Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6532. 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: EM64W-G09RevD.01 13-Apr-2013 17-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65595 -0.73006 -0.64528 C 0.65601 0.72983 -0.64559 C 1.80149 1.41354 -0.05893 C 2.85259 0.72402 0.44658 C 2.85271 -0.72396 0.44653 C 1.80162 -1.41361 -0.05879 C -0.48527 -1.41349 -0.99051 C -0.48507 1.41311 -0.99143 H 1.78371 2.50328 -0.05917 H 3.71916 1.23191 0.86871 H 3.71949 -1.23173 0.86836 H 1.78404 -2.50336 -0.05913 H -1.17789 -1.0927 -1.76285 H -1.17753 1.0918 -1.76371 S -1.81068 0.0003 0.3706 O -3.12562 -0.00048 -0.18035 O -1.42153 0.00047 1.74031 H -0.60161 -2.46581 -0.75779 H -0.6015 2.46552 -0.75924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655952 -0.730058 -0.645280 2 6 0 0.656007 0.729832 -0.645591 3 6 0 1.801492 1.413535 -0.058926 4 6 0 2.852588 0.724024 0.446580 5 6 0 2.852707 -0.723957 0.446532 6 6 0 1.801616 -1.413613 -0.058791 7 6 0 -0.485267 -1.413487 -0.990511 8 6 0 -0.485067 1.413111 -0.991433 9 1 0 1.783712 2.503283 -0.059165 10 1 0 3.719158 1.231911 0.868707 11 1 0 3.719491 -1.231729 0.868361 12 1 0 1.784044 -2.503363 -0.059132 13 1 0 -1.177891 -1.092698 -1.762845 14 1 0 -1.177525 1.091803 -1.763711 15 16 0 -1.810679 0.000304 0.370603 16 8 0 -3.125622 -0.000483 -0.180348 17 8 0 -1.421525 0.000470 1.740309 18 1 0 -0.601610 -2.465805 -0.757787 19 1 0 -0.601502 2.465520 -0.759243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459890 0.000000 3 C 2.500213 1.457313 0.000000 4 C 2.851618 2.453128 1.354904 0.000000 5 C 2.453125 2.851618 2.435039 1.447981 0.000000 6 C 1.457314 2.500222 2.827148 2.435043 1.354906 7 C 1.374278 2.452609 3.753554 4.216095 3.699002 8 C 2.452533 1.374237 2.469397 3.699008 4.216105 9 H 3.474171 2.181913 1.089893 2.136361 3.437086 10 H 3.940141 3.453705 2.137974 1.089534 2.180456 11 H 3.453702 3.940140 3.396469 2.180456 1.089535 12 H 2.181919 3.474184 3.916937 3.437086 2.136357 13 H 2.177944 2.816568 4.249855 4.942347 4.611186 14 H 2.816328 2.177856 3.447368 4.611123 4.942158 15 S 2.765812 2.765755 3.902499 4.719704 4.719903 16 O 3.879271 3.879501 5.127440 6.054498 6.054487 17 O 3.246632 3.246633 3.952447 4.523860 4.524126 18 H 2.146378 3.436027 4.616556 4.853555 4.051756 19 H 3.435971 2.146359 2.715050 4.051858 4.853681 6 7 8 9 10 6 C 0.000000 7 C 2.469400 0.000000 8 C 3.753546 2.826598 0.000000 9 H 3.916937 4.621337 2.684205 0.000000 10 H 3.396471 5.303962 4.600920 2.494651 0.000000 11 H 2.137975 4.600916 5.303991 4.307883 2.463640 12 H 1.089892 2.684226 4.621344 5.006646 4.307879 13 H 3.447354 1.085879 2.711856 4.960312 6.025775 14 H 4.249605 2.711741 1.085887 3.696847 5.561183 15 S 3.902847 2.368154 2.368209 4.401051 5.687184 16 O 5.127318 3.102325 3.103005 5.512267 7.033514 17 O 3.952851 3.214534 3.214797 4.446990 5.357496 18 H 2.714995 1.084006 3.887694 5.556048 5.915034 19 H 4.616631 3.887633 1.083990 2.486118 4.779133 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561198 3.696711 0.000000 14 H 6.025560 4.960010 2.184501 0.000000 15 S 5.687570 4.401710 2.479249 2.479425 0.000000 16 O 7.033586 5.512161 2.736948 2.737738 1.425701 17 O 5.358046 4.447790 3.677834 3.678138 1.423916 18 H 4.779039 2.486136 1.796570 3.741676 2.969311 19 H 5.915211 5.556148 3.741705 1.796624 2.969167 16 17 18 19 16 O 0.000000 17 O 2.567659 0.000000 18 H 3.575176 3.604893 0.000000 19 H 3.575957 3.605089 4.931325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0050537 0.7011746 0.6546958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7133802377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174635212E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28957 0.29298 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948653 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125457 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172235 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412687 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659919 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672801 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051347 2 C 0.051109 3 C -0.172125 4 C -0.125552 5 C -0.125457 6 C -0.172235 7 C -0.412687 8 C -0.412456 9 H 0.155480 10 H 0.150232 11 H 0.150224 12 H 0.155494 13 H 0.175715 14 H 0.175689 15 S 1.340081 16 O -0.672801 17 O -0.643830 18 H 0.165899 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051347 2 C 0.051109 3 C -0.016645 4 C 0.024680 5 C 0.024766 6 C -0.016741 7 C -0.071073 8 C -0.070894 15 S 1.340081 16 O -0.672801 17 O -0.643830 APT charges: 1 1 C 0.051347 2 C 0.051109 3 C -0.172125 4 C -0.125552 5 C -0.125457 6 C -0.172235 7 C -0.412687 8 C -0.412456 9 H 0.155480 10 H 0.150232 11 H 0.150224 12 H 0.155494 13 H 0.175715 14 H 0.175689 15 S 1.340081 16 O -0.672801 17 O -0.643830 18 H 0.165899 19 H 0.165873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051347 2 C 0.051109 3 C -0.016645 4 C 0.024680 5 C 0.024766 6 C -0.016741 7 C -0.071073 8 C -0.070894 15 S 1.340081 16 O -0.672801 17 O -0.643830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0020 Z= -1.9526 Tot= 3.7676 N-N= 3.377133802377D+02 E-N=-6.035256427671D+02 KE=-3.434131122986D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.039 0.010 83.322 27.302 0.001 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030392 -0.000020688 -0.000007744 2 6 -0.000005340 -0.000008194 0.000006192 3 6 0.000013410 0.000005644 0.000001637 4 6 -0.000005206 0.000014691 0.000002826 5 6 -0.000003414 -0.000015073 -0.000001693 6 6 0.000016826 -0.000001501 -0.000000708 7 6 0.000051706 0.000015923 -0.000018516 8 6 0.000012772 0.000000912 -0.000020374 9 1 0.000001000 0.000000644 0.000001297 10 1 0.000002116 0.000000856 -0.000004361 11 1 -0.000000462 -0.000000751 0.000001012 12 1 -0.000002806 -0.000000821 0.000006187 13 1 -0.000004610 -0.000000002 -0.000001928 14 1 -0.000007167 0.000005065 -0.000001065 15 16 -0.000034439 -0.000022820 0.000028055 16 8 -0.000007191 0.000010327 0.000001710 17 8 -0.000001097 0.000006901 0.000008912 18 1 0.000002102 0.000003736 0.000001017 19 1 0.000002192 0.000005152 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051706 RMS 0.000012846 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701629 -0.727267 -0.663504 2 6 0 0.701682 0.727031 -0.663813 3 6 0 1.843822 1.412851 -0.080405 4 6 0 2.896524 0.722833 0.426164 5 6 0 2.896642 -0.722779 0.426117 6 6 0 1.843944 -1.412941 -0.080268 7 6 0 -0.454037 -1.404800 -0.998006 8 6 0 -0.453840 1.404422 -0.998920 9 1 0 1.826320 2.502467 -0.080498 10 1 0 3.762250 1.232311 0.848032 11 1 0 3.762580 -1.232142 0.847690 12 1 0 1.826645 -2.502559 -0.080458 13 1 0 -1.126113 -1.095666 -1.793942 14 1 0 -1.125757 1.094749 -1.794790 15 16 0 -1.758895 0.000286 0.341580 16 8 0 -3.080081 -0.000481 -0.198765 17 8 0 -1.379038 0.000468 1.716119 18 1 0 -0.572287 -2.455468 -0.757981 19 1 0 -0.572178 2.455187 -0.759437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454298 0.000000 3 C 2.494938 1.454372 0.000000 4 C 2.847408 2.450591 1.356804 0.000000 5 C 2.450587 2.847410 2.434319 1.445613 0.000000 6 C 1.454372 2.494948 2.825792 2.434324 1.356806 7 C 1.380762 2.447871 3.749840 4.216793 3.704095 8 C 2.447796 1.380720 2.474468 3.704101 4.216804 9 H 3.469295 2.181109 1.089756 2.137554 3.435762 10 H 3.935999 3.450805 2.138914 1.089505 2.179373 11 H 3.450802 3.936000 3.396908 2.179373 1.089506 12 H 2.181116 3.469308 3.915447 3.435762 2.137551 13 H 2.180423 2.817845 4.248456 4.941398 4.609800 14 H 2.817603 2.180335 3.443647 4.609740 4.941207 15 S 2.755668 2.755615 3.892683 4.711916 4.712111 16 O 3.878857 3.879082 5.124094 6.052564 6.052554 17 O 3.243667 3.243666 3.950842 4.523961 4.524227 18 H 2.149061 3.429309 4.610920 4.851437 4.054351 19 H 3.429256 2.149043 2.717463 4.054453 4.851568 6 7 8 9 10 6 C 0.000000 7 C 2.474474 0.000000 8 C 3.749835 2.809222 0.000000 9 H 3.915448 4.616122 2.692272 0.000000 10 H 3.396910 5.304647 4.606112 2.494652 0.000000 11 H 2.138916 4.606111 5.304681 4.307893 2.464453 12 H 1.089755 2.692300 4.616133 5.005026 4.307889 13 H 3.443628 1.086629 2.708219 4.959769 6.024582 14 H 4.248202 2.708102 1.086637 3.692590 5.558421 15 S 3.893021 2.339105 2.339168 4.392360 5.679562 16 O 5.123974 3.083344 3.084014 5.509220 7.030864 17 O 3.951246 3.193255 3.193511 4.445464 5.357597 18 H 2.717411 1.084204 3.869216 5.549181 5.913306 19 H 4.611001 3.869156 1.084188 2.493187 4.781908 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.558432 3.692445 0.000000 14 H 6.024364 4.959459 2.190415 0.000000 15 S 5.679940 4.393000 2.482333 2.482496 0.000000 16 O 7.030936 5.509115 2.749911 2.750674 1.427412 17 O 5.358146 4.446261 3.685920 3.686202 1.426061 18 H 4.781817 2.493216 1.796941 3.739698 2.940714 19 H 5.913491 5.549289 3.739733 1.796997 2.940591 16 17 18 19 16 O 0.000000 17 O 2.561314 0.000000 18 H 3.553690 3.578217 0.000000 19 H 3.554468 3.578414 4.910655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0205091 0.7030288 0.6561486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0043457745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.082125 -0.000012 -0.037861 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) = 0.370379336283E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-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=7.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.04D-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= 40 RMS=7.63D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-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 0.001015752 0.000950402 0.000628792 2 6 0.001040271 -0.000978609 0.000643677 3 6 -0.000508270 -0.000133349 -0.000490407 4 6 0.000225591 -0.000511302 -0.000000207 5 6 0.000227104 0.000510949 -0.000004555 6 6 -0.000505367 0.000137557 -0.000492398 7 6 -0.003494717 0.002016690 0.002749727 8 6 -0.003534164 -0.001997357 0.002749819 9 1 -0.000017138 -0.000015949 -0.000014256 10 1 -0.000012779 0.000005465 -0.000008902 11 1 -0.000015413 -0.000005374 -0.000003447 12 1 -0.000021060 0.000015782 -0.000009227 13 1 0.000358241 -0.000211899 -0.000129528 14 1 0.000355315 0.000216725 -0.000128585 15 16 0.004982745 -0.000029544 -0.005357511 16 8 0.000657723 0.000012627 0.000508148 17 8 -0.000316302 0.000007972 -0.001227601 18 1 -0.000218837 0.000206308 0.000294960 19 1 -0.000218696 -0.000197093 0.000291503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357511 RMS 0.001394764 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 = 0.000004803 at pt 43 Maximum DWI gradient std dev = 0.055502188 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 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 0.704600 -0.723956 -0.661253 2 6 0 0.704637 0.723703 -0.661540 3 6 0 1.842368 1.412103 -0.082117 4 6 0 2.897147 0.721228 0.425979 5 6 0 2.897261 -0.721172 0.425951 6 6 0 1.842492 -1.412196 -0.081962 7 6 0 -0.467119 -1.395920 -0.985830 8 6 0 -0.466964 1.395577 -0.986702 9 1 0 1.825352 2.501553 -0.081455 10 1 0 3.761647 1.232767 0.847748 11 1 0 3.761914 -1.232591 0.847555 12 1 0 1.825613 -2.501648 -0.081272 13 1 0 -1.115284 -1.101075 -1.807041 14 1 0 -1.115021 1.100239 -1.807820 15 16 0 -1.750959 0.000238 0.333045 16 8 0 -3.078097 -0.000437 -0.197144 17 8 0 -1.380079 0.000495 1.712363 18 1 0 -0.584178 -2.445837 -0.741295 19 1 0 -0.584028 2.445630 -0.742770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447659 0.000000 3 C 2.488506 1.450538 0.000000 4 C 2.842163 2.447408 1.359422 0.000000 5 C 2.447403 2.842165 2.433473 1.442400 0.000000 6 C 1.450534 2.488511 2.824299 2.433474 1.359421 7 C 1.389177 2.443558 3.746388 4.218271 3.710453 8 C 2.443543 1.389170 2.480234 3.710479 4.218320 9 H 3.463548 2.180196 1.089583 2.139109 3.434007 10 H 3.930825 3.447087 2.140197 1.089460 2.177832 11 H 3.447083 3.930827 3.397551 2.177833 1.089461 12 H 2.180191 3.463551 3.913787 3.434009 2.139112 13 H 2.183352 2.820301 4.247250 4.940320 4.607721 14 H 2.820164 2.183321 3.438235 4.607710 4.940210 15 S 2.746426 2.746371 3.883004 4.704610 4.704786 16 O 3.879133 3.879319 5.120496 6.050836 6.050835 17 O 3.241106 3.241062 3.949298 4.524257 4.524521 18 H 2.152262 3.422483 4.605035 4.848965 4.056767 19 H 3.422497 2.152275 2.718830 4.056860 4.849115 6 7 8 9 10 6 C 0.000000 7 C 2.480231 0.000000 8 C 3.746429 2.791497 0.000000 9 H 3.913786 4.611249 2.701364 0.000000 10 H 3.397550 5.306079 4.612252 2.494489 0.000000 11 H 2.140196 4.612234 5.306145 4.307802 2.465357 12 H 1.089583 2.701385 4.611298 5.003201 4.307802 13 H 3.438187 1.086940 2.706759 4.960233 6.023220 14 H 4.247093 2.706705 1.086940 3.686436 5.554412 15 S 3.883309 2.310180 2.310270 4.383878 5.672113 16 O 5.120403 3.063756 3.064355 5.506101 7.028136 17 O 3.949716 3.172335 3.172536 4.443857 5.357555 18 H 2.718799 1.084355 3.851029 5.542373 5.911293 19 H 4.605159 3.851007 1.084351 2.499115 4.783898 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554389 3.686293 0.000000 14 H 6.023089 4.960028 2.201314 0.000000 15 S 5.672421 4.384399 2.489366 2.489523 0.000000 16 O 7.028182 5.505983 2.766913 2.767568 1.429124 17 O 5.358030 4.444581 3.697266 3.697483 1.428310 18 H 4.783820 2.499168 1.796182 3.740845 2.915282 19 H 5.911485 5.542518 3.740858 1.796208 2.915313 16 17 18 19 16 O 0.000000 17 O 2.555285 0.000000 18 H 3.534928 3.555058 0.000000 19 H 3.535722 3.555287 4.891467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0357918 0.7047316 0.6575568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2785909790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000057 0.000002 0.000048 Rot= 1.000000 0.000001 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) = 0.264492555061E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-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=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-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 0.002103297 0.001969696 0.001441617 2 6 0.002100952 -0.001969952 0.001445829 3 6 -0.001051296 -0.000383321 -0.001116530 4 6 0.000485361 -0.001124479 -0.000040538 5 6 0.000483640 0.001124994 -0.000035198 6 6 -0.001052456 0.000383078 -0.001111351 7 6 -0.007964358 0.004949708 0.006670525 8 6 -0.007969811 -0.004941525 0.006680673 9 1 -0.000045540 -0.000042469 -0.000039305 10 1 -0.000035258 0.000017566 -0.000005110 11 1 -0.000035857 -0.000017410 -0.000003656 12 1 -0.000046128 0.000042481 -0.000037924 13 1 0.000712035 -0.000390967 -0.000445851 14 1 0.000710635 0.000391019 -0.000445023 15 16 0.011864369 -0.000029308 -0.012723035 16 8 0.001559086 0.000013094 0.001176485 17 8 -0.000749430 0.000006869 -0.002857976 18 1 -0.000534643 0.000452619 0.000722781 19 1 -0.000534599 -0.000451692 0.000723588 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723035 RMS 0.003278563 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 = 0.000005563 at pt 69 Maximum DWI gradient std dev = 0.025653147 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708006 -0.720595 -0.658762 2 6 0 0.708038 0.720342 -0.659044 3 6 0 1.840727 1.411371 -0.084020 4 6 0 2.897911 0.719352 0.425866 5 6 0 2.898022 -0.719295 0.425846 6 6 0 1.840849 -1.411464 -0.083858 7 6 0 -0.480652 -1.387147 -0.973872 8 6 0 -0.480504 1.386816 -0.974729 9 1 0 1.824409 2.500644 -0.082242 10 1 0 3.760901 1.233233 0.847737 11 1 0 3.761158 -1.233054 0.847568 12 1 0 1.824660 -2.500739 -0.082036 13 1 0 -1.103199 -1.107846 -1.820323 14 1 0 -1.102954 1.107006 -1.821083 15 16 0 -1.743197 0.000222 0.324718 16 8 0 -3.076061 -0.000422 -0.195631 17 8 0 -1.381040 0.000502 1.708681 18 1 0 -0.595075 -2.436792 -0.726207 19 1 0 -0.594924 2.436601 -0.727668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440937 0.000000 3 C 2.481666 1.446083 0.000000 4 C 2.836468 2.443885 1.362539 0.000000 5 C 2.443879 2.836471 2.432606 1.438647 0.000000 6 C 1.446080 2.481673 2.822836 2.432607 1.362539 7 C 1.398747 2.440003 3.743306 4.220343 3.717617 8 C 2.439995 1.398741 2.486378 3.717642 4.220397 9 H 3.457617 2.179096 1.089396 2.140930 3.432026 10 H 3.925194 3.442879 2.141722 1.089404 2.175986 11 H 3.442874 3.925198 3.398368 2.175987 1.089405 12 H 2.179092 3.457621 3.912144 3.432028 2.140933 13 H 2.186241 2.823371 4.245928 4.938917 4.604999 14 H 2.823241 2.186215 3.431513 4.604995 4.938813 15 S 2.737737 2.737683 3.873360 4.697580 4.697748 16 O 3.879730 3.879905 5.116681 6.049188 6.049188 17 O 3.238654 3.238601 3.947672 4.524575 4.524836 18 H 2.155899 3.416155 4.599337 4.846593 4.059402 19 H 3.416176 2.155913 2.719884 4.059492 4.846745 6 7 8 9 10 6 C 0.000000 7 C 2.486379 0.000000 8 C 3.743355 2.773964 0.000000 9 H 3.912144 4.606868 2.711046 0.000000 10 H 3.398366 5.308053 4.618927 2.494232 0.000000 11 H 2.141722 4.618911 5.308125 4.307673 2.466287 12 H 1.089396 2.711074 4.606926 5.001383 4.307673 13 H 3.431459 1.087223 2.706680 4.961151 6.021517 14 H 4.245777 2.706626 1.087223 3.679029 5.549380 15 S 3.873651 2.281479 2.281578 4.375561 5.664711 16 O 5.116594 3.043816 3.044395 5.502982 7.025281 17 O 3.948090 3.151564 3.151749 4.442187 5.357276 18 H 2.719859 1.084521 3.833389 5.535962 5.909392 19 H 4.599466 3.833369 1.084517 2.504765 4.785729 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 5.549351 3.678880 0.000000 14 H 6.021393 4.960951 2.214852 0.000000 15 S 5.665004 4.376055 2.497721 2.497867 0.000000 16 O 7.025327 5.502868 2.785354 2.785973 1.430836 17 O 5.357740 4.442903 3.709380 3.709571 1.430563 18 H 4.785658 2.504828 1.794821 3.743688 2.891655 19 H 5.909584 5.536113 3.743706 1.794846 2.891710 16 17 18 19 16 O 0.000000 17 O 2.549412 0.000000 18 H 3.517485 3.533670 0.000000 19 H 3.518265 3.533886 4.873393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509153 0.7063643 0.6589210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5429458907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.624927975480E-03 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.93D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003429506 0.003023969 0.002530489 2 6 0.003426111 -0.003022636 0.002535348 3 6 -0.001722025 -0.000669276 -0.001959960 4 6 0.000843848 -0.001949211 -0.000067758 5 6 0.000841702 0.001949787 -0.000062368 6 6 -0.001724084 0.000669046 -0.001954526 7 6 -0.013356458 0.008512489 0.011309383 8 6 -0.013361800 -0.008502145 0.011322060 9 1 -0.000077267 -0.000072969 -0.000057706 10 1 -0.000065801 0.000036025 0.000005923 11 1 -0.000066359 -0.000035916 0.000007278 12 1 -0.000077890 0.000072978 -0.000056346 13 1 0.001151616 -0.000662590 -0.000856752 14 1 0.001150383 0.000662111 -0.000855636 15 16 0.019796282 -0.000035037 -0.021249073 16 8 0.002707393 0.000015185 0.001877628 17 8 -0.001180048 0.000007155 -0.004793301 18 1 -0.000857545 0.000734520 0.001162222 19 1 -0.000857566 -0.000733486 0.001163092 ------------------------------------------------------------------- Cartesian Forces: Max 0.021249073 RMS 0.005500935 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 = 0.000003340 at pt 70 Maximum DWI gradient std dev = 0.011024978 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73269 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711544 -0.717485 -0.656071 2 6 0 0.711573 0.717234 -0.656348 3 6 0 1.838984 1.410675 -0.086075 4 6 0 2.898780 0.717313 0.425783 5 6 0 2.898889 -0.717255 0.425767 6 6 0 1.839104 -1.410768 -0.085908 7 6 0 -0.494406 -1.378338 -0.962016 8 6 0 -0.494263 1.378018 -0.962861 9 1 0 1.823509 2.499770 -0.082893 10 1 0 3.760068 1.233730 0.847882 11 1 0 3.760320 -1.233551 0.847726 12 1 0 1.823752 -2.499864 -0.082672 13 1 0 -1.090388 -1.115565 -1.833058 14 1 0 -1.090154 1.114717 -1.833805 15 16 0 -1.735544 0.000210 0.316494 16 8 0 -3.073928 -0.000412 -0.194219 17 8 0 -1.381914 0.000507 1.704956 18 1 0 -0.605407 -2.428039 -0.712102 19 1 0 -0.605257 2.427859 -0.713555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434719 0.000000 3 C 2.474890 1.441224 0.000000 4 C 2.830734 2.440263 1.365986 0.000000 5 C 2.440257 2.830739 2.431762 1.434567 0.000000 6 C 1.441221 2.474898 2.821442 2.431762 1.365986 7 C 1.408774 2.437056 3.740397 4.222730 3.725241 8 C 2.437052 1.408767 2.492761 3.725265 4.222787 9 H 3.451917 2.177771 1.089210 2.142922 3.429931 10 H 3.919517 3.438430 2.143397 1.089345 2.173971 11 H 3.438425 3.919523 3.399330 2.173972 1.089346 12 H 2.177767 3.451922 3.910570 3.429933 2.142925 13 H 2.188772 2.826811 4.244414 4.937131 4.601660 14 H 2.826683 2.188748 3.423740 4.601659 4.937029 15 S 2.729324 2.729272 3.863770 4.690750 4.690913 16 O 3.880374 3.880541 5.112687 6.047543 6.047544 17 O 3.236129 3.236069 3.945954 4.524869 4.525128 18 H 2.159512 3.410320 4.593765 4.844310 4.062219 19 H 3.410346 2.159526 2.720791 4.062306 4.844464 6 7 8 9 10 6 C 0.000000 7 C 2.492766 0.000000 8 C 3.740450 2.756356 0.000000 9 H 3.910570 4.602750 2.721164 0.000000 10 H 3.399329 5.310290 4.625899 2.493885 0.000000 11 H 2.143397 4.625886 5.310366 4.307548 2.467280 12 H 1.089209 2.721198 4.602814 4.999634 4.307548 13 H 3.423682 1.087639 2.707501 4.962309 6.019430 14 H 4.244263 2.707445 1.087638 3.670626 5.543488 15 S 3.864051 2.252867 2.252972 4.367398 5.657358 16 O 5.112604 3.023596 3.024162 5.499835 7.022292 17 O 3.946371 3.130754 3.130928 4.440434 5.356809 18 H 2.720770 1.084734 3.815927 5.529813 5.907578 19 H 4.593898 3.815909 1.084731 2.510340 4.787493 11 12 13 14 15 11 H 0.000000 12 H 2.493890 0.000000 13 H 5.543454 3.670469 0.000000 14 H 6.019308 4.962108 2.230282 0.000000 15 S 5.657640 4.367871 2.506343 2.506479 0.000000 16 O 7.022338 5.499725 2.804246 2.804838 1.432516 17 O 5.357267 4.441145 3.721309 3.721480 1.432787 18 H 4.787425 2.510410 1.792857 3.747575 2.869079 19 H 5.907773 5.529969 3.747598 1.792882 2.869152 16 17 18 19 16 O 0.000000 17 O 2.543575 0.000000 18 H 3.500739 3.513255 0.000000 19 H 3.501507 3.513464 4.855898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0660362 0.7079684 0.6602560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8046685647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.244324091966E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004652351 0.003722160 0.003763420 2 6 0.004648738 -0.003720239 0.003769471 3 6 -0.002402288 -0.000906886 -0.002881905 4 6 0.001251199 -0.002825807 -0.000108899 5 6 0.001248720 0.002826352 -0.000103665 6 6 -0.002404903 0.000906614 -0.002876415 7 6 -0.018818790 0.012181486 0.016021404 8 6 -0.018825405 -0.012168263 0.016036496 9 1 -0.000103995 -0.000098719 -0.000068909 10 1 -0.000100274 0.000058203 0.000023701 11 1 -0.000100876 -0.000058125 0.000025096 12 1 -0.000104725 0.000098735 -0.000067426 13 1 0.001599233 -0.000974972 -0.001202334 14 1 0.001597962 0.000974064 -0.001201227 15 16 0.027684952 -0.000040722 -0.029839171 16 8 0.004028550 0.000017353 0.002482979 17 8 -0.001503636 0.000007443 -0.006924977 18 1 -0.001173368 0.001011205 0.001575745 19 1 -0.001173445 -0.001009883 0.001576616 ------------------------------------------------------------------- Cartesian Forces: Max 0.029839171 RMS 0.007741732 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 = 0.000002964 at pt 13 Maximum DWI gradient std dev = 0.007499695 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97695 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714928 -0.714847 -0.653218 2 6 0 0.714954 0.714597 -0.653491 3 6 0 1.837228 1.410031 -0.088225 4 6 0 2.899712 0.715216 0.425688 5 6 0 2.899819 -0.715157 0.425676 6 6 0 1.837346 -1.410124 -0.088055 7 6 0 -0.508196 -1.369392 -0.950123 8 6 0 -0.508058 1.369081 -0.950958 9 1 0 1.822668 2.498957 -0.083445 10 1 0 3.759173 1.234271 0.848134 11 1 0 3.759420 -1.234091 0.847990 12 1 0 1.822906 -2.499051 -0.083212 13 1 0 -1.077346 -1.123875 -1.844615 14 1 0 -1.077122 1.123018 -1.845352 15 16 0 -1.727932 0.000200 0.308269 16 8 0 -3.071646 -0.000403 -0.192898 17 8 0 -1.382693 0.000510 1.701071 18 1 0 -0.615592 -2.419353 -0.698429 19 1 0 -0.615443 2.419184 -0.699875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429444 0.000000 3 C 2.468579 1.436194 0.000000 4 C 2.825314 2.436759 1.369579 0.000000 5 C 2.436753 2.825320 2.430971 1.430373 0.000000 6 C 1.436191 2.468587 2.820155 2.430972 1.369580 7 C 1.418666 2.434563 3.737522 4.225196 3.733017 8 C 2.434563 1.418659 2.499270 3.733040 4.225257 9 H 3.446776 2.176218 1.089034 2.144987 3.427826 10 H 3.914148 3.433979 2.145119 1.089290 2.171919 11 H 3.433974 3.914154 3.400398 2.171919 1.089291 12 H 2.176214 3.446782 3.909112 3.427828 2.144991 13 H 2.190656 2.830388 4.242679 4.934928 4.597729 14 H 2.830260 2.190634 3.415158 4.597732 4.934827 15 S 2.720903 2.720853 3.854244 4.684029 4.684186 16 O 3.880781 3.880942 5.108554 6.045814 6.045817 17 O 3.233331 3.233266 3.944138 4.525086 4.525343 18 H 2.162792 3.404998 4.588339 4.842161 4.065220 19 H 3.405028 2.162805 2.721782 4.065306 4.842317 6 7 8 9 10 6 C 0.000000 7 C 2.499277 0.000000 8 C 3.737580 2.738473 0.000000 9 H 3.909111 4.598715 2.731571 0.000000 10 H 3.400396 5.312554 4.632944 2.493456 0.000000 11 H 2.145119 4.632932 5.312634 4.307462 2.468362 12 H 1.089033 2.731611 4.598784 4.998008 4.307462 13 H 3.415094 1.088267 2.708789 4.963538 6.016948 14 H 4.242526 2.708730 1.088266 3.661463 5.536876 15 S 3.854516 2.224205 2.224316 4.359357 5.650019 16 O 5.108474 3.003131 3.003685 5.496643 7.019135 17 O 3.944555 3.109696 3.109860 4.438589 5.356161 18 H 2.721765 1.085035 3.798363 5.523865 5.905878 19 H 4.588475 3.798347 1.085031 2.516095 4.789323 11 12 13 14 15 11 H 0.000000 12 H 2.493461 0.000000 13 H 5.536838 3.661299 0.000000 14 H 6.016826 4.963334 2.246893 0.000000 15 S 5.650292 4.359812 2.514302 2.514431 0.000000 16 O 7.019181 5.496536 2.822692 2.823261 1.434132 17 O 5.356614 4.439295 3.732207 3.732361 1.434952 18 H 4.789258 2.516171 1.790313 3.751911 2.846923 19 H 5.906076 5.524026 3.751940 1.790339 2.847011 16 17 18 19 16 O 0.000000 17 O 2.537653 0.000000 18 H 3.484118 3.493105 0.000000 19 H 3.484876 3.493308 4.838537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0813120 0.7095862 0.6615782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0705638556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.648677772892E-02 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-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=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.66D-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 0.005339794 0.003812795 0.004945091 2 6 0.005336001 -0.003810347 0.004951992 3 6 -0.002918851 -0.001033306 -0.003699664 4 6 0.001615554 -0.003526123 -0.000194752 5 6 0.001612812 0.003526586 -0.000189646 6 6 -0.002921852 0.001032970 -0.003694180 7 6 -0.023398484 0.015498558 0.020225226 8 6 -0.023406627 -0.015483126 0.020242676 9 1 -0.000118780 -0.000112647 -0.000074589 10 1 -0.000131895 0.000081005 0.000042192 11 1 -0.000132548 -0.000080955 0.000043645 12 1 -0.000119603 0.000112664 -0.000072985 13 1 0.001950014 -0.001254177 -0.001365103 14 1 0.001948736 0.001253022 -0.001364105 15 16 0.034532097 -0.000045298 -0.037491483 16 8 0.005405165 0.000019266 0.002907692 17 8 -0.001653980 0.000007570 -0.009101663 18 1 -0.001468698 0.001259142 0.001944382 19 1 -0.001468855 -0.001257600 0.001945275 ------------------------------------------------------------------- Cartesian Forces: Max 0.037491483 RMS 0.009694250 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 = 0.000005106 at pt 27 Maximum DWI gradient std dev = 0.005926486 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22122 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717950 -0.712767 -0.650228 2 6 0 0.717975 0.712519 -0.650497 3 6 0 1.835533 1.409460 -0.090421 4 6 0 2.900670 0.713152 0.425549 5 6 0 2.900776 -0.713093 0.425540 6 6 0 1.835649 -1.409554 -0.090247 7 6 0 -0.521883 -1.360257 -0.938101 8 6 0 -0.521749 1.359955 -0.938926 9 1 0 1.821911 2.498230 -0.083935 10 1 0 3.758240 1.234860 0.848453 11 1 0 3.758482 -1.234680 0.848318 12 1 0 1.822143 -2.498324 -0.083692 13 1 0 -1.064526 -1.132471 -1.854528 14 1 0 -1.064310 1.131606 -1.855259 15 16 0 -1.720316 0.000190 0.299968 16 8 0 -3.069178 -0.000395 -0.191662 17 8 0 -1.383368 0.000513 1.696941 18 1 0 -0.625931 -2.410586 -0.684777 19 1 0 -0.625783 2.410428 -0.686217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425285 0.000000 3 C 2.462970 1.431205 0.000000 4 C 2.820426 2.433523 1.373167 0.000000 5 C 2.433517 2.820433 2.430266 1.426246 0.000000 6 C 1.431203 2.462979 2.819014 2.430266 1.373167 7 C 1.428041 2.432357 3.734609 4.227580 3.740712 8 C 2.432360 1.428034 2.505831 3.740735 4.227644 9 H 3.442371 2.174497 1.088875 2.147044 3.425801 10 H 3.909304 3.429709 2.146805 1.089245 2.169936 11 H 3.429704 3.909311 3.401536 2.169937 1.089245 12 H 2.174494 3.442378 3.907814 3.425803 2.147048 13 H 2.191737 2.833900 4.240735 4.932327 4.593278 14 H 2.833772 2.191718 3.406017 4.593284 4.932227 15 S 2.712254 2.712205 3.844802 4.677349 4.677502 16 O 3.880734 3.880889 5.104325 6.043938 6.043941 17 O 3.230095 3.230024 3.942222 4.525182 4.525437 18 H 2.165594 3.400153 4.583101 4.840193 4.068408 19 H 3.400185 2.165608 2.723047 4.068493 4.840351 6 7 8 9 10 6 C 0.000000 7 C 2.505842 0.000000 8 C 3.734670 2.720212 0.000000 9 H 3.907813 4.594659 2.742157 0.000000 10 H 3.401535 5.314683 4.639901 2.492954 0.000000 11 H 2.146806 4.639891 5.314768 4.307438 2.469540 12 H 1.088874 2.742202 4.594734 4.996555 4.307439 13 H 3.405948 1.089122 2.710188 4.964727 6.014103 14 H 4.240581 2.710126 1.089120 3.651784 5.529712 15 S 3.845066 2.195421 2.195536 4.351432 5.642678 16 O 5.104248 2.982467 2.983010 5.493404 7.015791 17 O 3.942639 3.088252 3.088408 4.436657 5.355341 18 H 2.723032 1.085445 3.780532 5.518099 5.904322 19 H 4.583240 3.780517 1.085440 2.522233 4.791328 11 12 13 14 15 11 H 0.000000 12 H 2.492960 0.000000 13 H 5.529669 3.651613 0.000000 14 H 6.013981 4.964520 2.264077 0.000000 15 S 5.642944 4.351872 2.520880 2.521002 0.000000 16 O 7.015837 5.493299 2.839956 2.840507 1.435664 17 O 5.355790 4.437358 3.741423 3.741563 1.437034 18 H 4.791264 2.522314 1.787250 3.756238 2.824755 19 H 5.904523 5.518263 3.756272 1.787276 2.824856 16 17 18 19 16 O 0.000000 17 O 2.531556 0.000000 18 H 3.467224 3.472706 0.000000 19 H 3.467972 3.472904 4.821014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0968620 0.7112481 0.6628990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3455524504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113201733820E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=9.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005342947 0.003369594 0.005959082 2 6 0.005339049 -0.003366654 0.005966338 3 6 -0.003189328 -0.001030068 -0.004304023 4 6 0.001878169 -0.003930428 -0.000340196 5 6 0.001875223 0.003930779 -0.000335176 6 6 -0.003192609 0.001029694 -0.004298587 7 6 -0.026636699 0.018190659 0.023622003 8 6 -0.026646459 -0.018174012 0.023641630 9 1 -0.000119707 -0.000113007 -0.000078000 10 1 -0.000155907 0.000101582 0.000056226 11 1 -0.000156601 -0.000101559 0.000057729 12 1 -0.000120599 0.000113030 -0.000076308 13 1 0.002146746 -0.001456166 -0.001320785 14 1 0.002145504 0.001454957 -0.001319961 15 16 0.039843682 -0.000048336 -0.043686903 16 8 0.006727972 0.000020772 0.003127240 17 8 -0.001618358 0.000007484 -0.011191734 18 1 -0.001731372 0.001465210 0.002260224 19 1 -0.001731654 -0.001463530 0.002261200 ------------------------------------------------------------------- Cartesian Forces: Max 0.043686903 RMS 0.011209917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004705057 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46548 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720496 -0.711230 -0.647109 2 6 0 0.720519 0.710983 -0.647374 3 6 0 1.833942 1.408980 -0.092622 4 6 0 2.901627 0.711184 0.425340 5 6 0 2.901732 -0.711125 0.425333 6 6 0 1.834057 -1.409074 -0.092446 7 6 0 -0.535369 -1.350938 -0.925907 8 6 0 -0.535241 1.350644 -0.926722 9 1 0 1.821259 2.497610 -0.084395 10 1 0 3.757291 1.235493 0.848799 11 1 0 3.757530 -1.235313 0.848673 12 1 0 1.821486 -2.497704 -0.084142 13 1 0 -1.052301 -1.141126 -1.862521 14 1 0 -1.052092 1.140254 -1.863247 15 16 0 -1.712678 0.000181 0.291551 16 8 0 -3.066507 -0.000387 -0.190511 17 8 0 -1.383927 0.000516 1.692509 18 1 0 -0.636587 -2.401669 -0.670890 19 1 0 -0.636441 2.401522 -0.672324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422214 0.000000 3 C 2.458151 1.426415 0.000000 4 C 2.816157 2.430627 1.376646 0.000000 5 C 2.430621 2.816164 2.429670 1.422309 0.000000 6 C 1.426413 2.458161 2.818054 2.429671 1.376647 7 C 1.436716 2.430300 3.731642 4.229794 3.748182 8 C 2.430306 1.436710 2.512400 3.748205 4.229861 9 H 3.438747 2.172697 1.088735 2.149033 3.423920 10 H 3.905073 3.425731 2.148405 1.089210 2.168094 11 H 3.425726 3.905082 3.402721 2.168094 1.089211 12 H 2.172694 3.438755 3.906713 3.423922 2.149037 13 H 2.191996 2.837214 4.238630 4.929392 4.588414 14 H 2.837085 2.191978 3.396545 4.588423 4.929292 15 S 2.703243 2.703195 3.835468 4.670678 4.670827 16 O 3.880100 3.880249 5.100029 6.041873 6.041878 17 O 3.226297 3.226222 3.940196 4.525124 4.525377 18 H 2.167908 3.395717 4.578095 4.838444 4.071774 19 H 3.395753 2.167921 2.724699 4.071859 4.838604 6 7 8 9 10 6 C 0.000000 7 C 2.512413 0.000000 8 C 3.731707 2.701583 0.000000 9 H 3.906713 4.590552 2.752842 0.000000 10 H 3.402720 5.316592 4.646673 2.492391 0.000000 11 H 2.148405 4.646664 5.316680 4.307491 2.470806 12 H 1.088735 2.752891 4.590631 4.995315 4.307492 13 H 3.396472 1.090177 2.711455 4.965831 6.010969 14 H 4.238474 2.711392 1.090174 3.641824 5.522176 15 S 3.835724 2.166514 2.166633 4.343639 5.635342 16 O 5.099955 2.961664 2.962195 5.490129 7.012260 17 O 3.940613 3.066363 3.066510 4.434647 5.354357 18 H 2.724688 1.085962 3.762390 5.512525 5.902929 19 H 4.578237 3.762376 1.085957 2.528870 4.793571 11 12 13 14 15 11 H 0.000000 12 H 2.492397 0.000000 13 H 5.522129 3.641646 0.000000 14 H 6.010848 4.965622 2.281380 0.000000 15 S 5.635601 4.344064 2.525610 2.525727 0.000000 16 O 7.012305 5.490026 2.855508 2.856042 1.437094 17 O 5.354803 4.435343 3.748541 3.748669 1.439014 18 H 4.793508 2.528956 1.783752 3.760263 2.802347 19 H 5.903133 5.512693 3.760300 1.783777 2.802459 16 17 18 19 16 O 0.000000 17 O 2.525241 0.000000 18 H 3.449845 3.451763 0.000000 19 H 3.450584 3.451956 4.803191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127552 0.7129717 0.6642242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6324496297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167248963886E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.01D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004768981 0.002632507 0.006783312 2 6 0.004765064 -0.002629110 0.006790534 3 6 -0.003231045 -0.000913826 -0.004674594 4 6 0.002025991 -0.004040155 -0.000542428 5 6 0.002022882 0.004040376 -0.000537450 6 6 -0.003234519 0.000913465 -0.004669216 7 6 -0.028534673 0.020153797 0.026156320 8 6 -0.028546044 -0.020136914 0.026177830 9 1 -0.000108829 -0.000101969 -0.000082111 10 1 -0.000170777 0.000117902 0.000062830 11 1 -0.000171500 -0.000117906 0.000064367 12 1 -0.000109766 0.000102004 -0.000080374 13 1 0.002184791 -0.001572922 -0.001111894 14 1 0.002183617 0.001571809 -0.001111252 15 16 0.043554354 -0.000049844 -0.048317294 16 8 0.007919575 0.000021854 0.003150536 17 8 -0.001414620 0.000007211 -0.013104154 18 1 -0.001951515 0.001622541 0.002521960 19 1 -0.001951967 -0.001620817 0.002523079 ------------------------------------------------------------------- Cartesian Forces: Max 0.048317294 RMS 0.012275993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004990 at pt 29 Maximum DWI gradient std dev = 0.003795625 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70974 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722513 -0.710169 -0.643854 2 6 0 0.722534 0.709924 -0.644115 3 6 0 1.832477 1.408603 -0.094802 4 6 0 2.902566 0.709350 0.425040 5 6 0 2.902669 -0.709291 0.425036 6 6 0 1.832590 -1.408697 -0.094624 7 6 0 -0.548592 -1.341478 -0.913523 8 6 0 -0.548469 1.341191 -0.914328 9 1 0 1.820727 2.497110 -0.084856 10 1 0 3.756347 1.236161 0.849136 11 1 0 3.756582 -1.235981 0.849019 12 1 0 1.820949 -2.497204 -0.084594 13 1 0 -1.040960 -1.149691 -1.868470 14 1 0 -1.040757 1.148813 -1.869193 15 16 0 -1.705019 0.000173 0.283005 16 8 0 -3.063627 -0.000379 -0.189457 17 8 0 -1.384357 0.000518 1.687743 18 1 0 -0.647629 -2.392593 -0.656613 19 1 0 -0.647486 2.392454 -0.658041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420093 0.000000 3 C 2.454113 1.421925 0.000000 4 C 2.812508 2.428093 1.379957 0.000000 5 C 2.428087 2.812516 2.429201 1.418641 