000 -0.000565 Rot= 1.000000 -0.000001 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824914179547E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465285 -0.000026169 0.003210146 2 6 -0.000006878 0.000102244 -0.000275599 3 6 0.001135769 0.000098486 -0.004003992 4 6 0.001135508 -0.000094867 -0.004010190 5 6 -0.000011685 -0.000099177 -0.000278031 6 6 -0.001469149 0.000028563 0.003212267 7 1 -0.000029245 -0.000068660 -0.000890369 8 1 -0.000229064 -0.000011475 0.000522316 9 1 -0.000020460 0.000006641 0.000027572 10 6 0.000352336 0.002242070 -0.004592495 11 6 0.000352989 -0.002243226 -0.004613935 12 1 -0.000021179 -0.000006454 0.000027196 13 1 -0.000229711 0.000011627 0.000522887 14 1 -0.000141050 -0.000765855 -0.000490981 15 1 -0.000140988 0.000763899 -0.000487609 16 1 -0.000029775 0.000070526 -0.000893719 17 16 0.001869987 -0.000000896 0.004547546 18 8 -0.000215139 0.000023470 0.005850737 19 8 -0.000836982 -0.000030746 0.002616254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850737 RMS 0.001789100 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006353399 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.86052 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923758 0.697979 -0.366572 2 6 0 -1.817993 1.414865 0.117018 3 6 0 -0.689087 0.712402 0.524324 4 6 0 -0.689053 -0.713208 0.523252 5 6 0 -1.817857 -1.415246 0.114952 6 6 0 -2.923698 -0.697801 -0.367601 7 1 0 0.791500 2.295319 0.259906 8 1 0 -3.782238 1.241324 -0.760265 9 1 0 -1.826721 2.502779 0.119022 10 6 0 0.682766 1.286082 0.688632 11 6 0 0.682807 -1.287035 0.686542 12 1 0 -1.826428 -2.503163 0.115397 13 1 0 -3.782117 -1.240657 -0.762096 14 1 0 0.978427 -1.405374 1.745117 15 1 0 0.978238 1.402862 1.747401 16 1 0 0.791627 -2.295639 0.256364 17 16 0 1.625326 0.000203 -0.148487 18 8 0 3.010159 -0.000809 0.251925 19 8 0 1.348929 0.002038 -1.567421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403745 0.000000 3 C 2.405755 1.390604 0.000000 4 C 2.788753 2.442995 1.425611 0.000000 5 C 2.433229 2.830112 2.443071 1.390599 0.000000 6 C 1.395781 2.433268 2.788851 2.405721 1.403734 7 H 4.092323 2.757729 2.183502 3.363424 4.538508 8 H 1.089590 2.158240 3.390798 3.877552 3.417918 9 H 2.167163 1.087951 2.159613 3.435151 3.918038 10 C 3.803464 2.568487 1.496024 2.430309 3.725507 11 C 4.249311 3.725402 2.430259 1.495975 2.568360 12 H 3.418149 3.918037 3.435204 2.159608 1.087950 13 H 2.156741 3.417956 3.877648 3.390777 2.158243 14 H 4.910232 4.292367 2.959040 2.180031 3.236780 15 H 4.493474 3.236850 2.180052 2.959080 4.292409 16 H 4.811848 4.538433 3.363425 2.183513 2.757625 17 S 4.607452 3.732051 2.513246 2.513272 3.732078 18 O 6.006847 5.033227 3.777207 3.776943 5.032806 19 O 4.492463 3.855231 3.005582 3.005971 3.855854 6 7 8 9 10 6 C 0.000000 7 H 4.811988 0.000000 8 H 2.156729 4.803201 0.000000 9 H 3.418168 2.630203 2.487662 0.000000 10 C 4.249471 1.101902 4.694419 2.846460 0.000000 11 C 3.803327 3.609306 5.331274 4.580666 2.573118 12 H 2.167169 5.468077 4.314297 5.005943 4.580724 13 H 1.089588 5.870740 2.481982 4.314308 5.331436 14 H 4.493419 3.991982 5.995488 5.078061 2.906461 15 H 4.910308 1.744704 5.382993 3.424796 1.105411 16 H 4.092195 4.590959 5.870595 5.468037 3.609354 17 S 4.607476 2.475805 5.581792 4.272128 1.800742 18 O 6.006685 3.192916 6.978831 5.448029 2.695099 19 O 4.492737 2.984793 5.340057 4.379789 2.679985 11 12 13 14 15 11 C 0.000000 12 H 2.846302 0.000000 13 H 4.694279 2.487697 0.000000 14 H 1.105431 3.424667 5.382939 0.000000 15 H 2.906587 5.078053 5.995561 2.808237 0.000000 16 H 1.101897 2.630048 4.803060 1.744664 3.992108 17 S 1.800721 4.272128 5.581817 2.445376 2.445520 18 O 2.694408 5.447292 6.978572 2.886236 2.887117 19 O 2.680630 4.380731 5.340456 3.618148 3.617702 16 17 18 19 16 H 0.000000 17 S 2.475853 0.000000 18 O 3.191888 1.441559 0.000000 19 O 2.985984 1.445605 2.463679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3843590 0.7495042 0.6771660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9273808420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 0.000000 -0.000527 Rot= 1.000000 -0.000001 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834196737858E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619076 -0.000016663 0.003074664 2 6 -0.000191295 0.000036110 -0.000334942 3 6 0.000777532 0.000073827 -0.003439533 4 6 0.000777296 -0.000071620 -0.003444853 5 6 -0.000195784 -0.000033210 -0.000337702 6 6 -0.001622418 0.000019173 0.003076166 7 1 -0.000033574 -0.000070644 -0.000727618 8 1 -0.000229694 -0.000010305 0.000502431 9 1 -0.000022747 0.000002224 -0.000008596 10 6 0.000163560 0.001763682 -0.003927617 11 6 0.000164188 -0.001765789 -0.003945390 12 1 -0.000023451 -0.000002006 -0.000009043 13 1 -0.000230248 0.000010473 0.000502878 14 1 -0.000132134 -0.000609151 -0.000428151 15 1 -0.000132024 0.000607382 -0.000425235 16 1 -0.000034037 0.000072243 -0.000730443 17 16 0.002234891 -0.000001333 0.003376943 18 8 -0.000039551 0.000022590 0.005426820 19 8 0.000388567 -0.000026982 0.001799220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426820 RMS 0.001560097 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006622370 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 6.10453 # 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 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08742 -6.10453 2 -0.08649 -5.86052 3 -0.08542 -5.61645 4 -0.08416 -5.37238 5 -0.08269 -5.12837 6 -0.08095 -4.88451 7 -0.07886 -4.64071 8 -0.07633 -4.39681 9 -0.07328 -4.15277 10 -0.06968 -3.90860 11 -0.06552 -3.66437 12 -0.06086 -3.42011 13 -0.05576 -3.17582 14 -0.05028 -2.93153 15 -0.04452 -2.68723 16 -0.03858 -2.44293 17 -0.03256 -2.19863 18 -0.02659 -1.95433 19 -0.02081 -1.71003 20 -0.01540 -1.46573 21 -0.01055 -1.22143 22 -0.00650 -0.97712 23 -0.00341 -0.73282 24 -0.00138 -0.48853 25 -0.00031 -0.24428 26 0.00000 0.00000 27 -0.00023 0.24424 28 -0.00082 0.48849 29 -0.00161 0.73278 30 -0.00253 0.97707 31 -0.00350 1.22137 32 -0.00448 1.46567 33 -0.00543 1.70997 34 -0.00633 1.95426 35 -0.00718 2.19854 36 -0.00796 2.44282 37 -0.00869 2.68709 38 -0.00934 2.93136 39 -0.00994 3.17563 40 -0.01049 3.41990 41 -0.01098 3.66417 42 -0.01143 3.90845 43 -0.01184 4.15273 44 -0.01221 4.39702 45 -0.01255 4.64132 46 -0.01286 4.88563 47 -0.01315 5.12995 48 -0.01341 5.37427 49 -0.01366 5.61860 50 -0.01388 5.86293 51 -0.01409 6.10726 -------------------------------------------------------------------------- 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 -2.923758 0.697979 -0.366572 2 6 0 -1.817993 1.414865 0.117018 3 6 0 -0.689087 0.712402 0.524324 4 6 0 -0.689053 -0.713208 0.523252 5 6 0 -1.817857 -1.415246 0.114952 6 6 0 -2.923698 -0.697801 -0.367601 7 1 0 0.791500 2.295319 0.259906 8 1 0 -3.782238 1.241324 -0.760265 9 1 0 -1.826721 2.502779 0.119022 10 6 0 0.682766 1.286082 0.688632 11 6 0 0.682807 -1.287035 0.686542 12 1 0 -1.826428 -2.503163 0.115397 13 1 0 -3.782117 -1.240657 -0.762096 14 1 0 0.978427 -1.405374 1.745117 15 1 0 0.978238 1.402862 1.747401 16 1 0 0.791627 -2.295639 0.256364 17 16 0 1.625326 0.000203 -0.148487 18 8 0 3.010159 -0.000809 0.251925 19 8 0 1.348929 0.002038 -1.567421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403745 0.000000 3 C 2.405755 1.390604 0.000000 4 C 2.788753 2.442995 1.425611 0.000000 5 C 2.433229 2.830112 2.443071 1.390599 0.000000 6 C 1.395781 2.433268 2.788851 2.405721 1.403734 7 H 4.092323 2.757729 2.183502 3.363424 4.538508 8 H 1.089590 2.158240 3.390798 3.877552 3.417918 9 H 2.167163 1.087951 2.159613 3.435151 3.918038 10 C 3.803464 2.568487 1.496024 2.430309 3.725507 11 C 4.249311 3.725402 2.430259 1.495975 2.568360 12 H 3.418149 3.918037 3.435204 2.159608 1.087950 13 H 2.156741 3.417956 3.877648 3.390777 2.158243 14 H 4.910232 4.292367 2.959040 2.180031 3.236780 15 H 4.493474 3.236850 2.180052 2.959080 4.292409 16 H 4.811848 4.538433 3.363425 2.183513 2.757625 17 S 4.607452 3.732051 2.513246 2.513272 3.732078 18 O 6.006847 5.033227 3.777207 3.776943 5.032806 19 O 4.492463 3.855231 3.005582 3.005971 3.855854 6 7 8 9 10 6 C 0.000000 7 H 4.811988 0.000000 8 H 2.156729 4.803201 0.000000 9 H 3.418168 2.630203 2.487662 0.000000 10 C 4.249471 1.101902 4.694419 2.846460 0.000000 11 C 3.803327 3.609306 5.331274 4.580666 2.573118 12 H 2.167169 5.468077 4.314297 5.005943 4.580724 13 H 1.089588 5.870740 