0.000000 6 C 1.421923 2.454123 2.817299 2.429202 1.379958 7 C 1.444638 2.428289 3.728637 4.231801 3.755343 8 C 2.428298 1.444632 2.518942 3.755366 4.231871 9 H 3.435868 2.170906 1.088616 2.150920 3.422221 10 H 3.901457 3.422097 2.149891 1.089187 2.166428 11 H 3.422093 3.901466 3.403939 2.166428 1.089187 12 H 2.170904 3.435877 3.905837 3.422223 2.150924 13 H 2.191506 2.840268 4.236437 4.926218 4.583266 14 H 2.840139 2.191491 3.386949 4.583277 4.926119 15 S 2.693801 2.693754 3.826263 4.664006 4.664151 16 O 3.878805 3.878950 5.095687 6.039601 6.039607 17 O 3.221850 3.221770 3.938043 4.524883 4.525135 18 H 2.169793 3.391624 4.573363 4.836932 4.075302 19 H 3.391662 2.169806 2.726797 4.075387 4.837095 6 7 8 9 10 6 C 0.000000 7 C 2.518956 0.000000 8 C 3.728705 2.682669 0.000000 9 H 3.905837 4.586406 2.763560 0.000000 10 H 3.403938 5.318241 4.653201 2.491778 0.000000 11 H 2.149892 4.653192 5.318333 4.307623 2.472141 12 H 1.088615 2.763612 4.586488 4.994314 4.307624 13 H 3.386872 1.091390 2.712458 4.966859 6.007647 14 H 4.236280 2.712394 1.091387 3.631784 5.514449 15 S 3.826512 2.137529 2.137649 4.336001 5.628027 16 O 5.095615 2.940785 2.941304 5.486831 7.008548 17 O 3.938459 3.044017 3.044155 4.432566 5.353215 18 H 2.726788 1.086579 3.743981 5.507167 5.901707 19 H 4.573507 3.743968 1.086573 2.536054 4.796076 11 12 13 14 15 11 H 0.000000 12 H 2.491785 0.000000 13 H 5.514399 3.631601 0.000000 14 H 6.007526 4.966648 2.298504 0.000000 15 S 5.628279 4.336412 2.528242 2.528355 0.000000 16 O 7.008594 5.486730 2.869004 2.869523 1.438415 17 O 5.353656 4.433258 3.753339 3.753456 1.440872 18 H 4.796014 2.536144 1.779918 3.763835 2.779619 19 H 5.901914 5.507338 3.763875 1.779942 2.779740 16 17 18 19 16 O 0.000000 17 O 2.518696 0.000000 18 H 3.431904 3.430124 0.000000 19 H 3.432632 3.430311 4.785047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1290234 0.7147666 0.6655558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9325979044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.224981664383E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.14D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003818106 0.001827403 0.007442874 2 6 0.003814195 -0.001823584 0.007449791 3 6 -0.003106585 -0.000716992 -0.004839224 4 6 0.002070501 -0.003916066 -0.000790500 5 6 0.002067269 0.003916154 -0.000785520 6 6 -0.003110203 0.000716699 -0.004833912 7 6 -0.029295583 0.021376138 0.027885115 8 6 -0.029308473 -0.021359887 0.027908183 9 1 -0.000089891 -0.000083099 -0.000088965 10 1 -0.000176641 0.000128959 0.000060897 11 1 -0.000177384 -0.000128988 0.000062448 12 1 -0.000090850 0.000083146 -0.000087219 13 1 0.002089071 -0.001617013 -0.000801102 14 1 0.002087985 0.001616094 -0.000800615 15 16 0.045790898 -0.000049992 -0.051461022 16 8 0.008931131 0.000022539 0.002995139 17 8 -0.001069097 0.000006796 -0.014779685 18 1 -0.002121895 0.001728801 0.002731008 19 1 -0.002122554 -0.001727108 0.002732308 ------------------------------------------------------------------- Cartesian Forces: Max 0.051461022 RMS 0.012936956 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 = 0.000004357 at pt 67 Maximum DWI gradient std dev = 0.003173899 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95399 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723987 -0.709498 -0.640446 2 6 0 0.724006 0.709254 -0.640705 3 6 0 1.831142 1.408336 -0.096945 4 6 0 2.903475 0.707672 0.424633 5 6 0 2.903576 -0.707613 0.424631 6 6 0 1.831253 -1.408430 -0.096765 7 6 0 -0.561509 -1.331938 -0.900946 8 6 0 -0.561392 1.331659 -0.901741 9 1 0 1.820322 2.496736 -0.085349 10 1 0 3.755424 1.236850 0.849429 11 1 0 3.755655 -1.236670 0.849320 12 1 0 1.820538 -2.496829 -0.085078 13 1 0 -1.030714 -1.158085 -1.872369 14 1 0 -1.030516 1.157202 -1.873090 15 16 0 -1.697350 0.000164 0.274332 16 8 0 -3.060539 -0.000372 -0.188515 17 8 0 -1.384638 0.000521 1.682621 18 1 0 -0.659066 -2.383380 -0.641841 19 1 0 -0.658927 2.383250 -0.643261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418752 0.000000 3 C 2.450797 1.417794 0.000000 4 C 2.809436 2.425908 1.383067 0.000000 5 C 2.425902 2.809445 2.428868 1.415284 0.000000 6 C 1.417792 2.450807 2.816766 2.428869 1.383067 7 C 1.451823 2.426261 3.725627 4.233589 3.762147 8 C 2.426272 1.451818 2.525429 3.762171 4.233662 9 H 3.433659 2.169197 1.088515 2.152685 3.420727 10 H 3.898411 3.418823 2.151254 1.089173 2.164956 11 H 3.418819 3.898421 3.405176 2.164956 1.089174 12 H 2.169196 3.433668 3.905198 3.420728 2.152689 13 H 2.190397 2.843061 4.234249 4.922917 4.577966 14 H 2.842932 2.190383 3.377402 4.577979 4.922818 15 S 2.683899 2.683853 3.817204 4.657332 4.657473 16 O 3.876821 3.876961 5.091305 6.037113 6.037119 17 O 3.216686 3.216602 3.935739 4.524434 4.524685 18 H 2.171340 3.387813 4.568934 4.835666 4.078967 19 H 3.387853 2.171352 2.729351 4.079052 4.835830 6 7 8 9 10 6 C 0.000000 7 C 2.525444 0.000000 8 C 3.725698 2.663597 0.000000 9 H 3.905198 4.582255 2.774249 0.000000 10 H 3.405176 5.319623 4.659451 2.491133 0.000000 11 H 2.151255 4.659443 5.319719 4.307834 2.473519 12 H 1.088514 2.774304 4.582341 4.993565 4.307835 13 H 3.377321 1.092721 2.713154 4.967853 6.004250 14 H 4.234091 2.713089 1.092717 3.621829 5.506694 15 S 3.817445 2.108533 2.108655 4.328539 5.620753 16 O 5.091235 2.919894 2.920399 5.483520 7.004670 17 O 3.936154 3.021227 3.021356 4.430415 5.351911 18 H 2.729345 1.087282 3.725399 5.502052 5.900650 19 H 4.569080 3.725388 1.087276 2.543780 4.798838 11 12 13 14 15 11 H 0.000000 12 H 2.491139 0.000000 13 H 5.506641 3.621641 0.000000 14 H 6.004130 4.967640 2.315288 0.000000 15 S 5.620999 4.328936 2.528689 2.528799 0.000000 16 O 7.004715 5.483422 2.880252 2.880757 1.439623 17 O 5.352349 4.431102 3.755740 3.755848 1.442591 18 H 4.798777 2.543873 1.775857 3.766918 2.756572 19 H 5.900860 5.502226 3.766960 1.775880 2.756701 16 17 18 19 16 O 0.000000 17 O 2.511931 0.000000 18 H 3.413401 3.407721 0.000000 19 H 3.414116 3.407901 4.766630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1456742 0.7166373 0.6668934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2464126138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284669821701E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=3.40D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002677471 0.001097476 0.007972189 2 6 0.002673579 -0.001093279 0.007978683 3 6 -0.002882083 -0.000474020 -0.004839486 4 6 0.002030646 -0.003630419 -0.001072018 5 6 0.002027332 0.003630374 -0.001067005 6 6 -0.002885797 0.000473850 -0.004834225 7 6 -0.029150845 0.021885820 0.028892777 8 6 -0.029165108 -0.021870894 0.028917038 9 1 -0.000066709 -0.000059851 -0.000099711 10 1 -0.000174634 0.000134409 0.000050212 11 1 -0.000175393 -0.000134458 0.000051759 12 1 -0.000067675 0.000059908 -0.000097992 13 1 0.001894701 -0.001608219 -0.000445092 14 1 0.001893704 0.001607543 -0.000444713 15 16 0.046722319 -0.000049015 -0.053243678 16 8 0.009733144 0.000022884 0.002678273 17 8 -0.000607525 0.000006293 -0.016178292 18 1 -0.002238120 0.001784322 0.002889889 19 1 -0.002239007 -0.001782722 0.002891391 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243678 RMS 0.013246139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003764 at pt 67 Maximum DWI gradient std dev = 0.002672891 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19825 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724928 -0.709130 -0.636861 2 6 0 0.724946 0.708889 -0.637117 3 6 0 1.829930 1.408183 -0.099041 4 6 0 2.904343 0.706158 0.424101 5 6 0 2.904443 -0.706099 0.424101 6 6 0 1.830040 -1.408277 -0.098858 7 6 0 -0.574093 -1.322397 -0.888180 8 6 0 -0.573983 1.322123 -0.888963 9 1 0 1.820042 2.496489 -0.085906 10 1 0 3.754536 1.237547 0.849642 11 1 0 3.754763 -1.237368 0.849541 12 1 0 1.820254 -2.496582 -0.085625 13 1 0 -1.021703 -1.166290 -1.874287 14 1 0 -1.021510 1.165404 -1.875006 15 16 0 -1.689687 0.000156 0.265540 16 8 0 -3.057250 -0.000364 -0.187709 17 8 0 -1.384749 0.000523 1.677132 18 1 0 -0.670867 -2.374076 -0.626491 19 1 0 -0.670733 2.373955 -0.627903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418020 0.000000 3 C 2.448121 1.414046 0.000000 4 C 2.806872 2.424039 1.385958 0.000000 5 C 2.424032 2.806881 2.428671 1.412256 0.000000 6 C 1.414045 2.448131 2.816460 2.428672 1.385959 7 C 1.458325 2.424181 3.722651 4.235166 3.768569 8 C 2.424194 1.458320 2.531833 3.768594 4.235241 9 H 3.432029 2.167622 1.088430 2.154322 3.419445 10 H 3.895866 3.415897 2.152493 1.089169 2.163678 11 H 3.415893 3.895877 3.406425 2.163678 1.089170 12 H 2.167621 3.432038 3.904800 3.419446 2.154325 13 H 2.188821 2.845640 4.232165 4.919602 4.572634 14 H 2.845510 2.188808 3.368041 4.572649 4.919504 15 S 2.673533 2.673489 3.808301 4.650665 4.650803 16 O 3.874140 3.874275 5.086884 6.034407 6.034414 17 O 3.210749 3.210661 3.933251 4.523751 4.524000 18 H 2.172648 3.384240 4.564830 4.834637 4.082736 19 H 3.384282 2.172659 2.732348 4.082821 4.834804 6 7 8 9 10 6 C 0.000000 7 C 2.531849 0.000000 8 C 3.722724 2.644520 0.000000 9 H 3.904800 4.578145 2.784850 0.000000 10 H 3.406424 5.320749 4.665402 2.490472 0.000000 11 H 2.152494 4.665393 5.320849 4.308119 2.474915 12 H 1.088430 2.784906 4.578234 4.993071 4.308120 13 H 3.367958 1.094135 2.713580 4.968880 6.000890 14 H 4.232005 2.713514 1.094131 3.612075 5.499048 15 S 3.808536 2.079607 2.079728 4.321271 5.613544 16 O 5.086817 2.899051 2.899542 5.480202 7.000639 17 O 3.933666 2.998017 2.998136 4.428187 5.350442 18 H 2.732343 1.088061 3.706773 5.497206 5.899745 19 H 4.564979 3.706763 1.088054 2.552007 4.801830 11 12 13 14 15 11 H 0.000000 12 H 2.490478 0.000000 13 H 5.498992 3.611884 0.000000 14 H 6.000771 4.968666 2.331694 0.000000 15 S 5.613783 4.321655 2.526986 2.527093 0.000000 16 O 7.000684 5.480106 2.889183 2.889675 1.440716 17 O 5.350875 4.428870 3.755774 3.755873 1.444154 18 H 4.801768 2.552102 1.771674 3.769570 2.733257 19 H 5.899958 5.497382 3.769613 1.771696 2.733391 16 17 18 19 16 O 0.000000 17 O 2.504974 0.000000 18 H 3.394386 3.384528 0.000000 19 H 3.395088 3.384699 4.748031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1626990 0.7185865 0.6682354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5737446707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.344857584296E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.46D-05 Max=9.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.94D-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 0.001486935 0.000508204 0.008398980 2 6 0.001483050 -0.000503681 0.008405019 3 6 -0.002610183 -0.000214661 -0.004714276 4 6 0.001924986 -0.003246216 -0.001375820 5 6 0.001921618 0.003246047 -0.001370733 6 6 -0.002613955 0.000214657 -0.004709049 7 6 -0.028294787 0.021724901 0.029256842 8 6 -0.028310233 -0.021711837 0.029281924 9 1 -0.000042461 -0.000035073 -0.000114796 10 1 -0.000166097 0.000134414 0.000030964 11 1 -0.000166866 -0.000134479 0.000032488 12 1 -0.000043422 0.000035138 -0.000113128 13 1 0.001636843 -0.001566467 -0.000086823 14 1 0.001635919 0.001566039 -0.000086500 15 16 0.046501452 -0.000047125 -0.053784680 16 8 0.010308040 0.000022938 0.002215507 17 8 -0.000053179 0.000005743 -0.017270755 18 1 -0.002298269 0.001790944 0.003001565 19 1 -0.002299390 -0.001789486 0.003003271 ------------------------------------------------------------------- Cartesian Forces: Max 0.053784680 RMS 0.013248874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003282 at pt 67 Maximum DWI gradient std dev = 0.002286222 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44251 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725355 -0.708991 -0.633062 2 6 0 0.725371 0.708752 -0.633316 3 6 0 1.828829 1.408142 -0.101085 4 6 0 2.905163 0.704809 0.423424 5 6 0 2.905262 -0.704750 0.423426 6 6 0 1.828937 -1.408236 -0.100899 7 6 0 -0.586327 -1.312942 -0.875225 8 6 0 -0.586223 1.312674 -0.875997 9 1 0 1.819883 2.496368 -0.086560 10 1 0 3.753697 1.238240 0.849734 11 1 0 3.753919 -1.238061 0.849641 12 1 0 1.820089 -2.496461 -0.086271 13 1 0 -1.014000 -1.174345 -1.874338 14 1 0 -1.013812 1.173457 -1.875056 15 16 0 -1.682051 0.000149 0.256642 16 8 0 -3.053767 -0.000357 -0.187069 17 8 0 -1.384666 0.000524 1.671265 18 1 0 -0.682986 -2.364740 -0.610481 19 1 0 -0.682859 2.364626 -0.611883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445998 1.410686 0.000000 4 C 2.804738 2.422438 1.388626 0.000000 5 C 2.422432 2.804748 2.428607 1.409559 0.000000 6 C 1.410685 2.446009 2.816378 2.428608 1.388627 7 C 1.464209 2.422048 3.719753 4.236544 3.774597 8 C 2.422062 1.464205 2.538125 3.774623 4.236622 9 H 3.430886 2.166211 1.088360 2.155830 3.418376 10 H 3.893745 3.413290 2.153611 1.089173 2.162590 11 H 3.413286 3.893757 3.407675 2.162589 1.089174 12 H 2.166211 3.430897 3.904641 3.418377 2.155833 13 H 2.186934 2.848088 4.230289 4.916378 4.567368 14 H 2.847957 2.186922 3.358967 4.567385 4.916281 15 S 2.662717 2.662672 3.799564 4.644017 4.644151 16 O 3.870767 3.870899 5.082421 6.031485 6.031492 17 O 3.203986 3.203893 3.930542 4.522804 4.523051 18 H 2.173808 3.380879 4.561067 4.833829 4.086570 19 H 3.380922 2.173819 2.735754 4.086656 4.833998 6 7 8 9 10 6 C 0.000000 7 C 2.538141 0.000000 8 C 3.719829 2.625616 0.000000 9 H 3.904641 4.574131 2.795298 0.000000 10 H 3.407674 5.321637 4.671038 2.489813 0.000000 11 H 2.153612 4.671028 5.321740 4.308472 2.476302 12 H 1.088359 2.795354 4.574223 4.992829 4.308473 13 H 3.358881 1.095601 2.713842 4.970028 5.997672 14 H 4.230129 2.713776 1.095596 3.602588 5.491614 15 S 3.799792 2.050839 2.050959 4.314213 5.606423 16 O 5.082356 2.878315 2.878792 5.476879 6.996474 17 O 3.930956 2.974416 2.974524 4.425869 5.348796 18 H 2.735750 1.088904 3.688256 5.492651 5.898970 19 H 4.561218 3.688247 1.088897 2.560671 4.805007 11 12 13 14 15 11 H 0.000000 12 H 2.489819 0.000000 13 H 5.491555 3.602393 0.000000 14 H 5.997554 4.969813 2.347802 0.000000 15 S 5.606655 4.314584 2.523253 2.523357 0.000000 16 O 6.996519 5.476785 2.895820 2.896300 1.441695 17 O 5.349226 4.426547 3.753533 3.753624 1.445543 18 H 4.804944 2.560768 1.767469 3.771927 2.709747 19 H 5.899187 5.492830 3.771970 1.767489 2.709884 16 17 18 19 16 O 0.000000 17 O 2.497860 0.000000 18 H 3.374935 3.360535 0.000000 19 H 3.375621 3.360695 4.729366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1800778 0.7206161 0.6695790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9141033794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000113 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404299492862E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340409 0.000073431 0.008740700 2 6 0.000336500 -0.000068665 0.008746296 3 6 -0.002327978 0.000038060 -0.004495016 4 6 0.001770020 -0.002812665 -0.001692152 5 6 0.001766605 0.002812404 -0.001686995 6 6 -0.002331765 -0.000037892 -0.004489814 7 6 -0.026874060 0.020938259 0.029039027 8 6 -0.026890484 -0.020927457 0.029064543 9 1 -0.000019454 -0.000010853 -0.000134104 10 1 -0.000152230 0.000129455 0.000003468 11 1 -0.000152993 -0.000129537 0.000004970 12 1 -0.000020398 0.000010937 -0.000132510 13 1 0.001346675 -0.001509106 0.000244202 14 1 0.001345797 0.001508897 0.000244500 15 16 0.045251345 -0.000044442 -0.053184502 16 8 0.010645159 0.000022723 0.001621328 17 8 0.000572678 0.000005166 -0.018033772 18 1 -0.002302238 0.001751274 0.003068960 19 1 -0.002303588 -0.001749987 0.003070870 ------------------------------------------------------------------- Cartesian Forces: Max 0.053184502 RMS 0.012980153 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= -0.0001021081 Current lowest Hessian eigenvalue = 0.0003996904 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001995723 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68676 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725290 -0.709017 -0.629005 2 6 0 0.725303 0.708780 -0.629256 3 6 0 1.827821 1.408211 -0.103076 4 6 0 2.905930 0.703621 0.422580 5 6 0 2.906027 -0.703562 0.422584 6 6 0 1.827927 -1.408305 -0.102888 7 6 0 -0.598194 -1.303675 -0.862082 8 6 0 -0.598098 1.303411 -0.862843 9 1 0 1.819836 2.496369 -0.087351 10 1 0 3.752918 1.238917 0.849658 11 1 0 3.753136 -1.238738 0.849573 12 1 0 1.820037 -2.496461 -0.087054 13 1 0 -1.007630 -1.182347 -1.872653 14 1 0 -1.007447 1.181458 -1.873369 15 16 0 -1.674466 0.000141 0.247655 16 8 0 -3.050099 -0.000349 -0.186633 17 8 0 -1.384355 0.000526 1.665008 18 1 0 -0.695363 -2.355438 -0.593710 19 1 0 -0.695243 2.355330 -0.595102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417797 0.000000 3 C 2.444347 1.407698 0.000000 4 C 2.802957 2.421057 1.391072 0.000000 5 C 2.421051 2.802969 2.428669 1.407183 0.000000 6 C 1.407697 2.444359 2.816516 2.428670 1.391073 7 C 1.469541 2.419882 3.716983 4.237744 3.780220 8 C 2.419898 1.469538 2.544270 3.780248 4.237825 9 H 3.430149 2.164979 1.088301 2.157215 3.417514 10 H 3.891969 3.410965 2.154614 1.089186 2.161676 11 H 3.410961 3.891983 3.408918 2.161675 1.089186 12 H 2.164980 3.430160 3.904713 3.417516 2.157218 13 H 2.184882 2.850518 4.228732 4.913341 4.562243 14 H 2.850388 2.184871 3.350238 4.562261 4.913245 15 S 2.651465 2.651422 3.791001 4.637404 4.637534 16 O 3.866712 3.866839 5.077905 6.028349 6.028357 17 O 3.196334 3.196237 3.927565 4.521561 4.521807 18 H 2.174902 3.377719 4.557656 4.833218 4.090422 19 H 3.377764 2.174913 2.739521 4.090509 4.833389 6 7 8 9 10 6 C 0.000000 7 C 2.544285 0.000000 8 C 3.717060 2.607086 0.000000 9 H 3.904713 4.570274 2.805520 0.000000 10 H 3.408917 5.322312 4.676341 2.489172 0.000000 11 H 2.154615 4.676329 5.322418 4.308887 2.477655 12 H 1.088300 2.805575 4.570367 4.992830 4.308887 13 H 3.350150 1.097092 2.714116 4.971400 5.994690 14 H 4.228571 2.714051 1.097088 3.593379 5.484455 15 S 3.791222 2.022329 2.022445 4.307381 5.599417 16 O 5.077843 2.857749 2.858209 5.473548 6.992190 17 O 3.927979 2.950453 2.950549 4.423441 5.346960 18 H 2.739518 1.089803 3.670023 5.488411 5.898296 19 H 4.557808 3.670016 1.089796 2.569693 4.808310 11 12 13 14 15 11 H 0.000000 12 H 2.489178 0.000000 13 H 5.484395 3.593183 0.000000 14 H 5.994573 4.971184 2.363805 0.000000 15 S 5.599643 4.307738 2.517669 2.517770 0.000000 16 O 6.992234 5.473456 2.900252 2.900720 1.442557 17 O 5.347385 4.424115 3.749154 3.749236 1.446739 18 H 4.808246 2.569791 1.763334 3.774196 2.686130 19 H 5.898516 5.488591 3.774239 1.763353 2.686267 16 17 18 19 16 O 0.000000 17 O 2.490638 0.000000 18 H 3.355136 3.335729 0.000000 19 H 3.355804 3.335877 4.710768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1977803 0.7227284 0.6709207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2667605099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.461903775758E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703056 -0.000220644 0.009005230 2 6 -0.000706999 0.000225575 0.009010433 3 6 -0.002059311 0.000267690 -0.004205296 4 6 0.001580331 -0.002366163 -0.002012382 5 6 0.001576899 0.002365827 -0.002007126 6 6 -0.002063056 -0.000267329 -0.004200104 7 6 -0.024995819 0.019570530 0.028286593 8 6 -0.025012979 -0.019562252 0.028312144 9 1 0.000000862 0.000011385 -0.000157070 10 1 -0.000133973 0.000120174 -0.000031947 11 1 -0.000134731 -0.000120267 -0.000030482 12 1 -0.000000057 -0.000011290 -0.000155564 13 1 0.001050252 -0.001450097 0.000529200 14 1 0.001049397 0.001450068 0.000529512 15 16 0.043068589 -0.000041174 -0.051527286 16 8 0.010737626 0.000022279 0.000909948 17 8 0.001249744 0.000004595 -0.018447008 18 1 -0.002251082 0.001668367 0.003094560 19 1 -0.002252639 -0.001667274 0.003096646 ------------------------------------------------------------------- Cartesian Forces: Max 0.051527286 RMS 0.012467036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001787229 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93102 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724747 -0.709160 -0.624632 2 6 0 0.724759 0.708925 -0.624881 3 6 0 1.826885 1.408386 -0.105016 4 6 0 2.906639 0.702585 0.421539 5 6 0 2.906735 -0.702526 0.421546 6 6 0 1.826990 -1.408480 -0.104826 7 6 0 -0.609675 -1.294716 -0.848749 8 6 0 -0.609588 1.294456 -0.849497 9 1 0 1.819892 2.496488 -0.088323 10 1 0 3.752214 1.239565 0.849353 11 1 0 3.752428 -1.239387 0.849276 12 1 0 1.820088 -2.496580 -0.088017 13 1 0 -1.002571 -1.190453 -1.869362 14 1 0 -1.002393 1.189564 -1.870076 15 16 0 -1.666964 0.000134 0.238593 16 8 0 -3.046254 -0.000341 -0.186449 17 8 0 -1.383778 0.000528 1.658347 18 1 0 -0.707927 -2.346249 -0.576050 19 1 0 -0.707817 2.346146 -0.577429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443095 1.405057 0.000000 4 C 2.801455 2.419842 1.393300 0.000000 5 C 2.419835 2.801467 2.428846 1.405111 0.000000 6 C 1.405057 2.443107 2.816866 2.428847 1.393300 7 C 1.474377 2.417728 3.714395 4.238786 3.785429 8 C 2.417745 1.474375 2.550222 3.785459 4.238869 9 H 3.429745 2.163930 1.088252 2.158487 3.416853 10 H 3.890465 3.408875 2.155508 1.089206 2.160919 11 H 3.408871 3.890480 3.410145 2.160919 1.089206 12 H 2.163931 3.429757 3.905009 3.416854 2.158490 13 H 2.182802 2.853076 4.227612 4.910575 4.557302 14 H 2.852945 2.182792 3.341876 4.557321 4.910480 15 S 2.639799 2.639756 3.782621 4.630848 4.630974 16 O 3.861979 3.862101 5.073326 6.025006 6.025014 17 O 3.187716 3.187614 3.924267 4.519985 4.520228 18 H 2.176000 3.374769 4.554605 4.832770 4.094240 19 H 3.374814 2.176010 2.743590 4.094329 4.832944 6 7 8 9 10 6 C 0.000000 7 C 2.550235 0.000000 8 C 3.714473 2.589172 0.000000 9 H 3.905009 4.566648 2.815429 0.000000 10 H 3.410145 5.322801 4.681285 2.488566 0.000000 11 H 2.155509 4.681271 5.322911 4.309356 2.478951 12 H 1.088251 2.815482 4.566742 4.993068 4.309356 13 H 3.341787 1.098585 2.714652 4.973121 5.992027 14 H 4.227452 2.714588 1.098580 3.584409 5.477598 15 S 3.782835 1.994194 1.994305 4.300793 5.592558 16 O 5.073266 2.837422 2.837865 5.470207 6.987806 17 O 3.924680 2.926161 2.926244 4.420880 5.344914 18 H 2.743587 1.090751 3.652283 5.484510 5.897686 19 H 4.554758 3.652277 1.090744 2.578981 4.811664 11 12 13 14 15 11 H 0.000000 12 H 2.488572 0.000000 13 H 5.477537 3.584210 0.000000 14 H 5.991911 4.972906 2.380017 0.000000 15 S 5.592777 4.301138 2.510457 2.510555 0.000000 16 O 6.987850 5.470118 2.902620 2.903075 1.443296 17 O 5.345335 4.421549 3.742791 3.742864 1.447720 18 H 4.811598 2.579077 1.759356 3.776663 2.662500 19 H 5.897909 5.484690 3.776706 1.759373 2.662635 16 17 18 19 16 O 0.000000 17 O 2.483365 0.000000 18 H 3.335093 3.310085 0.000000 19 H 3.335739 3.310218 4.692395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2157642 0.7249270 0.6722555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6307526023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.516695233744E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.81D-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=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001607921 -0.000399516 0.009192522 2 6 -0.001611907 0.000404524 0.009197396 3 6 -0.001818117 0.000463435 -0.003862092 4 6 0.001369394 -0.001932867 -0.002328485 5 6 0.001365981 0.001932477 -0.002323113 6 6 -0.001821759 -0.000462864 -0.003856906 7 6 -0.022740147 0.017667983 0.027037366 8 6 -0.022757734 -0.017662358 0.027062527 9 1 0.000017736 0.000030543 -0.000182737 10 1 -0.000111857 0.000107368 -0.000074881 11 1 -0.000112609 -0.000107464 -0.000073459 12 1 0.000016852 -0.000030444 -0.000181330 13 1 0.000768613 -0.001399952 0.000757293 14 1 0.000767756 0.001400058 0.000757639 15 16 0.040032580 -0.000037491 -0.048888962 16 8 0.010580385 0.000021631 0.000096077 17 8 0.001957429 0.000004046 -0.018491231 18 1 -0.002146472 0.001545626 0.003080079 19 1 -0.002148205 -0.001544736 0.003082297 ------------------------------------------------------------------- Cartesian Forces: Max 0.048888962 RMS 0.011732271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652693 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17527 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723737 -0.709384 -0.619869 2 6 0 0.723747 0.709152 -0.620115 3 6 0 1.825999 1.408665 -0.106907 4 6 0 2.907289 0.701691 0.420262 5 6 0 2.907382 -0.701633 0.420272 6 6 0 1.826102 -1.408759 -0.106714 7 6 0 -0.620740 -1.286215 -0.835219 8 6 0 -0.620662 1.285957 -0.835955 9 1 0 1.820045 2.496722 -0.089527 10 1 0 3.751606 1.240172 0.848741 11 1 0 3.751816 -1.239994 0.848672 12 1 0 1.820236 -2.496813 -0.089213 13 1 0 -0.998766 -1.198892 -1.864584 14 1 0 -0.998593 1.198003 -1.865296 15 16 0 -1.659583 0.000128 0.229476 16 8 0 -3.042242 -0.000333 -0.186585 17 8 0 -1.382884 0.000529 1.651262 18 1 0 -0.720597 -2.337265 -0.557327 19 1 0 -0.720498 2.337167 -0.558693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418535 0.000000 3 C 2.442180 1.402734 0.000000 4 C 2.800161 2.418738 1.395316 0.000000 5 C 2.418731 2.800175 2.429128 1.403323 0.000000 6 C 1.402734 2.442194 2.817424 2.429128 1.395317 7 C 1.478759 2.415657 3.712054 4.239692 3.790203 8 C 2.415675 1.478758 2.555918 3.790235 4.239777 9 H 3.429616 2.163054 1.088212 2.159658 3.416383 10 H 3.889161 3.406971 2.156297 1.089233 2.160302 11 H 3.406967 3.889179 3.411349 2.160301 1.089233 12 H 2.163056 3.429629 3.905523 3.416383 2.159661 13 H 2.180814 2.855938 4.227065 4.908156 4.552563 14 H 2.855807 2.180804 3.333861 4.552583 4.908063 15 S 2.627738 2.627695 3.774442 4.624381 4.624504 16 O 3.856564 3.856681 5.068668 6.021463 6.021472 17 O 3.178028 3.177923 3.920578 4.518027 4.518268 18 H 2.177156 3.372050 4.551925 4.832441 4.097954 19 H 3.372096 2.177166 2.747886 4.098045 4.832618 6 7 8 9 10 6 C 0.000000 7 C 2.555929 0.000000 8 C 3.712134 2.572172 0.000000 9 H 3.905523 4.563343 2.824917 0.000000 10 H 3.411348 5.323134 4.685832 2.488010 0.000000 11 H 2.156297 4.685816 5.323247 4.309873 2.480166 12 H 1.088211 2.824966 4.563436 4.993535 4.309873 13 H 3.333771 1.100055 2.715789 4.975348 5.989758 14 H 4.226904 2.715726 1.100051 3.575576 5.471030 15 S 3.774650 1.966583 1.966687 4.294479 5.585890 16 O 5.068610 2.817426 2.817849 5.466858 6.983346 17 O 3.920990 2.901579 2.901647 4.418153 5.342634 18 H 2.747882 1.091742 3.635293 5.480979 5.897091 19 H 4.552078 3.635288 1.091735 2.588423 4.814975 11 12 13 14 15 11 H 0.000000 12 H 2.488016 0.000000 13 H 5.470967 3.575376 0.000000 14 H 5.989644 4.975132 2.396895 0.000000 15 S 5.586102 4.294812 2.501882 2.501976 0.000000 16 O 6.983390 5.466770 2.903105 2.903547 1.443902 17 O 5.343051 4.418817 3.734613 3.734676 1.448460 18 H 4.814906 2.588517 1.755617 3.779707 2.638969 19 H 5.897318 5.481159 3.779748 1.755632 2.639099 16 17 18 19 16 O 0.000000 17 O 2.476116 0.000000 18 H 3.314926 3.283561 0.000000 19 H 3.315549 3.283677 4.674432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2339693 0.7272166 0.6735761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0047732019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.567801072254E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002353312 -0.000491111 0.009295773 2 6 -0.002357343 0.000496091 0.009300360 3 6 -0.001610803 0.000618456 -0.003477164 4 6 0.001150441 -0.001530894 -0.002632400 5 6 0.001147070 0.001530493 -0.002626918 6 6 -0.001614278 -0.000617697 -0.003471988 7 6 -0.020172544 0.015284204 0.025326500 8 6 -0.020190217 -0.015281222 0.025350806 9 1 0.000030935 0.000046039 -0.000209754 10 1 -0.000086166 0.000091825 -0.000124973 11 1 -0.000086900 -0.000091922 -0.000123594 12 1 0.000030094 -0.000045930 -0.000208451 13 1 0.000518319 -0.001365781 0.000923256 14 1 0.000517441 0.001365974 0.000923636 15 16 0.036217557 -0.000033531 -0.045348151 16 8 0.010169357 0.000020793 -0.000804049 17 8 0.002673207 0.000003520 -0.018147623 18 1 -0.001990499 0.001387015 0.003026213 19 1 -0.001992361 -0.001386322 0.003028520 ------------------------------------------------------------------- Cartesian Forces: Max 0.045348151 RMS 0.010798391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001592493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41952 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722254 -0.709664 -0.614621 2 6 0 0.722262 0.709434 -0.614865 3 6 0 1.825137 1.409046 -0.108751 4 6 0 2.907877 0.700927 0.418698 5 6 0 2.907969 -0.700869 0.418711 6 6 0 1.825238 -1.409139 -0.108555 7 6 0 -0.631338 -1.278364 -0.821486 8 6 0 -0.631270 1.278107 -0.822209 9 1 0 1.820288 2.497069 -0.091027 10 1 0 3.751125 1.240725 0.847709 11 1 0 3.751330 -1.240549 0.847650 12 1 0 1.820473 -2.497160 -0.090705 13 1 0 -0.996121 -1.207978 -1.858418 14 1 0 -0.995954 1.207090 -1.859128 15 16 0 -1.652380 0.000121 0.220326 16 8 0 -3.038075 -0.000324 -0.187130 17 8 0 -1.381603 0.000530 1.643732 18 1 0 -0.733260 -2.328605 -0.537315 19 1 0 -0.733174 2.328512 -0.538664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419098 0.000000 3 C 2.441554 1.400693 0.000000 4 C 2.799011 2.417693 1.397126 0.000000 5 C 2.417685 2.799026 2.429502 1.401796 0.000000 6 C 1.400693 2.441569 2.818185 2.429502 1.397126 7 C 1.482709 2.413766 3.710045 4.240483 3.794507 8 C 2.413784 1.482710 2.561270 3.794542 4.240571 9 H 3.429718 2.162338 1.088178 2.160740 3.416093 10 H 3.887992 3.405202 2.156983 1.089266 2.159801 11 H 3.405198 3.888011 3.412517 2.159801 1.089266 12 H 2.162340 3.429731 3.906250 3.416093 2.160743 13 H 2.179028 2.859324 4.227251 4.906157 4.548010 14 H 2.859193 2.179018 3.326133 4.548031 4.906065 15 S 2.615305 2.615262 3.766496 4.618055 4.618174 16 O 3.850453 3.850565 5.063921 6.017734 6.017744 17 O 3.167136 3.167026 3.916414 4.515629 4.515868 18 H 2.178410 3.369606 4.549627 4.832174 4.101470 19 H 3.369652 2.178420 2.752308 4.101564 4.832353 6 7 8 9 10 6 C 0.000000 7 C 2.561277 0.000000 8 C 3.710125 2.556471 0.000000 9 H 3.906251 4.560476 2.833837 0.000000 10 H 3.412515 5.323346 4.689926 2.487520 0.000000 11 H 2.156984 4.689906 5.323461 4.310432 2.481274 12 H 1.088178 2.833882 4.560568 4.994229 4.310431 13 H 3.326042 1.101476 2.717989 4.978273 5.987956 14 H 4.227090 2.717927 1.101471 3.566714 5.464692 15 S 3.766697 1.939697 1.939792 4.288487 5.579478 16 O 5.063866 2.797887 2.798289 5.463506 6.978849 17 O 3.916824 2.876764 2.876815 4.415224 5.340097 18 H 2.752302 1.092771 3.619384 5.477857 5.896450 19 H 4.549780 3.619380 1.092764 2.597876 4.818116 11 12 13 14 15 11 H 0.000000 12 H 2.487526 0.000000 13 H 5.464628 3.566512 0.000000 14 H 5.987845 4.978057 2.415068 0.000000 15 S 5.579684 4.288807 2.492259 2.492348 0.000000 16 O 6.978892 5.463421 2.901931 2.902359 1.444358 17 O 5.340508 4.415883 3.724801 3.724854 1.448932 18 H 4.818043 2.597966 1.752204 3.783826 2.615677 19 H 5.896680 5.478037 3.783867 1.752217 2.615800 16 17 18 19 16 O 0.000000 17 O 2.468998 0.000000 18 H 3.294798 3.256100 0.000000 19 H 3.295394 3.256196 4.657117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2523050 0.7296027 0.6748716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3868824252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000214 0.000000 0.000507 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) = -0.614458788012E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002926621 -0.000521111 0.009302017 2 6 -0.002930671 0.000525955 0.009306359 3 6 -0.001438016 0.000728703 -0.003058450 4 6 0.000937373 -0.001172247 -0.002915599 5 6 0.000934086 0.001171872 -0.002910008 6 6 -0.001441244 -0.000727765 -0.003053300 7 6 -0.017356742 0.012490340 0.023195178 8 6 -0.017374071 -0.012489822 0.023218112 9 1 0.000040554 0.000057452 -0.000236320 10 1 -0.000056893 0.000074373 -0.000181698 11 1 -0.000057606 -0.000074463 -0.000180365 12 1 0.000039766 -0.000057341 -0.000235125 13 1 0.000312017 -0.001351198 0.001025972 14 1 0.000311111 0.001351435 0.001026379 15 16 0.031708201 -0.000029484 -0.041000564 16 8 0.009502089 0.000019770 -0.001770879 17 8 0.003370162 0.000003023 -0.017399017 18 1 -0.001785779 0.001197555 0.002932485 19 1 -0.001787717 -0.001197047 0.002934822 ------------------------------------------------------------------- Cartesian Forces: Max 0.041000564 RMS 0.009692638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002162 at pt 29 Maximum DWI gradient std dev = 0.001615474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66374 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720282 -0.709984 -0.608766 2 6 0 0.720287 0.709757 -0.609007 3 6 0 1.824271 1.409529 -0.110544 4 6 0 2.908409 0.700282 0.416772 5 6 0 2.908498 -0.700224 0.416788 6 6 0 1.824370 -1.409621 -0.110345 7 6 0 -0.641386 -1.271426 -0.807548 8 6 0 -0.641329 1.271169 -0.808257 9 1 0 1.820621 2.497529 -0.092901 10 1 0 3.750820 1.241210 0.846100 11 1 0 3.751019 -1.241034 0.846051 12 1 0 1.820801 -2.497619 -0.092570 13 1 0 -0.994500 -1.218142 -1.850940 14 1 0 -0.994340 1.217256 -1.851647 15 16 0 -1.645443 0.000114 0.211177 16 8 0 -3.033778 -0.000315 -0.188212 17 8 0 -1.379846 0.000532 1.635738 18 1 0 -0.745749 -2.320432 -0.515722 19 1 0 -0.745677 2.320342 -0.517054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419741 0.000000 3 C 2.441178 1.398902 0.000000 4 C 2.797941 2.416648 1.398731 0.000000 5 C 2.416640 2.797959 2.429956 1.400505 0.000000 6 C 1.398902 2.441194 2.819150 2.429955 1.398731 7 C 1.486227 2.412190 3.708477 4.241183 3.798283 8 C 2.412208 1.486230 2.566150 3.798321 4.241273 9 H 3.430015 2.161765 1.088150 2.161747 3.415975 10 H 3.886895 3.403514 2.157566 1.089304 2.159394 11 H 3.403509 3.886916 3.413637 2.159393 1.089304 12 H 2.161768 3.430029 3.907191 3.415975 2.161750 13 H 2.177544 2.863510 4.228369 4.904648 4.543592 14 H 2.863378 2.177534 3.318580 4.543615 4.904557 15 S 2.602537 2.602494 3.758839 4.611949 4.612064 16 O 3.843626 3.843732 5.059084 6.013853 6.013863 17 O 3.154864 3.154749 3.911667 4.512722 4.512959 18 H 2.179781 3.367493 4.547722 4.831886 4.104652 19 H 3.367539 2.179791 2.756712 4.104750 4.832068 6 7 8 9 10 6 C 0.000000 7 C 2.566153 0.000000 8 C 3.708556 2.542595 0.000000 9 H 3.907191 4.558204 2.841987 0.000000 10 H 3.413635 5.323473 4.693481 2.487112 0.000000 11 H 2.157566 4.693457 5.323591 4.311024 2.482245 12 H 1.088149 2.842025 4.558295 4.995148 4.311023 13 H 3.318488 1.102812 2.721872 4.982151 5.986694 14 H 4.228208 2.721812 1.102808 3.557568 5.458475 15 S 3.759033 1.913831 1.913915 4.282890 5.573428 16 O 5.059032 2.779000 2.779378 5.460174 6.974378 17 O 3.912076 2.851815 2.851848 4.412050 5.337278 18 H 2.756704 1.093831 3.605007 5.475197 5.895675 19 H 4.547876 3.605005 1.093824 2.607142 4.820913 11 12 13 14 15 11 H 0.000000 12 H 2.487118 0.000000 13 H 5.458410 3.557365 0.000000 14 H 5.986585 4.981934 2.435399 0.000000 15 S 5.573627 4.283198 2.481976 2.482058 0.000000 16 O 6.974421 5.460092 2.899383 2.899794 1.444640 17 O 5.337684 4.412703 3.713568 3.713609 1.449109 18 H 4.820835 2.607226 1.749208 3.789688 2.592830 19 H 5.895908 5.475376 3.789728 1.749219 2.592944 16 17 18 19 16 O 0.000000 17 O 2.462171 0.000000 18 H 3.274948 3.227652 0.000000 19 H 3.275514 3.227725 4.640774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2706266 0.7320898 0.6761245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7739316013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000225 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656052280070E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-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 -0.003318865 -0.000510598 0.009192479 2 6 -0.003322886 0.000515189 0.009196599 3 6 -0.001295410 0.000791706 -0.002611646 4 6 0.000745646 -0.000864255 -0.003168454 5 6 0.000742488 0.000863951 -0.003162769 6 6 -0.001298315 -0.000790611 -0.002606543 7 6 -0.014369385 0.009390867 0.020702435 8 6 -0.014385855 -0.009392451 0.020723427 9 1 0.000046865 0.000064436 -0.000260000 10 1 -0.000023804 0.000055909 -0.000244186 11 1 -0.000024491 -0.000055984 -0.000242898 12 1 0.000046139 -0.000064327 -0.000258911 13 1 0.000158759 -0.001355699 0.001067704 14 1 0.000157830 0.001355951 0.001068117 15 16 0.026621802 -0.000025545 -0.035979491 16 8 0.008580657 0.000018569 -0.002778482 17 8 0.004013288 0.000002544 -0.016234373 18 1 -0.001536260 0.000984503 0.002797348 19 1 -0.001538203 -0.000984155 0.002799646 ------------------------------------------------------------------- Cartesian Forces: Max 0.035979491 RMS 0.008453471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.001737193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90793 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717789 -0.710335 -0.602154 2 6 0 0.717791 0.710112 -0.602392 3 6 0 1.823370 1.410114 -0.112274 4 6 0 2.908895 0.699743 0.414384 5 6 0 2.908982 -0.699686 0.414405 6 6 0 1.823467 -1.410205 -0.112071 7 6 0 -0.650745 -1.265759 -0.793422 8 6 0 -0.650699 1.265500 -0.794116 9 1 0 1.821047 2.498102 -0.095240 10 1 0 3.750773 1.241608 0.843684 11 1 0 3.750967 -1.241432 0.843646 12 1 0 1.821221 -2.498191 -0.094900 13 1 0 -0.993705 -1.229958 -1.842211 14 1 0 -0.993552 1.229074 -1.842915 15 16 0 -1.638907 0.000108 0.202087 16 8 0 -3.029402 -0.000306 -0.190013 17 8 0 -1.377496 0.000533 1.627285 18 1 0 -0.757791 -2.312973 -0.492213 19 1 0 -0.757736 2.312885 -0.493526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420448 0.000000 3 C 2.441024 1.397327 0.000000 4 C 2.796894 2.415549 1.400129 0.000000 5 C 2.415540 2.796913 2.430473 1.399429 0.000000 6 C 1.397327 2.441041 2.820320 2.430472 1.400128 7 C 1.489283 2.411110 3.707493 4.241820 3.801440 8 C 2.411128 1.489289 2.570378 3.801482 4.241911 9 H 3.430483 2.161315 1.088124 2.162689 3.416020 10 H 3.885810 3.401853 2.158039 1.089346 2.159054 11 H 3.401848 3.885834 3.414690 2.159054 1.089346 12 H 2.161318 3.430497 3.908344 3.416019 2.162692 13 H 2.176456 2.868840 4.230670 4.903698 4.539215 14 H 2.868708 2.176446 3.311034 4.539238 4.903609 15 S 2.589508 2.589463 3.751574 4.606198 4.606310 16 O 3.836071 3.836171 5.054179 6.009886 6.009897 17 O 3.141011 3.140889 3.906216 4.509231 4.509465 18 H 2.181254 3.365787 4.546220 4.831455 4.107295 19 H 3.365834 2.181264 2.760879 4.107397 4.831640 6 7 8 9 10 6 C 0.000000 7 C 2.570375 0.000000 8 C 3.707571 2.531259 0.000000 9 H 3.908345 4.556739 2.849082 0.000000 10 H 3.414688 5.323567 4.696373 2.486805 0.000000 11 H 2.158040 4.696345 5.323687 4.311637 2.483040 12 H 1.088123 2.849112 4.556826 4.996293 4.311636 13 H 3.310941 1.104020 2.728271 4.987300 5.986045 14 H 4.230510 2.728212 1.104017 3.547784 5.452210 15 S 3.751762 1.889424 1.889496 4.277810 5.567910 16 O 5.054130 2.761066 2.761418 5.456911 6.970054 17 O 3.906623 2.826921 2.826934 4.408585 5.334177 18 H 2.760867 1.094916 3.592782 5.473064 5.894643 19 H 4.546374 3.592782 1.094910 2.615924 4.823113 11 12 13 14 15 11 H 0.000000 12 H 2.486811 0.000000 13 H 5.452143 3.547579 0.000000 14 H 5.985939 4.987084 2.459032 0.000000 15 S 5.568102 4.278105 2.471539 2.471613 0.000000 16 O 6.970097 5.456832 2.895836 2.896229 1.444721 17 O 5.334576 4.409232 3.701189 3.701217 1.448973 18 H 4.823029 2.616001 1.746732 3.798167 2.570751 19 H 5.894879 5.473241 3.798206 1.746742 2.570852 16 17 18 19 16 O 0.000000 17 O 2.455884 0.000000 18 H 3.255760 3.198220 0.000000 19 H 3.256292 3.198267 4.625858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2886949 0.7346760 0.6773054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1605067754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000225 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) = -0.692181403928E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.23D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522210 -0.000475232 0.008943434 2 6 -0.003526112 0.000479457 0.008947302 3 6 -0.001174128 0.000805955 -0.002142423 4 6 0.000593741 -0.000610712 -0.003379497 5 6 0.000590763 0.000610531 -0.003373756 6 6 -0.001176643 -0.000804742 -0.002137407 7 6 -0.011317836 0.006147244 0.017942126 8 6 -0.011332859 -0.006150368 0.017960578 9 1 0.000050149 0.000066691 -0.000277459 10 1 0.000013335 0.000037450 -0.000310810 11 1 0.000012683 -0.000037503 -0.000309568 12 1 0.000049500 -0.000066586 -0.000276473 13 1 0.000063556 -0.001373568 0.001054179 14 1 0.000062627 0.001373819 0.001054566 15 16 0.021140252 -0.000021911 -0.030484562 16 8 0.007419658 0.000017193 -0.003789126 17 8 0.004553962 0.000002057 -0.014660891 18 1 -0.001249284 0.000758826 0.002618798 19 1 -0.001251154 -0.000758604 0.002620989 ------------------------------------------------------------------- Cartesian Forces: Max 0.030484562 RMS 0.007139132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.001977013 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15206 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714748 -0.710713 -0.594626 2 6 0 0.714747 0.710493 -0.594860 3 6 0 1.822408 1.410798 -0.113906 4 6 0 2.909365 0.699301 0.411404 5 6 0 2.909450 -0.699244 0.411429 6 6 0 1.822503 -1.410888 -0.113699 7 6 0 -0.659198 -1.261831 -0.779173 8 6 0 -0.659165 1.261569 -0.779853 9 1 0 1.821571 2.498783 -0.098131 10 1 0 3.751121 1.241894 0.840135 11 1 0 3.751309 -1.241719 0.840109 12 1 0 1.821738 -2.498870 -0.097782 13 1 0 -0.993440 -1.244127 -1.832303 14 1 0 -0.993297 1.243246 -1.833003 15 16 0 -1.632985 0.000101 0.193163 16 8 0 -3.025050 -0.000295 -0.192782 17 8 0 -1.374420 0.000534 1.618433 18 1 0 -0.768942 -2.306541 -0.466474 19 1 0 -0.768905 2.306456 -0.467765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421206 0.000000 3 C 2.441067 1.395943 0.000000 4 C 2.795815 2.414341 1.401304 0.000000 5 C 2.414331 2.795836 2.431031 1.398545 0.000000 6 C 1.395943 2.441085 2.821686 2.431029 1.401303 7 C 1.491816 2.410759 3.707276 4.242423 3.803852 8 C 2.410776 1.491824 2.573704 3.803898 4.242517 9 H 3.431097 2.160967 1.088100 2.163575 3.416212 10 H 3.884685 3.400172 2.158393 1.089390 2.158753 11 H 3.400166 3.884711 3.415647 2.158753 1.089390 12 H 2.160969 3.431112 3.909701 3.416211 2.163577 13 H 2.175840 2.875710 4.234443 4.903368 4.534730 14 H 2.875578 2.175830 3.303265 4.534755 4.903282 15 S 2.576377 2.576331 3.744876 4.601027 4.601134 16 O 3.827827 3.827920 5.049282 6.005977 6.005988 17 O 3.125400 3.125272 3.899942 4.505109 4.505340 18 H 2.182756 3.364567 4.545108 4.830703 4.109098 19 H 3.364614 2.182767 2.764475 4.109203 4.830891 6 7 8 9 10 6 C 0.000000 7 C 2.573696 0.000000 8 C 3.707352 2.523400 0.000000 9 H 3.909702 4.556341 2.854731 0.000000 10 H 3.415644 5.323694 4.698443 2.486620 0.000000 11 H 2.158393 4.698409 5.323814 4.312254 2.483613 12 H 1.088099 2.854752 4.556424 4.997653 4.312252 13 H 3.303171 1.105040 2.738230 4.994098 5.986074 14 H 4.234284 2.738172 1.105037 3.536896 5.445656 15 S 3.745057 1.867129 1.867187 4.273431 5.563202 16 O 5.049237 2.744555 2.744880 5.453814 6.966093 17 O 3.900348 2.802432 2.802423 4.404793 5.330844 18 H 2.764458 1.096013 3.583527 5.471523 5.893181 19 H 4.545261 3.583529 1.096007 2.623773 4.824369 11 12 13 14 15 11 H 0.000000 12 H 2.486626 0.000000 13 H 5.445588 3.536689 0.000000 14 H 5.985972 4.993881 2.487373 0.000000 15 S 5.563387 4.273713 2.461633 2.461699 0.000000 16 O 6.966135 5.453739 2.891814 2.892186 1.444576 17 O 5.331236 4.405434 3.688077 3.688089 1.448534 18 H 4.824279 2.623842 1.744882 3.810345 2.549959 19 H 5.893421 5.471698 3.810383 1.744891 2.550045 16 17 18 19 16 O 0.000000 17 O 2.450527 0.000000 18 H 3.237855 3.167970 0.000000 19 H 3.238349 3.167987 4.612997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3061179 0.7373405 0.6783668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5372568181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.722765428487E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003530747 -0.000425034 0.008530180 2 6 -0.003534393 0.000428785 0.008533731 3 6 -0.001060739 0.000771190 -0.001659909 4 6 0.000503760 -0.000412270 -0.003535312 5 6 0.000501013 0.000412273 -0.003529579 6 6 -0.001062815 -0.000769903 -0.001655023 7 6 -0.008359859 0.003004450 0.015064286 8 6 -0.008372822 -0.003008370 0.015079653 9 1 0.000050569 0.000064012 -0.000284214 10 1 0.000054327 0.000020232 -0.000378492 11 1 0.000053717 -0.000020254 -0.000377300 12 1 0.000050010 -0.000063915 -0.000283325 13 1 0.000025681 -0.001392167 0.000995472 14 1 0.000024790 0.001392424 0.000995795 15 16 0.015551899 -0.000018758 -0.024816715 16 8 0.006062023 0.000015648 -0.004745511 17 8 0.004923795 0.000001524 -0.012728499 18 1 -0.000939250 0.000537279 0.002396373 19 1 -0.000940959 -0.000537146 0.002398388 ------------------------------------------------------------------- Cartesian Forces: Max 0.024816715 RMS 0.005836171 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 = 0.000001358 at pt 33 Maximum DWI gradient std dev = 0.002347549 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39606 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711169 -0.711109 -0.586076 2 6 0 0.711164 0.710893 -0.586307 3 6 0 1.821371 1.411563 -0.115371 4 6 0 2.909883 0.698946 0.407684 5 6 0 2.909965 -0.698888 0.407716 6 6 0 1.821464 -1.411652 -0.115159 7 6 0 -0.666448 -1.260157 -0.764958 8 6 0 -0.666427 1.259891 -0.765624 9 1 0 1.822193 2.499550 -0.101602 10 1 0 3.752070 1.242044 0.835041 11 1 0 3.752250 -1.241868 0.835029 12 1 0 1.822354 -2.499636 -0.101242 13 1 0 -0.993286 -1.261342 -1.821353 14 1 0 -0.993154 1.260464 -1.822050 15 16 0 -1.627981 0.000095 0.184587 16 8 0 -3.020913 -0.000283 -0.196818 17 8 0 -1.370522 0.000535 1.609371 18 1 0 -0.778543 -2.301514 -0.438410 19 1 0 -0.778526 2.301430 -0.439678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422002 0.000000 3 C 2.441280 1.394732 0.000000 4 C 2.794666 2.412991 1.402237 0.000000 5 C 2.412980 2.794689 2.431596 1.397834 0.000000 6 C 1.394732 2.441300 2.823215 2.431592 1.402235 7 C 1.493748 2.411384 3.708005 4.243032 3.805380 8 C 2.411400 1.493757 2.575844 3.805430 4.243126 9 H 3.431825 2.160698 1.088075 2.164398 3.416527 10 H 3.883485 3.398449 2.158614 1.089435 2.158463 11 H 3.398443 3.883513 3.416467 2.158463 1.089435 12 H 2.160700 3.431841 3.911225 3.416526 2.164401 13 H 2.175737 2.884476 4.239940 4.903678 4.529952 14 H 2.884345 2.175727 3.295017 4.529979 4.903596 15 S 2.563466 2.563419 3.739017 4.596779 4.596881 16 O 3.819062 3.819146 5.044567 6.002390 6.002401 17 O 3.108032 3.107898 3.892803 4.500410 4.500637 18 H 2.184133 3.363882 4.544321 4.829402 4.109675 19 H 3.363929 2.184145 2.767039 4.109786 4.829591 6 7 8 9 10 6 C 0.000000 7 C 2.575830 0.000000 8 C 3.708079 2.520048 0.000000 9 H 3.911226 4.557277 2.858480 0.000000 10 H 3.416462 5.323937 4.699527 2.486573 0.000000 11 H 2.158614 4.699488 5.324058 4.312843 2.483912 12 H 1.088074 2.858490 4.557354 4.999187 4.312841 13 H 3.294922 1.105800 2.752820 5.002877 5.986799 14 H 4.239782 2.752764 1.105797 3.524408 5.438531 15 S 3.739191 1.847814 1.847857 4.269998 5.559719 16 O 5.044526 2.730122 2.730418 5.451046 6.962859 17 O 3.893206 2.778940 2.778908 4.400674 5.327464 18 H 2.767017 1.097098 3.578162 5.470602 5.891089 19 H 4.544474 3.578166 1.097092 2.630073 4.824262 11 12 13 14 15 11 H 0.000000 12 H 2.486580 0.000000 13 H 5.438460 3.524199 0.000000 14 H 5.986701 5.002661 2.521806 0.000000 15 S 5.559895 4.270265 2.453132 2.453187 0.000000 16 O 6.962900 5.450976 2.888019 2.888368 1.444205 17 O 5.327847 4.401308 3.674848 3.674844 1.447859 18 H 4.824166 2.630133 1.743732 3.827297 2.531220 19 H 5.891330 5.470773 3.827336 1.743740 2.531290 16 17 18 19 16 O 0.000000 17 O 2.446653 0.000000 18 H 3.222150 3.137400 0.000000 19 H 3.222602 3.137384 4.602945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3223162 0.7400220 0.6792363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8893368906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000161 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) = -0.748146683067E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-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=6.83D-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 -0.003347377 -0.000365406 0.007939097 2 6 -0.003350615 0.000368596 0.007942205 3 6 -0.000938352 0.000690490 -0.001181699 4 6 0.000498884 -0.000266388 -0.003622547 5 6 0.000496398 0.000266641 -0.003616931 6 6 -0.000939994 -0.000689193 -0.001177002 7 6 -0.005709249 0.000293931 0.012287021 8 6 -0.005719656 -0.000297844 0.012298971 9 1 0.000048105 0.000056553 -0.000275000 10 1 0.000097739 0.000005706 -0.000441899 11 1 0.000097185 -0.000005694 -0.000440761 12 1 0.000047646 -0.000056460 -0.000274196 13 1 0.000035553 -0.001391339 0.000906893 14 1 0.000034752 0.001391618 0.000907124 15 16 0.010277568 -0.000016133 -0.019392384 16 8 0.004602291 0.000013962 -0.005565125 17 8 0.005034676 0.000000883 -0.010566365 18 1 -0.000632044 0.000342775 0.002135407 19 1 -0.000633512 -0.000342700 0.002137190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019392384 RMS 0.004656564 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 = 0.000000905 at pt 33 Maximum DWI gradient std dev = 0.002839153 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63992 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707166 -0.711508 -0.576564 2 6 0 0.707157 0.711295 -0.576792 3 6 0 1.820286 1.412368 -0.116562 4 6 0 2.910569 0.698666 0.403115 5 6 0 2.910649 -0.698608 0.403153 6 6 0 1.820378 -1.412455 -0.116344 7 6 0 -0.672206 -1.261068 -0.751030 8 6 0 -0.672196 1.260797 -0.751682 9 1 0 1.822892 2.500357 -0.105518 10 1 0 3.753878 1.242044 0.828002 11 1 0 3.754050 -1.241868 0.828006 12 1 0 1.823047 -2.500442 -0.105146 13 1 0 -0.992744 -1.281903 -1.809612 14 1 0 -0.992623 1.281028 -1.810307 15 16 0 -1.624238 0.000088 0.176608 16 8 0 -3.017265 -0.000271 -0.202379 17 8 0 -1.365853 0.000536 1.600450 18 1 0 -0.785858 -2.298180 -0.408422 19 1 0 -0.785861 2.298098 -0.409665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422803 0.000000 3 C 2.441616 1.393690 0.000000 4 C 2.793447 2.411514 1.402908 0.000000 5 C 2.411504 2.793473 2.432121 1.397274 0.000000 6 C 1.393690 2.441636 2.824823 2.432116 1.402906 7 C 1.495033 2.413135 3.709762 4.243688 3.805962 8 C 2.413150 1.495044 2.576591 3.806016 4.243782 9 H 3.432609 2.160487 1.088048 2.165142 3.416919 10 H 3.882219 3.396711 2.158700 1.089476 2.158162 11 H 3.396705 3.882249 3.417107 2.158162 1.089476 12 H 2.160489 3.432625 3.912827 3.416917 2.165144 13 H 2.176109 2.895228 4.247194 4.904556 4.524714 14 H 2.895099 2.176099 3.286105 4.524742 4.904477 15 S 2.551290 2.551241 3.734332 4.593887 4.593985 16 O 3.810152 3.810227 5.040319 5.999529 5.999542 17 O 3.089305 3.089164 3.884956 4.495418 4.495641 18 H 2.185159 3.363686 4.543714 4.827344 4.108703 19 H 3.363734 2.185172 2.768109 4.108818 4.827536 6 7 8 9 10 6 C 0.000000 7 C 2.576571 0.000000 8 C 3.709833 2.521866 0.000000 9 H 3.912828 4.559662 2.859983 0.000000 10 H 3.417101 5.324390 4.699562 2.486668 0.000000 11 H 2.158700 4.699518 5.324510 4.313361 2.483911 12 H 1.088047 2.859983 4.559733 5.000798 4.313359 13 H 3.286009 1.106243 2.772596 5.013704 5.988133 14 H 4.247038 2.772542 1.106242 3.510014 5.430605 15 S 3.734498 1.832318 1.832347 4.267745 5.557959 16 O 5.040283 2.718442 2.718708 5.448820 6.960848 17 O 3.885356 2.757217 2.757162 4.396309 5.324441 18 H 2.768083 1.098134 3.577299 5.470218 5.888220 19 H 4.543866 3.577305 1.098129 2.634199 4.822479 11 12 13 14 15 11 H 0.000000 12 H 2.486675 0.000000 13 H 5.430533 3.509804 0.000000 14 H 5.988039 5.013490 2.562930 0.000000 15 S 5.558126 4.267998 2.446907 2.446953 0.000000 16 O 6.960888 5.448755 2.885214 2.885539 1.443660 17 O 5.324814 4.396934 3.662292 3.662271 1.447097 18 H 4.822377 2.634250 1.743260 3.849515 2.515388 19 H 5.888462 5.470385 3.849553 1.743267 2.515441 16 17 18 19 16 O 0.000000 17 O 2.444863 0.000000 18 H 3.209676 3.107420 0.000000 19 H 3.210083 3.107370 4.596278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3366456 0.7426010 0.6798252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1981169353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769084764893E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=9.78D-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 -0.002998280 -0.000299976 0.007189140 2 6 -0.003000917 0.000302570 0.007191662 3 6 -0.000791020 0.000574064 -0.000736440 4 6 0.000593226 -0.000166659 -0.003634483 5 6 0.000591030 0.000167186 -0.003629115 6 6 -0.000792285 -0.000572781 -0.000731955 7 6 -0.003586492 -0.001650464 0.009857271 8 6 -0.003594132 0.001647212 0.009865892 9 1 0.000042824 0.000045435 -0.000245892 10 1 0.000140142 -0.000004791 -0.000493647 11 1 0.000139646 0.000004841 -0.000492584 12 1 0.000042468 -0.000045357 -0.000245163 13 1 0.000072793 -0.001348409 0.000807258 14 1 0.000072127 0.001348734 0.000807394 15 16 0.005801134 -0.000013956 -0.014664888 16 8 0.003195686 0.000012210 -0.006152628 17 8 0.004801529 0.000000097 -0.008397359 18 1 -0.000364154 0.000198084 0.001852015 19 1 -0.000365324 -0.000198039 0.001853523 ------------------------------------------------------------------- Cartesian Forces: Max 0.014664888 RMS 0.003700620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003445020 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88368 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702974 -0.711883 -0.566364 2 6 0 0.702962 0.711674 -0.566589 3 6 0 1.819233 1.413146 -0.117366 4 6 0 2.911609 0.698450 0.397666 5 6 0 2.911686 -0.698391 0.397712 6 6 0 1.819322 -1.413231 -0.117141 7 6 0 -0.676385 -1.264381 -0.737607 8 6 0 -0.676385 1.264105 -0.738248 9 1 0 1.823620 2.501129 -0.109512 10 1 0 3.756792 1.241911 0.818800 11 1 0 3.756955 -1.241734 0.818823 12 1 0 1.823770 -2.501212 -0.109128 13 1 0 -0.991414 -1.305320 -1.797391 14 1 0 -0.991303 1.304450 -1.798087 15 16 0 -1.621970 0.000080 0.169438 16 8 0 -3.014365 -0.000258 -0.209549 17 8 0 -1.360734 0.000535 1.592080 18 1 0 -0.790482 -2.296479 -0.377423 19 1 0 -0.790503 2.296399 -0.378642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423557 0.000000 3 C 2.442004 1.392812 0.000000 4 C 2.792215 2.409997 1.403330 0.000000 5 C 2.409986 2.792243 2.432560 1.396842 0.000000 6 C 1.392812 2.442025 2.826377 2.432554 1.403327 7 C 1.495731 2.415914 3.712406 4.244438 3.805726 8 C 2.415928 1.495743 2.576008 3.805781 4.244532 9 H 3.433367 2.160311 1.088020 2.165779 3.417322 10 H 3.880953 3.395045 2.158671 1.089512 2.157845 11 H 3.395039 3.880985 3.417544 2.157846 1.089512 12 H 2.160312 3.433383 3.914369 3.417320 2.165782 13 H 2.176820 2.907584 4.255852 4.905809 4.518963 14 H 2.907458 2.176811 3.276545 4.518992 4.905734 15 S 2.540406 2.540356 3.731071 4.592728 4.592821 16 O 3.801623 3.801690 5.036852 5.997839 5.997852 17 O 3.070067 3.069921 3.876837 4.490727 4.490945 18 H 2.185648 3.363799 4.543078 4.824505 4.106186 19 H 3.363848 2.185662 2.767512 4.106304 4.824696 6 7 8 9 10 6 C 0.000000 7 C 2.575984 0.000000 8 C 3.712474 2.528486 0.000000 9 H 3.914370 4.563288 2.859294 0.000000 10 H 3.417537 5.325126 4.698718 2.486874 0.000000 11 H 2.158671 4.698670 5.325243 4.313770 2.483646 12 H 1.088019 2.859286 4.563352 5.002341 4.313768 13 H 3.276450 1.106373 2.796958 5.026172 5.989850 14 H 4.255700 2.796906 1.106372 3.493869 5.421846 15 S 3.731229 1.820912 1.820930 4.266749 5.558318 16 O 5.036821 2.709797 2.710035 5.447297 6.960535 17 O 3.877233 2.737844 2.737768 4.391867 5.322410 18 H 2.767481 1.099081 3.580639 5.470133 5.884629 19 H 4.543229 3.580647 1.099077 2.635903 4.819098 11 12 13 14 15 11 H 0.000000 12 H 2.486882 0.000000 13 H 5.421774 3.493659 0.000000 14 H 5.989760 5.025961 2.609770 0.000000 15 S 5.558475 4.266988 2.443376 2.443414 0.000000 16 O 6.960574 5.447238 2.883880 2.884180 1.443050 17 O 5.322773 4.392484 3.651051 3.651014 1.446429 18 H 4.818991 2.635946 1.743296 3.876249 2.502921 19 H 5.884869 5.470296 3.876286 1.743303 2.502960 16 17 18 19 16 O 0.000000 17 O 2.445478 0.000000 18 H 3.201011 3.079027 0.000000 19 H 3.201373 3.078945 4.592878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3487767 0.7449209 0.6800608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4493674847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786523285043E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540637 -0.000234320 0.006344532 2 6 -0.002542576 0.000236336 0.006346343 3 6 -0.000612034 0.000440169 -0.000356200 4 6 0.000776993 -0.000103018 -0.003578999 5 6 0.000775060 0.000103816 -0.003574026 6 6 -0.000613044 -0.000438940 -0.000351927 7 6 -0.002101222 -0.002679129 0.007934608 8 6 -0.002106332 0.002676830 0.007940423 9 1 0.000035530 0.000033015 -0.000197974 10 1 0.000176832 -0.000010756 -0.000527196 11 1 0.000176401 0.000010835 -0.000526219 12 1 0.000035268 -0.000032945 -0.000197303 13 1 0.000112225 -0.001251149 0.000712431 14 1 0.000111713 0.001251518 0.000712486 15 16 0.002450648 -0.000011957 -0.010919362 16 8 0.002009064 0.000010496 -0.006443647 17 8 0.004191831 -0.000000832 -0.006461430 18 1 -0.000167429 0.000112344 0.001571115 19 1 -0.000168289 -0.000112313 0.001572346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010919362 RMS 0.002994059 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 = 0.000000111 at pt 32 Maximum DWI gradient std dev = 0.004191116 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12749 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698873 -0.712214 -0.555822 2 6 0 0.698858 0.712007 -0.556044 3 6 0 1.818329 1.413831 -0.117716 4 6 0 2.913224 0.698283 0.391364 5 6 0 2.913297 -0.698222 0.391419 6 6 0 1.818417 -1.413915 -0.117484 7 6 0 -0.679203 -1.269379 -0.724705 8 6 0 -0.679210 1.269101 -0.725337 9 1 0 1.824322 2.501798 -0.113076 10 1 0 3.760972 1.241697 0.807447 11 1 0 3.761127 -1.241518 0.807489 12 1 0 1.824467 -2.501880 -0.112678 13 1 0 -0.989178 -1.330441 -1.784895 14 1 0 -0.989077 1.329579 -1.785591 15 16 0 -1.621144 0.000073 0.163130 16 8 0 -3.012314 -0.000245 -0.218218 17 8 0 -1.355729 0.000533 1.584529 18 1 0 -0.792673 -2.295932 -0.346369 19 1 0 -0.792709 2.295855 -0.347565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442373 1.392086 0.000000 4 C 2.791059 2.408565 1.403555 0.000000 5 C 2.408554 2.791088 2.432888 1.396505 0.000000 6 C 1.392086 2.442394 2.827746 2.432880 1.403553 7 C 1.496011 2.419379 3.715605 4.245331 3.804998 8 C 2.419391 1.496023 2.574461 3.805054 4.245422 9 H 3.434025 2.160148 1.087993 2.166295 3.417676 10 H 3.879783 3.393556 2.158569 1.089542 2.157526 11 H 3.393550 3.879816 3.417799 2.157528 1.089542 12 H 2.160149 3.434041 3.915719 3.417673 2.166298 13 H 2.177692 2.920811 4.265280 4.907195 4.512799 14 H 2.920689 2.177684 3.266563 4.512829 4.907125 15 S 2.531150 2.531101 3.729284 4.593482 4.593570 16 O 3.793914 3.793973 5.034365 5.997627 5.997641 17 O 3.051312 3.051160 3.869069 4.487144 4.487355 18 H 2.185577 3.363975 4.542242 4.821125 4.102587 19 H 3.364025 2.185591 2.765559 4.102705 4.821314 6 7 8 9 10 6 C 0.000000 7 C 2.574435 0.000000 8 C 3.715669 2.538480 0.000000 9 H 3.915720 4.567659 2.856935 0.000000 10 H 3.417790 5.326176 4.697382 2.487133 0.000000 11 H 2.158569 4.697332 5.326289 4.314055 2.483215 12 H 1.087992 2.856921 4.567717 5.003678 4.314052 13 H 3.266469 1.106262 2.824245 5.039526 5.991666 14 H 4.265133 2.824196 1.106261 3.476582 5.412443 15 S 3.729435 1.813012 1.813021 4.266867 5.560930 16 O 5.034339 2.703819 2.704032 5.446497 6.962171 17 O 3.869460 2.720832 2.720740 4.387587 5.322122 18 H 2.765526 1.099920 3.586914 5.470037 5.880629 19 H 4.542390 3.586922 1.099917 2.635574 4.814698 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 H 5.412371 3.476374 0.000000 14 H 5.991581 5.039319 2.660020 0.000000 15 S 5.561078 4.267091 2.442222 2.442255 0.000000 16 O 6.962208 5.446445 2.883917 2.884195 1.442491 17 O 5.322471 4.388192 3.641273 3.641223 1.445967 18 H 4.814589 2.635611 1.743601 3.905671 2.493510 19 H 5.880865 5.470195 3.905706 1.743608 2.493537 16 17 18 19 16 O 0.000000 17 O 2.448300 0.000000 18 H 3.195843 3.052729 0.000000 19 H 3.196162 3.052618 4.591787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589821 0.7468486 0.6799146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6410753496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801260212228E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002044662 -0.000176004 0.005491891 2 6 -0.002045935 0.000177498 0.005492963 3 6 -0.000408476 0.000308693 -0.000061093 4 6 0.001013982 -0.000064299 -0.003477073 5 6 0.001012272 0.000065325 -0.003472598 6 6 -0.000409368 -0.000307547 -0.000056997 7 6 -0.001183135 -0.002928665 0.006504974 8 6 -0.001186250 0.002927274 0.006508728 9 1 0.000028085 0.000021783 -0.000138778 10 1 0.000204306 -0.000012904 -0.000540703 11 1 0.000203947 0.000012996 -0.000539832 12 1 0.000027896 -0.000021713 -0.000138147 13 1 0.000137130 -0.001107272 0.000629256 14 1 0.000136761 0.001107659 0.000629260 15 16 0.000223444 -0.000009930 -0.008134823 16 8 0.001133123 0.000008911 -0.006444616 17 8 0.003255546 -0.000001830 -0.004880803 18 1 -0.000049042 0.000075259 0.001313708 19 1 -0.000049623 -0.000075232 0.001314682 ------------------------------------------------------------------- Cartesian Forces: Max 0.008134823 RMS 0.002481721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005011901 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37146 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695089 -0.712491 -0.545184 2 6 0 0.695072 0.712288 -0.545404 3 6 0 1.817704 1.414381 -0.117607 4 6 0 2.915629 0.698147 0.384215 5 6 0 2.915699 -0.698084 0.384278 6 6 0 1.817790 -1.414462 -0.117367 7 6 0 -0.681030 -1.275190 -0.712160 8 6 0 -0.681041 1.274909 -0.712786 9 1 0 1.824978 2.502325 -0.115752 10 1 0 3.766507 1.241459 0.794056 11 1 0 3.766653 -1.241277 0.794118 12 1 0 1.825119 -2.502405 -0.115339 13 1 0 -0.986171 -1.355980 -1.772173 14 1 0 -0.986078 1.355126 -1.772872 15 16 0 -1.621555 0.000066 0.157608 16 8 0 -3.011039 -0.000232 -0.228195 17 8 0 -1.351524 0.000530 1.577881 18 1 0 -0.793139 -2.295899 -0.315883 19 1 0 -0.793188 2.295824 -0.317058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442677 1.391491 0.000000 4 C 2.790068 2.407336 1.403658 0.000000 5 C 2.407325 2.790097 2.433103 1.396232 0.000000 6 C 1.391491 2.442698 2.828842 2.433095 1.403655 7 C 1.496066 2.423124 3.718999 4.246416 3.804167 8 C 2.423135 1.496078 2.572434 3.804222 4.246504 9 H 3.434546 2.159982 1.087970 2.166690 3.417942 10 H 3.878800 3.392327 2.158440 1.089564 2.157225 11 H 3.392322 3.878832 3.417918 2.157227 1.089564 12 H 2.159983 3.434561 3.916793 3.417938 2.166692 13 H 2.178581 2.934156 4.274833 4.908512 4.506406 14 H 2.934038 2.178573 3.256471 4.506435 4.908444 15 S 2.523588 2.523539 3.728878 4.596162 4.596245 16 O 3.787239 3.787290 5.032903 5.999014 5.999028 17 O 3.033880 3.033726 3.862338 4.485544 4.485748 18 H 2.185082 3.364022 4.541145 4.817615 4.098624 19 H 3.364071 2.185097 2.762875 4.098741 4.817800 6 7 8 9 10 6 C 0.000000 7 C 2.572406 0.000000 8 C 3.719058 2.550099 0.000000 9 H 3.916794 4.572242 2.853618 0.000000 10 H 3.417909 5.327550 4.695995 2.487381 0.000000 11 H 2.158440 4.695945 5.327657 4.314223 2.482737 12 H 1.087970 2.853600 4.572295 5.004730 4.314221 13 H 3.256378 1.106014 2.852539 5.053000 5.993343 14 H 4.274691 2.852494 1.106013 3.458923 5.402693 15 S 3.729020 1.807584 1.807589 4.267859 5.565728 16 O 5.032883 2.699755 2.699945 5.446329 6.965767 17 O 3.862721 2.705792 2.705688 4.383781 5.324333 18 H 2.762841 1.100660 3.594547 5.469694 5.876669 19 H 4.541289 3.594555 1.100657 2.634001 4.810101 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 H 5.402623 3.458719 0.000000 14 H 5.993262 5.052799 2.711105 0.000000 15 S 5.565866 4.268070 2.442668 2.442697 0.000000 16 O 6.965803 5.446285 2.884789 2.885046 1.442050 17 O 5.324669 4.384373 3.632694 3.632634 1.445715 18 H 4.809993 2.634035 1.743987 3.935737 2.486347 19 H 5.876899 5.469847 3.935769 1.743994 2.486364 16 17 18 19 16 O 0.000000 17 O 2.452734 0.000000 18 H 3.193251 3.028485 0.000000 19 H 3.193530 3.028351 4.591724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679140 0.7483003 0.6793906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7804007208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.813828728456E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001566730 -0.000130117 0.004702517 2 6 -0.001567422 0.000131182 0.004702945 3 6 -0.000196158 0.000193716 0.000146177 4 6 0.001257660 -0.000041155 -0.003351038 5 6 0.001256153 0.000042308 -0.003347096 6 6 -0.000197007 -0.000192656 0.000150154 7 6 -0.000657216 -0.002694234 0.005440885 8 6 -0.000658915 0.002693546 0.005443270 9 1 0.000022727 0.000012993 -0.000079050 10 1 0.000221662 -0.000012680 -0.000537531 11 1 0.000221364 0.000012776 -0.000536772 12 1 0.000022586 -0.000012928 -0.000078445 13 1 0.000144968 -0.000938327 0.000556504 14 1 0.000144709 0.000938698 0.000556488 15 16 -0.001121620 -0.000007896 -0.006094045 16 8 0.000556913 0.000007511 -0.006220763 17 8 0.002100010 -0.000002767 -0.003631217 18 1 0.000008338 0.000066979 0.001088137 19 1 0.000007977 -0.000066947 0.001088880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220763 RMS 0.002094569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005765626 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61549 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691780 -0.712719 -0.534575 2 6 0 0.691762 0.712518 -0.534795 3 6 0 1.817480 1.414776 -0.117079 4 6 0 2.918998 0.698032 0.376194 5 6 0 2.919064 -0.697966 0.376266 6 6 0 1.817563 -1.414855 -0.116829 7 6 0 -0.682182 -1.281093 -0.699816 8 6 0 -0.682197 1.280811 -0.700437 9 1 0 1.825631 2.502701 -0.117253 10 1 0 3.773430 1.241246 0.778746 11 1 0 3.773567 -1.241061 0.778828 12 1 0 1.825767 -2.502779 -0.116823 13 1 0 -0.982598 -1.380823 -1.759254 14 1 0 -0.982511 1.379978 -1.759955 15 16 0 -1.622969 0.000060 0.152782 16 8 0 -3.010378 -0.000220 -0.239285 17 8 0 -1.348844 0.000524 1.572169 18 1 0 -0.792612 -2.295864 -0.286369 19 1 0 -0.792669 2.295793 -0.287526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442896 1.391005 0.000000 4 C 2.789304 2.406386 1.403704 0.000000 5 C 2.406376 2.789332 2.433220 1.395998 0.000000 6 C 1.391004 2.442916 2.829631 2.433212 1.403701 7 C 1.496037 2.426817 3.722312 4.247733 3.803547 8 C 2.426827 1.496047 2.570338 3.803600 4.247815 9 H 3.434924 2.159805 1.087956 2.166974 3.418103 10 H 3.878061 3.391404 2.158322 1.089579 2.156959 11 H 3.391398 3.878092 3.417952 2.156961 1.089579 12 H 2.159805 3.434938 3.917564 3.418100 2.166976 13 H 2.179390 2.947008 4.283987 4.909605 4.499968 14 H 2.946895 2.179383 3.246568 4.499996 4.909540 15 S 2.517653 2.517605 3.729737 4.600711 4.600788 16 O 3.781643 3.781688 5.032431 6.001989 6.002003 17 O 3.018482 3.018328 3.857366 4.486798 4.486994 18 H 2.184347 3.363843 4.539833 4.814401 4.094986 19 H 3.363892 2.184362 2.760094 4.095099 4.814579 6 7 8 9 10 6 C 0.000000 7 C 2.570310 0.000000 8 C 3.722367 2.561905 0.000000 9 H 3.917564 4.576637 2.849968 0.000000 10 H 3.417944 5.329242 4.694907 2.487570 0.000000 11 H 2.158323 4.694858 5.329343 4.314299 2.482307 12 H 1.087955 2.849949 4.576685 5.005480 4.314297 13 H 3.246478 1.105714 2.880214 5.065972 5.994705 14 H 4.283850 2.880172 1.105713 3.441604 5.392887 15 S 3.729871 1.803706 1.803707 4.269540 5.572566 16 O 5.032416 2.696891 2.697060 5.446695 6.971203 17 O 3.857739 2.692377 2.692266 4.380905 5.329784 18 H 2.760061 1.101314 3.602256 5.469006 5.873190 19 H 4.539973 3.602264 1.101312 2.631976 4.806065 11 12 13 14 15 11 H 0.000000 12 H 2.487578 0.000000 13 H 5.392819 3.441407 0.000000 14 H 5.994626 5.065779 2.760801 0.000000 15 S 5.572694 4.269739 2.443930 2.443957 0.000000 16 O 6.971237 5.446660 2.885873 2.886109 1.441742 17 O 5.330105 4.381481 3.625001 3.624934 1.445616 18 H 4.805960 2.632009 1.744357 3.964761 2.480647 19 H 5.873411 5.469153 3.964790 1.744364 2.480657 16 17 18 19 16 O 0.000000 17 O 2.458061 0.000000 18 H 3.192285 3.006153 0.000000 19 H 3.192528 3.006003 4.591656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761774 0.7492216 0.6785002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8753350542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824600129221E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140528 -0.000096740 0.004017331 2 6 -0.001140802 0.000097488 0.004017251 3 6 0.000008513 0.000102182 0.000273773 4 6 0.001468505 -0.000026986 -0.003216148 5 6 0.001467174 0.000028164 -0.003212713 6 6 0.000007662 -0.000101226 0.000277671 7 6 -0.000355238 -0.002249473 0.004613627 8 6 -0.000356021 0.002249273 0.004615159 9 1 0.000021015 0.000006645 -0.000028263 10 1 0.000229818 -0.000011515 -0.000523388 11 1 0.000229578 0.000011605 -0.000522737 12 1 0.000020901 -0.000006583 -0.000027670 13 1 0.000141298 -0.000767060 0.000490106 14 1 0.000141116 0.000767389 0.000490082 15 16 -0.001867065 -0.000005979 -0.004566703 16 8 0.000215444 0.000006308 -0.005857395 17 8 0.000849767 -0.000003537 -0.002629273 18 1 0.000029531 0.000069455 0.000894369 19 1 0.000029332 -0.000069411 0.000894920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857395 RMS 0.001793268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006341593 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85951 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689055 -0.712904 -0.524061 2 6 0 0.689037 0.712704 -0.524282 3 6 0 1.817762 1.415021 -0.116213 4 6 0 2.923419 0.697927 0.367294 5 6 0 2.923482 -0.697858 0.367376 6 6 0 1.817843 -1.415096 -0.115952 7 6 0 -0.682846 -1.286607 -0.687640 8 6 0 -0.682862 1.286325 -0.688258 9 1 0 1.826382 2.502936 -0.117525 10 1 0 3.781705 1.241085 0.761667 11 1 0 3.781834 -1.240896 0.761769 12 1 0 1.826515 -2.503011 -0.117075 13 1 0 -0.978628 -1.404067 -1.746259 14 1 0 -0.978546 1.403231 -1.746964 15 16 0 -1.625175 0.000054 0.148617 16 8 0 -3.010155 -0.000208 -0.251275 17 8 0 -1.348389 0.000516 1.567479 18 1 0 -0.791607 -2.295542 -0.258245 19 1 0 -0.791669 2.295476 -0.259386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443027 1.390607 0.000000 4 C 2.788789 2.405741 1.403738 0.000000 5 C 2.405732 2.788814 2.433255 1.395786 0.000000 6 C 1.390607 2.443046 2.830117 2.433248 1.403735 7 C 1.495997 2.430225 3.725367 4.249284 3.803325 8 C 2.430233 1.496006 2.568446 3.803375 4.249360 9 H 3.435173 2.159615 1.087951 2.167164 3.418164 10 H 3.877583 3.390788 2.158239 1.089589 2.156737 11 H 3.390783 3.877612 3.417941 2.156739 1.089589 12 H 2.159615 3.435186 3.918042 3.418160 2.167165 13 H 2.180055 2.958894 4.292331 4.910342 4.493622 14 H 2.958786 2.180048 3.237102 4.493648 4.910278 15 S 2.513258 2.513213 3.731766 4.607011 4.607083 16 O 3.777103 3.777141 5.032881 6.006440 6.006454 17 O 3.005776 3.005625 3.854887 4.491678 4.491865 18 H 2.183521 3.363426 4.538420 4.811817 4.092173 19 H 3.363473 2.183535 2.757686 4.092282 4.811988 6 7 8 9 10 6 C 0.000000 7 C 2.568420 0.000000 8 C 3.725417 2.572932 0.000000 9 H 3.918042 4.580600 2.846434 0.000000 10 H 3.417933 5.331222 4.694325 2.487677 0.000000 11 H 2.158240 4.694278 5.331316 4.314305 2.481981 12 H 1.087950 2.846415 4.580643 5.005948 4.314303 13 H 3.237016 1.105422 2.906037 5.077946 5.995606 14 H 4.292198 2.906000 1.105420 3.425207 5.383262 15 S 3.731892 1.800779 1.800779 4.271826 5.581248 16 O 5.032871 2.694736 2.694886 5.447542 6.978268 17 O 3.855246 2.680521 2.680407 4.379557 5.339120 18 H 2.757656 1.101889 3.609225 5.468004 5.870531 19 H 4.538554 3.609233 1.101888 2.630087 4.803128 11 12 13 14 15 11 H 0.000000 12 H 2.487684 0.000000 13 H 5.383198 3.425017 0.000000 14 H 5.995529 5.077759 2.807299 0.000000 15 S 5.581366 4.272012 2.445432 2.445457 0.000000 16 O 6.978300 5.447514 2.886677 2.886894 1.441556 17 O 5.339425 4.380112 3.618071 3.618000 1.445607 18 H 4.803027 2.630121 1.744674 3.991510 2.475911 19 H 5.870742 5.468146 3.991537 1.744681 2.475916 16 17 18 19 16 O 0.000000 17 O 2.463602 0.000000 18 H 3.192266 2.985826 0.000000 19 H 3.192477 2.985668 4.591019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841071 0.7495745 0.6772581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9306320317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.833902109779E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781617 -0.000072771 0.003451087 2 6 -0.000781624 0.000073314 0.003450649 3 6 0.000192885 0.000035754 0.000334132 4 6 0.001622536 -0.000017519 -0.003080197 5 6 0.001621361 0.000018630 -0.003077197 6 6 0.000192023 -0.000034911 0.000337962 7 6 -0.000165659 -0.001771238 0.003945341 8 6 -0.000165894 0.001771366 0.003946363 9 1 0.000023216 0.000002191 0.000008143 10 1 0.000230447 -0.000010361 -0.000503465 11 1 0.000230257 0.000010436 -0.000502907 12 1 0.000023115 -0.000002129 0.000008728 13 1 0.000132379 -0.000610235 0.000427476 14 1 0.000132245 0.000610510 0.000427451 15 16 -0.002235668 -0.000004335 -0.003391994 16 8 0.000038223 0.000005299 -0.005434245 17 8 -0.000375945 -0.000004061 -0.001809812 18 1 0.000033904 0.000071366 0.000731043 19 1 0.000033817 -0.000071306 0.000731441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434245 RMS 0.001563480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006613963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686983 -0.713050 -0.513716 2 6 0 0.686965 0.712851 -0.513938 3 6 0 1.818620 1.415134 -0.115128 4 6 0 2.928852 0.697831 0.357591 5 6 0 2.928911 -0.697759 0.357682 6 6 0 1.818698 -1.415207 -0.114855 7 6 0 -0.683098 -1.291450 -0.675728 8 6 0 -0.683114 1.291169 -0.676343 9 1 0 1.827367 2.503052 -0.116748 10 1 0 3.791174 1.240983 