2.481982 4.314308 5.331436 14 H 4.493419 3.991982 5.995488 5.078061 2.906461 15 H 4.910308 1.744704 5.382993 3.424796 1.105411 16 H 4.092195 4.590959 5.870595 5.468037 3.609354 17 S 4.607476 2.475805 5.581792 4.272128 1.800742 18 O 6.006685 3.192916 6.978831 5.448029 2.695099 19 O 4.492737 2.984793 5.340057 4.379789 2.679985 11 12 13 14 15 11 C 0.000000 12 H 2.846302 0.000000 13 H 4.694279 2.487697 0.000000 14 H 1.105431 3.424667 5.382939 0.000000 15 H 2.906587 5.078053 5.995561 2.808237 0.000000 16 H 1.101897 2.630048 4.803060 1.744664 3.992108 17 S 1.800721 4.272128 5.581817 2.445376 2.445520 18 O 2.694408 5.447292 6.978572 2.886236 2.887117 19 O 2.680630 4.380731 5.340456 3.618148 3.617702 16 17 18 19 16 H 0.000000 17 S 2.475853 0.000000 18 O 3.191888 1.441559 0.000000 19 O 2.985984 1.445605 2.463679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3843590 0.7495042 0.6771660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18380 -1.11733 -1.04948 -1.03300 -0.99028 Alpha occ. eigenvalues -- -0.90562 -0.89227 -0.78791 -0.75260 -0.72354 Alpha occ. eigenvalues -- -0.64300 -0.61034 -0.59079 -0.57982 -0.57203 Alpha occ. eigenvalues -- -0.53980 -0.53917 -0.52678 -0.51945 -0.51502 Alpha occ. eigenvalues -- -0.47918 -0.47033 -0.45353 -0.43603 -0.42961 Alpha occ. eigenvalues -- -0.42121 -0.40851 -0.36753 -0.35663 Alpha virt. eigenvalues -- -0.00543 -0.00539 0.02032 0.07796 0.10191 Alpha virt. eigenvalues -- 0.10471 0.12052 0.12978 0.14250 0.14748 Alpha virt. eigenvalues -- 0.16095 0.16625 0.16716 0.17081 0.17526 Alpha virt. eigenvalues -- 0.18158 0.19147 0.20178 0.20588 0.20943 Alpha virt. eigenvalues -- 0.21293 0.21521 0.21841 0.31813 0.32266 Alpha virt. eigenvalues -- 0.32666 0.34166 0.36036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135023 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.971303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.971332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158580 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135020 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 0.786062 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843334 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.775765 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.775786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843334 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 0.849023 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.785071 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.785101 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.786063 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.584071 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.909551 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 6.897996 Mulliken charges: 1 1 C -0.135023 2 C -0.158562 3 C 0.028697 4 C 0.028668 5 C -0.158580 6 C -0.135020 7 H 0.213938 8 H 0.150976 9 H 0.156666 10 C -0.775765 11 C -0.775786 12 H 0.156666 13 H 0.150977 14 H 0.214929 15 H 0.214899 16 H 0.213937 17 S 2.415929 18 O -0.909551 19 O -0.897996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015953 2 C -0.001896 3 C 0.028697 4 C 0.028668 5 C -0.001914 6 C 0.015957 10 C -0.346928 11 C -0.346920 17 S 2.415929 18 O -0.909551 19 O -0.897996 APT charges: 1 1 C -0.135023 2 C -0.158562 3 C 0.028697 4 C 0.028668 5 C -0.158580 6 C -0.135020 7 H 0.213938 8 H 0.150976 9 H 0.156666 10 C -0.775765 11 C -0.775786 12 H 0.156666 13 H 0.150977 14 H 0.214929 15 H 0.214899 16 H 0.213937 17 S 2.415929 18 O -0.909551 19 O -0.897996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015953 2 C -0.001896 3 C 0.028697 4 C 0.028668 5 C -0.001914 6 C 0.015957 10 C -0.346928 11 C -0.346920 17 S 2.415929 18 O -0.909551 19 O -0.897996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6366 Y= -0.0032 Z= 3.0694 Tot= 4.7588 N-N= 3.449273808420D+02 E-N=-6.176879615907D+02 KE=-3.454445938952D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.789 -0.021 78.079 21.196 0.018 38.672 This type of calculation cannot be archived. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 2 minutes 59.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 22:52:41 2017.