0.743080 11 1 0 3.791295 -1.240790 0.743202 12 1 0 1.827496 -2.503125 -0.116276 13 1 0 -0.974373 -1.425018 -1.733425 14 1 0 -0.974297 1.424191 -1.734132 15 16 0 -1.627978 0.000050 0.145125 16 8 0 -3.010196 -0.000196 -0.263912 17 8 0 -1.350694 0.000505 1.563926 18 1 0 -0.790410 -2.294862 -0.231988 19 1 0 -0.790474 2.294801 -0.233115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425901 0.000000 3 C 2.443080 1.390286 0.000000 4 C 2.788501 2.405379 1.403781 0.000000 5 C 2.405371 2.788524 2.433230 1.395590 0.000000 6 C 1.390286 2.443096 2.830340 2.433223 1.403779 7 C 1.495967 2.433202 3.728064 4.251020 3.803553 8 C 2.433209 1.495976 2.566905 3.803599 4.251090 9 H 3.435312 2.159420 1.087955 2.167277 3.418139 10 H 3.877342 3.390447 2.158198 1.089594 2.156560 11 H 3.390443 3.877368 3.417909 2.156561 1.089593 12 H 2.159420 3.435324 3.918269 3.418136 2.167279 13 H 2.180526 2.969457 4.299553 4.910601 4.487456 14 H 2.969354 2.180520 3.228257 4.487480 4.910538 15 S 2.510304 2.510261 3.734867 4.614839 4.614906 16 O 3.773552 3.773586 5.034159 6.012138 6.012152 17 O 2.996312 2.996166 3.855508 4.500669 4.500846 18 H 2.182703 3.362807 4.537044 4.810065 4.090452 19 H 3.362853 2.182717 2.755922 4.090554 4.810227 6 7 8 9 10 6 C 0.000000 7 C 2.566882 0.000000 8 C 3.728110 2.582619 0.000000 9 H 3.918269 4.584009 2.843294 0.000000 10 H 3.417902 5.333418 4.694308 2.487702 0.000000 11 H 2.158198 4.694265 5.333503 4.314265 2.481773 12 H 1.087954 2.843277 4.584049 5.006177 4.314263 13 H 3.228175 1.105172 2.929151 5.088529 5.995922 14 H 4.299425 2.929116 1.105170 3.410160 5.373998 15 S 3.734986 1.798491 1.798490 4.274694 5.591482 16 O 5.034153 2.693012 2.693145 5.448846 6.986644 17 O 3.855852 2.670371 2.670258 4.380351 5.352698 18 H 2.755895 1.102387 3.615050 5.466811 5.868890 19 H 4.537171 3.615057 1.102386 2.628687 4.801560 11 12 13 14 15 11 H 0.000000 12 H 2.487709 0.000000 13 H 5.373938 3.409979 0.000000 14 H 5.995846 5.088350 2.849209 0.000000 15 S 5.591592 4.274870 2.446828 2.446852 0.000000 16 O 6.986675 5.448826 2.886895 2.887094 1.441471 17 O 5.352985 4.380882 3.611960 3.611889 1.445642 18 H 4.801466 2.628724 1.744931 4.015172 2.471914 19 H 5.869089 5.466947 4.015196 1.744937 2.471915 16 17 18 19 16 O 0.000000 17 O 2.468793 0.000000 18 H 3.192799 2.967817 0.000000 19 H 3.192981 2.967658 4.589664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917689 0.7493502 0.6756948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9487769714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842060682915E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493623 -0.000054874 0.003000399 2 6 -0.000493479 0.000055311 0.002999740 3 6 0.000348867 -0.000007671 0.000341690 4 6 0.001713005 -0.000010437 -0.002946711 5 6 0.001711959 0.000011411 -0.002944055 6 6 0.000348002 0.000008404 0.000345444 7 6 -0.000032126 -0.001346823 0.003404003 8 6 -0.000032057 0.001347168 0.003404743 9 1 0.000028372 -0.000000882 0.000029340 10 1 0.000225517 -0.000009561 -0.000481125 11 1 0.000225364 0.000009616 -0.000480640 12 1 0.000028275 0.000000943 0.000029916 13 1 0.000122106 -0.000477412 0.000369053 14 1 0.000122003 0.000477639 0.000369031 15 16 -0.002379047 -0.000003056 -0.002477456 16 8 -0.000031239 0.000004465 -0.005014723 17 8 -0.001476647 -0.000004317 -0.001144436 18 1 0.000032383 0.000068486 0.000597749 19 1 0.000032367 -0.000068410 0.000598036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014723 RMS 0.001398547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006468949 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34742 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685575 -0.713158 -0.503625 2 6 0 0.685557 0.712961 -0.503851 3 6 0 1.820064 1.415147 -0.113970 4 6 0 2.935123 0.697744 0.347262 5 6 0 2.935179 -0.697668 0.347362 6 6 0 1.820139 -1.415218 -0.113683 7 6 0 -0.682973 -1.295507 -0.664219 8 6 0 -0.682989 1.295227 -0.664831 9 1 0 1.828700 2.503078 -0.115272 10 1 0 3.801540 1.240933 0.723403 11 1 0 3.801654 -1.240737 0.723543 12 1 0 1.828824 -2.503148 -0.114775 13 1 0 -0.969928 -1.443273 -1.721011 14 1 0 -0.969856 1.442454 -1.721721 15 16 0 -1.631191 0.000046 0.142320 16 8 0 -3.010342 -0.000185 -0.276912 17 8 0 -1.355965 0.000494 1.561569 18 1 0 -0.789146 -2.293881 -0.207976 19 1 0 -0.789210 2.293826 -0.209093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443068 1.390028 0.000000 4 C 2.788390 2.405238 1.403837 0.000000 5 C 2.405231 2.788411 2.433166 1.395412 0.000000 6 C 1.390028 2.443083 2.830365 2.433160 1.403835 7 C 1.495943 2.435680 3.730364 4.252854 3.804173 8 C 2.435686 1.495950 2.565756 3.804215 4.252917 9 H 3.435364 2.159233 1.087966 2.167335 3.418056 10 H 3.877281 3.390318 2.158191 1.089594 2.156424 11 H 3.390314 3.877304 3.417871 2.156425 1.089594 12 H 2.159233 3.435375 3.918305 3.418053 2.167337 13 H 2.180777 2.978499 4.305486 4.910309 4.481513 14 H 2.978401 2.180771 3.220134 4.481534 4.910247 15 S 2.508648 2.508607 3.738898 4.623853 4.623915 16 O 3.770880 3.770909 5.036124 6.018742 6.018756 17 O 2.990354 2.990215 3.859513 4.513772 4.513939 18 H 2.181948 3.362052 4.535825 4.809188 4.089852 19 H 3.362096 2.181961 2.754893 4.089947 4.809340 6 7 8 9 10 6 C 0.000000 7 C 2.565734 0.000000 8 C 3.730406 2.590734 0.000000 9 H 3.918306 4.586839 2.840686 0.000000 10 H 3.417865 5.335718 4.694799 2.487667 0.000000 11 H 2.158192 4.694759 5.335795 4.314198 2.481670 12 H 1.087965 2.840671 4.586875 5.006226 4.314197 13 H 3.220057 1.104983 2.949107 5.097490 5.995585 14 H 4.305363 2.949074 1.104982 3.396692 5.365209 15 S 3.739010 1.796686 1.796684 4.278127 5.602859 16 O 5.036121 2.691563 2.691681 5.450576 6.995910 17 O 3.859838 2.662080 2.661971 4.383699 5.370389 18 H 2.754870 1.102807 3.619625 5.465577 5.868286 19 H 4.535947 3.619632 1.102806 2.627934 4.801366 11 12 13 14 15 11 H 0.000000 12 H 2.487673 0.000000 13 H 5.365153 3.396520 0.000000 14 H 5.995509 5.097319 2.885727 0.000000 15 S 5.602961 4.278293 2.447946 2.447969 0.000000 16 O 6.995940 5.450564 2.886385 2.886566 1.441462 17 O 5.370659 4.384203 3.606774 3.606705 1.445690 18 H 4.801279 2.627974 1.745134 4.035379 2.468573 19 H 5.868473 5.465707 4.035402 1.745139 2.468572 16 17 18 19 16 O 0.000000 17 O 2.473252 0.000000 18 H 3.193667 2.952411 0.000000 19 H 3.193824 2.952258 4.587707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990770 0.7485883 0.6738658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9327537928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849384387879E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272591 -0.000040874 0.002650398 2 6 -0.000272368 0.000041276 0.002649630 3 6 0.000472618 -0.000032828 0.000312402 4 6 0.001746990 -0.000004831 -0.002817830 5 6 0.001746051 0.000005629 -0.002815424 6 6 0.000471759 0.000033467 0.000316056 7 6 0.000067500 -0.001006261 0.002977846 8 6 0.000067725 0.001006751 0.002978455 9 1 0.000034899 -0.000002878 0.000037975 10 1 0.000217125 -0.000009038 -0.000458123 11 1 0.000216997 0.000009074 -0.000457692 12 1 0.000034801 0.000002936 0.000038538 13 1 0.000112226 -0.000371990 0.000317445 14 1 0.000112139 0.000372180 0.000317429 15 16 -0.002395621 -0.000002146 -0.001770390 16 8 -0.000034227 0.000003782 -0.004640387 17 8 -0.002385600 -0.000004335 -0.000623720 18 1 0.000029776 0.000061626 0.000493589 19 1 0.000029801 -0.000061540 0.000493804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640387 RMS 0.001288216 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933567 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59137 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684780 -0.713232 -0.493869 2 6 0 0.684763 0.713036 -0.494098 3 6 0 1.822041 1.415096 -0.112876 4 6 0 2.941979 0.697667 0.336540 5 6 0 2.942031 -0.697588 0.336649 6 6 0 1.822113 -1.415164 -0.112576 7 6 0 -0.682510 -1.298792 -0.653201 8 6 0 -0.682525 1.298514 -0.653811 9 1 0 1.830438 2.503043 -0.113490 10 1 0 3.812438 1.240921 0.703124 11 1 0 3.812544 -1.240722 0.703283 12 1 0 1.830557 -2.503111 -0.112967 13 1 0 -0.965389 -1.458814 -1.709182 14 1 0 -0.965320 1.458002 -1.709894 15 16 0 -1.634644 0.000044 0.140171 16 8 0 -3.010462 -0.000175 -0.290028 17 8 0 -1.364019 0.000481 1.560346 18 1 0 -0.787856 -2.292701 -0.186300 19 1 0 -0.787919 2.292651 -0.187409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443010 1.389827 0.000000 4 C 2.788397 2.405248 1.403902 0.000000 5 C 2.405242 2.788415 2.433081 1.395255 0.000000 6 C 1.389827 2.443023 2.830260 2.433076 1.403900 7 C 1.495911 2.437663 3.732280 4.254686 3.805069 8 C 2.437668 1.495917 2.564966 3.805107 4.254743 9 H 3.435352 2.159064 1.087980 2.167357 3.417939 10 H 3.877338 3.390332 2.158210 1.089591 2.156323 11 H 3.390328 3.877358 3.417833 2.156324 1.089590 12 H 2.159064 3.435361 3.918216 3.417937 2.167358 13 H 2.180811 2.986028 4.310141 4.909471 4.475804 14 H 2.985934 2.180805 3.212739 4.475822 4.909409 15 S 2.508086 2.508048 3.743672 4.633651 4.633708 16 O 3.768928 3.768952 5.038597 6.025871 6.025885 17 O 2.987770 2.987639 3.866754 4.530496 4.530652 18 H 2.181279 3.361221 4.534834 4.809088 4.090223 19 H 3.361263 2.181292 2.754551 4.090310 4.809230 6 7 8 9 10 6 C 0.000000 7 C 2.564947 0.000000 8 C 3.732317 2.597305 0.000000 9 H 3.918217 4.589133 2.838630 0.000000 10 H 3.417828 5.338007 4.695666 2.487596 0.000000 11 H 2.158210 4.695629 5.338077 4.314121 2.481643 12 H 1.087979 2.838617 4.589166 5.006154 4.314120 13 H 3.212666 1.104863 2.965919 5.104821 5.994615 14 H 4.310022 2.965888 1.104862 3.384801 5.356935 15 S 3.743776 1.795263 1.795261 4.282073 5.614926 16 O 5.038597 2.690290 2.690394 5.452667 7.005614 17 O 3.867061 2.655628 2.655526 4.389658 5.391589 18 H 2.754532 1.103155 3.623049 5.464424 5.868583 19 H 4.534949 3.623056 1.103154 2.627836 4.802340 11 12 13 14 15 11 H 0.000000 12 H 2.487601 0.000000 13 H 5.356883 3.384638 0.000000 14 H 5.994541 5.104657 2.916816 0.000000 15 S 5.615021 4.282229 2.448729 2.448750 0.000000 16 O 7.005643 5.452661 2.885126 2.885291 1.441508 17 O 5.391841 4.390134 3.602536 3.602471 1.445731 18 H 4.802260 2.627878 1.745295 4.052234 2.465829 19 H 5.868758 5.464549 4.052256 1.745300 2.465827 16 17 18 19 16 O 0.000000 17 O 2.476824 0.000000 18 H 3.194748 2.939630 0.000000 19 H 3.194883 2.939487 4.585352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059274 0.7473761 0.6718451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8875588560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856129277683E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109562 -0.000029813 0.002380991 2 6 -0.000109300 0.000030224 0.002380194 3 6 0.000564188 -0.000045516 0.000261814 4 6 0.001738598 -0.000000650 -0.002695336 5 6 0.001737741 0.000001264 -0.002693124 6 6 0.000563339 0.000046075 0.000265345 7 6 0.000141180 -0.000749987 0.002654899 8 6 0.000141461 0.000750574 0.002655472 9 1 0.000041317 -0.000004007 0.000038146 10 1 0.000207088 -0.000008589 -0.000435417 11 1 0.000206977 0.000008605 -0.000435028 12 1 0.000041216 0.000004059 0.000038688 13 1 0.000103350 -0.000292704 0.000275261 14 1 0.000103274 0.000292870 0.000275256 15 16 -0.002346676 -0.000001529 -0.001232578 16 8 0.000000174 0.000003209 -0.004329243 17 8 -0.003079910 -0.000004178 -0.000236769 18 1 0.000027749 0.000053596 0.000415628 19 1 0.000027796 -0.000053503 0.000415799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329243 RMS 0.001217157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005224733 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83541 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684501 -0.713274 -0.484485 2 6 0 0.684485 0.713080 -0.484716 3 6 0 1.824455 1.415007 -0.111945 4 6 0 2.949167 0.697600 0.325638 5 6 0 2.949216 -0.697520 0.325755 6 6 0 1.824523 -1.415073 -0.111630 7 6 0 -0.681767 -1.301410 -0.642668 8 6 0 -0.681780 1.301135 -0.643275 9 1 0 1.832571 2.502971 -0.111720 10 1 0 3.823531 1.240933 0.682669 11 1 0 3.823631 -1.240733 0.682845 12 1 0 1.832685 -2.503037 -0.111171 13 1 0 -0.960841 -1.471959 -1.697955 14 1 0 -0.960776 1.471154 -1.698667 15 16 0 -1.638206 0.000042 0.138603 16 8 0 -3.010460 -0.000165 -0.303103 17 8 0 -1.374407 0.000469 1.560085 18 1 0 -0.786542 -2.291407 -0.166734 19 1 0 -0.786602 2.291363 -0.167834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442920 1.389673 0.000000 4 C 2.788472 2.405348 1.403968 0.000000 5 C 2.405342 2.788488 2.432989 1.395120 0.000000 6 C 1.389673 2.442931 2.830079 2.432985 1.403967 7 C 1.495865 2.439213 3.733863 4.256446 3.806122 8 C 2.439217 1.495871 2.564467 3.806155 4.256498 9 H 3.435295 2.158921 1.087995 2.167356 3.417810 10 H 3.877459 3.390432 2.158244 1.089585 2.156250 11 H 3.390429 3.877476 3.417798 2.156251 1.089585 12 H 2.158921 3.435303 3.918052 3.417808 2.167357 13 H 2.180657 2.992230 4.313685 4.908164 4.470314 14 H 2.992140 2.180651 3.205988 4.470330 4.908103 15 S 2.508391 2.508355 3.748990 4.643873 4.643927 16 O 3.767514 3.767535 5.041395 6.033187 6.033200 17 O 2.988109 2.987987 3.876767 4.550071 4.550217 18 H 2.180696 3.360354 4.534072 4.809586 4.091321 19 H 3.360395 2.180708 2.754767 4.091401 4.809718 6 7 8 9 10 6 C 0.000000 7 C 2.564451 0.000000 8 C 3.733897 2.602545 0.000000 9 H 3.918052 4.590982 2.837062 0.000000 10 H 3.417794 5.340200 4.696763 2.487513 0.000000 11 H 2.158244 4.696730 5.340263 4.314044 2.481666 12 H 1.087995 2.837051 4.591012 5.006008 4.314042 13 H 3.205919 1.104808 2.979979 5.110711 5.993111 14 H 4.313570 2.979948 1.104807 3.374291 5.349146 15 S 3.749088 1.794140 1.794137 4.286445 5.627290 16 O 5.041397 2.689118 2.689211 5.455022 7.015377 17 O 3.877053 2.650804 2.650710 4.397972 5.415457 18 H 2.754752 1.103442 3.625524 5.463409 5.869556 19 H 4.534181 3.625531 1.103442 2.628306 4.804174 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 5.349098 3.374136 0.000000 14 H 5.993036 5.110554 2.943113 0.000000 15 S 5.627378 4.286592 2.449194 2.449213 0.000000 16 O 7.015405 5.455021 2.883180 2.883329 1.441591 17 O 5.415693 4.398417 3.599154 3.599093 1.445754 18 H 4.804102 2.628350 1.745427 4.066208 2.463595 19 H 5.869719 5.463528 4.066229 1.745431 2.463592 16 17 18 19 16 O 0.000000 17 O 2.479545 0.000000 18 H 3.195966 2.929195 0.000000 19 H 3.196083 2.929064 4.582770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122738 0.7458239 0.6697055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8195696774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862477857644E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006774 -0.000021085 0.002171975 2 6 0.000007042 0.000021521 0.002171191 3 6 0.000627113 -0.000050908 0.000202819 4 6 0.001702056 0.000002406 -0.002580701 5 6 0.001701255 -0.000001963 -0.002578628 6 6 0.000626278 0.000051395 0.000206198 7 6 0.000193595 -0.000565515 0.002417587 8 6 0.000193887 0.000566179 0.002418171 9 1 0.000046708 -0.000004518 0.000033643 10 1 0.000196574 -0.000008098 -0.000413670 11 1 0.000196474 0.000008096 -0.000413309 12 1 0.000046606 0.000004567 0.000034162 13 1 0.000095601 -0.000235465 0.000243284 14 1 0.000095532 0.000235619 0.000243290 15 16 -0.002267952 -0.000001133 -0.000830890 16 8 0.000053398 0.000002728 -0.004080257 17 8 -0.003574269 -0.000003915 0.000036619 18 1 0.000026635 0.000046607 0.000359184 19 1 0.000026693 -0.000046516 0.000359333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080257 RMS 0.001169907 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004584224 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07953 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684627 -0.713290 -0.475465 2 6 0 0.684612 0.713098 -0.475700 3 6 0 1.827202 1.414897 -0.111226 4 6 0 2.956492 0.697545 0.314702 5 6 0 2.956538 -0.697463 0.314829 6 6 0 1.827266 -1.414961 -0.110897 7 6 0 -0.680804 -1.303505 -0.632537 8 6 0 -0.680816 1.303233 -0.633142 9 1 0 1.835046 2.502878 -0.110160 10 1 0 3.834583 1.240960 0.662318 11 1 0 3.834676 -1.240759 0.662512 12 1 0 1.835154 -2.502941 -0.109586 13 1 0 -0.956353 -1.483199 -1.687230 14 1 0 -0.956292 1.482401 -1.687942 15 16 0 -1.641793 0.000040 0.137514 16 8 0 -3.010280 -0.000157 -0.316074 17 8 0 -1.386603 0.000456 1.560570 18 1 0 -0.785189 -2.290050 -0.148854 19 1 0 -0.785246 2.290011 -0.149948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442811 1.389560 0.000000 4 C 2.788582 2.405497 1.404031 0.000000 5 C 2.405493 2.788595 2.432896 1.395007 0.000000 6 C 1.389560 2.442821 2.829858 2.432892 1.404030 7 C 1.495803 2.440419 3.735180 4.258096 3.807236 8 C 2.440422 1.495808 2.564180 3.807266 4.258142 9 H 3.435207 2.158803 1.088010 2.167343 3.417680 10 H 3.877611 3.390581 2.158287 1.089578 2.156199 11 H 3.390579 3.877626 3.417766 2.156200 1.089578 12 H 2.158803 3.435213 3.917846 3.417679 2.167344 13 H 2.180356 2.997380 4.316356 4.906499 4.465013 14 H 2.997295 2.180350 3.199755 4.465027 4.906438 15 S 2.509345 2.509311 3.754679 4.654260 4.654310 16 O 3.766470 3.766489 5.044360 6.040450 6.040463 17 O 2.990797 2.990683 3.888970 4.571717 4.571853 18 H 2.180185 3.359470 4.533501 4.810487 4.092903 19 H 3.359510 2.180196 2.755397 4.092976 4.810610 6 7 8 9 10 6 C 0.000000 7 C 2.564166 0.000000 8 C 3.735210 2.606737 0.000000 9 H 3.917846 4.592486 2.835881 0.000000 10 H 3.417762 5.342253 4.697970 2.487430 0.000000 11 H 2.158287 4.697941 5.342310 4.313972 2.481719 12 H 1.088009 2.835872 4.592513 5.005818 4.313971 13 H 3.199690 1.104806 2.991859 5.115453 5.991201 14 H 4.316245 2.991830 1.104804 3.364868 5.341769 15 S 3.754771 1.793239 1.793236 4.291147 5.639680 16 O 5.044365 2.687996 2.688077 5.457542 7.024939 17 O 3.889237 2.647298 2.647212 4.408228 5.441185 18 H 2.755384 1.103683 3.627273 5.462534 5.870973 19 H 4.533604 3.627280 1.103682 2.629225 4.806569 11 12 13 14 15 11 H 0.000000 12 H 2.487434 0.000000 13 H 5.341725 3.364721 0.000000 14 H 5.991127 5.115303 2.965600 0.000000 15 S 5.639762 4.291285 2.449390 2.449407 0.000000 16 O 7.024966 5.457544 2.880642 2.880776 1.441700 17 O 5.441405 4.408644 3.596464 3.596409 1.445757 18 H 4.806504 2.629270 1.745539 4.077923 2.461765 19 H 5.871125 5.462647 4.077944 1.745542 2.461763 16 17 18 19 16 O 0.000000 17 O 2.481556 0.000000 18 H 3.197280 2.920659 0.000000 19 H 3.197381 2.920542 4.580061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181326 0.7440358 0.6675051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7350619759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868543935420E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087739 -0.000014316 0.002006615 2 6 0.000088003 0.000014788 0.002005866 3 6 0.000666517 -0.000052600 0.000143990 4 6 0.001648453 0.000004602 -0.002474573 5 6 0.001647703 -0.000004313 -0.002472616 6 6 0.000665697 0.000053024 0.000147204 7 6 0.000229225 -0.000436689 0.002245936 8 6 0.000229504 0.000437408 0.002246554 9 1 0.000050730 -0.000004665 0.000027161 10 1 0.000186115 -0.000007570 -0.000393337 11 1 0.000186022 0.000007551 -0.000392999 12 1 0.000050626 0.000004708 0.000027653 13 1 0.000088852 -0.000195311 0.000220369 14 1 0.000088787 0.000195461 0.000220387 15 16 -0.002177918 -0.000000871 -0.000535069 16 8 0.000114667 0.000002310 -0.003882478 17 8 -0.003903370 -0.000003604 0.000220794 18 1 0.000026294 0.000041476 0.000319201 19 1 0.000026354 -0.000041388 0.000319341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903370 RMS 0.001135040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32372 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685059 -0.713284 -0.466775 2 6 0 0.685045 0.713094 -0.467013 3 6 0 1.830190 1.414776 -0.110732 4 6 0 2.963827 0.697499 0.303813 5 6 0 2.963869 -0.697416 0.303948 6 6 0 1.830250 -1.414838 -0.110389 7 6 0 -0.679678 -1.305213 -0.622697 8 6 0 -0.679689 1.304944 -0.623299 9 1 0 1.837795 2.502771 -0.108903 10 1 0 3.845450 1.240996 0.642216 11 1 0 3.845537 -1.240794 0.642426 12 1 0 1.837897 -2.502833 -0.108303 13 1 0 -0.951965 -1.493038 -1.676861 14 1 0 -0.951907 1.492248 -1.677572 15 16 0 -1.645356 0.000039 0.136803 16 8 0 -3.009888 -0.000150 -0.328935 17 8 0 -1.400139 0.000445 1.561596 18 1 0 -0.783780 -2.288650 -0.132204 19 1 0 -0.783834 2.288617 -0.133290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426378 0.000000 3 C 2.442689 1.389479 0.000000 4 C 2.788709 2.405673 1.404089 0.000000 5 C 2.405669 2.788720 2.432805 1.394915 0.000000 6 C 1.389479 2.442697 2.829614 2.432802 1.404088 7 C 1.495727 2.441366 3.736293 4.259625 3.808350 8 C 2.441368 1.495731 2.564036 3.808376 4.259665 9 H 3.435096 2.158708 1.088024 2.167323 3.417556 10 H 3.877776 3.390757 2.158333 1.089571 2.156165 11 H 3.390755 3.877789 3.417736 2.156166 1.089571 12 H 2.158709 3.435102 3.917617 3.417554 2.167324 13 H 2.179947 3.001757 4.318394 4.904584 4.459863 14 H 3.001676 2.179942 3.193909 4.459875 4.904524 15 S 2.510770 2.510738 3.760608 4.664644 4.664690 16 O 3.765659 3.765675 5.047374 6.047508 6.047520 17 O 2.995287 2.995182 3.902824 4.594790 4.594916 18 H 2.179726 3.358573 4.533064 4.811627 4.094769 19 H 3.358611 2.179736 2.756307 4.094836 4.811741 6 7 8 9 10 6 C 0.000000 7 C 2.564024 0.000000 8 C 3.736320 2.610157 0.000000 9 H 3.917617 4.593735 2.834981 0.000000 10 H 3.417733 5.344153 4.699202 2.487355 0.000000 11 H 2.158333 4.699176 5.344204 4.313908 2.481790 12 H 1.088023 2.834975 4.593759 5.005604 4.313907 13 H 3.193849 1.104844 3.002138 5.119350 5.989010 14 H 4.318288 3.002109 1.104843 3.356236 5.334715 15 S 3.760694 1.792499 1.792497 4.296089 5.651935 16 O 5.047380 2.686887 2.686959 5.460134 7.034148 17 O 3.903072 2.644795 2.644718 4.420002 5.468128 18 H 2.756298 1.103888 3.628488 5.461769 5.872640 19 H 4.533160 3.628496 1.103887 2.630475 4.809282 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 5.334674 3.356097 0.000000 14 H 5.988938 5.119207 2.985286 0.000000 15 S 5.652011 4.296219 2.449376 2.449391 0.000000 16 O 7.034173 5.460139 2.877614 2.877735 1.441825 17 O 5.468332 4.420389 3.594295 3.594246 1.445742 18 H 4.809224 2.630521 1.745637 4.087985 2.460238 19 H 5.872781 5.461876 4.088006 1.745641 2.460236 16 17 18 19 16 O 0.000000 17 O 2.483023 0.000000 18 H 3.198670 2.913557 0.000000 19 H 3.198757 2.913452 4.577267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235551 0.7420957 0.6652838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6392591013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874392074207E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142967 -0.000009153 0.001872473 2 6 0.000143225 0.000009658 0.001871778 3 6 0.000687666 -0.000052638 0.000090011 4 6 0.001585329 0.000006200 -0.002376834 5 6 0.001584618 -0.000006049 -0.002374976 6 6 0.000686872 0.000053010 0.000093052 7 6 0.000252252 -0.000348463 0.002121755 8 6 0.000252507 0.000349232 0.002122408 9 1 0.000053395 -0.000004637 0.000020294 10 1 0.000175916 -0.000007053 -0.000374629 11 1 0.000175829 0.000007020 -0.000374309 12 1 0.000053291 0.000004676 0.000020760 13 1 0.000082908 -0.000167672 0.000204486 14 1 0.000082848 0.000167820 0.000204515 15 16 -0.002085134 -0.000000701 -0.000319268 16 8 0.000178245 0.000001948 -0.003722640 17 8 -0.004105723 -0.000003281 0.000338582 18 1 0.000026464 0.000038090 0.000291202 19 1 0.000026524 -0.000038007 0.000291341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105723 RMS 0.001105783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56796 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685714 -0.713261 -0.458369 2 6 0 0.685701 0.713073 -0.458611 3 6 0 1.833344 1.414649 -0.110454 4 6 0 2.971091 0.697462 0.293005 5 6 0 2.971131 -0.697378 0.293148 6 6 0 1.833400 -1.414709 -0.110098 7 6 0 -0.678434 -1.306649 -0.613041 8 6 0 -0.678443 1.306384 -0.613640 9 1 0 1.840752 2.502657 -0.107974 10 1 0 3.856059 1.241036 0.622413 11 1 0 3.856139 -1.240836 0.622641 12 1 0 1.840848 -2.502717 -0.107350 13 1 0 -0.947698 -1.501907 -1.666702 14 1 0 -0.947643 1.501125 -1.667413 15 16 0 -1.648871 0.000037 0.136383 16 8 0 -3.009269 -0.000144 -0.341710 17 8 0 -1.414644 0.000434 1.562995 18 1 0 -0.782305 -2.287212 -0.116378 19 1 0 -0.782355 2.287184 -0.117456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426333 0.000000 3 C 2.442559 1.389426 0.000000 4 C 2.788843 2.405863 1.404139 0.000000 5 C 2.405860 2.788853 2.432717 1.394840 0.000000 6 C 1.389426 2.442566 2.829358 2.432714 1.404138 7 C 1.495638 2.442128 3.737256 4.261034 3.809424 8 C 2.442130 1.495641 2.563980 3.809448 4.261070 9 H 3.434969 2.158634 1.088037 2.167298 3.417438 10 H 3.877944 3.390947 2.158381 1.089564 2.156145 11 H 3.390945 3.877955 3.417707 2.156146 1.089564 12 H 2.158634 3.434974 3.917373 3.417437 2.167299 13 H 2.179465 3.005597 4.320000 4.902508 4.454829 14 H 3.005520 2.179460 3.188336 4.454839 4.902449 15 S 2.512532 2.512502 3.766680 4.674932 4.674975 16 O 3.764976 3.764990 5.050348 6.054273 6.054285 17 O 3.001130 3.001033 3.917891 4.618810 4.618926 18 H 2.179302 3.357658 4.532706 4.812884 4.096775 19 H 3.357695 2.179313 2.757399 4.096835 4.812990 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.737280 2.613032 0.000000 9 H 3.917374 4.594801 2.834275 0.000000 10 H 3.417705 5.345902 4.700405 2.487290 0.000000 11 H 2.158381 4.700382 5.345947 4.313852 2.481872 12 H 1.088036 2.834270 4.594824 5.005374 4.313851 13 H 3.188280 1.104913 3.011302 5.122658 5.986641 14 H 4.319899 3.011273 1.104912 3.348143 5.327898 15 S 3.766760 1.791874 1.791872 4.301196 5.663970 16 O 5.050355 2.685771 2.685834 5.462724 7.042924 17 O 3.918120 2.643030 2.642960 4.432930 5.495826 18 H 2.757392 1.104068 3.629323 5.461075 5.874416 19 H 4.532797 3.629330 1.104067 2.631960 4.812143 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 5.327861 3.348013 0.000000 14 H 5.986570 5.122522 3.003033 0.000000 15 S 5.664041 4.301317 2.449204 2.449217 0.000000 16 O 7.042948 5.462731 2.874191 2.874299 1.441962 17 O 5.496015 4.433289 3.592494 3.592450 1.445713 18 H 4.812090 2.632006 1.745727 4.096894 2.458930 19 H 5.874547 5.461176 4.096915 1.745730 2.458927 16 17 18 19 16 O 0.000000 17 O 2.484095 0.000000 18 H 3.200129 2.907485 0.000000 19 H 3.200203 2.907393 4.574396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286017 0.7400652 0.6630673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5361142225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880057212945E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179879 -0.000005271 0.001760823 2 6 0.000180121 0.000005806 0.001760178 3 6 0.000695139 -0.000052024 0.000042848 4 6 0.001517509 0.000007374 -0.002286850 5 6 0.001516838 -0.000007340 -0.002285087 6 6 0.000694368 0.000052346 0.000045713 7 6 0.000266168 -0.000288739 0.002030469 8 6 0.000266399 0.000289548 0.002031153 9 1 0.000054883 -0.000004538 0.000013868 10 1 0.000166053 -0.000006584 -0.000357547 11 1 0.000165972 0.000006539 -0.000357244 12 1 0.000054781 0.000004571 0.000014306 13 1 0.000077612 -0.000148871 0.000193630 14 1 0.000077554 0.000149021 0.000193667 15 16 -0.001993207 -0.000000582 -0.000162732 16 8 0.000241122 0.000001631 -0.003589141 17 8 -0.004215063 -0.000002968 0.000408554 18 1 0.000026905 0.000036039 0.000271625 19 1 0.000026964 -0.000035959 0.000271764 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215063 RMS 0.001078694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81222 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686534 -0.713223 -0.450203 2 6 0 0.686522 0.713038 -0.450448 3 6 0 1.836608 1.414517 -0.110374 4 6 0 2.978243 0.697432 0.282285 5 6 0 2.978279 -0.697348 0.282437 6 6 0 1.836661 -1.414576 -0.110004 7 6 0 -0.677103 -1.307899 -0.603482 8 6 0 -0.677112 1.307638 -0.604078 9 1 0 1.843860 2.502538 -0.107361 10 1 0 3.866377 1.241080 0.602912 11 1 0 3.866451 -1.240881 0.603155 12 1 0 1.843950 -2.502595 -0.106712 13 1 0 -0.943560 -1.510142 -1.656634 14 1 0 -0.943508 1.509369 -1.657342 15 16 0 -1.652327 0.000037 0.136184 16 8 0 -3.008414 -0.000139 -0.354425 17 8 0 -1.429849 0.000424 1.564637 18 1 0 -0.780754 -2.285730 -0.101059 19 1 0 -0.780802 2.285708 -0.102129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426261 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788981 2.406060 1.404180 0.000000 5 C 2.406057 2.788990 2.432630 1.394780 0.000000 6 C 1.389397 2.442430 2.829093 2.432628 1.404179 7 C 1.495540 2.442760 3.738108 4.262334 3.810439 8 C 2.442762 1.495543 2.563972 3.810460 4.262366 9 H 3.434831 2.158576 1.088049 2.167269 3.417326 10 H 3.878112 3.391146 2.158429 1.089558 2.156136 11 H 3.391144 3.878122 3.417678 2.156137 1.089558 12 H 2.158576 3.434835 3.917121 3.417325 2.167270 13 H 2.178935 3.009083 4.321329 4.900339 4.449882 14 H 3.009009 2.178930 3.182948 4.449891 4.900282 15 S 2.514530 2.514502 3.772826 4.685070 4.685110 16 O 3.764346 3.764358 5.053222 6.060698 6.060709 17 O 3.007981 3.007891 3.933836 4.643438 4.643546 18 H 2.178902 3.356722 4.532384 4.814173 4.098824 19 H 3.356757 2.178911 2.758601 4.098879 4.814271 6 7 8 9 10 6 C 0.000000 7 C 2.563963 0.000000 8 C 3.738129 2.615538 0.000000 9 H 3.917121 4.595739 2.833692 0.000000 10 H 3.417675 5.347512 4.701546 2.487235 0.000000 11 H 2.158429 4.701526 5.347553 4.313802 2.481960 12 H 1.088049 2.833688 4.595759 5.005133 4.313801 13 H 3.182895 1.105002 3.019728 5.125578 5.984167 14 H 4.321232 3.019700 1.105001 3.340396 5.321252 15 S 3.772900 1.791330 1.791328 4.306408 5.675748 16 O 5.053229 2.684638 2.684693 5.465253 7.051232 17 O 3.934048 2.641795 2.641732 4.446720 5.523961 18 H 2.758595 1.104231 3.629885 5.460416 5.876205 19 H 4.532469 3.629892 1.104230 2.633608 4.815039 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 H 5.321217 3.340274 0.000000 14 H 5.984098 5.125449 3.019511 0.000000 15 S 5.675813 4.306520 2.448915 2.448927 0.000000 16 O 7.051254 5.465262 2.870450 2.870547 1.442106 17 O 5.524136 4.447052 3.590943 3.590904 1.445675 18 H 4.814992 2.633654 1.745811 4.105031 2.457774 19 H 5.876326 5.460512 4.105052 1.745813 2.457772 16 17 18 19 16 O 0.000000 17 O 2.484888 0.000000 18 H 3.201655 2.902132 0.000000 19 H 3.201719 2.902050 4.571438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333287 0.7379874 0.6608715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4284781265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885558130494E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203920 -0.000002381 0.001665642 2 6 0.000204151 0.000002940 0.001665052 3 6 0.000692638 -0.000051183 0.000002928 4 6 0.001447963 0.000008288 -0.002203725 5 6 0.001447331 -0.000008356 -0.002202057 6 6 0.000691898 0.000051462 0.000005620 7 6 0.000273597 -0.000248583 0.001961260 8 6 0.000273798 0.000249424 0.001961962 9 1 0.000055419 -0.000004426 0.000008218 10 1 0.000156579 -0.000006175 -0.000341988 11 1 0.000156503 0.000006119 -0.000341701 12 1 0.000055319 0.000004455 0.000008628 13 1 0.000072834 -0.000136124 0.000186198 14 1 0.000072780 0.000136278 0.000186242 15 16 -0.001903638 -0.000000491 -0.000049615 16 8 0.000301811 0.000001352 -0.003473109 17 8 -0.004257879 -0.000002675 0.000444719 18 1 0.000027459 0.000034938 0.000257791 19 1 0.000027515 -0.000034862 0.000257933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257879 RMS 0.001052239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05649 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687472 -0.713175 -0.442237 2 6 0 0.687460 0.712992 -0.442485 3 6 0 1.839940 1.414383 -0.110468 4 6 0 2.985256 0.697408 0.271650 5 6 0 2.985290 -0.697325 0.271810 6 6 0 1.839989 -1.414440 -0.110085 7 6 0 -0.675710 -1.309028 -0.593955 8 6 0 -0.675718 1.308771 -0.594547 9 1 0 1.847070 2.502414 -0.107033 10 1 0 3.876394 1.241125 0.583687 11 1 0 3.876463 -1.240928 0.583947 12 1 0 1.847154 -2.502471 -0.106361 13 1 0 -0.939550 -1.517987 -1.646563 14 1 0 -0.939502 1.517222 -1.647269 15 16 0 -1.655718 0.000036 0.136153 16 8 0 -3.007322 -0.000134 -0.367104 17 8 0 -1.445557 0.000415 1.566426 18 1 0 -0.779127 -2.284199 -0.086012 19 1 0 -0.779172 2.284181 -0.087074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426167 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789120 2.406261 1.404213 0.000000 5 C 2.406259 2.789127 2.432544 1.394732 0.000000 6 C 1.389386 2.442290 2.828823 2.432542 1.404213 7 C 1.495434 2.443306 3.738879 4.263534 3.811384 8 C 2.443307 1.495436 2.563985 3.811402 4.263563 9 H 3.434683 2.158531 1.088061 2.167237 3.417220 10 H 3.878278 3.391350 2.158475 1.089552 2.156136 11 H 3.391348 3.878286 3.417647 2.156136 1.089552 12 H 2.158531 3.434686 3.916862 3.417219 2.167237 13 H 2.178376 3.012347 4.322493 4.898123 4.444998 14 H 3.012278 2.178370 3.177677 4.445005 4.898068 15 S 2.516693 2.516667 3.778998 4.695032 4.695068 16 O 3.763717 3.763728 5.055953 6.066758 6.066768 17 O 3.015584 3.015502 3.950414 4.668441 4.668541 18 H 2.178514 3.355757 4.532065 4.815441 4.100858 19 H 3.355790 2.178523 2.759863 4.100908 4.815532 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.738898 2.617799 0.000000 9 H 3.916862 4.596586 2.833181 0.000000 10 H 3.417645 5.348997 4.702609 2.487187 0.000000 11 H 2.158475 4.702592 5.349033 4.313757 2.482052 12 H 1.088060 2.833178 4.596604 5.004885 4.313756 13 H 3.177628 1.105106 3.027690 5.128258 5.981641 14 H 4.322401 3.027664 1.105106 3.332854 5.314720 15 S 3.779066 1.790843 1.790841 4.311678 5.687254 16 O 5.055961 2.683482 2.683531 5.467678 7.059056 17 O 3.950609 2.640937 2.640881 4.461150 5.552324 18 H 2.759860 1.104381 3.630252 5.459763 5.877949 19 H 4.532144 3.630259 1.104381 2.635369 4.817902 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 5.314689 3.332739 0.000000 14 H 5.981574 5.128136 3.035210 0.000000 15 S 5.687314 4.311782 2.448544 2.448554 0.000000 16 O 7.059076 5.467688 2.866457 2.866544 1.442255 17 O 5.552485 4.461457 3.589552 3.589518 1.445631 18 H 4.817860 2.635414 1.745891 4.112669 2.456724 19 H 5.878060 5.459853 4.112689 1.745893 2.456722 16 17 18 19 16 O 0.000000 17 O 2.485487 0.000000 18 H 3.203251 2.897264 0.000000 19 H 3.203305 2.897192 4.568380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377833 0.7358919 0.6587060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3183622665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.890905265322E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218950 -0.000000263 0.001582768 2 6 0.000219167 0.000000839 0.001582230 3 6 0.000682978 -0.000050283 -0.000030151 4 6 0.001378552 0.000009003 -0.002126534 5 6 0.001377957 -0.000009156 -0.002124956 6 6 0.000682274 0.000050522 -0.000027632 7 6 0.000276482 -0.000221577 0.001906435 8 6 0.000276659 0.000222443 0.001907146 9 1 0.000055214 -0.000004315 0.000003444 10 1 0.000147511 -0.000005830 -0.000327774 11 1 0.000147440 0.000005765 -0.000327503 12 1 0.000055118 0.000004339 0.000003828 13 1 0.000068506 -0.000127448 0.000181025 14 1 0.000068455 0.000127604 0.000181073 15 16 -0.001816944 -0.000000421 0.000031936 16 8 0.000359438 0.000001109 -0.003368316 17 8 -0.004253823 -0.000002406 0.000457289 18 1 0.000028006 0.000034483 0.000247775 19 1 0.000028059 -0.000034409 0.000247918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253823 RMS 0.001025836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003482881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30078 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688496 -0.713118 -0.434439 2 6 0 0.688486 0.712938 -0.434689 3 6 0 1.843309 1.414246 -0.110713 4 6 0 2.992118 0.697389 0.261089 5 6 0 2.992149 -0.697307 0.261257 6 6 0 1.843353 -1.414302 -0.110319 7 6 0 -0.674272 -1.310078 -0.584412 8 6 0 -0.674279 1.309826 -0.585000 9 1 0 1.850347 2.502288 -0.106957 10 1 0 3.886114 1.241170 0.564708 11 1 0 3.886177 -1.240976 0.564983 12 1 0 1.850425 -2.502343 -0.106263 13 1 0 -0.935663 -1.525615 -1.636425 14 1 0 -0.935618 1.524859 -1.637129 15 16 0 -1.659042 0.000035 0.136249 16 8 0 -3.005990 -0.000130 -0.379762 17 8 0 -1.461629 0.000406 1.568291 18 1 0 -0.777424 -2.282610 -0.071073 19 1 0 -0.777465 2.282598 -0.072126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426056 0.000000 3 C 2.442144 1.389391 0.000000 4 C 2.789259 2.406465 1.404238 0.000000 5 C 2.406462 2.789265 2.432458 1.394695 0.000000 6 C 1.389392 2.442148 2.828548 2.432456 1.404238 7 C 1.495322 2.443792 3.739591 4.264647 3.812255 8 C 2.443793 1.495324 2.564000 3.812271 4.264672 9 H 3.434528 2.158496 1.088072 2.167201 3.417119 10 H 3.878441 3.391556 2.158519 1.089547 2.156142 11 H 3.391555 3.878447 3.417613 2.156143 1.089547 12 H 2.158496 3.434531 3.916598 3.417118 2.167202 13 H 2.177800 3.015485 4.323570 4.895893 4.440158 14 H 3.015419 2.177795 3.172477 4.440163 4.895840 15 S 2.518969 2.518945 3.785160 4.704803 4.704837 16 O 3.763053 3.763062 5.058512 6.072440 6.072449 17 O 3.023753 3.023677 3.967444 4.693658 4.693749 18 H 2.178132 3.354760 4.531727 4.816655 4.102842 19 H 3.354792 2.178140 2.761156 4.102887 4.816739 6 7 8 9 10 6 C 0.000000 7 C 2.563994 0.000000 8 C 3.739608 2.619904 0.000000 9 H 3.916598 4.597369 2.832707 0.000000 10 H 3.417612 5.350371 4.703586 2.487147 0.000000 11 H 2.158519 4.703571 5.350403 4.313715 2.482147 12 H 1.088071 2.832704 4.597385 5.004632 4.313714 13 H 3.172432 1.105221 3.035381 5.130802 5.979099 14 H 4.323483 3.035356 1.105220 3.325416 5.308264 15 S 3.785223 1.790397 1.790394 4.316970 5.698486 16 O 5.058519 2.682304 2.682347 5.469966 7.066396 17 O 3.967624 2.640346 2.640296 4.476054 5.580773 18 H 2.761154 1.104524 3.630475 5.459095 5.879611 19 H 4.531801 3.630483 1.104524 2.637210 4.820695 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.308235 3.325309 0.000000 14 H 5.979034 5.130687 3.050474 0.000000 15 S 5.698541 4.317066 2.448113 2.448122 0.000000 16 O 7.066414 5.469976 2.862265 2.862343 1.442407 17 O 5.580921 4.476336 3.588256 3.588225 1.445585 18 H 4.820658 2.637254 1.745969 4.119997 2.455748 19 H 5.879714 5.459179 4.120017 1.745970 2.455746 16 17 18 19 16 O 0.000000 17 O 2.485953 0.000000 18 H 3.204920 2.892717 0.000000 19 H 3.204966 2.892654 4.565207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420031 0.7337989 0.6565768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2071718502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896104857858E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227687 0.000001261 0.001509290 2 6 0.000227890 -0.000000672 0.001508799 3 6 0.000668282 -0.000049375 -0.000057136 4 6 0.001310386 0.000009565 -0.002054380 5 6 0.001309829 -0.000009792 -0.002052895 6 6 0.000667616 0.000049580 -0.000054786 7 6 0.000276197 -0.000203273 0.001860704 8 6 0.000276354 0.000204158 0.001861412 9 1 0.000054457 -0.000004213 -0.000000490 10 1 0.000138858 -0.000005542 -0.000314726 11 1 0.000138792 0.000005471 -0.000314470 12 1 0.000054365 0.000004233 -0.000000132 13 1 0.000064571 -0.000121444 0.000177300 14 1 0.000064523 0.000121601 0.000177350 15 16 -0.001733317 -0.000000364 0.000090568 16 8 0.000413560 0.000000897 -0.003270553 17 8 -0.004217062 -0.000002162 0.000453557 18 1 0.000028481 0.000034461 0.000240222 19 1 0.000028531 -0.000034389 0.000240365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217062 RMS 0.000999337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478141 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54506 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689583 -0.713054 -0.426781 2 6 0 0.689574 0.712877 -0.427033 3 6 0 1.846690 1.414107 -0.111091 4 6 0 2.998824 0.697374 0.250592 5 6 0 2.998853 -0.697294 0.250767 6 6 0 1.846731 -1.414163 -0.110684 7 6 0 -0.672801 -1.311081 -0.574823 8 6 0 -0.672807 1.310833 -0.575408 9 1 0 1.853660 2.502160 -0.107098 10 1 0 3.895543 1.241216 0.545942 11 1 0 3.895601 -1.241025 0.546232 12 1 0 1.853732 -2.502214 -0.106382 13 1 0 -0.931893 -1.533144 -1.626175 14 1 0 -0.931851 1.532398 -1.626876 15 16 0 -1.662297 0.000034 0.136443 16 8 0 -3.004421 -0.000127 -0.392410 17 8 0 -1.477967 0.000398 1.570179 18 1 0 -0.775648 -2.280957 -0.056130 19 1 0 -0.775687 2.280950 -0.057174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425931 0.000000 3 C 2.442002 1.389410 0.000000 4 C 2.789397 2.406668 1.404255 0.000000 5 C 2.406667 2.789402 2.432372 1.394668 0.000000 6 C 1.389411 2.442005 2.828270 2.432370 1.404255 7 C 1.495206 2.444240 3.740258 4.265680 3.813053 8 C 2.444241 1.495208 2.564005 3.813067 4.265702 9 H 3.434367 2.158469 1.088083 2.167163 3.417021 10 H 3.878600 3.391764 2.158560 1.089542 2.156154 11 H 3.391763 3.878606 3.417577 2.156155 1.089541 12 H 2.158469 3.434369 3.916330 3.417021 2.167163 13 H 2.177218 3.018560 4.324615 4.893669 4.435348 14 H 3.018499 2.177213 3.167315 4.435353 4.893618 15 S 2.521321 2.521299 3.791288 4.714379 4.714409 16 O 3.762328 3.762336 5.060877 6.077739 6.077747 17 O 3.032348 3.032279 3.984794 4.718977 4.719061 18 H 2.177752 3.353727 4.531355 4.817797 4.104757 19 H 3.353757 2.177760 2.762460 4.104798 4.817874 6 7 8 9 10 6 C 0.000000 7 C 2.563999 0.000000 8 C 3.740273 2.621914 0.000000 9 H 3.916330 4.598106 2.832245 0.000000 10 H 3.417576 5.351644 4.704475 2.487111 0.000000 11 H 2.158560 4.704462 5.351672 4.313675 2.482242 12 H 1.088082 2.832243 4.598120 5.004374 4.313675 13 H 3.167273 1.105342 3.042933 5.133282 5.976563 14 H 4.324532 3.042909 1.105342 3.318017 5.301854 15 S 3.791346 1.789979 1.789976 4.322257 5.709449 16 O 5.060884 2.681106 2.681143 5.472093 7.073255 17 O 3.984959 2.639943 2.639898 4.491304 5.609215 18 H 2.762459 1.104663 3.630589 5.458394 5.881175 19 H 4.531424 3.630597 1.104662 2.639108 4.823399 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.301827 3.317917 0.000000 14 H 5.976501 5.133173 3.065543 0.000000 15 S 5.709500 4.322346 2.447641 2.447649 0.000000 16 O 7.073272 5.472102 2.857917 2.857987 1.442561 17 O 5.609352 4.491563 3.587008 3.586980 1.445537 18 H 4.823366 2.639151 1.746046 4.127144 2.454822 19 H 5.881270 5.458473 4.127164 1.746047 2.454820 16 17 18 19 16 O 0.000000 17 O 2.486326 0.000000 18 H 3.206665 2.888376 0.000000 19 H 3.206704 2.888320 4.561907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460179 0.7317220 0.6544875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0958842337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901161049885E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232024 0.000002338 0.001443115 2 6 0.000232214 -0.000001743 0.001442669 3 6 0.000650146 -0.000048473 -0.000078867 4 6 0.001244102 0.000010024 -0.001986479 5 6 0.001243585 -0.000010311 -0.001985088 6 6 0.000649520 0.000048647 -0.000076679 7 6 0.000273710 -0.000190633 0.001820511 8 6 0.000273845 0.000191529 0.001821208 9 1 0.000053295 -0.000004118 -0.000003669 10 1 0.000130614 -0.000005305 -0.000302667 11 1 0.000130554 0.000005227 -0.000302426 12 1 0.000053208 0.000004135 -0.000003337 13 1 0.000060983 -0.000117150 0.000174477 14 1 0.000060939 0.000117307 0.000174528 15 16 -0.001652803 -0.000000317 0.000132554 16 8 0.000463970 0.000000714 -0.003177087 17 8 -0.004157648 -0.000001942 0.000438679 18 1 0.000028847 0.000034726 0.000234209 19 1 0.000028894 -0.000034656 0.000234350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157648 RMS 0.000972768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78935 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690717 -0.712985 -0.419241 2 6 0 0.690709 0.712811 -0.419496 3 6 0 1.850068 1.413967 -0.111581 4 6 0 3.005372 0.697363 0.240148 5 6 0 3.005398 -0.697284 0.240330 6 6 0 1.850106 -1.414022 -0.111163 7 6 0 -0.671305 -1.312056 -0.565167 8 6 0 -0.671310 1.311812 -0.565748 9 1 0 1.856988 2.502030 -0.107422 10 1 0 3.904691 1.241262 0.527358 11 1 0 3.904744 -1.241075 0.527662 12 1 0 1.857054 -2.502083 -0.106687 13 1 0 -0.928230 -1.540654 -1.615782 14 1 0 -0.928191 1.539918 -1.616481 15 16 0 -1.665486 0.000034 0.136711 16 8 0 -3.002616 -0.000125 -0.405053 17 8 0 -1.494499 0.000391 1.572053 18 1 0 -0.773804 -2.279235 -0.041109 19 1 0 -0.773840 2.279233 -0.042144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789534 2.406872 1.404265 0.000000 5 C 2.406871 2.789538 2.432285 1.394647 0.000000 6 C 1.389441 2.441861 2.827989 2.432284 1.404265 7 C 1.495087 2.444664 3.740890 4.266643 3.813779 8 C 2.444665 1.495088 2.563991 3.813792 4.266663 9 H 3.434201 2.158449 1.088093 2.167121 3.416927 10 H 3.878757 3.391972 2.158598 1.089537 2.156171 11 H 3.391971 3.878762 3.417538 2.156171 1.089537 12 H 2.158450 3.434203 3.916060 3.416926 2.167121 13 H 2.176635 3.021617 4.325662 4.891464 4.430559 14 H 3.021559 2.176630 3.162169 4.430563 4.891415 15 S 2.523722 2.523702 3.797364 4.723757 4.723785 16 O 3.761526 3.761533 5.063035 6.082655 6.082662 17 O 3.041271 3.041208 4.002368 4.744321 4.744398 18 H 2.177371 3.352657 4.530939 4.818860 4.106597 19 H 3.352685 2.177379 2.763766 4.106634 4.818930 6 7 8 9 10 6 C 0.000000 7 C 2.563987 0.000000 8 C 3.740903 2.623868 0.000000 9 H 3.916060 4.598809 2.831779 0.000000 10 H 3.417537 5.352829 4.705278 2.487080 0.000000 11 H 2.158598 4.705266 5.352854 4.313637 2.482336 12 H 1.088093 2.831778 4.598822 5.004113 4.313637 13 H 3.162130 1.105468 3.050434 5.135746 5.974047 14 H 4.325584 3.050411 1.105468 3.310610 5.295469 15 S 3.797417 1.789583 1.789580 4.327518 5.720150 16 O 5.063041 2.679890 2.679923 5.474040 7.079641 17 O 4.002520 2.639673 2.639633 4.506807 5.637589 18 H 2.763766 1.104798 3.630616 5.457651 5.882633 19 H 4.531003 3.630623 1.104797 2.641052 4.826010 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 5.295445 3.310517 0.000000 14 H 5.973987 5.135644 3.080572 0.000000 15 S 5.720196 4.327599 2.447141 2.447148 0.000000 16 O 7.079656 5.474049 2.853449 2.853512 1.442715 17 O 5.637713 4.507045 3.585774 3.585750 1.445490 18 H 4.825980 2.641094 1.746123 4.134194 2.453931 19 H 5.882720 5.457725 4.134213 1.746124 2.453930 16 17 18 19 16 O 0.000000 17 O 2.486637 0.000000 18 H 3.208489 2.884161 0.000000 19 H 3.208522 2.884112 4.558468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498508 0.7296702 0.6524399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9851770925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906076926804E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233294 0.000003059 0.001382721 2 6 0.000233473 -0.000002462 0.001382317 3 6 0.000629709 -0.000047577 -0.000096168 4 6 0.001180054 0.000010384 -0.001922150 5 6 0.001179576 -0.000010723 -0.001920848 6 6 0.000629126 0.000047727 -0.000094137 7 6 0.000269695 -0.000181608 0.001783524 8 6 0.000269817 0.000182507 0.001784202 9 1 0.000051848 -0.000004030 -0.000006204 10 1 0.000122769 -0.000005108 -0.000291445 11 1 0.000122713 0.000005026 -0.000291221 12 1 0.000051765 0.000004043 -0.000005896 13 1 0.000057703 -0.000113917 0.000172191 14 1 0.000057661 0.000114074 0.000172242 15 16 -0.001575380 -0.000000277 0.000162418 16 8 0.000510604 0.000000557 -0.003086202 17 8 -0.004082653 -0.000001743 0.000416290 18 1 0.000029091 0.000035177 0.000229115 19 1 0.000029135 -0.000035109 0.000229253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082653 RMS 0.000946209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003553972 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03363 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691886 -0.712911 -0.411803 2 6 0 0.691878 0.712740 -0.412060 3 6 0 1.853429 1.413826 -0.112169 4 6 0 3.011761 0.697355 0.229748 5 6 0 3.011785 -0.697278 0.229937 6 6 0 1.853464 -1.413880 -0.111741 7 6 0 -0.669791 -1.313016 -0.555432 8 6 0 -0.669796 1.312778 -0.556010 9 1 0 1.860313 2.501899 -0.107904 10 1 0 3.913568 1.241307 0.508929 11 1 0 3.913616 -1.241124 0.509247 12 1 0 1.860373 -2.501952 -0.107149 13 1 0 -0.924667 -1.548197 -1.605230 14 1 0 -0.924631 1.547470 -1.605926 15 16 0 -1.668607 0.000033 0.137038 16 8 0 -3.000578 -0.000123 -0.417692 17 8 0 -1.511176 0.000384 1.573884 18 1 0 -0.771898 -2.277438 -0.025963 19 1 0 -0.771931 2.277442 -0.026989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425651 0.000000 3 C 2.441715 1.389481 0.000000 4 C 2.789670 2.407075 1.404268 0.000000 5 C 2.407074 2.789674 2.432197 1.394634 0.000000 6 C 1.389481 2.441718 2.827706 2.432197 1.404268 7 C 1.494965 2.445074 3.741496 4.267544 3.814438 8 C 2.445074 1.494966 2.563956 3.814449 4.267561 9 H 3.434033 2.158435 1.088104 2.167077 3.416835 10 H 3.878911 3.392181 2.158633 1.089532 2.156192 11 H 3.392180 3.878915 3.417497 2.156192 1.089532 12 H 2.158435 3.434034 3.915787 3.416835 2.167077 13 H 2.176055 3.024683 4.326734 4.889286 4.425783 14 H 3.024629 2.176050 3.157023 4.425786 4.889239 15 S 2.526152 2.526133 3.803374 4.732938 4.732964 16 O 3.760637 3.760643 5.064976 6.087189 6.087196 17 O 3.050446 3.050389 4.020095 4.769637 4.769707 18 H 2.176988 3.351548 4.530475 4.819840 4.108363 19 H 3.351574 2.176995 2.765069 4.108396 4.819905 6 7 8 9 10 6 C 0.000000 7 C 2.563952 0.000000 8 C 3.741507 2.625794 0.000000 9 H 3.915787 4.599487 2.831300 0.000000 10 H 3.417496 5.353934 4.705999 2.487053 0.000000 11 H 2.158633 4.705989 5.353956 4.313601 2.482431 12 H 1.088103 2.831299 4.599499 5.003851 4.313600 13 H 3.156986 1.105598 3.057940 5.138227 5.971559 14 H 4.326661 3.057918 1.105598 3.303168 5.289094 15 S 3.803423 1.789203 1.789200 4.332737 5.730597 16 O 5.064981 2.678661 2.678690 5.475796 7.085562 17 O 4.020233 2.639496 2.639460 4.522491 5.665851 18 H 2.765070 1.104931 3.630567 5.456859 5.883984 19 H 4.530534 3.630574 1.104931 2.643036 4.828529 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 5.289072 3.303081 0.000000 14 H 5.971503 5.138132 3.095667 0.000000 15 S 5.730639 4.332812 2.446622 2.446628 0.000000 16 O 7.085575 5.475804 2.848892 2.848947 1.442869 17 O 5.665965 4.522709 3.584531 3.584509 1.445445 18 H 4.828502 2.643075 1.746200 4.141200 2.453065 19 H 5.884064 5.456927 4.141217 1.746201 2.453064 16 17 18 19 16 O 0.000000 17 O 2.486904 0.000000 18 H 3.210394 2.880020 0.000000 19 H 3.210422 2.879977 4.554880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535201 0.7276495 0.6504351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8755188754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910855032969E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232424 0.000003506 0.001326977 2 6 0.000232586 -0.000002911 0.001326609 3 6 0.000607815 -0.000046690 -0.000109787 4 6 0.001118399 0.000010670 -0.001860822 5 6 0.001117958 -0.000011050 -0.001859607 6 6 0.000607273 0.000046814 -0.000107909 7 6 0.000264625 -0.000174835 0.001748246 8 6 0.000264730 0.000175731 0.001748898 9 1 0.000050205 -0.000003947 -0.000008198 10 1 0.000115301 -0.000004944 -0.000280929 11 1 0.000115251 0.000004859 -0.000280720 12 1 0.000050128 0.000003958 -0.000007913 13 1 0.000054694 -0.000111317 0.000170203 14 1 0.000054655 0.000111472 0.000170253 15 16 -0.001500981 -0.000000241 0.000183419 16 8 0.000553502 0.000000424 -0.002996869 17 8 -0.003997030 -0.000001565 0.000388942 18 1 0.000029212 0.000035745 0.000224536 19 1 0.000029253 -0.000035678 0.000224670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997030 RMS 0.000919750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003625539 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27792 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693080 -0.712834 -0.404451 2 6 0 0.693073 0.712666 -0.404710 3 6 0 1.856765 1.413684 -0.112841 4 6 0 3.017995 0.697350 0.219383 5 6 0 3.018016 -0.697275 0.219579 6 6 0 1.856796 -1.413737 -0.112402 7 6 0 -0.668264 -1.313970 -0.545612 8 6 0 -0.668268 1.313737 -0.546185 9 1 0 1.863622 2.501767 -0.108518 10 1 0 3.922184 1.241351 0.490631 11 1 0 3.922227 -1.241173 0.490963 12 1 0 1.863676 -2.501819 -0.107744 13 1 0 -0.921196 -1.555804 -1.594505 14 1 0 -0.921163 1.555088 -1.595199 15 16 0 -1.671663 0.000033 0.137411 16 8 0 -2.998309 -0.000121 -0.430325 17 8 0 -1.527960 0.000378 1.575652 18 1 0 -0.769934 -2.275562 -0.010663 19 1 0 -0.769965 2.275572 -0.011680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425499 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789806 2.407278 1.404266 0.000000 5 C 2.407277 2.789808 2.432110 1.394626 0.000000 6 C 1.389530 2.441574 2.827421 2.432109 1.404265 7 C 1.494841 2.445474 3.742079 4.268387 3.815035 8 C 2.445474 1.494842 2.563897 3.815044 4.268402 9 H 3.433861 2.158425 1.088114 2.167030 3.416745 10 H 3.879062 3.392389 2.158665 1.089528 2.156215 11 H 3.392389 3.879066 3.417452 2.156215 1.089528 12 H 2.158425 3.433863 3.915512 3.416745 2.167030 13 H 2.175481 3.027777 4.327846 4.887138 4.421014 14 H 3.027727 2.175476 3.151867 4.421016 4.887094 15 S 2.528597 2.528580 3.809310 4.741926 4.741949 16 O 3.759651 3.759657 5.066693 6.091346 6.091351 17 O 3.059819 3.059767 4.037921 4.794887 4.794951 18 H 2.176603 3.350398 4.529959 4.820740 4.110057 19 H 3.350423 2.176609 2.766368 4.110087 4.820799 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742089 2.627707 0.000000 9 H 3.915513 4.600146 2.830801 0.000000 10 H 3.417451 5.354968 4.706642 2.487028 0.000000 11 H 2.158665 4.706633 5.354987 4.313564 2.482524 12 H 1.088114 2.830801 4.600157 5.003587 4.313564 13 H 3.151833 1.105729 3.065487 5.140744 5.969104 14 H 4.327778 3.065466 1.105729 3.295671 5.282720 15 S 3.809354 1.788836 1.788833 4.337902 5.740798 16 O 5.066698 2.677424 2.677449 5.477351 7.091025 17 O 4.038047 2.639383 2.639351 4.538304 5.693976 18 H 2.766370 1.105064 3.630453 5.456012 5.885232 19 H 4.530013 3.630459 1.105063 2.645056 4.830962 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 5.282700 3.295591 0.000000 14 H 5.969051 5.140656 3.110891 0.000000 15 S 5.740836 4.337971 2.446091 2.446096 0.000000 16 O 7.091037 5.477358 2.844268 2.844318 1.443022 17 O 5.694080 4.538503 3.583261 3.583242 1.445402 18 H 4.830939 2.645094 1.746278 4.148193 2.452218 19 H 5.885305 5.456075 4.148210 1.746279 2.452217 16 17 18 19 16 O 0.000000 17 O 2.487141 0.000000 18 H 3.212382 2.875917 0.000000 19 H 3.212407 2.875880 4.551134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570403 0.7256637 0.6484736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7672324793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915497628433E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230044 0.000003749 0.001275016 2 6 0.000230194 -0.000003161 0.001274682 3 6 0.000585077 -0.000045809 -0.000120371 4 6 0.001059171 0.000010903 -0.001802025 5 6 0.001058767 -0.000011315 -0.001800899 6 6 0.000584579 0.000045911 -0.000118640 7 6 0.000258829 -0.000169421 0.001713751 8 6 0.000258919 0.000170309 0.001714374 9 1 0.000048433 -0.000003868 -0.000009745 10 1 0.000108191 -0.000004809 -0.000271005 11 1 0.000108146 0.000004721 -0.000270810 12 1 0.000048361 0.000003877 -0.000009483 13 1 0.000051922 -0.000109069 0.000168361 14 1 0.000051886 0.000109220 0.000168409 15 16 -0.001429507 -0.000000208 0.000197902 16 8 0.000592760 0.000000309 -0.002908511 17 8 -0.003904246 -0.000001404 0.000358436 18 1 0.000029217 0.000036381 0.000220214 19 1 0.000029256 -0.000036316 0.000220344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904246 RMS 0.000893467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003714516 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52221 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694293 -0.712753 -0.397174 2 6 0 0.694287 0.712589 -0.397435 3 6 0 1.860067 1.413542 -0.113585 4 6 0 3.024073 0.697347 0.209049 5 6 0 3.024092 -0.697275 0.209251 6 6 0 1.860095 -1.413594 -0.113137 7 6 0 -0.666727 -1.314923 -0.535701 8 6 0 -0.666731 1.314695 -0.536272 9 1 0 1.866904 2.501635 -0.109244 10 1 0 3.930548 1.241395 0.472447 11 1 0 3.930587 -1.241222 0.472791 12 1 0 1.866953 -2.501686 -0.108453 13 1 0 -0.917810 -1.563495 -1.583603 14 1 0 -0.917779 1.562789 -1.584295 15 16 0 -1.674655 0.000032 0.137820 16 8 0 -2.995812 -0.000120 -0.442951 17 8 0 -1.544825 0.000372 1.577339 18 1 0 -0.767919 -2.273604 0.004806 19 1 0 -0.767947 2.273620 0.003798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441430 1.389585 0.000000 4 C 2.789940 2.407480 1.404257 0.000000 5 C 2.407479 2.789942 2.432021 1.394622 0.000000 6 C 1.389586 2.441432 2.827136 2.432021 1.404257 7 C 1.494715 2.445870 3.742644 4.269179 3.815572 8 C 2.445870 1.494716 2.563813 3.815580 4.269192 9 H 3.433688 2.158419 1.088124 2.166981 3.416658 10 H 3.879211 3.392597 2.158694 1.089524 2.156241 11 H 3.392597 3.879214 3.417405 2.156241 1.089524 12 H 2.158419 3.433689 3.915237 3.416658 2.166981 13 H 2.174915 3.030909 4.329007 4.885023 4.416250 14 H 3.030863 2.174911 3.146695 4.416251 4.884982 15 S 2.531046 2.531031 3.815163 4.750723 4.750744 16 O 3.758566 3.758571 5.068183 6.095128 6.095133 17 O 3.069348 3.069300 4.055806 4.820044 4.820102 18 H 2.176214 3.349208 4.529390 4.821563 4.111686 19 H 3.349231 2.176220 2.767665 4.111713 4.821617 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742653 2.629618 0.000000 9 H 3.915238 4.600790 2.830280 0.000000 10 H 3.417405 5.355937 4.707213 2.487005 0.000000 11 H 2.158694 4.707205 5.355954 4.313529 2.482617 12 H 1.088124 2.830280 4.600799 5.003322 4.313528 13 H 3.146665 1.105861 3.073096 5.143311 5.966685 14 H 4.328943 3.073077 1.105861 3.288110 5.276340 15 S 3.815203 1.788479 1.788477 4.343006 5.750761 16 O 5.068187 2.676182 2.676204 5.478699 7.096039 17 O 4.055920 2.639317 2.639289 4.554204 5.721943 18 H 2.767668 1.105196 3.630275 5.455109 5.886383 19 H 4.529440 3.630281 1.105195 2.647114 4.833320 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276322 3.288036 0.000000 14 H 5.966635 5.143229 3.126284 0.000000 15 S 5.750795 4.343067 2.445553 2.445557 0.000000 16 O 7.096049 5.478705 2.839599 2.839643 1.443174 17 O 5.722037 4.554385 3.581952 3.581936 1.445362 18 H 4.833299 2.647150 1.746358 4.155191 2.451384 19 H 5.886449 5.455167 4.155208 1.746359 2.451383 16 17 18 19 16 O 0.000000 17 O 2.487355 0.000000 18 H 3.214456 2.871831 0.000000 19 H 3.214476 2.871798 4.547224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604229 0.7237153 0.6465554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6605398253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000368 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920006819913E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226599 0.000003843 0.001226174 2 6 0.000226736 -0.000003266 0.001225873 3 6 0.000561940 -0.000044934 -0.000128469 4 6 0.001002332 0.000011102 -0.001745381 5 6 0.001001962 -0.000011540 -0.001744335 6 6 0.000561484 0.000045016 -0.000126876 7 6 0.000252537 -0.000164792 0.001679485 8 6 0.000252616 0.000165667 0.001680075 9 1 0.000046583 -0.000003792 -0.000010931 10 1 0.000101418 -0.000004694 -0.000261581 11 1 0.000101377 0.000004605 -0.000261400 12 1 0.000046517 0.000003799 -0.000010689 13 1 0.000049356 -0.000106996 0.000166568 14 1 0.000049323 0.000107144 0.000166614 15 16 -0.001360851 -0.000000179 0.000207553 16 8 0.000628518 0.000000213 -0.002820833 17 8 -0.003806721 -0.000001260 0.000326052 18 1 0.000029118 0.000037050 0.000215988 19 1 0.000029154 -0.000036987 0.000216112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806721 RMS 0.000867420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003818896 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76650 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695521 -0.712671 -0.389963 2 6 0 0.695515 0.712509 -0.390226 3 6 0 1.863330 1.413399 -0.114394 4 6 0 3.030000 0.697346 0.198738 5 6 0 3.030017 -0.697277 0.198946 6 6 0 1.863355 -1.413451 -0.113936 7 6 0 -0.665182 -1.315878 -0.525700 8 6 0 -0.665185 1.315655 -0.526267 9 1 0 1.870152 2.501503 -0.110065 10 1 0 3.938667 1.241438 0.454359 11 1 0 3.938702 -1.241270 0.454715 12 1 0 1.870197 -2.501554 -0.109258 13 1 0 -0.914503 -1.571282 -1.572520 14 1 0 -0.914474 1.570586 -1.573209 15 16 0 -1.677583 0.000032 0.138258 16 8 0 -2.993090 -0.000119 -0.455565 17 8 0 -1.561750 0.000366 1.578934 18 1 0 -0.765856 -2.271561 0.020453 19 1 0 -0.765882 2.271582 0.019454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425180 0.000000 3 C 2.441289 1.389648 0.000000 4 C 2.790073 2.407680 1.404244 0.000000 5 C 2.407680 2.790075 2.431932 1.394623 0.000000 6 C 1.389648 2.441290 2.826850 2.431932 1.404244 7 C 1.494589 2.446263 3.743193 4.269924 3.816055 8 C 2.446263 1.494590 2.563705 3.816062 4.269935 9 H 3.433513 2.158416 1.088134 2.166930 3.416572 10 H 3.879358 3.392805 2.158721 1.089521 2.156269 11 H 3.392804 3.879361 3.417356 2.156269 1.089521 12 H 2.158416 3.433514 3.914962 3.416572 2.166930 13 H 2.174357 3.034086 4.330220 4.882942 4.411486 14 H 3.034043 2.174353 3.141504 4.411487 4.882904 15 S 2.533492 2.533479 3.820929 4.759331 4.759350 16 O 3.757377 3.757382 5.069442 6.098539 6.098543 17 O 3.079001 3.078958 4.073719 4.845088 4.845141 18 H 2.175823 3.347976 4.528768 4.822315 4.113257 19 H 3.347998 2.175828 2.768962 4.113281 4.822364 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743201 2.631532 0.000000 9 H 3.914962 4.601420 2.829735 0.000000 10 H 3.417355 5.356847 4.707717 2.486985 0.000000 11 H 2.158721 4.707710 5.356862 4.313493 2.482708 12 H 1.088134 2.829735 4.601428 5.003056 4.313493 13 H 3.141476 1.105994 3.080780 5.145935 5.964302 14 H 4.330161 3.080762 1.105994 3.280479 5.269948 15 S 3.820966 1.788131 1.788129 4.348039 5.760492 16 O 5.069446 2.674938 2.674958 5.479837 7.100612 17 O 4.073823 2.639283 2.639258 4.570159 5.749740 18 H 2.768965 1.105328 3.630035 5.454147 5.887443 19 H 4.528814 3.630041 1.105327 2.649211 4.835610 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269933 3.280411 0.000000 14 H 5.964255 5.145860 3.141868 0.000000 15 S 5.760523 4.348095 2.445011 2.445015 0.000000 16 O 7.100620 5.479841 2.834901 2.834941 1.443325 17 O 5.749826 4.570323 3.580596 3.580581 1.445325 18 H 4.835592 2.649245 1.746439 4.162204 2.450563 19 H 5.887503 5.454201 4.162219 1.746439 2.450562 16 17 18 19 16 O 0.000000 17 O 2.487553 0.000000 18 H 3.216615 2.867746 0.000000 19 H 3.216632 2.867717 4.543144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636774 0.7218058 0.6446802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5555930276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924384629435E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222443 0.000003747 0.001179945 2 6 0.000222569 -0.000003183 0.001179672 3 6 0.000538622 -0.000044063 -0.000134560 4 6 0.000947857 0.000011196 -0.001690569 5 6 0.000947523 -0.000011652 -0.001689606 6 6 0.000538206 0.000044129 -0.000133096 7 6 0.000245907 -0.000160583 0.001645137 8 6 0.000245976 0.000161439 0.001645690 9 1 0.000044690 -0.000003717 -0.000011820 10 1 0.000094959 -0.000004597 -0.000252576 11 1 0.000094923 0.000004507 -0.000252410 12 1 0.000044630 0.000003723 -0.000011598 13 1 0.000046973 -0.000104989 0.000164768 14 1 0.000046942 0.000105131 0.000164811 15 16 -0.001294882 -0.000000154 0.000213617 16 8 0.000660934 0.000000133 -0.002733730 17 8 -0.003706158 -0.000001130 0.000292681 18 1 0.000028927 0.000037731 0.000211764 19 1 0.000028960 -0.000037670 0.000211883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706158 RMS 0.000841656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003937029 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01079 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696760 -0.712587 -0.382811 2 6 0 0.696755 0.712429 -0.383076 3 6 0 1.866551 1.413257 -0.115258 4 6 0 3.035776 0.697347 0.188447 5 6 0 3.035791 -0.697281 0.188661 6 6 0 1.866573 -1.413309 -0.114792 7 6 0 -0.663632 -1.316835 -0.515608 8 6 0 -0.663635 1.316617 -0.516171 9 1 0 1.873361 2.501370 -0.110968 10 1 0 3.946549 1.241480 0.436356 11 1 0 3.946580 -1.241317 0.436723 12 1 0 1.873401 -2.501421 -0.110145 13 1 0 -0.911268 -1.579169 -1.561254 14 1 0 -0.911242 1.578484 -1.561941 15 16 0 -1.680448 0.000031 0.138720 16 8 0 -2.990145 -0.000119 -0.468163 17 8 0 -1.578720 0.000362 1.580427 18 1 0 -0.763751 -2.269430 0.036280 19 1 0 -0.763775 2.269456 0.035290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441148 1.389715 0.000000 4 C 2.790205 2.407880 1.404226 0.000000 5 C 2.407879 2.790207 2.431843 1.394628 0.000000 6 C 1.389715 2.441149 2.826565 2.431842 1.404226 7 C 1.494462 2.446656 3.743728 4.270625 3.816487 8 C 2.446656 1.494462 2.563573 3.816493 4.270635 9 H 3.433338 2.158416 1.088144 2.166877 3.416488 10 H 3.879503 3.393012 2.158745 1.089517 2.156299 11 H 3.393011 3.879505 3.417304 2.156299 1.089517 12 H 2.158416 3.433339 3.914687 3.416488 2.166877 13 H 2.173809 3.037312 4.331489 4.880895 4.406723 14 H 3.037272 2.173805 3.136291 4.406723 4.880859 15 S 2.535929 2.535916 3.826605 4.767755 4.767772 16 O 3.756083 3.756088 5.070470 6.101583 6.101587 17 O 3.088755 3.088716 4.091638 4.870006 4.870054 18 H 2.175429 3.346702 4.528093 4.822999 4.114777 19 H 3.346723 2.175434 2.770262 4.114799 4.823044 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743735 2.633453 0.000000 9 H 3.914687 4.602039 2.829165 0.000000 10 H 3.417304 5.357703 4.708158 2.486965 0.000000 11 H 2.158745 4.708152 5.357716 4.313457 2.482797 12 H 1.088144 2.829166 4.602045 5.002791 4.313457 13 H 3.136266 1.106127 3.088543 5.148620 5.961954 14 H 4.331434 3.088527 1.106127 3.272775 5.263544 15 S 3.826638 1.787791 1.787789 4.352999 5.769998 16 O 5.070472 2.673697 2.673715 5.480760 7.104748 17 O 4.091732 2.639272 2.639249 4.586145 5.777358 18 H 2.770265 1.105460 3.629733 5.453125 5.888419 19 H 4.528136 3.629739 1.105459 2.651351 4.837845 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 5.263530 3.272713 0.000000 14 H 5.961910 5.148550 3.157653 0.000000 15 S 5.770026 4.353049 2.444468 2.444471 0.000000 16 O 7.104756 5.480763 2.830190 2.830225 1.443473 17 O 5.777436 4.586293 3.579185 3.579172 1.445291 18 H 4.837829 2.651382 1.746521 4.169233 2.449751 19 H 5.888474 5.453175 4.169248 1.746521 2.449750 16 17 18 19 16 O 0.000000 17 O 2.487738 0.000000 18 H 3.218861 2.863654 0.000000 19 H 3.218876 2.863630 4.538887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668115 0.7199359 0.6428478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4524962433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928633032174E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217724 0.000003609 0.001135912 2 6 0.000217838 -0.000003060 0.001135664 3 6 0.000515471 -0.000043199 -0.000138988 4 6 0.000895589 0.000011313 -0.001637356 5 6 0.000895287 -0.000011783 -0.001636473 6 6 0.000515096 0.000043250 -0.000137651 7 6 0.000239055 -0.000156570 0.001610545 8 6 0.000239116 0.000157406 0.001611061 9 1 0.000042783 -0.000003645 -0.000012473 10 1 0.000088797 -0.000004513 -0.000243933 11 1 0.000088766 0.000004423 -0.000243781 12 1 0.000042729 0.000003649 -0.000012271 13 1 0.000044745 -0.000102981 0.000162927 14 1 0.000044717 0.000103119 0.000162966 15 16 -0.001231481 -0.000000132 0.000216979 16 8 0.000690175 0.000000065 -0.002647196 17 8 -0.003603752 -0.000001012 0.000258977 18 1 0.000028657 0.000038408 0.000207489 19 1 0.000028687 -0.000038348 0.000207601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603752 RMS 0.000816210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004068608 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25508 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698007 -0.712501 -0.375712 2 6 0 0.698002 0.712346 -0.375978 3 6 0 1.869725 1.413114 -0.116172 4 6 0 3.041404 0.697350 0.178173 5 6 0 3.041417 -0.697286 0.178392 6 6 0 1.869745 -1.413166 -0.115698 7 6 0 -0.662077 -1.317796 -0.505426 8 6 0 -0.662080 1.317584 -0.505986 9 1 0 1.876525 2.501238 -0.111941 10 1 0 3.954200 1.241521 0.418425 11 1 0 3.954227 -1.241364 0.418803 12 1 0 1.876561 -2.501288 -0.111103 13 1 0 -0.908102 -1.587159 -1.549805 14 1 0 -0.908078 1.586484 -1.550490 15 16 0 -1.683251 0.000031 0.139202 16 8 0 -2.986979 -0.000119 -0.480742 17 8 0 -1.595723 0.000357 1.581810 18 1 0 -0.761606 -2.267208 0.052288 19 1 0 -0.761628 2.267240 0.051307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441009 1.389788 0.000000 4 C 2.790337 2.408078 1.404204 0.000000 5 C 2.408077 2.790338 2.431753 1.394636 0.000000 6 C 1.389788 2.441010 2.826280 2.431753 1.404204 7 C 1.494335 2.447050 3.744251 4.271287 3.816872 8 C 2.447050 1.494335 2.563419 3.816878 4.271296 9 H 3.433162 2.158417 1.088153 2.166823 3.416406 10 H 3.879646 3.393218 2.158767 1.089514 2.156331 11 H 3.393217 3.879647 3.417251 2.156331 1.089514 12 H 2.158418 3.433163 3.914412 3.416405 2.166823 13 H 2.173271 3.040587 4.332813 4.878882 4.401959 14 H 3.040550 2.173267 3.131057 4.401959 4.878848 15 S 2.538351 2.538340 3.832187 4.775996 4.776011 16 O 3.754683 3.754686 5.071264 6.104263 6.104266 17 O 3.098589 3.098554 4.109544 4.894787 4.894829 18 H 2.175032 3.345386 4.527367 4.823622 4.116253 19 H 3.345405 2.175037 2.771570 4.116273 4.823663 6 7 8 9 10 6 C 0.000000 7 C 2.563417 0.000000 8 C 3.744257 2.635380 0.000000 9 H 3.914412 4.602647 2.828573 0.000000 10 H 3.417251 5.358509 4.708541 2.486947 0.000000 11 H 2.158767 4.708536 5.358520 4.313422 2.482885 12 H 1.088153 2.828573 4.602653 5.002526 4.313422 13 H 3.131034 1.106260 3.096388 5.151368 5.959643 14 H 4.332763 3.096373 1.106260 3.264998 5.257126 15 S 3.832216 1.787459 1.787457 4.357879 5.779283 16 O 5.071265 2.672462 2.672477 5.481466 7.108455 17 O 4.109629 2.639275 2.639255 4.602141 5.804790 18 H 2.771573 1.105592 3.629367 5.452044 5.889317 19 H 4.527406 3.629373 1.105591 2.653537 4.840032 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 5.257113 3.264941 0.000000 14 H 5.959602 5.151304 3.173644 0.000000 15 S 5.779308 4.357925 2.443925 2.443928 0.000000 16 O 7.108461 5.481469 2.825478 2.825509 1.443620 17 O 5.804860 4.602275 3.577714 3.577703 1.445261 18 H 4.840018 2.653566 1.746605 4.176278 2.448950 19 H 5.889367 5.452089 4.176291 1.746605 2.448949 16 17 18 19 16 O 0.000000 17 O 2.487914 0.000000 18 H 3.221195 2.859552 0.000000 19 H 3.221208 2.859530 4.534448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698314 0.7181063 0.6410576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3513212815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932753978078E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212617 0.000003411 0.001093762 2 6 0.000212721 -0.000002879 0.001093537 3 6 0.000492597 -0.000042343 -0.000142077 4 6 0.000845453 0.000011431 -0.001585540 5 6 0.000845182 -0.000011910 -0.001584728 6 6 0.000492260 0.000042379 -0.000140862 7 6 0.000232065 -0.000152626 0.001575649 8 6 0.000232116 0.000153439 0.001576126 9 1 0.000040881 -0.000003575 -0.000012937 10 1 0.000082915 -0.000004440 -0.000235600 11 1 0.000082887 0.000004351 -0.000235462 12 1 0.000040832 0.000003577 -0.000012752 13 1 0.000042655 -0.000100936 0.000161027 14 1 0.000042631 0.000101068 0.000161063 15 16 -0.001170530 -0.000000111 0.000218298 16 8 0.000716403 0.000000010 -0.002561290 17 8 -0.003500351 -0.000000907 0.000225409 18 1 0.000028319 0.000039070 0.000203136 19 1 0.000028348 -0.000039011 0.000203241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500351 RMS 0.000791106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004212697 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49936 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699259 -0.712414 -0.368661 2 6 0 0.699255 0.712263 -0.368928 3 6 0 1.872851 1.412972 -0.117131 4 6 0 3.046885 0.697354 0.167912 5 6 0 3.046898 -0.697294 0.168137 6 6 0 1.872869 -1.413024 -0.116649 7 6 0 -0.660520 -1.318761 -0.495155 8 6 0 -0.660522 1.318554 -0.495712 9 1 0 1.879641 2.501106 -0.112974 10 1 0 3.961624 1.241561 0.400560 11 1 0 3.961648 -1.241410 0.400948 12 1 0 1.879672 -2.501156 -0.112122 13 1 0 -0.905000 -1.595252 -1.538173 14 1 0 -0.904978 1.594587 -1.538857 15 16 0 -1.685993 0.000031 0.139699 16 8 0 -2.983594 -0.000119 -0.493298 17 8 0 -1.612750 0.000353 1.583076 18 1 0 -0.759425 -2.264892 0.068474 19 1 0 -0.759446 2.264930 0.067501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424677 0.000000 3 C 2.440872 1.389864 0.000000 4 C 2.790467 2.408275 1.404178 0.000000 5 C 2.408274 2.790468 2.431663 1.394648 0.000000 6 C 1.389864 2.440872 2.825996 2.431663 1.404178 7 C 1.494208 2.447443 3.744761 4.271912 3.817214 8 C 2.447443 1.494208 2.563244 3.817218 4.271919 9 H 3.432986 2.158421 1.088163 2.166767 3.416325 10 H 3.879787 3.393423 2.158786 1.089510 2.156364 11 H 3.393422 3.879788 3.417196 2.156363 1.089510 12 H 2.158422 3.432986 3.914138 3.416324 2.166767 13 H 2.172742 3.043911 4.334193 4.876902 4.397194 14 H 3.043878 2.172739 3.125800 4.397194 4.876871 15 S 2.540755 2.540745 3.837673 4.784056 4.784069 16 O 3.753173 3.753177 5.071823 6.106583 6.106585 17 O 3.108489 3.108457 4.127422 4.919421 4.919459 18 H 2.174635 3.344028 4.526590 4.824188 4.117692 19 H 3.344045 2.174639 2.772888 4.117710 4.824225 6 7 8 9 10 6 C 0.000000 7 C 2.563242 0.000000 8 C 3.744766 2.637315 0.000000 9 H 3.914138 4.603245 2.827958 0.000000 10 H 3.417195 5.359269 4.708871 2.486931 0.000000 11 H 2.158786 4.708866 5.359279 4.313386 2.482972 12 H 1.088163 2.827958 4.603250 5.002262 4.313386 13 H 3.125779 1.106393 3.104313 5.154180 5.957367 14 H 4.334147 3.104299 1.106393 3.257150 5.250693 15 S 3.837699 1.787133 1.787132 4.362679 5.788352 16 O 5.071824 2.671235 2.671248 5.481955 7.111737 17 O 4.127498 2.639289 2.639271 4.618132 5.832031 18 H 2.772891 1.105723 3.628935 5.450902 5.890144 19 H 4.526625 3.628940 1.105723 2.655772 4.842180 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250682 3.257097 0.000000 14 H 5.957330 5.154121 3.189839 0.000000 15 S 5.788374 4.362719 2.443386 2.443388 0.000000 16 O 7.111742 5.481956 2.820775 2.820803 1.443764 17 O 5.832094 4.618253 3.576180 3.576170 1.445234 18 H 4.842168 2.655800 1.746690 4.183333 2.448157 19 H 5.890190 5.450943 4.183346 1.746691 2.448156 16 17 18 19 16 O 0.000000 17 O 2.488080 0.000000 18 H 3.223618 2.855436 0.000000 19 H 3.223628 2.855417 4.529822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727425 0.7163170 0.6393093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2521171103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936749404327E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207214 0.000003197 0.001053238 2 6 0.000207309 -0.000002684 0.001053034 3 6 0.000470134 -0.000041492 -0.000144070 4 6 0.000797341 0.000011557 -0.001534964 5 6 0.000797099 -0.000012040 -0.001534231 6 6 0.000469836 0.000041518 -0.000142967 7 6 0.000224994 -0.000148680 0.001540440 8 6 0.000225042 0.000149467 0.001540878 9 1 0.000038997 -0.000003505 -0.000013247 10 1 0.000077296 -0.000004377 -0.000227536 11 1 0.000077273 0.000004288 -0.000227411 12 1 0.000038953 0.000003506 -0.000013081 13 1 0.000040687 -0.000098831 0.000159059 14 1 0.000040663 0.000098958 0.000159092 15 16 -0.001111915 -0.000000094 0.000218063 16 8 0.000739772 -0.000000036 -0.002476099 17 8 -0.003396569 -0.000000811 0.000192317 18 1 0.000027925 0.000039710 0.000198693 19 1 0.000027951 -0.000039652 0.000198793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396569 RMS 0.000766364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004368895 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74365 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700516 -0.712327 -0.361655 2 6 0 0.700513 0.712179 -0.361923 3 6 0 1.875926 1.412831 -0.118130 4 6 0 3.052222 0.697359 0.157664 5 6 0 3.052233 -0.697302 0.157893 6 6 0 1.875942 -1.412882 -0.117641 7 6 0 -0.658961 -1.319728 -0.484796 8 6 0 -0.658962 1.319526 -0.485351 9 1 0 1.882705 2.500975 -0.114060 10 1 0 3.968826 1.241601 0.382753 11 1 0 3.968847 -1.241456 0.383151 12 1 0 1.882733 -2.501025 -0.113196 13 1 0 -0.901959 -1.603445 -1.526360 14 1 0 -0.901939 1.602790 -1.527043 15 16 0 -1.688674 0.000031 0.140210 16 8 0 -2.979992 -0.000119 -0.505826 17 8 0 -1.629793 0.000349 1.584222 18 1 0 -0.757212 -2.262480 0.084836 19 1 0 -0.757230 2.262524 0.083871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424505 0.000000 3 C 2.440735 1.389945 0.000000 4 C 2.790596 2.408470 1.404149 0.000000 5 C 2.408470 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440736 2.825713 2.431573 1.404148 7 C 1.494081 2.447838 3.745261 4.272502 3.817515 8 C 2.447838 1.494081 2.563049 3.817519 4.272509 9 H 3.432810 2.158427 1.088173 2.166710 3.416245 10 H 3.879926 3.393627 2.158803 1.089507 2.156397 11 H 3.393626 3.879927 3.417139 2.156397 1.089507 12 H 2.158427 3.432810 3.913865 3.416245 2.166710 13 H 2.172224 3.047284 4.335629 4.874955 4.392429 14 H 3.047254 2.172221 3.120522 4.392429 4.874926 15 S 2.543138 2.543129 3.843062 4.791938 4.791950 16 O 3.751555 3.751558 5.072148 6.108543 6.108545 17 O 3.118442 3.118414 4.145260 4.943902 4.943936 18 H 2.174236 3.342626 4.525762 4.824701 4.119100 19 H 3.342642 2.174240 2.774220 4.119116 4.824734 6 7 8 9 10 6 C 0.000000 7 C 2.563048 0.000000 8 C 3.745265 2.639255 0.000000 9 H 3.913865 4.603834 2.827322 0.000000 10 H 3.417139 5.359986 4.709151 2.486915 0.000000 11 H 2.158803 4.709147 5.359995 4.313350 2.483056 12 H 1.088173 2.827323 4.603838 5.001999 4.313350 13 H 3.120503 1.106525 3.112316 5.157054 5.955127 14 H 4.335587 3.112303 1.106525 3.249230 5.244247 15 S 3.843085 1.786815 1.786813 4.367394 5.797209 16 O 5.072148 2.670018 2.670030 5.482224 7.114598 17 O 4.145328 2.639310 2.639294 4.634106 5.859076 18 H 2.774223 1.105855 3.628434 5.449699 5.890906 19 H 4.525794 3.628439 1.105855 2.658062 4.844298 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244237 3.249183 0.000000 14 H 5.955093 5.157001 3.206235 0.000000 15 S 5.797228 4.367430 2.442849 2.442851 0.000000 16 O 7.114602 5.482224 2.816091 2.816115 1.443906 17 O 5.859132 4.634214 3.574579 3.574571 1.445211 18 H 4.844287 2.658088 1.746777 4.190395 2.447374 19 H 5.890946 5.449737 4.190407 1.746778 2.447374 16 17 18 19 16 O 0.000000 17 O 2.488239 0.000000 18 H 3.226129 2.851307 0.000000 19 H 3.226138 2.851290 4.525004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755491 0.7145681 0.6376024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1549177429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940621243426E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201668 0.000002842 0.001014163 2 6 0.000201751 -0.000002347 0.001013983 3 6 0.000448005 -0.000040649 -0.000145205 4 6 0.000751241 0.000011567 -0.001485493 5 6 0.000751026 -0.000012051 -0.001484826 6 6 0.000447741 0.000040663 -0.000144209 7 6 0.000217884 -0.000144680 0.001504936 8 6 0.000217924 0.000145442 0.001505338 9 1 0.000037141 -0.000003436 -0.000013439 10 1 0.000071929 -0.000004319 -0.000219713 11 1 0.000071909 0.000004232 -0.000219598 12 1 0.000037103 0.000003437 -0.000013288 13 1 0.000038823 -0.000096664 0.000157026 14 1 0.000038802 0.000096784 0.000157055 15 16 -0.001055534 -0.000000077 0.000216629 16 8 0.000760438 -0.000000073 -0.002391715 17 8 -0.003292844 -0.000000726 0.000159942 18 1 0.000027484 0.000040323 0.000194160 19 1 0.000027508 -0.000040267 0.000194253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292844 RMS 0.000741995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004537437 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98794 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701775 -0.712239 -0.354689 2 6 0 0.701772 0.712094 -0.354959 3 6 0 1.878949 1.412690 -0.119165 4 6 0 3.057415 0.697366 0.147425 5 6 0 3.057425 -0.697312 0.147659 6 6 0 1.878963 -1.412742 -0.118670 7 6 0 -0.657400 -1.320698 -0.474352 8 6 0 -0.657402 1.320501 -0.474904 9 1 0 1.885716 2.500844 -0.115193 10 1 0 3.975809 1.241639 0.365000 11 1 0 3.975828 -1.241500 0.365407 12 1 0 1.885741 -2.500894 -0.114317 13 1 0 -0.898976 -1.611737 -1.514365 14 1 0 -0.898958 1.611091 -1.515046 15 16 0 -1.691295 0.000030 0.140733 16 8 0 -2.976174 -0.000120 -0.518323 17 8 0 -1.646847 0.000345 1.585241 18 1 0 -0.754968 -2.259969 0.101370 19 1 0 -0.754985 2.260019 0.100412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424332 0.000000 3 C 2.440601 1.390029 0.000000 4 C 2.790725 2.408664 1.404116 0.000000 5 C 2.408664 2.790725 2.431483 1.394678 0.000000 6 C 1.390029 2.440601 2.825432 2.431483 1.404116 7 C 1.493954 2.448233 3.745749 4.273060 3.817778 8 C 2.448233 1.493955 2.562835 3.817782 4.273066 9 H 3.432634 2.158434 1.088182 2.166652 3.416167 10 H 3.880063 3.393829 2.158818 1.089504 2.156432 11 H 3.393829 3.880064 3.417080 2.156432 1.089504 12 H 2.158435 3.432634 3.913593 3.416167 2.166652 13 H 2.171716 3.050706 4.337120 4.873042 4.387665 14 H 3.050678 2.171713 3.115223 4.387664 4.873015 15 S 2.545498 2.545490 3.848351 4.799643 4.799654 16 O 3.749827 3.749830 5.072236 6.110148 6.110149 17 O 3.128439 3.128414 4.163047 4.968223 4.968253 18 H 2.173836 3.341180 4.524885 4.825166 4.120483 19 H 3.341195 2.173839 2.775570 4.120496 4.825195 6 7 8 9 10 6 C 0.000000 7 C 2.562834 0.000000 8 C 3.745753 2.641199 0.000000 9 H 3.913593 4.604413 2.826668 0.000000 10 H 3.417080 5.360664 4.709385 2.486900 0.000000 11 H 2.158818 4.709381 5.360671 4.313315 2.483139 12 H 1.088182 2.826668 4.604417 5.001738 4.313315 13 H 3.115206 1.106656 3.120394 5.159992 5.952923 14 H 4.337082 3.120382 1.106656 3.241243 5.237788 15 S 3.848371 1.786503 1.786502 4.372022 5.805856 16 O 5.072236 2.668815 2.668825 5.482272 7.117042 17 O 4.163108 2.639334 2.639320 4.650051 5.885921 18 H 2.775573 1.105986 3.627862 5.448436 5.891606 19 H 4.524914 3.627866 1.105986 2.660411 4.846392 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237779 3.241200 0.000000 14 H 5.952892 5.159943 3.222828 0.000000 15 S 5.805873 4.372054 2.442317 2.442319 0.000000 16 O 7.117045 5.482272 2.811434 2.811456 1.444045 17 O 5.885971 4.650147 3.572908 3.572901 1.445192 18 H 4.846383 2.660434 1.746866 4.197457 2.446601 19 H 5.891642 5.448471 4.197467 1.746866 2.446600 16 17 18 19 16 O 0.000000 17 O 2.488391 0.000000 18 H 3.228730 2.847164 0.000000 19 H 3.228737 2.847150 4.519989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782552 0.7128597 0.6359366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0597469713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944371427417E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195958 0.000002487 0.000976367 2 6 0.000196033 -0.000002013 0.000976204 3 6 0.000426410 -0.000039813 -0.000145607 4 6 0.000706998 0.000011600 -0.001437054 5 6 0.000706808 -0.000012084 -0.001436448 6 6 0.000426178 0.000039819 -0.000144710 7 6 0.000210766 -0.000140618 0.001469186 8 6 0.000210801 0.000141352 0.001469550 9 1 0.000035322 -0.000003369 -0.000013532 10 1 0.000066800 -0.000004267 -0.000212101 11 1 0.000066782 0.000004182 -0.000211997 12 1 0.000035288 0.000003369 -0.000013396 13 1 0.000037054 -0.000094426 0.000154927 14 1 0.000037034 0.000094541 0.000154953 15 16 -0.001001304 -0.000000062 0.000214261 16 8 0.000778548 -0.000000105 -0.002308230 17 8 -0.003189507 -0.000000649 0.000128462 18 1 0.000027004 0.000040907 0.000189540 19 1 0.000027026 -0.000040852 0.000189625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189507 RMS 0.000718012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004718840 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23223 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703036 -0.712150 -0.347763 2 6 0 0.703033 0.712008 -0.348033 3 6 0 1.881918 1.412551 -0.120235 4 6 0 3.062466 0.697374 0.137197 5 6 0 3.062474 -0.697323 0.137435 6 6 0 1.881930 -1.412602 -0.119733 7 6 0 -0.655839 -1.321669 -0.463824 8 6 0 -0.655841 1.321477 -0.464373 9 1 0 1.888672 2.500714 -0.116368 10 1 0 3.982578 1.241677 0.347297 11 1 0 3.982594 -1.241544 0.347712 12 1 0 1.888693 -2.500764 -0.115481 13 1 0 -0.896049 -1.620124 -1.502188 14 1 0 -0.896033 1.619488 -1.502869 15 16 0 -1.693857 0.000030 0.141265 16 8 0 -2.972141 -0.000120 -0.530785 17 8 0 -1.663905 0.000342 1.586131 18 1 0 -0.752696 -2.257358 0.118071 19 1 0 -0.752711 2.257414 0.117121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790852 2.408856 1.404081 0.000000 5 C 2.408856 2.790852 2.431393 1.394697 0.000000 6 C 1.390116 2.440469 2.825152 2.431393 1.404081 7 C 1.493829 2.448629 3.746228 4.273588 3.818007 8 C 2.448629 1.493829 2.562605 3.818010 4.273593 9 H 3.432459 2.158443 1.088191 2.166593 3.416090 10 H 3.880199 3.394031 2.158832 1.089501 2.156468 11 H 3.394031 3.880199 3.417021 2.156468 1.089501 12 H 2.158443 3.432459 3.913323 3.416090 2.166593 13 H 2.171218 3.054174 4.338664 4.871162 4.382902 14 H 3.054149 2.171215 3.109905 4.382901 4.871138 15 S 2.547831 2.547824 3.853539 4.807173 4.807182 16 O 3.747987 3.747990 5.072088 6.111397 6.111398 17 O 3.138471 3.138448 4.180775 4.992379 4.992406 18 H 2.173436 3.339691 4.523959 4.825585 4.121845 19 H 3.339704 2.173439 2.776941 4.121857 4.825611 6 7 8 9 10 6 C 0.000000 7 C 2.562604 0.000000 8 C 3.746231 2.643146 0.000000 9 H 3.913323 4.604984 2.825995 0.000000 10 H 3.417021 5.361303 4.709575 2.486886 0.000000 11 H 2.158831 4.709572 5.361309 4.313279 2.483221 12 H 1.088191 2.825996 4.604987 5.001478 4.313279 13 H 3.109890 1.106787 3.128542 5.162990 5.950756 14 H 4.338630 3.128532 1.106787 3.233191 5.231318 15 S 3.853557 1.786198 1.786196 4.376563 5.814296 16 O 5.072088 2.667626 2.667635 5.482099 7.119073 17 O 4.180829 2.639360 2.639348 4.665958 5.912562 18 H 2.776944 1.106118 3.627214 5.447112 5.892249 19 H 4.523986 3.627218 1.106117 2.662821 4.848470 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231310 3.233152 0.000000 14 H 5.950727 5.162946 3.239611 0.000000 15 S 5.814312 4.376591 2.441789 2.441791 0.000000 16 O 7.119075 5.482098 2.806812 2.806831 1.444182 17 O 5.912606 4.666044 3.571166 3.571160 1.445176 18 H 4.848462 2.662842 1.746956 4.204512 2.445838 19 H 5.892282 5.447143 4.204522 1.746957 2.445837 16 17 18 19 16 O 0.000000 17 O 2.488537 0.000000 18 H 3.231419 2.843011 0.000000 19 H 3.231425 2.842998 4.514772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808639 0.7111914 0.6343114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9666232596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948001890874E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190164 0.000002085 0.000939733 2 6 0.000190229 -0.000001631 0.000939591 3 6 0.000405309 -0.000038982 -0.000145425 4 6 0.000664578 0.000011589 -0.001389559 5 6 0.000664410 -0.000012067 -0.001389011 6 6 0.000405104 0.000038980 -0.000144617 7 6 0.000203666 -0.000136496 0.001433223 8 6 0.000203695 0.000137202 0.001433550 9 1 0.000033544 -0.000003302 -0.000013549 10 1 0.000061900 -0.000004219 -0.000204684 11 1 0.000061885 0.000004136 -0.000204590 12 1 0.000033514 0.000003301 -0.000013426 13 1 0.000035372 -0.000092125 0.000152763 14 1 0.000035357 0.000092234 0.000152784 15 16 -0.000949107 -0.000000050 0.000211194 16 8 0.000794178 -0.000000129 -0.002225763 17 8 -0.003086802 -0.000000579 0.000098031 18 1 0.000026492 0.000041459 0.000184838 19 1 0.000026512 -0.000041405 0.000184918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086802 RMS 0.000694421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004911754 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47652 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704296 -0.712061 -0.340873 2 6 0 0.704294 0.711923 -0.341145 3 6 0 1.884832 1.412412 -0.121337 4 6 0 3.067375 0.697382 0.126977 5 6 0 3.067382 -0.697336 0.127219 6 6 0 1.884842 -1.412463 -0.120829 7 6 0 -0.654279 -1.322640 -0.453212 8 6 0 -0.654280 1.322454 -0.453759 9 1 0 1.891570 2.500585 -0.117581 10 1 0 3.989133 1.241713 0.329640 11 1 0 3.989148 -1.241587 0.330063 12 1 0 1.891589 -2.500635 -0.116683 13 1 0 -0.893176 -1.628603 -1.489831 14 1 0 -0.893161 1.627976 -1.490511 15 16 0 -1.696359 0.000030 0.141806 16 8 0 -2.967894 -0.000121 -0.543210 17 8 0 -1.680963 0.000339 1.586888 18 1 0 -0.750397 -2.254643 0.134936 19 1 0 -0.750411 2.254705 0.133993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423984 0.000000 3 C 2.440337 1.390205 0.000000 4 C 2.790978 2.409046 1.404043 0.000000 5 C 2.409046 2.790978 2.431304 1.394718 0.000000 6 C 1.390205 2.440338 2.824875 2.431304 1.404043 7 C 1.493704 2.449025 3.746696 4.274087 3.818202 8 C 2.449025 1.493704 2.562359 3.818204 4.274091 9 H 3.432284 2.158453 1.088201 2.166533 3.416015 10 H 3.880332 3.394231 2.158843 1.089498 2.156504 11 H 3.394231 3.880333 3.416960 2.156504 1.089498 12 H 2.158453 3.432284 3.913055 3.416015 2.166533 13 H 2.170730 3.057687 4.340262 4.869316 4.378142 14 H 3.057665 2.170728 3.104570 4.378141 4.869295 15 S 2.550137 2.550130 3.858626 4.814528 4.814536 16 O 3.746035 3.746038 5.071703 6.112294 6.112294 17 O 3.148529 3.148509 4.198437 5.016365 5.016390 18 H 2.173036 3.338157 4.522985 4.825961 4.123191 19 H 3.338169 2.173039 2.778337 4.123202 4.825985 6 7 8 9 10 6 C 0.000000 7 C 2.562359 0.000000 8 C 3.746699 2.645094 0.000000 9 H 3.913055 4.605545 2.825307 0.000000 10 H 3.416960 5.361907 4.709726 2.486873 0.000000 11 H 2.158843 4.709724 5.361912 4.313243 2.483300 12 H 1.088201 2.825307 4.605548 5.001220 4.313243 13 H 3.104556 1.106916 3.136758 5.166050 5.948625 14 H 4.340230 3.136748 1.106916 3.225076 5.224840 15 S 3.858642 1.785899 1.785898 4.381015 5.822532 16 O 5.071702 2.666453 2.666461 5.481704 7.120691 17 O 4.198485 2.639387 2.639376 4.681820 5.938996 18 H 2.778339 1.106248 3.626489 5.445727 5.892840 19 H 4.523009 3.626493 1.106248 2.665297 4.850537 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224833 3.225041 0.000000 14 H 5.948598 5.166010 3.256579 0.000000 15 S 5.822545 4.381040 2.441267 2.441269 0.000000 16 O 7.120693 5.481703 2.802231 2.802248 1.444316 17 O 5.939035 4.681896 3.569350 3.569344 1.445164 18 H 4.850530 2.665317 1.747049 4.211554 2.445085 19 H 5.892870 5.445755 4.211563 1.747049 2.445084 16 17 18 19 16 O 0.000000 17 O 2.488676 0.000000 18 H 3.234199 2.838848 0.000000 19 H 3.234204 2.838837 4.509348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833782 0.7095634 0.6327264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8755580726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951514571439E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184290 0.000001669 0.000904162 2 6 0.000184352 -0.000001236 0.000904032 3 6 0.000384774 -0.000038160 -0.000144746 4 6 0.000623888 0.000011582 -0.001342971 5 6 0.000623741 -0.000012054 -0.001342480 6 6 0.000384598 0.000038151 -0.000144021 7 6 0.000196593 -0.000132297 0.001397106 8 6 0.000196619 0.000132976 0.001397400 9 1 0.000031810 -0.000003236 -0.000013499 10 1 0.000057219 -0.000004174 -0.000197441 11 1 0.000057207 0.000004093 -0.000197357 12 1 0.000031784 0.000003234 -0.000013390 13 1 0.000033769 -0.000089762 0.000150542 14 1 0.000033754 0.000089865 0.000150560 15 16 -0.000898902 -0.000000039 0.000207552 16 8 0.000807499 -0.000000149 -0.002144362 17 8 -0.002984923 -0.000000516 0.000068715 18 1 0.000025954 0.000041978 0.000180062 19 1 0.000025973 -0.000041925 0.000180136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984923 RMS 0.000671228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005119570 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72081 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705555 -0.711972 -0.334019 2 6 0 0.705553 0.711837 -0.334292 3 6 0 1.887689 1.412274 -0.122469 4 6 0 3.072144 0.697392 0.116766 5 6 0 3.072150 -0.697349 0.117011 6 6 0 1.887698 -1.412325 -0.121956 7 6 0 -0.652719 -1.323611 -0.442519 8 6 0 -0.652720 1.323430 -0.443064 9 1 0 1.894410 2.500457 -0.118828 10 1 0 3.995479 1.241749 0.312028 11 1 0 3.995491 -1.241629 0.312459 12 1 0 1.894426 -2.500507 -0.117921 13 1 0 -0.890356 -1.637171 -1.477293 14 1 0 -0.890343 1.636553 -1.477973 15 16 0 -1.698801 0.000030 0.142355 16 8 0 -2.963434 -0.000122 -0.555594 17 8 0 -1.698015 0.000336 1.587509 18 1 0 -0.748073 -2.251822 0.151960 19 1 0 -0.748085 2.251890 0.151024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423809 0.000000 3 C 2.440208 1.390297 0.000000 4 C 2.791103 2.409235 1.404002 0.000000 5 C 2.409235 2.791103 2.431215 1.394741 0.000000 6 C 1.390297 2.440209 2.824599 2.431215 1.404002 7 C 1.493580 2.449421 3.747155 4.274559 3.818367 8 C 2.449421 1.493580 2.562099 3.818369 4.274562 9 H 3.432111 2.158464 1.088210 2.166473 3.415941 10 H 3.880464 3.394429 2.158853 1.089496 2.156541 11 H 3.394429 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432111 3.912789 3.415941 2.166473 13 H 2.170253 3.061244 4.341911 4.867505 4.373388 14 H 3.061224 2.170251 3.099218 4.373387 4.867485 15 S 2.552413 2.552407 3.863609 4.821710 4.821717 16 O 3.743969 3.743972 5.071080 6.112838 6.112838 17 O 3.158608 3.158591 4.216025 5.040178 5.040199 18 H 2.172636 3.336577 4.521963 4.826299 4.124526 19 H 3.336588 2.172639 2.779759 4.124535 4.826320 6 7 8 9 10 6 C 0.000000 7 C 2.562098 0.000000 8 C 3.747157 2.647041 0.000000 9 H 3.912789 4.606098 2.824605 0.000000 10 H 3.416898 5.362477 4.709839 2.486860 0.000000 11 H 2.158853 4.709837 5.362481 4.313208 2.483378 12 H 1.088210 2.824605 4.606100 5.000964 4.313208 13 H 3.099206 1.107044 3.145036 5.169169 5.946531 14 H 4.341883 3.145028 1.107044 3.216901 5.218355 15 S 3.863623 1.785607 1.785606 4.385376 5.830565 16 O 5.071079 2.665298 2.665305 5.481086 7.121901 17 O 4.216067 2.639412 2.639403 4.697628 5.965219 18 H 2.779762 1.106379 3.625682 5.444281 5.893382 19 H 4.521985 3.625686 1.106378 2.667843 4.852598 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218349 3.216869 0.000000 14 H 5.946507 5.169133 3.273724 0.000000 15 S 5.830576 4.385397 2.440751 2.440753 0.000000 16 O 7.121902 5.481084 2.797697 2.797712 1.444447 17 O 5.965253 4.697695 3.567458 3.567453 1.445155 18 H 4.852592 2.667861 1.747142 4.218576 2.444343 19 H 5.893408 5.444306 4.218584 1.747143 2.444342 16 17 18 19 16 O 0.000000 17 O 2.488810 0.000000 18 H 3.237068 2.834679 0.000000 19 H 3.237072 2.834669 4.503712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858005 0.7079753 0.6311814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7865622525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.954911410848E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178342 0.000001306 0.000869575 2 6 0.000178391 -0.000000891 0.000869455 3 6 0.000364879 -0.000037346 -0.000143639 4 6 0.000584842 0.000011628 -0.001297248 5 6 0.000584716 -0.000012092 -0.001296810 6 6 0.000364727 0.000037331 -0.000142999 7 6 0.000189576 -0.000128057 0.001360874 8 6 0.000189601 0.000128708 0.001361134 9 1 0.000030123 -0.000003170 -0.000013399 10 1 0.000052751 -0.000004132 -0.000190365 11 1 0.000052741 0.000004053 -0.000190292 12 1 0.000030100 0.000003168 -0.000013302 13 1 0.000032238 -0.000087338 0.000148265 14 1 0.000032224 0.000087436 0.000148280 15 16 -0.000850622 -0.000000029 0.000203472 16 8 0.000818579 -0.000000165 -0.002064122 17 8 -0.002884016 -0.000000460 0.000040611 18 1 0.000025395 0.000042461 0.000175221 19 1 0.000025411 -0.000042410 0.000175289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884016 RMS 0.000648436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005341035 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96510 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706812 -0.711884 -0.327200 2 6 0 0.706810 0.711751 -0.327473 3 6 0 1.890488 1.412138 -0.123629 4 6 0 3.076772 0.697402 0.106563 5 6 0 3.076777 -0.697363 0.106811 6 6 0 1.890496 -1.412189 -0.123111 7 6 0 -0.651160 -1.324580 -0.431746 8 6 0 -0.651161 1.324404 -0.432289 9 1 0 1.897190 2.500330 -0.120107 10 1 0 4.001616 1.241784 0.294460 11 1 0 4.001627 -1.241671 0.294897 12 1 0 1.897203 -2.500380 -0.119191 13 1 0 -0.887587 -1.645824 -1.464574 14 1 0 -0.887575 1.645215 -1.465254 15 16 0 -1.701185 0.000030 0.142909 16 8 0 -2.958762 -0.000123 -0.567933 17 8 0 -1.715059 0.000334 1.587992 18 1 0 -0.745726 -2.248892 0.169140 19 1 0 -0.745737 2.248967 0.168210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423635 0.000000 3 C 2.440081 1.390391 0.000000 4 C 2.791226 2.409421 1.403960 0.000000 5 C 2.409421 2.791227 2.431126 1.394765 0.000000 6 C 1.390391 2.440081 2.824326 2.431126 1.403960 7 C 1.493458 2.449817 3.747604 4.275005 3.818502 8 C 2.449817 1.493458 2.561826 3.818504 4.275008 9 H 3.431939 2.158476 1.088219 2.166412 3.415868 10 H 3.880594 3.394626 2.158861 1.089493 2.156578 11 H 3.394626 3.880595 3.416836 2.156578 1.089493 12 H 2.158476 3.431939 3.912526 3.415868 2.166412 13 H 2.169786 3.064843 4.343612 4.865729 4.368639 14 H 3.064825 2.169785 3.093852 4.368639 4.865711 15 S 2.554657 2.554652 3.868489 4.828718 4.828724 16 O 3.741789 3.741791 5.070218 6.113031 6.113031 17 O 3.168702 3.168687 4.233534 5.063811 5.063830 18 H 2.172238 3.334951 4.520894 4.826599 4.125852 19 H 3.334961 2.172240 2.781211 4.125860 4.826618 6 7 8 9 10 6 C 0.000000 7 C 2.561825 0.000000 8 C 3.747606 2.648984 0.000000 9 H 3.912526 4.606641 2.823889 0.000000 10 H 3.416836 5.363015 4.709918 2.486849 0.000000 11 H 2.158861 4.709916 5.363019 4.313172 2.483455 12 H 1.088219 2.823890 4.606643 5.000710 4.313172 13 H 3.093841 1.107171 3.153373 5.172346 5.944476 14 H 4.343587 3.153366 1.107171 3.208669 5.211866 15 S 3.868501 1.785321 1.785321 4.389644 5.838396 16 O 5.070217 2.664162 2.664168 5.480244 7.122704 17 O 4.233571 2.639436 2.639427 4.713378 5.991227 18 H 2.781214 1.106508 3.624791 5.442773 5.893877 19 H 4.520913 3.624794 1.106508 2.670463 4.854659 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.211860 3.208641 0.000000 14 H 5.944454 5.172314 3.291039 0.000000 15 S 5.838406 4.389663 2.440242 2.440243 0.000000 16 O 7.122705 5.480242 2.793217 2.793230 1.444575 17 O 5.991258 4.713437 3.565488 3.565484 1.445149 18 H 4.854654 2.670479 1.747238 4.225570 2.443612 19 H 5.893900 5.442796 4.225577 1.747238 2.443612 16 17 18 19 16 O 0.000000 17 O 2.488938 0.000000 18 H 3.240026 2.830506 0.000000 19 H 3.240029 2.830498 4.497859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881332 0.7064272 0.6296761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6996429721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000304 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958194353910E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172425 0.000000824 0.000835929 2 6 0.000172469 -0.000000431 0.000835828 3 6 0.000345446 -0.000036538 -0.000142215 4 6 0.000547486 0.000011561 -0.001252340 5 6 0.000547376 -0.000012015 -0.001251952 6 6 0.000345316 0.000036517 -0.000141646 7 6 0.000182619 -0.000123762 0.001324572 8 6 0.000182640 0.000124388 0.001324801 9 1 0.000028485 -0.000003106 -0.000013260 10 1 0.000048487 -0.000004092 -0.000183449 11 1 0.000048479 0.000004016 -0.000183384 12 1 0.000028466 0.000003103 -0.000013174 13 1 0.000030773 -0.000084863 0.000145937 14 1 0.000030761 0.000084955 0.000145949 15 16 -0.000804206 -0.000000020 0.000199041 16 8 0.000827527 -0.000000178 -0.001985097 17 8 -0.002784201 -0.000000409 0.000013755 18 1 0.000024818 0.000042909 0.000170322 19 1 0.000024833 -0.000042858 0.000170383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784201 RMS 0.000626050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005577639 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20939 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708066 -0.711795 -0.320414 2 6 0 0.708064 0.711666 -0.320688 3 6 0 1.893229 1.412002 -0.124816 4 6 0 3.081260 0.697413 0.096368 5 6 0 3.081264 -0.697378 0.096620 6 6 0 1.893236 -1.412054 -0.124294 7 6 0 -0.649604 -1.325547 -0.420895 8 6 0 -0.649604 1.325375 -0.421436 9 1 0 1.899909 2.500204 -0.121416 10 1 0 4.007547 1.241818 0.276934 11 1 0 4.007556 -1.241711 0.277377 12 1 0 1.899920 -2.500255 -0.120492 13 1 0 -0.884868 -1.654560 -1.451675 14 1 0 -0.884858 1.653959 -1.452355 15 16 0 -1.703509 0.000030 0.143470 16 8 0 -2.953878 -0.000124 -0.580226 17 8 0 -1.732090 0.000331 1.588334 18 1 0 -0.743357 -2.245852 0.186472 19 1 0 -0.743366 2.245933 0.185548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423461 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409605 1.403915 0.000000 5 C 2.409605 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824056 2.431038 1.403915 7 C 1.493336 2.450212 3.748044 4.275427 3.818612 8 C 2.450212 1.493336 2.561540 3.818613 4.275429 9 H 3.431768 2.158489 1.088228 2.166351 3.415797 10 H 3.880723 3.394820 2.158867 1.089490 2.156616 11 H 3.394820 3.880723 3.416773 2.156616 1.089490 12 H 2.158489 3.431768 3.912265 3.415797 2.166351 13 H 2.169331 3.068483 4.345363 4.863989 4.363900 14 H 3.068467 2.169329 3.088474 4.363899 4.863973 15 S 2.556868 2.556864 3.873263 4.835554 4.835559 16 O 3.739493 3.739495 5.069117 6.112874 6.112873 17 O 3.178806 3.178792 4.250957 5.087261 5.087278 18 H 2.171841 3.333279 4.519777 4.826865 4.127175 19 H 3.333288 2.171843 2.782696 4.127182 4.826881 6 7 8 9 10 6 C 0.000000 7 C 2.561540 0.000000 8 C 3.748046 2.650922 0.000000 9 H 3.912265 4.607176 2.823163 0.000000 10 H 3.416773 5.363523 4.709965 2.486838 0.000000 11 H 2.158867 4.709963 5.363527 4.313137 2.483529 12 H 1.088228 2.823163 4.607178 5.000459 4.313137 13 H 3.088464 1.107297 3.161764 5.175581 5.942460 14 H 4.345341 3.161758 1.107297 3.200383 5.205375 15 S 3.873274 1.785043 1.785042 4.393820 5.846026 16 O 5.069115 2.663045 2.663051 5.479178 7.123102 17 O 4.250990 2.639457 2.639449 4.729062 6.017018 18 H 2.782699 1.106638 3.623811 5.441204 5.894329 19 H 4.519794 3.623814 1.106637 2.673159 4.856725 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205371 3.200358 0.000000 14 H 5.942440 5.175552 3.308519 0.000000 15 S 5.846035 4.393837 2.439739 2.439740 0.000000 16 O 7.123102 5.479175 2.788795 2.788807 1.444700 17 O 6.017044 4.729114 3.563440 3.563437 1.445147 18 H 4.856721 2.673174 1.747335 4.232530 2.442893 19 H 5.894349 5.441224 4.232536 1.747335 2.442893 16 17 18 19 16 O 0.000000 17 O 2.489060 0.000000 18 H 3.243073 2.826332 0.000000 19 H 3.243076 2.826325 4.491785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903784 0.7049187 0.6282101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6148065943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961365347579E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166481 0.000000372 0.000803172 2 6 0.000166520 0.000000002 0.000803078 3 6 0.000326639 -0.000035740 -0.000140486 4 6 0.000511690 0.000011521 -0.001208251 5 6 0.000511595 -0.000011966 -0.001207904 6 6 0.000326529 0.000035715 -0.000139987 7 6 0.000175736 -0.000119436 0.001288237 8 6 0.000175753 0.000120036 0.001288439 9 1 0.000026898 -0.000003042 -0.000013085 10 1 0.000044421 -0.000004053 -0.000176683 11 1 0.000044415 0.000003980 -0.000176625 12 1 0.000026881 0.000003039 -0.000013009 13 1 0.000029371 -0.000082338 0.000143562 14 1 0.000029362 0.000082425 0.000143570 15 16 -0.000759602 -0.000000012 0.000194333 16 8 0.000834422 -0.000000188 -0.001907346 17 8 -0.002685577 -0.000000364 -0.000011812 18 1 0.000024226 0.000043319 0.000165370 19 1 0.000024239 -0.000043270 0.000165427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685577 RMS 0.000604069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005830195 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45368 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709315 -0.711707 -0.313661 2 6 0 0.709314 0.711580 -0.313936 3 6 0 1.895910 1.411869 -0.126029 4 6 0 3.085609 0.697425 0.086182 5 6 0 3.085613 -0.697393 0.086437 6 6 0 1.895915 -1.411921 -0.125503 7 6 0 -0.648049 -1.326509 -0.409966 8 6 0 -0.648050 1.326343 -0.410505 9 1 0 1.902565 2.500080 -0.122752 10 1 0 4.013274 1.241851 0.259451 11 1 0 4.013281 -1.241751 0.259899 12 1 0 1.902575 -2.500130 -0.121821 13 1 0 -0.882199 -1.663374 -1.438595 14 1 0 -0.882190 1.662782 -1.439276 15 16 0 -1.705774 0.000030 0.144035 16 8 0 -2.948783 -0.000125 -0.592469 17 8 0 -1.749105 0.000329 1.588534 18 1 0 -0.740966 -2.242699 0.203951 19 1 0 -0.740974 2.242786 0.203033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.439833 1.390584 0.000000 4 C 2.791469 2.409787 1.403869 0.000000 5 C 2.409787 2.791470 2.430951 1.394819 0.000000 6 C 1.390584 2.439833 2.823789 2.430951 1.403869 7 C 1.493216 2.450605 3.748475 4.275825 3.818695 8 C 2.450605 1.493216 2.561245 3.818697 4.275827 9 H 3.431598 2.158502 1.088237 2.166290 3.415728 10 H 3.880849 3.395013 2.158872 1.089488 2.156654 11 H 3.395013 3.880849 3.416709 2.156654 1.089488 12 H 2.158502 3.431598 3.912007 3.415728 2.166290 13 H 2.168885 3.072162 4.347164 4.862286 4.359171 14 H 3.072148 2.168884 3.083085 4.359170 4.862271 15 S 2.559045 2.559042 3.877932 4.842217 4.842221 16 O 3.737079 3.737081 5.067775 6.112367 6.112367 17 O 3.188914 3.188902 4.268290 5.110525 5.110539 18 H 2.171445 3.331559 4.518613 4.827098 4.128496 19 H 3.331567 2.171447 2.784217 4.128502 4.827112 6 7 8 9 10 6 C 0.000000 7 C 2.561244 0.000000 8 C 3.748476 2.652852 0.000000 9 H 3.912007 4.607702 2.822428 0.000000 10 H 3.416709 5.364003 4.709981 2.486827 0.000000 11 H 2.158872 4.709979 5.364006 4.313101 2.483602 12 H 1.088236 2.822428 4.607703 5.000211 4.313101 13 H 3.083077 1.107421 3.170205 5.178871 5.940484 14 H 4.347144 3.170199 1.107421 3.192047 5.198886 15 S 3.877941 1.784770 1.784770 4.397902 5.853457 16 O 5.067773 2.661950 2.661954 5.477887 7.123097 17 O 4.268319 2.639475 2.639468 4.744676 6.042586 18 H 2.784219 1.106766 3.622741 5.439572 5.894740 19 H 4.518628 3.622743 1.106766 2.675937 4.858799 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198882 3.192025 0.000000 14 H 5.940467 5.178846 3.326156 0.000000 15 S 5.853464 4.397916 2.439243 2.439243 0.000000 16 O 7.123096 5.477884 2.784437 2.784447 1.444821 17 O 6.042609 4.744721 3.561312 3.561309 1.445149 18 H 4.858795 2.675950 1.747433 4.239448 2.442187 19 H 5.894758 5.439590 4.239454 1.747433 2.442187 16 17 18 19 16 O 0.000000 17 O 2.489177 0.000000 18 H 3.246210 2.822160 0.000000 19 H 3.246212 2.822154 4.485485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925382 0.7034499 0.6267833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5320583887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964426339833E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160550 -0.000000090 0.000771267 2 6 0.000160584 0.000000445 0.000771186 3 6 0.000308417 -0.000034949 -0.000138507 4 6 0.000477432 0.000011470 -0.001164958 5 6 0.000477352 -0.000011903 -0.001164655 6 6 0.000308324 0.000034921 -0.000138067 7 6 0.000168931 -0.000115084 0.001251907 8 6 0.000168947 0.000115657 0.001252082 9 1 0.000025361 -0.000002979 -0.000012882 10 1 0.000040546 -0.000004016 -0.000170062 11 1 0.000040542 0.000003945 -0.000170012 12 1 0.000025347 0.000002976 -0.000012815 13 1 0.000028031 -0.000079768 0.000141142 14 1 0.000028022 0.000079851 0.000141147 15 16 -0.000716761 -0.000000006 0.000189410 16 8 0.000839343 -0.000000195 -0.001830918 17 8 -0.002588225 -0.000000323 -0.000036067 18 1 0.000023623 0.000043690 0.000160375 19 1 0.000023635 -0.000043642 0.000160427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588225 RMS 0.000582497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006099722 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69797 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710559 -0.711619 -0.306941 2 6 0 0.710558 0.711496 -0.307217 3 6 0 1.898530 1.411737 -0.127267 4 6 0 3.089819 0.697438 0.076005 5 6 0 3.089822 -0.697410 0.076262 6 6 0 1.898535 -1.411789 -0.126737 7 6 0 -0.646498 -1.327467 -0.398961 8 6 0 -0.646498 1.327306 -0.399498 9 1 0 1.905159 2.499957 -0.124115 10 1 0 4.018797 1.241883 0.242009 11 1 0 4.018803 -1.241790 0.242462 12 1 0 1.905167 -2.500008 -0.123177 13 1 0 -0.879579 -1.672263 -1.425334 14 1 0 -0.879571 1.671679 -1.426015 15 16 0 -1.707981 0.000030 0.144605 16 8 0 -2.943478 -0.000127 -0.604660 17 8 0 -1.766099 0.000327 1.588589 18 1 0 -0.738555 -2.239430 0.221574 19 1 0 -0.738562 2.239523 0.220661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423115 0.000000 3 C 2.439713 1.390682 0.000000 4 C 2.791588 2.409967 1.403821 0.000000 5 C 2.409967 2.791589 2.430864 1.394847 0.000000 6 C 1.390682 2.439713 2.823526 2.430864 1.403821 7 C 1.493098 2.450997 3.748896 4.276201 3.818756 8 C 2.450997 1.493098 2.560939 3.818757 4.276203 9 H 3.431431 2.158516 1.088245 2.166228 3.415660 10 H 3.880973 3.395203 2.158876 1.089485 2.156693 11 H 3.395203 3.880973 3.416645 2.156692 1.089485 12 H 2.158516 3.431431 3.911753 3.415660 2.166228 13 H 2.168451 3.075878 4.349014 4.860620 4.354455 14 H 3.075866 2.168450 3.077688 4.354454 4.860607 15 S 2.561186 2.561183 3.882493 4.848708 4.848712 16 O 3.734547 3.734549 5.066192 6.111511 6.111511 17 O 3.199021 3.199011 4.285528 5.133597 5.133609 18 H 2.171052 3.329791 4.517402 4.827300 4.129820 19 H 3.329798 2.171053 2.785775 4.129825 4.827313 6 7 8 9 10 6 C 0.000000 7 C 2.560939 0.000000 8 C 3.748898 2.654773 0.000000 9 H 3.911753 4.608218 2.821684 0.000000 10 H 3.416645 5.364455 4.709969 2.486818 0.000000 11 H 2.158876 4.709968 5.364458 4.313066 2.483673 12 H 1.088245 2.821685 4.608219 4.999965 4.313066 13 H 3.077680 1.107544 3.178691 5.182216 5.938549 14 H 4.348997 3.178686 1.107544 3.183663 5.192402 15 S 3.882501 1.784505 1.784504 4.401889 5.860689 16 O 5.066190 2.660876 2.660880 5.476369 7.122690 17 O 4.285552 2.639489 2.639483 4.760215 6.067929 18 H 2.785777 1.106893 3.621575 5.437878 5.895113 19 H 4.517416 3.621578 1.106893 2.678798 4.860886 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192398 3.183644 0.000000 14 H 5.938534 5.182193 3.343942 0.000000 15 S 5.860695 4.401901 2.438754 2.438754 0.000000 16 O 7.122689 5.476366 2.780148 2.780157 1.444940 17 O 6.067949 4.760254 3.559102 3.559100 1.445153 18 H 4.860883 2.678810 1.747533 4.246317 2.441493 19 H 5.895129 5.437893 4.246322 1.747533 2.441493 16 17 18 19 16 O 0.000000 17 O 2.489289 0.000000 18 H 3.249434 2.817994 0.000000 19 H 3.249437 2.817988 4.478953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946142 0.7020206 0.6253953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4514028301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967379277307E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154643 -0.000000560 0.000740188 2 6 0.000154672 0.000000897 0.000740117 3 6 0.000290783 -0.000034171 -0.000136307 4 6 0.000444673 0.000011408 -0.001122454 5 6 0.000444604 -0.000011830 -0.001122186 6 6 0.000290705 0.000034138 -0.000135924 7 6 0.000162216 -0.000110717 0.001215616 8 6 0.000162228 0.000111267 0.001215767 9 1 0.000023875 -0.000002916 -0.000012656 10 1 0.000036858 -0.000003980 -0.000163584 11 1 0.000036854 0.000003912 -0.000163540 12 1 0.000023864 0.000002913 -0.000012597 13 1 0.000026747 -0.000077159 0.000138680 14 1 0.000026739 0.000077237 0.000138683 15 16 -0.000675644 0.000000000 0.000184312 16 8 0.000842368 -0.000000200 -0.001755849 17 8 -0.002492215 -0.000000287 -0.000058995 18 1 0.000023010 0.000044022 0.000155341 19 1 0.000023020 -0.000043974 0.000155388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492215 RMS 0.000561332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006387574 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94226 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711797 -0.711532 -0.300252 2 6 0 0.711797 0.711411 -0.300529 3 6 0 1.901089 1.411607 -0.128529 4 6 0 3.093891 0.697451 0.065837 5 6 0 3.093893 -0.697427 0.066097 6 6 0 1.901092 -1.411659 -0.127996 7 6 0 -0.644950 -1.328419 -0.387881 8 6 0 -0.644950 1.328263 -0.388417 9 1 0 1.907689 2.499836 -0.125502 10 1 0 4.024118 1.241914 0.224608 11 1 0 4.024124 -1.241828 0.225066 12 1 0 1.907696 -2.499887 -0.124558 13 1 0 -0.877007 -1.681223 -1.411892 14 1 0 -0.877000 1.680648 -1.412575 15 16 0 -1.710128 0.000030 0.145178 16 8 0 -2.937963 -0.000128 -0.616796 17 8 0 -1.783070 0.000326 1.588497 18 1 0 -0.736125 -2.236043 0.239335 19 1 0 -0.736131 2.236142 0.238427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422943 0.000000 3 C 2.439594 1.390781 0.000000 4 C 2.791706 2.410143 1.403771 0.000000 5 C 2.410143 2.791706 2.430778 1.394877 0.000000 6 C 1.390781 2.439594 2.823266 2.430778 1.403771 7 C 1.492981 2.451387 3.749309 4.276557 3.818795 8 C 2.451387 1.492981 2.560625 3.818796 4.276558 9 H 3.431265 2.158531 1.088254 2.166167 3.415593 10 H 3.881095 3.395391 2.158879 1.089483 2.156731 11 H 3.395391 3.881096 3.416580 2.156731 1.089483 12 H 2.158531 3.431265 3.911501 3.415594 2.166167 13 H 2.168028 3.079631 4.350912 4.858992 4.349753 14 H 3.079620 2.168027 3.072284 4.349753 4.858981 15 S 2.563289 2.563286 3.886946 4.855027 4.855030 16 O 3.731895 3.731897 5.064367 6.110308 6.110307 17 O 3.209125 3.209116 4.302665 5.156474 5.156485 18 H 2.170661 3.327975 4.516145 4.827474 4.131149 19 H 3.327981 2.170662 2.787373 4.131153 4.827485 6 7 8 9 10 6 C 0.000000 7 C 2.560625 0.000000 8 C 3.749310 2.656682 0.000000 9 H 3.911501 4.608725 2.820935 0.000000 10 H 3.416580 5.364882 4.709932 2.486809 0.000000 11 H 2.158879 4.709931 5.364884 4.313032 2.483742 12 H 1.088254 2.820935 4.608726 4.999723 4.313032 13 H 3.072278 1.107665 3.187218 5.185614 5.936657 14 H 4.350896 3.187213 1.107665 3.175235 5.185925 15 S 3.886953 1.784246 1.784245 4.405780 5.867723 16 O 5.064366 2.659825 2.659828 5.474626 7.121882 17 O 4.302686 2.639498 2.639494 4.775673 6.093043 18 H 2.787375 1.107020 3.620312 5.436121 5.895449 19 H 4.516157 3.620314 1.107020 2.681747 4.862989 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185922 3.175218 0.000000 14 H 5.936644 5.185594 3.361871 0.000000 15 S 5.867728 4.405791 2.438272 2.438273 0.000000 16 O 7.121881 5.474623 2.775932 2.775940 1.445054 17 O 6.093061 4.775707 3.556810 3.556808 1.445161 18 H 4.862986 2.681757 1.747634 4.253130 2.440813 19 H 5.895463 5.436134 4.253135 1.747634 2.440812 16 17 18 19 16 O 0.000000 17 O 2.489396 0.000000 18 H 3.252747 2.813836 0.000000 19 H 3.252749 2.813832 4.472185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966085 0.7006305 0.6240460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3728437768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970226104097E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148772 -0.000001033 0.000709915 2 6 0.000148797 0.000001352 0.000709851 3 6 0.000273738 -0.000033401 -0.000133913 4 6 0.000413370 0.000011340 -0.001080733 5 6 0.000413313 -0.000011749 -0.001080499 6 6 0.000273674 0.000033367 -0.000133578 7 6 0.000155595 -0.000106346 0.001179391 8 6 0.000155606 0.000106873 0.001179521 9 1 0.000022442 -0.000002855 -0.000012409 10 1 0.000033350 -0.000003945 -0.000157246 11 1 0.000033347 0.000003879 -0.000157206 12 1 0.000022432 0.000002851 -0.000012359 13 1 0.000025517 -0.000074514 0.000136177 14 1 0.000025511 0.000074589 0.000136178 15 16 -0.000636210 0.000000004 0.000179081 16 8 0.000843565 -0.000000204 -0.001682176 17 8 -0.002397604 -0.000000255 -0.000080589 18 1 0.000022388 0.000044312 0.000150275 19 1 0.000022397 -0.000044266 0.000150319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397604 RMS 0.000540574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006694807 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18654 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713029 -0.711445 -0.293595 2 6 0 0.713028 0.711328 -0.293872 3 6 0 1.903585 1.411478 -0.129815 4 6 0 3.097824 0.697464 0.055679 5 6 0 3.097826 -0.697444 0.055941 6 6 0 1.903588 -1.411531 -0.129279 7 6 0 -0.643405 -1.329364 -0.376727 8 6 0 -0.643405 1.329213 -0.377263 9 1 0 1.910154 2.499717 -0.126913 10 1 0 4.029240 1.241945 0.207249 11 1 0 4.029244 -1.241865 0.207712 12 1 0 1.910160 -2.499768 -0.125964 13 1 0 -0.874482 -1.690251 -1.398270 14 1 0 -0.874476 1.689684 -1.398954 15 16 0 -1.712216 0.000030 0.145755 16 8 0 -2.932238 -0.000130 -0.628874 17 8 0 -1.800014 0.000324 1.588258 18 1 0 -0.733677 -2.232535 0.257232 19 1 0 -0.733682 2.232642 0.256328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422773 0.000000 3 C 2.439478 1.390881 0.000000 4 C 2.791822 2.410317 1.403721 0.000000 5 C 2.410317 2.791822 2.430693 1.394908 0.000000 6 C 1.390881 2.439478 2.823009 2.430693 1.403721 7 C 1.492866 2.451775 3.749712 4.276892 3.818813 8 C 2.451775 1.492866 2.560304 3.818814 4.276893 9 H 3.431101 2.158546 1.088262 2.166105 3.415529 10 H 3.881215 3.395576 2.158880 1.089480 2.156769 11 H 3.395576 3.881216 3.416516 2.156769 1.089480 12 H 2.158546 3.431101 3.911254 3.415529 2.166105 13 H 2.167616 3.083418 4.352856 4.857404 4.345069 14 H 3.083408 2.167615 3.066876 4.345068 4.857394 15 S 2.565353 2.565351 3.891291 4.861174 4.861177 16 O 3.729122 3.729124 5.062300 6.108756 6.108756 17 O 3.219219 3.219211 4.319696 5.179152 5.179162 18 H 2.170272 3.326109 4.514841 4.827621 4.132486 19 H 3.326114 2.170274 2.789013 4.132490 4.827630 6 7 8 9 10 6 C 0.000000 7 C 2.560304 0.000000 8 C 3.749713 2.658577 0.000000 9 H 3.911254 4.609223 2.820181 0.000000 10 H 3.416516 5.365284 4.709871 2.486801 0.000000 11 H 2.158880 4.709870 5.365285 4.312997 2.483809 12 H 1.088262 2.820181 4.609224 4.999485 4.312997 13 H 3.066871 1.107784 3.195781 5.189063 5.934808 14 H 4.352843 3.195777 1.107784 3.166766 5.179458 15 S 3.891296 1.783994 1.783993 4.409575 5.874560 16 O 5.062298 2.658797 2.658800 5.472656 7.120676 17 O 4.319715 2.639504 2.639500 4.791046 6.117925 18 H 2.789015 1.107145 3.618948 5.434300 5.895751 19 H 4.514851 3.618950 1.107145 2.684786 4.865112 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179455 3.166751 0.000000 14 H 5.934797 5.189047 3.379935 0.000000 15 S 5.874564 4.409584 2.437799 2.437799 0.000000 16 O 7.120675 5.472653 2.771794 2.771801 1.445166 17 O 6.117940 4.791076 3.554434 3.554432 1.445172 18 H 4.865110 2.684795 1.747737 4.259880 2.440146 19 H 5.895763 5.434312 4.259884 1.747737 2.440146 16 17 18 19 16 O 0.000000 17 O 2.489499 0.000000 18 H 3.256147 2.809691 0.000000 19 H 3.256148 2.809687 4.465177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985228 0.6992798 0.6227351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2963849238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.972968758604E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142960 -0.000001530 0.000680424 2 6 0.000142983 0.000001834 0.000680371 3 6 0.000257251 -0.000032638 -0.000131350 4 6 0.000383505 0.000011234 -0.001039790 5 6 0.000383455 -0.000011630 -0.001039586 6 6 0.000257198 0.000032602 -0.000131061 7 6 0.000149075 -0.000101982 0.001143264 8 6 0.000149085 0.000102485 0.001143373 9 1 0.000021057 -0.000002795 -0.000012146 10 1 0.000030023 -0.000003909 -0.000151042 11 1 0.000030021 0.000003846 -0.000151009 12 1 0.000021049 0.000002792 -0.000012101 13 1 0.000024344 -0.000071838 0.000133638 14 1 0.000024338 0.000071908 0.000133637 15 16 -0.000598450 0.000000009 0.000173734 16 8 0.000843020 -0.000000205 -0.001609915 17 8 -0.002304443 -0.000000226 -0.000100845 18 1 0.000021760 0.000044560 0.000145182 19 1 0.000021768 -0.000044515 0.000145221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304443 RMS 0.000520224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007022813 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43083 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714252 -0.711360 -0.286969 2 6 0 0.714251 0.711245 -0.287246 3 6 0 1.906017 1.411352 -0.131124 4 6 0 3.101619 0.697478 0.045531 5 6 0 3.101621 -0.697462 0.045795 6 6 0 1.906020 -1.411405 -0.130585 7 6 0 -0.641865 -1.330301 -0.365502 8 6 0 -0.641865 1.330155 -0.366036 9 1 0 1.912554 2.499599 -0.128346 10 1 0 4.034162 1.241974 0.189932 11 1 0 4.034165 -1.241901 0.190398 12 1 0 1.912558 -2.499651 -0.127392 13 1 0 -0.872004 -1.699343 -1.384467 14 1 0 -0.871998 1.698783 -1.385152 15 16 0 -1.714246 0.000030 0.146335 16 8 0 -2.926306 -0.000131 -0.640892 17 8 0 -1.816928 0.000322 1.587868 18 1 0 -0.731212 -2.228906 0.275258 19 1 0 -0.731216 2.229019 0.274359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422604 0.000000 3 C 2.439364 1.390982 0.000000 4 C 2.791935 2.410489 1.403669 0.000000 5 C 2.410489 2.791935 2.430610 1.394940 0.000000 6 C 1.390982 2.439364 2.822757 2.430610 1.403669 7 C 1.492752 2.452159 3.750107 4.277208 3.818813 8 C 2.452159 1.492752 2.559977 3.818814 4.277209 9 H 3.430939 2.158562 1.088270 2.166044 3.415465 10 H 3.881333 3.395759 2.158880 1.089478 2.156808 11 H 3.395759 3.881333 3.416451 2.156808 1.089478 12 H 2.158562 3.430939 3.911010 3.415465 2.166044 13 H 2.167215 3.087237 4.354847 4.855855 4.340404 14 H 3.087229 2.167214 3.061466 4.340403 4.855847 15 S 2.567377 2.567376 3.895525 4.867150 4.867152 16 O 3.726227 3.726228 5.059990 6.106858 6.106857 17 O 3.229300 3.229293 4.336618 5.201628 5.201636 18 H 2.169887 3.324193 4.513491 4.827742 4.133833 19 H 3.324198 2.169888 2.790698 4.133837 4.827750 6 7 8 9 10 6 C 0.000000 7 C 2.559976 0.000000 8 C 3.750107 2.660456 0.000000 9 H 3.911010 4.609711 2.819424 0.000000 10 H 3.416451 5.365662 4.709788 2.486793 0.000000 11 H 2.158880 4.709787 5.365663 4.312963 2.483875 12 H 1.088270 2.819424 4.609712 4.999250 4.312963 13 H 3.061461 1.107901 3.204375 5.192564 5.933004 14 H 4.354836 3.204372 1.107901 3.158259 5.173004 15 S 3.895530 1.783748 1.783748 4.413272 5.881200 16 O 5.059988 2.657793 2.657795 5.470459 7.119073 17 O 4.336634 2.639506 2.639502 4.806331 6.142570 18 H 2.790700 1.107270 3.617479 5.432417 5.896021 19 H 4.513500 3.617480 1.107270 2.687919 4.867259 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.173002 3.158246 0.000000 14 H 5.932994 5.192549 3.398126 0.000000 15 S 5.881204 4.413280 2.437333 2.437333 0.000000 16 O 7.119072 5.470456 2.767739 2.767745 1.445274 17 O 6.142583 4.806356 3.551974 3.551972 1.445186 18 H 4.867257 2.687927 1.747840 4.266558 2.439494 19 H 5.896032 5.432427 4.266562 1.747840 2.439493 16 17 18 19 16 O 0.000000 17 O 2.489597 0.000000 18 H 3.259632 2.805563 0.000000 19 H 3.259634 2.805559 4.457924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003587 0.6979681 0.6214625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2220286903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975609171813E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137196 -0.000002010 0.000651710 2 6 0.000137213 0.000002297 0.000651660 3 6 0.000241379 -0.000031893 -0.000128627 4 6 0.000355007 0.000011148 -0.000999625 5 6 0.000354965 -0.000011531 -0.000999447 6 6 0.000241337 0.000031855 -0.000128381 7 6 0.000142657 -0.000097631 0.001107256 8 6 0.000142667 0.000098113 0.001107347 9 1 0.000019726 -0.000002736 -0.000011867 10 1 0.000026859 -0.000003875 -0.000144976 11 1 0.000026858 0.000003815 -0.000144947 12 1 0.000019720 0.000002732 -0.000011830 13 1 0.000023219 -0.000069134 0.000131062 14 1 0.000023215 0.000069201 0.000131059 15 16 -0.000562258 0.000000012 0.000168318 16 8 0.000840759 -0.000000207 -0.001539111 17 8 -0.002212779 -0.000000200 -0.000119774 18 1 0.000021127 0.000044765 0.000140069 19 1 0.000021134 -0.000044720 0.000140106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212779 RMS 0.000500277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007373749 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67512 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715467 -0.711275 -0.280373 2 6 0 0.715466 0.711163 -0.280651 3 6 0 1.908386 1.411228 -0.132454 4 6 0 3.105277 0.697493 0.035394 5 6 0 3.105278 -0.697480 0.035659 6 6 0 1.908388 -1.411281 -0.131913 7 6 0 -0.640329 -1.331229 -0.354206 8 6 0 -0.640329 1.331087 -0.354739 9 1 0 1.914888 2.499483 -0.129801 10 1 0 4.038886 1.242003 0.172657 11 1 0 4.038888 -1.241936 0.173127 12 1 0 1.914891 -2.499536 -0.128843 13 1 0 -0.869572 -1.708495 -1.370483 14 1 0 -0.869567 1.707942 -1.371169 15 16 0 -1.716216 0.000030 0.146917 16 8 0 -2.920165 -0.000133 -0.652847 17 8 0 -1.833808 0.000321 1.587328 18 1 0 -0.728730 -2.225151 0.293411 19 1 0 -0.728734 2.225271 0.292516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422438 0.000000 3 C 2.439253 1.391082 0.000000 4 C 2.792047 2.410657 1.403616 0.000000 5 C 2.410657 2.792047 2.430527 1.394973 0.000000 6 C 1.391082 2.439253 2.822509 2.430527 1.403616 7 C 1.492640 2.452540 3.750492 4.277506 3.818796 8 C 2.452540 1.492640 2.559644 3.818796 4.277507 9 H 3.430780 2.158578 1.088278 2.165984 3.415404 10 H 3.881449 3.395938 2.158879 1.089476 2.156846 11 H 3.395938 3.881449 3.416387 2.156846 1.089476 12 H 2.158578 3.430780 3.910770 3.415404 2.165984 13 H 2.166826 3.091087 4.356883 4.854347 4.335760 14 H 3.091080 2.166825 3.056056 4.335760 4.854340 15 S 2.569360 2.569358 3.899649 4.872954 4.872956 16 O 3.723208 3.723209 5.057435 6.104613 6.104613 17 O 3.239364 3.239358 4.353426 5.223897 5.223904 18 H 2.169505 3.322227 4.512094 4.827839 4.135194 19 H 3.322231 2.169506 2.792430 4.135197 4.827846 6 7 8 9 10 6 C 0.000000 7 C 2.559644 0.000000 8 C 3.750492 2.662317 0.000000 9 H 3.910770 4.610189 2.818666 0.000000 10 H 3.416387 5.366018 4.709685 2.486786 0.000000 11 H 2.158879 4.709684 5.366019 4.312930 2.483939 12 H 1.088278 2.818666 4.610190 4.999019 4.312930 13 H 3.056052 1.108016 3.212996 5.196112 5.931245 14 H 4.356873 3.212993 1.108016 3.149718 5.166566 15 S 3.899653 1.783510 1.783510 4.416872 5.887644 16 O 5.057433 2.656813 2.656816 5.468034 7.117074 17 O 4.353440 2.639502 2.639499 4.821521 6.166976 18 H 2.792432 1.107393 3.615902 5.430469 5.896261 19 H 4.512102 3.615903 1.107393 2.691149 4.869433 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166565 3.149707 0.000000 14 H 5.931236 5.196100 3.416437 0.000000 15 S 5.887647 4.416878 2.436876 2.436876 0.000000 16 O 7.117073 5.468031 2.763771 2.763776 1.445378 17 O 6.166987 4.821542 3.549429 3.549427 1.445203 18 H 4.869432 2.691155 1.747945 4.273158 2.438856 19 H 5.896270 5.430478 4.273162 1.747945 2.438856 16 17 18 19 16 O 0.000000 17 O 2.489690 0.000000 18 H 3.263203 2.801454 0.000000 19 H 3.263204 2.801451 4.450422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021181 0.6966954 0.6202280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1497779277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978149264485E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131497 -0.000002486 0.000623749 2 6 0.000131513 0.000002758 0.000623707 3 6 0.000226091 -0.000031161 -0.000125765 4 6 0.000327855 0.000011059 -0.000960233 5 6 0.000327822 -0.000011428 -0.000960082 6 6 0.000226056 0.000031122 -0.000125554 7 6 0.000136351 -0.000093304 0.001071393 8 6 0.000136358 0.000093765 0.001071467 9 1 0.000018446 -0.000002677 -0.000011577 10 1 0.000023859 -0.000003842 -0.000139043 11 1 0.000023858 0.000003784 -0.000139019 12 1 0.000018441 0.000002673 -0.000011545 13 1 0.000022145 -0.000066406 0.000128451 14 1 0.000022140 0.000066469 0.000128446 15 16 -0.000527633 0.000000015 0.000162845 16 8 0.000836863 -0.000000205 -0.001469774 17 8 -0.002122646 -0.000000178 -0.000137379 18 1 0.000020489 0.000044923 0.000134940 19 1 0.000020496 -0.000044880 0.000134974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122646 RMS 0.000480733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007748870 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91941 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716672 -0.711191 -0.273808 2 6 0 0.716671 0.711082 -0.274086 3 6 0 1.910689 1.411106 -0.133806 4 6 0 3.108797 0.697508 0.025267 5 6 0 3.108798 -0.697499 0.025534 6 6 0 1.910691 -1.411159 -0.133262 7 6 0 -0.638797 -1.332147 -0.342841 8 6 0 -0.638797 1.332010 -0.343373 9 1 0 1.917155 2.499370 -0.131277 10 1 0 4.043413 1.242030 0.155424 11 1 0 4.043415 -1.241970 0.155897 12 1 0 1.917157 -2.499423 -0.130314 13 1 0 -0.867186 -1.717702 -1.356318 14 1 0 -0.867181 1.717156 -1.357007 15 16 0 -1.718127 0.000030 0.147501 16 8 0 -2.913817 -0.000135 -0.664738 17 8 0 -1.850651 0.000320 1.586635 18 1 0 -0.726233 -2.221270 0.311684 19 1 0 -0.726237 2.221397 0.310793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422273 0.000000 3 C 2.439144 1.391183 0.000000 4 C 2.792157 2.410822 1.403563 0.000000 5 C 2.410822 2.792157 2.430446 1.395006 0.000000 6 C 1.391183 2.439144 2.822265 2.430446 1.403563 7 C 1.492531 2.452918 3.750868 4.277787 3.818763 8 C 2.452918 1.492531 2.559308 3.818763 4.277788 9 H 3.430623 2.158594 1.088286 2.165924 3.415344 10 H 3.881562 3.396115 2.158877 1.089474 2.156884 11 H 3.396115 3.881562 3.416322 2.156884 1.089474 12 H 2.158594 3.430623 3.910535 3.415344 2.165924 13 H 2.166448 3.094966 4.358963 4.852881 4.331140 14 H 3.094960 2.166447 3.050648 4.331139 4.852874 15 S 2.571300 2.571298 3.903662 4.878587 4.878589 16 O 3.720064 3.720065 5.054636 6.102023 6.102022 17 O 3.249406 3.249401 4.370116 5.245957 5.245962 18 H 2.169128 3.320209 4.510651 4.827914 4.136572 19 H 3.320213 2.169128 2.794211 4.136574 4.827920 6 7 8 9 10 6 C 0.000000 7 C 2.559308 0.000000 8 C 3.750868 2.664156 0.000000 9 H 3.910535 4.610658 2.817908 0.000000 10 H 3.416322 5.366353 4.709564 2.486780 0.000000 11 H 2.158877 4.709563 5.366354 4.312897 2.484000 12 H 1.088286 2.817908 4.610658 4.998793 4.312897 13 H 3.050644 1.108129 3.221639 5.199708 5.929532 14 H 4.358954 3.221636 1.108129 3.141146 5.160148 15 S 3.903665 1.783278 1.783278 4.420372 5.893893 16 O 5.054634 2.655859 2.655861 5.465381 7.114681 17 O 4.370127 2.639495 2.639492 4.836614 6.191139 18 H 2.794213 1.107514 3.614214 5.428458 5.896473 19 H 4.510658 3.614215 1.107514 2.694478 4.871638 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160147 3.141137 0.000000 14 H 5.929525 5.199697 3.434858 0.000000 15 S 5.893895 4.420377 2.436427 2.436427 0.000000 16 O 7.114680 5.465378 2.759894 2.759899 1.445478 17 O 6.191148 4.836632 3.546798 3.546797 1.445223 18 H 4.871637 2.694484 1.748050 4.279673 2.438234 19 H 5.896480 5.428466 4.279675 1.748050 2.438233 16 17 18 19 16 O 0.000000 17 O 2.489779 0.000000 18 H 3.266858 2.797370 0.000000 19 H 3.266859 2.797367 4.442667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038026 0.6954615 0.6190313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0796349109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980590944277E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125877 -0.000002966 0.000596531 2 6 0.000125890 0.000003223 0.000596496 3 6 0.000211376 -0.000030444 -0.000122776 4 6 0.000302019 0.000010958 -0.000921616 5 6 0.000301991 -0.000011315 -0.000921484 6 6 0.000211350 0.000030404 -0.000122596 7 6 0.000130155 -0.000089009 0.001035695 8 6 0.000130161 0.000089450 0.001035756 9 1 0.000017217 -0.000002620 -0.000011275 10 1 0.000021018 -0.000003809 -0.000133243 11 1 0.000021018 0.000003754 -0.000133223 12 1 0.000017213 0.000002616 -0.000011248 13 1 0.000021118 -0.000063658 0.000125806 14 1 0.000021115 0.000063718 0.000125799 15 16 -0.000494539 0.000000017 0.000157334 16 8 0.000831394 -0.000000203 -0.001401917 17 8 -0.002034076 -0.000000159 -0.000153672 18 1 0.000019848 0.000045036 0.000129801 19 1 0.000019854 -0.000044994 0.000129833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034076 RMS 0.000461587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008150283 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16370 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717867 -0.711108 -0.267273 2 6 0 0.717866 0.711002 -0.267551 3 6 0 1.912927 1.410986 -0.135179 4 6 0 3.112180 0.697523 0.015152 5 6 0 3.112181 -0.697518 0.015420 6 6 0 1.912928 -1.411040 -0.134633 7 6 0 -0.637271 -1.333053 -0.331407 8 6 0 -0.637271 1.332920 -0.331939 9 1 0 1.919354 2.499258 -0.132772 10 1 0 4.047745 1.242057 0.138233 11 1 0 4.047747 -1.242004 0.138708 12 1 0 1.919356 -2.499312 -0.131806 13 1 0 -0.864844 -1.726960 -1.341973 14 1 0 -0.864841 1.726422 -1.342664 15 16 0 -1.719979 0.000030 0.148087 16 8 0 -2.907262 -0.000137 -0.676561 17 8 0 -1.867454 0.000319 1.585788 18 1 0 -0.723722 -2.217261 0.330073 19 1 0 -0.723725 2.217394 0.329186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422110 0.000000 3 C 2.439037 1.391284 0.000000 4 C 2.792264 2.410983 1.403509 0.000000 5 C 2.410983 2.792264 2.430366 1.395040 0.000000 6 C 1.391284 2.439037 2.822026 2.430366 1.403509 7 C 1.492423 2.453290 3.751235 4.278051 3.818715 8 C 2.453290 1.492423 2.558969 3.818715 4.278052 9 H 3.430469 2.158610 1.088294 2.165864 3.415285 10 H 3.881672 3.396288 2.158874 1.089472 2.156922 11 H 3.396288 3.881672 3.416258 2.156922 1.089472 12 H 2.158611 3.430469 3.910304 3.415285 2.165864 13 H 2.166082 3.098873 4.361086 4.851456 4.326545 14 H 3.098868 2.166081 3.045244 4.326545 4.851451 15 S 2.573195 2.573194 3.907562 4.884048 4.884050 16 O 3.716794 3.716795 5.051592 6.099088 6.099087 17 O 3.259424 3.259420 4.386683 5.267802 5.267807 18 H 2.168754 3.318140 4.509163 4.827968 4.137967 19 H 3.318143 2.168755 2.796044 4.137969 4.827974 6 7 8 9 10 6 C 0.000000 7 C 2.558968 0.000000 8 C 3.751235 2.665973 0.000000 9 H 3.910304 4.611117 2.817152 0.000000 10 H 3.416259 5.366668 4.709426 2.486775 0.000000 11 H 2.158874 4.709426 5.366669 4.312864 2.484060 12 H 1.088294 2.817152 4.611117 4.998570 4.312864 13 H 3.045241 1.108240 3.230298 5.203350 5.927867 14 H 4.361078 3.230296 1.108240 3.132547 5.153752 15 S 3.907565 1.783053 1.783053 4.423773 5.899946 16 O 5.051591 2.654930 2.654932 5.462500 7.111895 17 O 4.386692 2.639482 2.639480 4.851604 6.215055 18 H 2.796045 1.107634 3.612412 5.426383 5.896658 19 H 4.509168 3.612413 1.107634 2.697910 4.873876 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153751 3.132539 0.000000 14 H 5.927860 5.203340 3.453382 0.000000 15 S 5.899949 4.423777 2.435986 2.435987 0.000000 16 O 7.111894 5.462497 2.756114 2.756117 1.445574 17 O 6.215062 4.851619 3.544080 3.544079 1.445245 18 H 4.873875 2.697915 1.748156 4.286093 2.437627 19 H 5.896664 5.426389 4.286095 1.748156 2.437627 16 17 18 19 16 O 0.000000 17 O 2.489864 0.000000 18 H 3.270596 2.793314 0.000000 19 H 3.270597 2.793311 4.434655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054139 0.6942663 0.6178724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0116015813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982936103238E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120342 -0.000003439 0.000570045 2 6 0.000120352 0.000003683 0.000570014 3 6 0.000197239 -0.000029741 -0.000119669 4 6 0.000277458 0.000010856 -0.000883766 5 6 0.000277436 -0.000011199 -0.000883655 6 6 0.000197217 0.000029701 -0.000119520 7 6 0.000124075 -0.000084755 0.001000182 8 6 0.000124081 0.000085177 0.001000231 9 1 0.000016038 -0.000002564 -0.000010964 10 1 0.000018331 -0.000003777 -0.000127574 11 1 0.000018331 0.000003724 -0.000127557 12 1 0.000016034 0.000002560 -0.000010941 13 1 0.000020138 -0.000060893 0.000123128 14 1 0.000020136 0.000060951 0.000123120 15 16 -0.000462934 0.000000018 0.000151798 16 8 0.000824408 -0.000000200 -0.001335551 17 8 -0.001947096 -0.000000142 -0.000168665 18 1 0.000019205 0.000045100 0.000124657 19 1 0.000019209 -0.000045059 0.000124686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947096 RMS 0.000442837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008577256 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40799 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719050 -0.711027 -0.260767 2 6 0 0.719050 0.710923 -0.261045 3 6 0 1.915098 1.410869 -0.136571 4 6 0 3.115426 0.697538 0.005049 5 6 0 3.115427 -0.697537 0.005318 6 6 0 1.915099 -1.410923 -0.136024 7 6 0 -0.635751 -1.333946 -0.319908 8 6 0 -0.635751 1.333818 -0.320439 9 1 0 1.921485 2.499149 -0.134287 10 1 0 4.051882 1.242083 0.121085 11 1 0 4.051884 -1.242036 0.121562 12 1 0 1.921486 -2.499203 -0.133317 13 1 0 -0.862547 -1.736266 -1.327448 14 1 0 -0.862544 1.735735 -1.328141 15 16 0 -1.721772 0.000030 0.148675 16 8 0 -2.900501 -0.000138 -0.688314 17 8 0 -1.884213 0.000318 1.584787 18 1 0 -0.721197 -2.213120 0.348573 19 1 0 -0.721200 2.213261 0.347690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421950 0.000000 3 C 2.438933 1.391383 0.000000 4 C 2.792370 2.411141 1.403455 0.000000 5 C 2.411141 2.792370 2.430287 1.395075 0.000000 6 C 1.391383 2.438933 2.821792 2.430287 1.403455 7 C 1.492318 2.453658 3.751593 4.278300 3.818654 8 C 2.453658 1.492318 2.558627 3.818655 4.278300 9 H 3.430317 2.158627 1.088302 2.165806 3.415229 10 H 3.881780 3.396458 2.158871 1.089470 2.156960 11 H 3.396458 3.881780 3.416195 2.156960 1.089470 12 H 2.158627 3.430317 3.910078 3.415229 2.165806 13 H 2.165727 3.102805 4.363251 4.850074 4.321979 14 H 3.102801 2.165727 3.039847 4.321978 4.850069 15 S 2.575045 2.575044 3.911349 4.889338 4.889339 16 O 3.713397 3.713397 5.048302 6.095809 6.095808 17 O 3.269412 3.269409 4.403123 5.289431 5.289435 18 H 2.168385 3.316018 4.507628 4.828003 4.139384 19 H 3.316021 2.168385 2.797929 4.139386 4.828008 6 7 8 9 10 6 C 0.000000 7 C 2.558627 0.000000 8 C 3.751593 2.667764 0.000000 9 H 3.910078 4.611565 2.816399 0.000000 10 H 3.416195 5.366964 4.709274 2.486770 0.000000 11 H 2.158871 4.709274 5.366964 4.312833 2.484119 12 H 1.088302 2.816399 4.611565 4.998353 4.312833 13 H 3.039845 1.108348 3.238969 5.207035 5.926249 14 H 4.363244 3.238967 1.108348 3.123925 5.147381 15 S 3.911352 1.782835 1.782835 4.427074 5.905806 16 O 5.048301 2.654027 2.654029 5.459390 7.108718 17 O 4.403131 2.639465 2.639463 4.866489 6.238720 18 H 2.797930 1.107753 3.610492 5.424243 5.896818 19 H 4.507633 3.610493 1.107753 2.701447 4.876151 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147380 3.123918 0.000000 14 H 5.926243 5.207027 3.472000 0.000000 15 S 5.905807 4.427078 2.435555 2.435555 0.000000 16 O 7.108718 5.459388 2.752433 2.752436 1.445667 17 O 6.238727 4.866501 3.541276 3.541275 1.445270 18 H 4.876150 2.701451 1.748262 4.292413 2.437036 19 H 5.896824 5.424248 4.292415 1.748262 2.437036 16 17 18 19 16 O 0.000000 17 O 2.489945 0.000000 18 H 3.274415 2.789290 0.000000 19 H 3.274415 2.789288 4.426381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069539 0.6931098 0.6167510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9456820985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000241 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985186614996E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114897 -0.000003901 0.000544283 2 6 0.000114906 0.000004132 0.000544258 3 6 0.000183664 -0.000029054 -0.000116463 4 6 0.000254142 0.000010744 -0.000846688 5 6 0.000254123 -0.000011073 -0.000846592 6 6 0.000183648 0.000029014 -0.000116338 7 6 0.000118136 -0.000080595 0.000964873 8 6 0.000118141 0.000080998 0.000964910 9 1 0.000014911 -0.000002507 -0.000010643 10 1 0.000015794 -0.000003745 -0.000122033 11 1 0.000015795 0.000003695 -0.000122018 12 1 0.000014908 0.000002503 -0.000010624 13 1 0.000019202 -0.000058105 0.000120392 14 1 0.000019200 0.000058160 0.000120383 15 16 -0.000432791 0.000000020 0.000146236 16 8 0.000815946 -0.000000197 -0.001270702 17 8 -0.001861741 -0.000000128 -0.000182311 18 1 0.000018557 0.000045115 0.000119524 19 1 0.000018561 -0.000045075 0.000119552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861741 RMS 0.000424479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009029038 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65228 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720222 -0.710947 -0.254289 2 6 0 0.720222 0.710846 -0.254568 3 6 0 1.917202 1.410754 -0.137983 4 6 0 3.118535 0.697553 -0.005042 5 6 0 3.118536 -0.697556 -0.004772 6 6 0 1.917202 -1.410809 -0.137435 7 6 0 -0.634236 -1.334825 -0.308343 8 6 0 -0.634236 1.334703 -0.308874 9 1 0 1.923547 2.499043 -0.135819 10 1 0 4.055827 1.242107 0.103978 11 1 0 4.055828 -1.242067 0.104458 12 1 0 1.923548 -2.499097 -0.134847 13 1 0 -0.860294 -1.745613 -1.312745 14 1 0 -0.860291 1.745090 -1.313440 15 16 0 -1.723506 0.000030 0.149263 16 8 0 -2.893536 -0.000140 -0.699994 17 8 0 -1.900926 0.000317 1.583629 18 1 0 -0.718660 -2.208848 0.367180 19 1 0 -0.718662 2.208995 0.366299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421792 0.000000 3 C 2.438832 1.391483 0.000000 4 C 2.792473 2.411296 1.403400 0.000000 5 C 2.411296 2.792473 2.430210 1.395109 0.000000 6 C 1.391483 2.438832 2.821563 2.430210 1.403400 7 C 1.492214 2.454021 3.751941 4.278533 3.818582 8 C 2.454021 1.492214 2.558285 3.818582 4.278534 9 H 3.430169 2.158644 1.088309 2.165748 3.415174 10 H 3.881885 3.396624 2.158866 1.089468 2.156997 11 H 3.396624 3.881885 3.416132 2.156997 1.089468 12 H 2.158644 3.430169 3.909857 3.415174 2.165748 13 H 2.165385 3.106760 4.365455 4.848735 4.317441 14 H 3.106756 2.165385 3.034459 4.317441 4.848731 15 S 2.576849 2.576848 3.915023 4.894457 4.894458 16 O 3.709871 3.709872 5.044767 6.092187 6.092186 17 O 3.279368 3.279366 4.419432 5.310839 5.310842 18 H 2.168021 3.313844 4.506049 4.828021 4.140824 19 H 3.313847 2.168021 2.799869 4.140825 4.828025 6 7 8 9 10 6 C 0.000000 7 C 2.558285 0.000000 8 C 3.751942 2.669528 0.000000 9 H 3.909857 4.612002 2.815651 0.000000 10 H 3.416132 5.367241 4.709109 2.486766 0.000000 11 H 2.158866 4.709109 5.367242 4.312801 2.484175 12 H 1.088309 2.815651 4.612002 4.998140 4.312801 13 H 3.034457 1.108454 3.247646 5.210761 5.924679 14 H 4.365450 3.247644 1.108454 3.115284 5.141038 15 S 3.915025 1.782624 1.782624 4.430275 5.911471 16 O 5.044766 2.653151 2.653152 5.456052 7.105152 17 O 4.419439 2.639444 2.639443 4.881263 6.262133 18 H 2.799870 1.107869 3.608452 5.422039 5.896956 19 H 4.506053 3.608453 1.107869 2.705092 4.878466 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.141038 3.115278 0.000000 14 H 5.924674 5.210754 3.490703 0.000000 15 S 5.911473 4.430278 2.435133 2.435133 0.000000 16 O 7.105152 5.456050 2.748857 2.748859 1.445755 17 O 6.262138 4.881274 3.538385 3.538385 1.445297 18 H 4.878465 2.705096 1.748368 4.298623 2.436461 19 H 5.896961 5.422044 4.298625 1.748368 2.436461 16 17 18 19 16 O 0.000000 17 O 2.490022 0.000000 18 H 3.278313 2.785302 0.000000 19 H 3.278313 2.785301 4.417843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084240 0.6919918 0.6156670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8818728545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987344330974E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109558 -0.000004378 0.000519220 2 6 0.000109566 0.000004597 0.000519198 3 6 0.000170655 -0.000028384 -0.000113154 4 6 0.000232034 0.000010630 -0.000810363 5 6 0.000232019 -0.000010946 -0.000810284 6 6 0.000170643 0.000028344 -0.000113051 7 6 0.000112285 -0.000076442 0.000929783 8 6 0.000112289 0.000076828 0.000929812 9 1 0.000013830 -0.000002454 -0.000010317 10 1 0.000013400 -0.000003713 -0.000116621 11 1 0.000013401 0.000003666 -0.000116609 12 1 0.000013829 0.000002450 -0.000010301 13 1 0.000018311 -0.000055321 0.000117650 14 1 0.000018309 0.000055373 0.000117640 15 16 -0.000404058 0.000000020 0.000140699 16 8 0.000806101 -0.000000192 -0.001207341 17 8 -0.001777997 -0.000000114 -0.000194756 18 1 0.000017910 0.000045078 0.000114384 19 1 0.000017914 -0.000045039 0.000114410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777997 RMS 0.000406506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009521757 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89657 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721381 -0.710868 -0.247841 2 6 0 0.721381 0.710770 -0.248120 3 6 0 1.919237 1.410642 -0.139414 4 6 0 3.121508 0.697569 -0.015120 5 6 0 3.121509 -0.697576 -0.014850 6 6 0 1.919238 -1.410698 -0.138864 7 6 0 -0.632728 -1.335689 -0.296716 8 6 0 -0.632728 1.335572 -0.297246 9 1 0 1.925541 2.498938 -0.137369 10 1 0 4.059579 1.242131 0.086914 11 1 0 4.059579 -1.242098 0.087396 12 1 0 1.925541 -2.498993 -0.136394 13 1 0 -0.858083 -1.754999 -1.297863 14 1 0 -0.858081 1.754482 -1.298561 15 16 0 -1.725181 0.000030 0.149852 16 8 0 -2.886366 -0.000142 -0.711600 17 8 0 -1.917589 0.000316 1.582315 18 1 0 -0.716112 -2.204442 0.385886 19 1 0 -0.716113 2.204596 0.385009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421638 0.000000 3 C 2.438734 1.391581 0.000000 4 C 2.792573 2.411446 1.403345 0.000000 5 C 2.411446 2.792573 2.430135 1.395144 0.000000 6 C 1.391581 2.438734 2.821340 2.430135 1.403345 7 C 1.492113 2.454377 3.752281 4.278753 3.818499 8 C 2.454377 1.492113 2.557943 3.818499 4.278753 9 H 3.430024 2.158660 1.088317 2.165691 3.415121 10 H 3.881988 3.396786 2.158861 1.089466 2.157033 11 H 3.396786 3.881988 3.416070 2.157033 1.089466 12 H 2.158660 3.430024 3.909642 3.415121 2.165691 13 H 2.165055 3.110737 4.367699 4.847439 4.312936 14 H 3.110734 2.165054 3.029083 4.312936 4.847436 15 S 2.578604 2.578604 3.918582 4.899405 4.899406 16 O 3.706217 3.706218 5.040986 6.088222 6.088221 17 O 3.289288 3.289285 4.435607 5.332022 5.332025 18 H 2.167662 3.311617 4.504424 4.828022 4.142290 19 H 3.311619 2.167662 2.801867 4.142291 4.828026 6 7 8 9 10 6 C 0.000000 7 C 2.557943 0.000000 8 C 3.752281 2.671261 0.000000 9 H 3.909642 4.612429 2.814911 0.000000 10 H 3.416070 5.367502 4.708933 2.486762 0.000000 11 H 2.158861 4.708933 5.367502 4.312771 2.484229 12 H 1.088317 2.814911 4.612429 4.997932 4.312771 13 H 3.029081 1.108558 3.256324 5.214527 5.923157 14 H 4.367695 3.256323 1.108558 3.106627 5.134727 15 S 3.918583 1.782420 1.782420 4.433374 5.916943 16 O 5.040985 2.652301 2.652302 5.452485 7.101199 17 O 4.435612 2.639419 2.639418 4.895924 6.285289 18 H 2.801867 1.107984 3.606289 5.419770 5.897073 19 H 4.504428 3.606290 1.107984 2.708847 4.880823 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134726 3.106622 0.000000 14 H 5.923153 5.214521 3.509481 0.000000 15 S 5.916944 4.433376 2.434720 2.434720 0.000000 16 O 7.101198 5.452483 2.745389 2.745391 1.445840 17 O 6.285294 4.895933 3.535407 3.535407 1.445327 18 H 4.880823 2.708850 1.748475 4.304718 2.435904 19 H 5.897077 5.419774 4.304719 1.748475 2.435904 16 17 18 19 16 O 0.000000 17 O 2.490096 0.000000 18 H 3.282289 2.781357 0.000000 19 H 3.282289 2.781355 4.409038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098260 0.6909121 0.6146203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8201774605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989411070434E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104324 -0.000004842 0.000494846 2 6 0.000104329 0.000005049 0.000494827 3 6 0.000158199 -0.000027733 -0.000109758 4 6 0.000211098 0.000010513 -0.000774794 5 6 0.000211086 -0.000010816 -0.000774728 6 6 0.000158190 0.000027693 -0.000109674 7 6 0.000106565 -0.000072361 0.000894928 8 6 0.000106569 0.000072729 0.000894949 9 1 0.000012798 -0.000002402 -0.000009983 10 1 0.000011146 -0.000003683 -0.000111335 11 1 0.000011146 0.000003637 -0.000111326 12 1 0.000012797 0.000002398 -0.000009970 13 1 0.000017462 -0.000052528 0.000114879 14 1 0.000017460 0.000052578 0.000114868 15 16 -0.000376702 0.000000021 0.000135180 16 8 0.000794900 -0.000000187 -0.001145485 17 8 -0.001695895 -0.000000104 -0.000205951 18 1 0.000017262 0.000044991 0.000109252 19 1 0.000017265 -0.000044954 0.000109276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695895 RMS 0.000388913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010051271 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14086 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722527 -0.710791 -0.241420 2 6 0 0.722527 0.710695 -0.241699 3 6 0 1.921204 1.410533 -0.140862 4 6 0 3.124345 0.697584 -0.025186 5 6 0 3.124345 -0.697595 -0.024914 6 6 0 1.921205 -1.410589 -0.140311 7 6 0 -0.631227 -1.336538 -0.285027 8 6 0 -0.631226 1.336425 -0.285557 9 1 0 1.927464 2.498837 -0.138935 10 1 0 4.063140 1.242154 0.069893 11 1 0 4.063140 -1.242127 0.070375 12 1 0 1.927464 -2.498892 -0.137959 13 1 0 -0.855914 -1.764418 -1.282803 14 1 0 -0.855912 1.763908 -1.283504 15 16 0 -1.726796 0.000030 0.150441 16 8 0 -2.878994 -0.000144 -0.723130 17 8 0 -1.934199 0.000315 1.580843 18 1 0 -0.713553 -2.199900 0.404688 19 1 0 -0.713555 2.200062 0.403814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421486 0.000000 3 C 2.438638 1.391678 0.000000 4 C 2.792671 2.411593 1.403291 0.000000 5 C 2.411593 2.792671 2.430061 1.395179 0.000000 6 C 1.391678 2.438638 2.821122 2.430061 1.403291 7 C 1.492015 2.454728 3.752610 4.278959 3.818406 8 C 2.454728 1.492015 2.557603 3.818407 4.278959 9 H 3.429881 2.158677 1.088324 2.165635 3.415070 10 H 3.882088 3.396945 2.158855 1.089464 2.157070 11 H 3.396945 3.882088 3.416009 2.157070 1.089464 12 H 2.158677 3.429881 3.909431 3.415070 2.165635 13 H 2.164737 3.114732 4.369980 4.846186 4.308464 14 H 3.114730 2.164736 3.023719 4.308464 4.846184 15 S 2.580311 2.580310 3.922026 4.904182 4.904183 16 O 3.702433 3.702434 5.036958 6.083916 6.083915 17 O 3.299167 3.299165 4.451642 5.352979 5.352981 18 H 2.167309 3.309337 4.502755 4.828009 4.143784 19 H 3.309338 2.167309 2.803923 4.143785 4.828012 6 7 8 9 10 6 C 0.000000 7 C 2.557603 0.000000 8 C 3.752610 2.672962 0.000000 9 H 3.909431 4.612845 2.814178 0.000000 10 H 3.416009 5.367746 4.708748 2.486759 0.000000 11 H 2.158855 4.708748 5.367746 4.312741 2.484281 12 H 1.088324 2.814178 4.612845 4.997729 4.312741 13 H 3.023718 1.108658 3.264998 5.218330 5.921685 14 H 4.369977 3.264996 1.108658 3.097958 5.128448 15 S 3.922027 1.782223 1.782223 4.436372 5.922223 16 O 5.036957 2.651479 2.651480 5.448690 7.096859 17 O 4.451646 2.639390 2.639389 4.910467 6.308186 18 H 2.803923 1.108097 3.603999 5.417438 5.897171 19 H 4.502758 3.604000 1.108097 2.712715 4.883226 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128448 3.097954 0.000000 14 H 5.921682 5.218326 3.528326 0.000000 15 S 5.922223 4.436373 2.434317 2.434317 0.000000 16 O 7.096858 5.448689 2.742033 2.742035 1.445920 17 O 6.308189 4.910474 3.532343 3.532342 1.445359 18 H 4.883226 2.712718 1.748581 4.310688 2.435364 19 H 5.897174 5.417441 4.310689 1.748581 2.435364 16 17 18 19 16 O 0.000000 17 O 2.490166 0.000000 18 H 3.286340 2.777456 0.000000 19 H 3.286341 2.777455 4.399962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111616 0.6898707 0.6136106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7605965297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991388642221E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099204 -0.000005302 0.000471146 2 6 0.000099209 0.000005497 0.000471130 3 6 0.000146288 -0.000027098 -0.000106282 4 6 0.000191304 0.000010389 -0.000739972 5 6 0.000191294 -0.000010679 -0.000739916 6 6 0.000146281 0.000027059 -0.000106214 7 6 0.000100969 -0.000068353 0.000860319 8 6 0.000100971 0.000068705 0.000860333 9 1 0.000011813 -0.000002351 -0.000009644 10 1 0.000009025 -0.000003653 -0.000106174 11 1 0.000009025 0.000003610 -0.000106166 12 1 0.000011812 0.000002348 -0.000009633 13 1 0.000016654 -0.000049735 0.000112078 14 1 0.000016653 0.000049783 0.000112067 15 16 -0.000350699 0.000000021 0.000129697 16 8 0.000782404 -0.000000182 -0.001085129 17 8 -0.001615437 -0.000000095 -0.000215929 18 1 0.000016615 0.000044852 0.000104133 19 1 0.000016617 -0.000044816 0.000104156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615437 RMS 0.000371694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010621346 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38515 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723658 -0.710715 -0.235026 2 6 0 0.723658 0.710622 -0.235305 3 6 0 1.923102 1.410427 -0.142328 4 6 0 3.127046 0.697600 -0.035238 5 6 0 3.127046 -0.697614 -0.034966 6 6 0 1.923102 -1.410483 -0.141776 7 6 0 -0.629732 -1.337368 -0.273278 8 6 0 -0.629732 1.337260 -0.273808 9 1 0 1.929317 2.498738 -0.140517 10 1 0 4.066511 1.242176 0.052913 11 1 0 4.066511 -1.242156 0.053397 12 1 0 1.929317 -2.498794 -0.139539 13 1 0 -0.853787 -1.773865 -1.267566 14 1 0 -0.853785 1.773362 -1.268270 15 16 0 -1.728353 0.000030 0.151031 16 8 0 -2.871419 -0.000146 -0.734580 17 8 0 -1.950753 0.000314 1.579212 18 1 0 -0.710986 -2.195222 0.423579 19 1 0 -0.710987 2.195391 0.422708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421338 0.000000 3 C 2.438545 1.391774 0.000000 4 C 2.792766 2.411736 1.403237 0.000000 5 C 2.411736 2.792766 2.429989 1.395214 0.000000 6 C 1.391774 2.438545 2.820910 2.429989 1.403237 7 C 1.491919 2.455071 3.752930 4.279152 3.818306 8 C 2.455071 1.491919 2.557264 3.818306 4.279152 9 H 3.429743 2.158693 1.088331 2.165580 3.415020 10 H 3.882185 3.397099 2.158849 1.089462 2.157105 11 H 3.397099 3.882185 3.415949 2.157105 1.089462 12 H 2.158693 3.429743 3.909226 3.415020 2.165580 13 H 2.164431 3.118746 4.372298 4.844977 4.304028 14 H 3.118744 2.164431 3.018372 4.304028 4.844975 15 S 2.581968 2.581967 3.925353 4.908788 4.908789 16 O 3.698519 3.698520 5.032684 6.079269 6.079269 17 O 3.309002 3.309000 4.467535 5.373705 5.373706 18 H 2.166962 3.307002 4.501041 4.827983 4.145309 19 H 3.307004 2.166962 2.806039 4.145310 4.827985 6 7 8 9 10 6 C 0.000000 7 C 2.557264 0.000000 8 C 3.752930 2.674629 0.000000 9 H 3.909226 4.613249 2.813455 0.000000 10 H 3.415949 5.367974 4.708554 2.486757 0.000000 11 H 2.158849 4.708554 5.367974 4.312712 2.484332 12 H 1.088331 2.813455 4.613249 4.997532 4.312712 13 H 3.018371 1.108756 3.273661 5.222169 5.920262 14 H 4.372295 3.273660 1.108756 3.089281 5.122206 15 S 3.925354 1.782033 1.782033 4.439267 5.927310 16 O 5.032683 2.650684 2.650684 5.444667 7.092135 17 O 4.467538 2.639357 2.639356 4.924889 6.330819 18 H 2.806040 1.108208 3.601581 5.415041 5.897251 19 H 4.501044 3.601581 1.108208 2.716698 4.885678 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122206 3.089278 0.000000 14 H 5.920259 5.222165 3.547227 0.000000 15 S 5.927310 4.439268 2.433924 2.433924 0.000000 16 O 7.092134 5.444666 2.738794 2.738795 1.445997 17 O 6.330822 4.924895 3.529191 3.529191 1.445394 18 H 4.885678 2.716700 1.748687 4.316527 2.434841 19 H 5.897254 5.415043 4.316528 1.748687 2.434841 16 17 18 19 16 O 0.000000 17 O 2.490232 0.000000 18 H 3.290465 2.773606 0.000000 19 H 3.290466 2.773605 4.390613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124325 0.6888674 0.6126379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7031302757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993278815681E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094202 -0.000005751 0.000448104 2 6 0.000094205 0.000005936 0.000448090 3 6 0.000134920 -0.000026483 -0.000102732 4 6 0.000172613 0.000010266 -0.000705886 5 6 0.000172606 -0.000010543 -0.000705840 6 6 0.000134915 0.000026445 -0.000102680 7 6 0.000095493 -0.000064425 0.000825971 8 6 0.000095496 0.000064760 0.000825978 9 1 0.000010875 -0.000002302 -0.000009300 10 1 0.000007033 -0.000003624 -0.000101134 11 1 0.000007034 0.000003583 -0.000101128 12 1 0.000010874 0.000002299 -0.000009292 13 1 0.000015885 -0.000046942 0.000109248 14 1 0.000015884 0.000046988 0.000109237 15 16 -0.000326019 0.000000021 0.000124255 16 8 0.000768674 -0.000000176 -0.001026261 17 8 -0.001536627 -0.000000087 -0.000224715 18 1 0.000015967 0.000044660 0.000099031 19 1 0.000015969 -0.000044625 0.000099053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536627 RMS 0.000354843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011236436 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62944 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724775 -0.710642 -0.228658 2 6 0 0.724775 0.710551 -0.228938 3 6 0 1.924929 1.410323 -0.143811 4 6 0 3.129612 0.697615 -0.045277 5 6 0 3.129612 -0.697634 -0.045004 6 6 0 1.924929 -1.410380 -0.143258 7 6 0 -0.628245 -1.338181 -0.261470 8 6 0 -0.628244 1.338077 -0.262000 9 1 0 1.931100 2.498642 -0.142114 10 1 0 4.069693 1.242197 0.035974 11 1 0 4.069693 -1.242184 0.036460 12 1 0 1.931100 -2.498698 -0.141134 13 1 0 -0.851701 -1.783336 -1.252155 14 1 0 -0.851699 1.782839 -1.252861 15 16 0 -1.729850 0.000030 0.151620 16 8 0 -2.863643 -0.000148 -0.745948 17 8 0 -1.967247 0.000313 1.577421 18 1 0 -0.708410 -2.190406 0.442553 19 1 0 -0.708411 2.190582 0.441685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421193 0.000000 3 C 2.438455 1.391869 0.000000 4 C 2.792858 2.411875 1.403183 0.000000 5 C 2.411875 2.792858 2.429919 1.395249 0.000000 6 C 1.391869 2.438455 2.820704 2.429919 1.403183 7 C 1.491826 2.455407 3.753241 4.279333 3.818199 8 C 2.455407 1.491826 2.556929 3.818199 4.279333 9 H 3.429608 2.158709 1.088337 2.165527 3.414973 10 H 3.882279 3.397249 2.158842 1.089460 2.157140 11 H 3.397249 3.882279 3.415890 2.157140 1.089460 12 H 2.158709 3.429608 3.909027 3.414973 2.165527 13 H 2.164138 3.122774 4.374649 4.843813 4.299629 14 H 3.122773 2.164138 3.013043 4.299629 4.843811 15 S 2.583573 2.583573 3.928565 4.913224 4.913224 16 O 3.694473 3.694474 5.028163 6.074283 6.074283 17 O 3.318790 3.318788 4.483281 5.394197 5.394198 18 H 2.166621 3.304614 4.499284 4.827946 4.146866 19 H 3.304615 2.166622 2.808218 4.146867 4.827948 6 7 8 9 10 6 C 0.000000 7 C 2.556929 0.000000 8 C 3.753241 2.676258 0.000000 9 H 3.909027 4.613642 2.812743 0.000000 10 H 3.415890 5.368188 4.708354 2.486755 0.000000 11 H 2.158842 4.708354 5.368188 4.312684 2.484381 12 H 1.088337 2.812743 4.613642 4.997340 4.312684 13 H 3.013042 1.108851 3.282310 5.226040 5.918888 14 H 4.374647 3.282309 1.108851 3.080601 5.116004 15 S 3.928565 1.781849 1.781849 4.442059 5.932205 16 O 5.028162 2.649916 2.649917 5.440416 7.087028 17 O 4.483284 2.639321 2.639321 4.939186 6.353187 18 H 2.808219 1.108316 3.599030 5.412580 5.897317 19 H 4.499286 3.599031 1.108316 2.720797 4.888181 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.116003 3.080598 0.000000 14 H 5.918886 5.226037 3.566175 0.000000 15 S 5.932205 4.442061 2.433541 2.433542 0.000000 16 O 7.087028 5.440414 2.735675 2.735676 1.446069 17 O 6.353189 4.939190 3.525954 3.525953 1.445430 18 H 4.888181 2.720799 1.748792 4.322227 2.434337 19 H 5.897319 5.412582 4.322227 1.748792 2.434337 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 3.294662 2.769810 0.000000 19 H 3.294662 2.769810 4.380989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136403 0.6879021 0.6117021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6477788972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000209 0.000000 0.000360 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995083326823E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089332 -0.000006209 0.000425705 2 6 0.000089334 0.000006382 0.000425687 3 6 0.000124070 -0.000025888 -0.000099115 4 6 0.000155001 0.000010131 -0.000672516 5 6 0.000154998 -0.000010394 -0.000672491 6 6 0.000124066 0.000025850 -0.000099083 7 6 0.000090137 -0.000060573 0.000791898 8 6 0.000090140 0.000060893 0.000791896 9 1 0.000009982 -0.000002255 -0.000008951 10 1 0.000005166 -0.000003596 -0.000096212 11 1 0.000005167 0.000003557 -0.000096212 12 1 0.000009982 0.000002252 -0.000008949 13 1 0.000015154 -0.000044157 0.000106390 14 1 0.000015154 0.000044198 0.000106377 15 16 -0.000302643 0.000000019 0.000118829 16 8 0.000753780 -0.000000173 -0.000968848 17 8 -0.001459465 -0.000000073 -0.000232327 18 1 0.000015321 0.000044414 0.000093951 19 1 0.000015323 -0.000044378 0.000093969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459465 RMS 0.000338351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011901884 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87373 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725876 -0.710570 -0.222317 2 6 0 0.725876 0.710482 -0.222597 3 6 0 1.926686 1.410223 -0.145309 4 6 0 3.132042 0.697630 -0.055302 5 6 0 3.132042 -0.697653 -0.055029 6 6 0 1.926686 -1.410281 -0.144756 7 6 0 -0.626765 -1.338973 -0.249607 8 6 0 -0.626765 1.338875 -0.250137 9 1 0 1.932811 2.498548 -0.143724 10 1 0 4.072687 1.242217 0.019078 11 1 0 4.072687 -1.242210 0.019564 12 1 0 1.932811 -2.498605 -0.142744 13 1 0 -0.849654 -1.792825 -1.236569 14 1 0 -0.849653 1.792335 -1.237279 15 16 0 -1.731289 0.000030 0.152208 16 8 0 -2.855667 -0.000150 -0.757234 17 8 0 -1.983680 0.000313 1.575471 18 1 0 -0.705828 -2.185452 0.461606 19 1 0 -0.705828 2.185635 0.460740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421052 0.000000 3 C 2.438368 1.391961 0.000000 4 C 2.792948 2.412009 1.403129 0.000000 5 C 2.412009 2.792948 2.429851 1.395283 0.000000 6 C 1.391961 2.438368 2.820504 2.429851 1.403130 7 C 1.491735 2.455735 3.753541 4.279502 3.818087 8 C 2.455735 1.491735 2.556598 3.818087 4.279503 9 H 3.429476 2.158725 1.088344 2.165474 3.414927 10 H 3.882370 3.397395 2.158835 1.089459 2.157174 11 H 3.397395 3.882370 3.415832 2.157174 1.089459 12 H 2.158725 3.429476 3.908834 3.414927 2.165474 13 H 2.163857 3.126816 4.377034 4.842692 4.295270 14 H 3.126815 2.163857 3.007735 4.295270 4.842690 15 S 2.585127 2.585126 3.931659 4.917489 4.917489 16 O 3.690296 3.690296 5.023396 6.068959 6.068959 17 O 3.328526 3.328525 4.498877 5.414452 5.414453 18 H 2.166288 3.302172 4.497483 4.827898 4.148458 19 H 3.302173 2.166288 2.810461 4.148458 4.827900 6 7 8 9 10 6 C 0.000000 7 C 2.556598 0.000000 8 C 3.753541 2.677848 0.000000 9 H 3.908834 4.614023 2.812044 0.000000 10 H 3.415832 5.368388 4.708149 2.486754 0.000000 11 H 2.158835 4.708149 5.368388 4.312657 2.484427 12 H 1.088344 2.812044 4.614023 4.997154 4.312657 13 H 3.007734 1.108943 3.290937 5.229943 5.917565 14 H 4.377032 3.290937 1.108943 3.071922 5.109843 15 S 3.931659 1.781673 1.781673 4.444749 5.936909 16 O 5.023395 2.649176 2.649177 5.435936 7.081541 17 O 4.498879 2.639283 2.639282 4.953354 6.375286 18 H 2.810462 1.108422 3.596346 5.410055 5.897368 19 H 4.497484 3.596346 1.108422 2.725015 4.890738 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109843 3.071919 0.000000 14 H 5.917563 5.229940 3.585160 0.000000 15 S 5.936909 4.444750 2.433169 2.433169 0.000000 16 O 7.081541 5.435935 2.732679 2.732679 1.446137 17 O 6.375288 4.953358 3.522630 3.522630 1.445468 18 H 4.890737 2.725017 1.748896 4.327780 2.433850 19 H 5.897370 5.410057 4.327781 1.748896 2.433850 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 3.298927 2.766074 0.000000 19 H 3.298927 2.766074 4.371086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147867 0.6869747 0.6108029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5945435602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000203 0.000000 0.000366 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996803875395E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084554 -0.000006595 0.000403901 2 6 0.000084556 0.000006759 0.000403898 3 6 0.000113795 -0.000025313 -0.000095438 4 6 0.000138396 0.000010049 -0.000639883 5 6 0.000138390 -0.000010301 -0.000639845 6 6 0.000113794 0.000025277 -0.000095409 7 6 0.000084918 -0.000056845 0.000758100 8 6 0.000084918 0.000057149 0.000758096 9 1 0.000009136 -0.000002209 -0.000008602 10 1 0.000003421 -0.000003568 -0.000091412 11 1 0.000003421 0.000003532 -0.000091406 12 1 0.000009135 0.000002205 -0.000008595 13 1 0.000014483 -0.000041369 0.000103501 14 1 0.000014482 0.000041415 0.000103489 15 16 -0.000280513 0.000000022 0.000113441 16 8 0.000737712 -0.000000163 -0.000912936 17 8 -0.001383950 -0.000000075 -0.000238713 18 1 0.000014676 0.000044109 0.000088895 19 1 0.000014676 -0.000044078 0.000088917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383950 RMS 0.000322212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012617316 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11801 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726961 -0.710500 -0.216001 2 6 0 0.726961 0.710414 -0.216280 3 6 0 1.928372 1.410126 -0.146822 4 6 0 3.134338 0.697646 -0.065314 5 6 0 3.134337 -0.697672 -0.065040 6 6 0 1.928372 -1.410184 -0.146268 7 6 0 -0.625293 -1.339745 -0.237689 8 6 0 -0.625293 1.339651 -0.238219 9 1 0 1.934451 2.498458 -0.145349 10 1 0 4.075495 1.242236 0.002222 11 1 0 4.075495 -1.242236 0.002709 12 1 0 1.934450 -2.498516 -0.144368 13 1 0 -0.847646 -1.802327 -1.220810 14 1 0 -0.847645 1.801844 -1.221524 15 16 0 -1.732668 0.000030 0.152796 16 8 0 -2.847492 -0.000152 -0.768433 17 8 0 -2.000047 0.000312 1.573360 18 1 0 -0.703240 -2.180357 0.480730 19 1 0 -0.703240 2.180548 0.479867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420914 0.000000 3 C 2.438284 1.392052 0.000000 4 C 2.793035 2.412139 1.403077 0.000000 5 C 2.412139 2.793035 2.429785 1.395318 0.000000 6 C 1.392052 2.438284 2.820310 2.429785 1.403077 7 C 1.491647 2.456054 3.753832 4.279661 3.817969 8 C 2.456054 1.491647 2.556272 3.817969 4.279661 9 H 3.429349 2.158741 1.088350 2.165424 3.414883 10 H 3.882458 3.397537 2.158828 1.089457 2.157208 11 H 3.397537 3.882458 3.415775 2.157208 1.089457 12 H 2.158741 3.429349 3.908647 3.414883 2.165424 13 H 2.163589 3.130869 4.379450 4.841615 4.290951 14 H 3.130868 2.163589 3.002449 4.290951 4.841613 15 S 2.586627 2.586627 3.934635 4.921583 4.921583 16 O 3.685985 3.685986 5.018382 6.063298 6.063298 17 O 3.338208 3.338208 4.514319 5.434467 5.434468 18 H 2.165961 3.299675 4.495639 4.827842 4.150087 19 H 3.299676 2.165961 2.812769 4.150087 4.827844 6 7 8 9 10 6 C 0.000000 7 C 2.556272 0.000000 8 C 3.753832 2.679396 0.000000 9 H 3.908647 4.614392 2.811360 0.000000 10 H 3.415775 5.368574 4.707941 2.486753 0.000000 11 H 2.158828 4.707941 5.368574 4.312631 2.484472 12 H 1.088350 2.811360 4.614392 4.996974 4.312631 13 H 3.002448 1.109032 3.299539 5.233874 5.916290 14 H 4.379448 3.299538 1.109032 3.063247 5.103726 15 S 3.934635 1.781504 1.781504 4.447335 5.941422 16 O 5.018381 2.648465 2.648465 5.431230 7.075675 17 O 4.514321 2.639242 2.639241 4.967390 6.397113 18 H 2.812770 1.108526 3.593525 5.407466 5.897408 19 H 4.495640 3.593525 1.108526 2.729354 4.893351 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103726 3.063245 0.000000 14 H 5.916289 5.233872 3.604171 0.000000 15 S 5.941423 4.447336 2.432807 2.432807 0.000000 16 O 7.075675 5.431229 2.729810 2.729811 1.446200 17 O 6.397115 4.967393 3.519222 3.519222 1.445508 18 H 4.893350 2.729355 1.748999 4.333179 2.433383 19 H 5.897409 5.407468 4.333180 1.748999 2.433383 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 3.303259 2.762402 0.000000 19 H 3.303259 2.762402 4.360905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158733 0.6860850 0.6099402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5434234435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998442121654E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079946 -0.000007039 0.000382731 2 6 0.000079948 0.000007195 0.000382720 3 6 0.000103973 -0.000024758 -0.000091719 4 6 0.000122835 0.000009906 -0.000607927 5 6 0.000122831 -0.000010145 -0.000607900 6 6 0.000103972 0.000024723 -0.000091694 7 6 0.000079812 -0.000053186 0.000724585 8 6 0.000079813 0.000053478 0.000724582 9 1 0.000008333 -0.000002165 -0.000008248 10 1 0.000001790 -0.000003542 -0.000086722 11 1 0.000001791 0.000003507 -0.000086720 12 1 0.000008333 0.000002162 -0.000008243 13 1 0.000013824 -0.000038605 0.000100583 14 1 0.000013823 0.000038646 0.000100573 15 16 -0.000259553 0.000000020 0.000108104 16 8 0.000720537 -0.000000155 -0.000858476 17 8 -0.001310073 -0.000000070 -0.000243984 18 1 0.000014032 0.000043750 0.000083868 19 1 0.000014034 -0.000043720 0.000083887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310073 RMS 0.000306415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013395780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36230 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728029 -0.710432 -0.209708 2 6 0 0.728029 0.710349 -0.209988 3 6 0 1.929986 1.410032 -0.148350 4 6 0 3.136498 0.697660 -0.075311 5 6 0 3.136498 -0.697691 -0.075037 6 6 0 1.929986 -1.410091 -0.147796 7 6 0 -0.623830 -1.340495 -0.225718 8 6 0 -0.623829 1.340406 -0.226248 9 1 0 1.936018 2.498371 -0.146986 10 1 0 4.078116 1.242254 -0.014593 11 1 0 4.078116 -1.242261 -0.014105 12 1 0 1.936018 -2.498429 -0.146004 13 1 0 -0.845677 -1.811838 -1.204881 14 1 0 -0.845676 1.811361 -1.205598 15 16 0 -1.733988 0.000031 0.153383 16 8 0 -2.839119 -0.000154 -0.779544 17 8 0 -2.016346 0.000311 1.571087 18 1 0 -0.700648 -2.175122 0.499920 19 1 0 -0.700648 2.175320 0.499059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420781 0.000000 3 C 2.438203 1.392141 0.000000 4 C 2.793118 2.412265 1.403025 0.000000 5 C 2.412265 2.793118 2.429721 1.395351 0.000000 6 C 1.392141 2.438203 2.820123 2.429721 1.403025 7 C 1.491562 2.456365 3.754112 4.279809 3.817848 8 C 2.456365 1.491562 2.555952 3.817848 4.279809 9 H 3.429225 2.158756 1.088356 2.165374 3.414841 10 H 3.882542 3.397673 2.158820 1.089455 2.157240 11 H 3.397673 3.882542 3.415720 2.157240 1.089455 12 H 2.158756 3.429225 3.908466 3.414841 2.165374 13 H 2.163334 3.134930 4.381895 4.840581 4.286675 14 H 3.134929 2.163334 2.997188 4.286675 4.840580 15 S 2.588073 2.588073 3.937493 4.925507 4.925508 16 O 3.681542 3.681543 5.013122 6.057301 6.057300 17 O 3.347832 3.347832 4.529604 5.454239 5.454240 18 H 2.165642 3.297124 4.493753 4.827780 4.151754 19 H 3.297125 2.165642 2.815144 4.151755 4.827781 6 7 8 9 10 6 C 0.000000 7 C 2.555952 0.000000 8 C 3.754112 2.680900 0.000000 9 H 3.908466 4.614749 2.810691 0.000000 10 H 3.415720 5.368748 4.707730 2.486753 0.000000 11 H 2.158820 4.707730 5.368748 4.312605 2.484515 12 H 1.088356 2.810691 4.614749 4.996800 4.312605 13 H 2.997187 1.109117 3.308108 5.237830 5.915065 14 H 4.381894 3.308107 1.109117 3.054581 5.097656 15 S 3.937493 1.781341 1.781341 4.449817 5.945745 16 O 5.013122 2.647781 2.647781 5.426296 7.069432 17 O 4.529605 2.639199 2.639198 4.981291 6.418666 18 H 2.815144 1.108627 3.590565 5.404815 5.897437 19 H 4.493754 3.590565 1.108627 2.733815 4.896022 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097656 3.054579 0.000000 14 H 5.915064 5.237829 3.623199 0.000000 15 S 5.945746 4.449817 2.432457 2.432457 0.000000 16 O 7.069432 5.426296 2.727072 2.727073 1.446260 17 O 6.418667 4.981293 3.515729 3.515729 1.445549 18 H 4.896022 2.733816 1.749101 4.338418 2.432934 19 H 5.897438 5.404816 4.338418 1.749101 2.432934 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 3.307654 2.758799 0.000000 19 H 3.307654 2.758798 4.350442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169016 0.6852330 0.6091141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4944173912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.999999683544E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075463 -0.000007449 0.000362128 2 6 0.000075465 0.000007595 0.000362121 3 6 0.000094685 -0.000024225 -0.000087934 4 6 0.000108233 0.000009787 -0.000576653 5 6 0.000108230 -0.000010014 -0.000576630 6 6 0.000094684 0.000024191 -0.000087917 7 6 0.000074830 -0.000049641 0.000691359 8 6 0.000074831 0.000049918 0.000691354 9 1 0.000007572 -0.000002123 -0.000007895 10 1 0.000000273 -0.000003515 -0.000082154 11 1 0.000000273 0.000003482 -0.000082151 12 1 0.000007572 0.000002120 -0.000007891 13 1 0.000013194 -0.000035852 0.000097638 14 1 0.000013194 0.000035891 0.000097628 15 16 -0.000239800 0.000000019 0.000102843 16 8 0.000702325 -0.000000147 -0.000805440 17 8 -0.001237810 -0.000000066 -0.000248170 18 1 0.000013392 0.000043335 0.000078873 19 1 0.000013393 -0.000043306 0.000078892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237810 RMS 0.000290953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014239521 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60659 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729080 -0.710366 -0.203440 2 6 0 0.729080 0.710286 -0.203720 3 6 0 1.931527 1.409942 -0.149891 4 6 0 3.138524 0.697675 -0.085294 5 6 0 3.138524 -0.697710 -0.085020 6 6 0 1.931527 -1.410001 -0.149336 7 6 0 -0.622375 -1.341221 -0.213696 8 6 0 -0.622374 1.341137 -0.214226 9 1 0 1.937514 2.498286 -0.148634 10 1 0 4.080552 1.242271 -0.031368 11 1 0 4.080552 -1.242285 -0.030880 12 1 0 1.937513 -2.498345 -0.147651 13 1 0 -0.843744 -1.821351 -1.188783 14 1 0 -0.843743 1.820881 -1.189502 15 16 0 -1.735249 0.000031 0.153968 16 8 0 -2.830550 -0.000156 -0.790566 17 8 0 -2.032573 0.000310 1.568653 18 1 0 -0.698052 -2.169746 0.519169 19 1 0 -0.698052 2.169951 0.518311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420652 0.000000 3 C 2.438125 1.392227 0.000000 4 C 2.793199 2.412386 1.402975 0.000000 5 C 2.412386 2.793199 2.429659 1.395385 0.000000 6 C 1.392227 2.438125 2.819943 2.429659 1.402975 7 C 1.491480 2.456666 3.754382 4.279947 3.817725 8 C 2.456666 1.491480 2.555638 3.817725 4.279947 9 H 3.429106 2.158771 1.088362 2.165327 3.414801 10 H 3.882624 3.397805 2.158812 1.089454 2.157272 11 H 3.397805 3.882624 3.415666 2.157272 1.089454 12 H 2.158771 3.429106 3.908292 3.414801 2.165327 13 H 2.163091 3.138998 4.384368 4.839591 4.282444 14 H 3.138998 2.163091 2.991954 4.282444 4.839590 15 S 2.589464 2.589464 3.940232 4.929262 4.929262 16 O 3.676966 3.676966 5.007616 6.050969 6.050968 17 O 3.357395 3.357395 4.544727 5.473765 5.473766 18 H 2.165331 3.294519 4.491825 4.827711 4.153463 19 H 3.294519 2.165331 2.817587 4.153463 4.827712 6 7 8 9 10 6 C 0.000000 7 C 2.555638 0.000000 8 C 3.754382 2.682358 0.000000 9 H 3.908292 4.615093 2.810040 0.000000 10 H 3.415666 5.368911 4.707519 2.486753 0.000000 11 H 2.158812 4.707519 5.368911 4.312581 2.484556 12 H 1.088362 2.810040 4.615093 4.996632 4.312581 13 H 2.991954 1.109199 3.316639 5.241810 5.913890 14 H 4.384367 3.316639 1.109199 3.045928 5.091636 15 S 3.940232 1.781186 1.781186 4.452195 5.949879 16 O 5.007616 2.647125 2.647125 5.421136 7.062814 17 O 4.544728 2.639154 2.639154 4.995052 6.439941 18 H 2.817587 1.108725 3.587463 5.402101 5.897458 19 H 4.491826 3.587464 1.108725 2.738399 4.898755 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091635 3.045926 0.000000 14 H 5.913889 5.241809 3.642233 0.000000 15 S 5.949879 4.452195 2.432117 2.432117 0.000000 16 O 7.062814 5.421136 2.724468 2.724468 1.446315 17 O 6.439942 4.995054 3.512153 3.512153 1.445592 18 H 4.898755 2.738400 1.749201 4.343488 2.432505 19 H 5.897459 5.402102 4.343489 1.749201 2.432505 16 17 18 19 16 O 0.000000 17 O 2.490518 0.000000 18 H 3.312110 2.755269 0.000000 19 H 3.312110 2.755269 4.339697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178732 0.6844185 0.6083242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4475269335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000184 0.000000 0.000383 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100147813429 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071109 -0.000007840 0.000342102 2 6 0.000071111 0.000007978 0.000342094 3 6 0.000085900 -0.000023713 -0.000084125 4 6 0.000094575 0.000009675 -0.000546053 5 6 0.000094573 -0.000009890 -0.000546035 6 6 0.000085900 0.000023680 -0.000084113 7 6 0.000069975 -0.000046212 0.000658424 8 6 0.000069976 0.000046474 0.000658418 9 1 0.000006855 -0.000002083 -0.000007537 10 1 -0.000001140 -0.000003491 -0.000077682 11 1 -0.000001140 0.000003459 -0.000077682 12 1 0.000006855 0.000002080 -0.000007535 13 1 0.000012597 -0.000033116 0.000094664 14 1 0.000012597 0.000033154 0.000094654 15 16 -0.000221132 0.000000019 0.000097643 16 8 0.000683044 -0.000000140 -0.000753864 17 8 -0.001167164 -0.000000063 -0.000251219 18 1 0.000012754 0.000042862 0.000073914 19 1 0.000012755 -0.000042834 0.000073932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167164 RMS 0.000275815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015153613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85088 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730113 -0.710303 -0.197194 2 6 0 0.730113 0.710224 -0.197474 3 6 0 1.932996 1.409855 -0.151444 4 6 0 3.140416 0.697689 -0.095263 5 6 0 3.140416 -0.697728 -0.094988 6 6 0 1.932996 -1.409915 -0.150889 7 6 0 -0.620929 -1.341924 -0.201626 8 6 0 -0.620928 1.341844 -0.202156 9 1 0 1.938936 2.498205 -0.150293 10 1 0 4.082805 1.242287 -0.048104 11 1 0 4.082804 -1.242307 -0.047616 12 1 0 1.938936 -2.498265 -0.149310 13 1 0 -0.841848 -1.830863 -1.172517 14 1 0 -0.841847 1.830400 -1.173240 15 16 0 -1.736451 0.000031 0.154552 16 8 0 -2.821785 -0.000158 -0.801495 17 8 0 -2.048726 0.000310 1.566057 18 1 0 -0.695455 -2.164228 0.538472 19 1 0 -0.695455 2.164441 0.537617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420527 0.000000 3 C 2.438050 1.392311 0.000000 4 C 2.793276 2.412502 1.402925 0.000000 5 C 2.412502 2.793276 2.429599 1.395417 0.000000 6 C 1.392311 2.438050 2.819769 2.429599 1.402925 7 C 1.491401 2.456958 3.754641 4.280076 3.817600 8 C 2.456958 1.491401 2.555333 3.817600 4.280076 9 H 3.428991 2.158786 1.088368 2.165281 3.414762 10 H 3.882702 3.397932 2.158804 1.089453 2.157302 11 H 3.397932 3.882702 3.415614 2.157302 1.089453 12 H 2.158786 3.428991 3.908125 3.414762 2.165281 13 H 2.162862 3.143071 4.386867 4.838645 4.278258 14 H 3.143071 2.162862 2.986751 4.278258 4.838644 15 S 2.590799 2.590798 3.942852 4.932846 4.932846 16 O 3.672256 3.672256 5.001864 6.044303 6.044303 17 O 3.366893 3.366893 4.559686 5.493043 5.493043 18 H 2.165028 3.291859 4.489856 4.827639 4.155214 19 H 3.291860 2.165028 2.820100 4.155214 4.827640 6 7 8 9 10 6 C 0.000000 7 C 2.555333 0.000000 8 C 3.754641 2.683768 0.000000 9 H 3.908125 4.615423 2.809407 0.000000 10 H 3.415614 5.369061 4.707308 2.486754 0.000000 11 H 2.158804 4.707308 5.369061 4.312557 2.484595 12 H 1.088368 2.809407 4.615424 4.996470 4.312557 13 H 2.986750 1.109278 3.325128 5.245811 5.912763 14 H 4.386866 3.325128 1.109278 3.037292 5.085666 15 S 3.942852 1.781038 1.781038 4.454468 5.953823 16 O 5.001864 2.646497 2.646497 5.415750 7.055822 17 O 4.559687 2.639109 2.639109 5.008672 6.460936 18 H 2.820100 1.108821 3.584219 5.399324 5.897473 19 H 4.489857 3.584219 1.108821 2.743107 4.901551 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085666 3.037291 0.000000 14 H 5.912762 5.245810 3.661263 0.000000 15 S 5.953823 4.454468 2.431789 2.431789 0.000000 16 O 7.055822 5.415750 2.722001 2.722001 1.446366 17 O 6.460937 5.008673 3.508495 3.508495 1.445635 18 H 4.901551 2.743108 1.749299 4.348384 2.432095 19 H 5.897474 5.399325 4.348384 1.749299 2.432095 16 17 18 19 16 O 0.000000 17 O 2.490566 0.000000 18 H 3.316623 2.751817 0.000000 19 H 3.316623 2.751817 4.328669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187897 0.6836415 0.6075706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4027502583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100287899948 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066898 -0.000008224 0.000322618 2 6 0.000066899 0.000008354 0.000322610 3 6 0.000077594 -0.000023222 -0.000080282 4 6 0.000081834 0.000009557 -0.000516102 5 6 0.000081833 -0.000009761 -0.000516089 6 6 0.000077594 0.000023191 -0.000080275 7 6 0.000065242 -0.000042899 0.000625784 8 6 0.000065242 0.000043148 0.000625775 9 1 0.000006179 -0.000002043 -0.000007177 10 1 -0.000002449 -0.000003467 -0.000073315 11 1 -0.000002449 0.000003437 -0.000073314 12 1 0.000006179 0.000002040 -0.000007176 13 1 0.000012030 -0.000030401 0.000091660 14 1 0.000012029 0.000030438 0.000091650 15 16 -0.000203562 0.000000018 0.000092516 16 8 0.000662770 -0.000000132 -0.000703695 17 8 -0.001098105 -0.000000060 -0.000253193 18 1 0.000012120 0.000042330 0.000068993 19 1 0.000012120 -0.000042304 0.000069010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098105 RMS 0.000260992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016150701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09517 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731127 -0.710241 -0.190969 2 6 0 0.731127 0.710166 -0.191249 3 6 0 1.934391 1.409771 -0.153010 4 6 0 3.142174 0.697703 -0.105217 5 6 0 3.142174 -0.697746 -0.104943 6 6 0 1.934391 -1.409832 -0.152455 7 6 0 -0.619491 -1.342601 -0.189508 8 6 0 -0.619491 1.342526 -0.190039 9 1 0 1.940286 2.498128 -0.151962 10 1 0 4.084873 1.242303 -0.064802 11 1 0 4.084873 -1.242329 -0.064313 12 1 0 1.940286 -2.498188 -0.150978 13 1 0 -0.839987 -1.840367 -1.156087 14 1 0 -0.839987 1.839910 -1.156814 15 16 0 -1.737595 0.000031 0.155133 16 8 0 -2.812827 -0.000160 -0.812330 17 8 0 -2.064802 0.000309 1.563298 18 1 0 -0.692858 -2.158569 0.557822 19 1 0 -0.692858 2.158789 0.556969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420407 0.000000 3 C 2.437978 1.392392 0.000000 4 C 2.793351 2.412613 1.402877 0.000000 5 C 2.412613 2.793351 2.429542 1.395449 0.000000 6 C 1.392392 2.437978 2.819603 2.429542 1.402877 7 C 1.491325 2.457239 3.754890 4.280195 3.817475 8 C 2.457239 1.491325 2.555036 3.817475 4.280195 9 H 3.428880 2.158800 1.088373 2.165236 3.414726 10 H 3.882777 3.398054 2.158796 1.089451 2.157332 11 H 3.398054 3.882777 3.415564 2.157332 1.089451 12 H 2.158800 3.428880 3.907964 3.414726 2.165236 13 H 2.162646 3.147146 4.389389 4.837741 4.274119 14 H 3.147146 2.162646 2.981579 4.274119 4.837740 15 S 2.592077 2.592076 3.945352 4.936261 4.936261 16 O 3.667412 3.667412 4.995867 6.037305 6.037305 17 O 3.376323 3.376322 4.574478 5.512069 5.512069 18 H 2.164734 3.289146 4.487847 4.827565 4.157010 19 H 3.289146 2.164734 2.822682 4.157010 4.827565 6 7 8 9 10 6 C 0.000000 7 C 2.555036 0.000000 8 C 3.754890 2.685127 0.000000 9 H 3.907964 4.615741 2.808794 0.000000 10 H 3.415564 5.369202 4.707098 2.486754 0.000000 11 H 2.158796 4.707098 5.369202 4.312535 2.484632 12 H 1.088373 2.808794 4.615741 4.996316 4.312535 13 H 2.981579 1.109353 3.333568 5.249831 5.911684 14 H 4.389389 3.333568 1.109353 3.028678 5.079751 15 S 3.945352 1.780896 1.780896 4.456636 5.957579 16 O 4.995867 2.645897 2.645897 5.410139 7.048459 17 O 4.574478 2.639064 2.639064 5.022146 6.481649 18 H 2.822683 1.108913 3.580830 5.396486 5.897483 19 H 4.487848 3.580830 1.108913 2.747941 4.904412 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.079751 3.028678 0.000000 14 H 5.911684 5.249830 3.680277 0.000000 15 S 5.957579 4.456636 2.431473 2.431473 0.000000 16 O 7.048459 5.410139 2.719674 2.719674 1.446412 17 O 6.481649 5.022147 3.504756 3.504756 1.445680 18 H 4.904412 2.747942 1.749394 4.353097 2.431704 19 H 5.897484 5.396487 4.353098 1.749394 2.431704 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 3.321191 2.748448 0.000000 19 H 3.321191 2.748448 4.317358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196525 0.6829017 0.6068530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3600865331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100420375417 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062831 -0.000008599 0.000303653 2 6 0.000062831 0.000008720 0.000303647 3 6 0.000069763 -0.000022754 -0.000076411 4 6 0.000069981 0.000009439 -0.000486780 5 6 0.000069980 -0.000009630 -0.000486767 6 6 0.000069763 0.000022724 -0.000076409 7 6 0.000060627 -0.000039710 0.000593436 8 6 0.000060628 0.000039946 0.000593426 9 1 0.000005543 -0.000002006 -0.000006817 10 1 -0.000003659 -0.000003444 -0.000069047 11 1 -0.000003658 0.000003416 -0.000069047 12 1 0.000005543 0.000002003 -0.000006816 13 1 0.000011490 -0.000027709 0.000088628 14 1 0.000011490 0.000027744 0.000088619 15 16 -0.000187055 0.000000017 0.000087464 16 8 0.000641537 -0.000000124 -0.000654911 17 8 -0.001030612 -0.000000057 -0.000254110 18 1 0.000011488 0.000041740 0.000064114 19 1 0.000011489 -0.000041716 0.000064131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030612 RMS 0.000246473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017242816 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33946 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732123 -0.710182 -0.184766 2 6 0 0.732123 0.710109 -0.185046 3 6 0 1.935713 1.409691 -0.154586 4 6 0 3.143798 0.697717 -0.115157 5 6 0 3.143798 -0.697763 -0.114882 6 6 0 1.935713 -1.409753 -0.154031 7 6 0 -0.618064 -1.343251 -0.177346 8 6 0 -0.618063 1.343181 -0.177876 9 1 0 1.941563 2.498053 -0.153641 10 1 0 4.086760 1.242317 -0.081461 11 1 0 4.086760 -1.242350 -0.080972 12 1 0 1.941562 -2.498114 -0.152656 13 1 0 -0.838161 -1.849858 -1.139494 14 1 0 -0.838160 1.849408 -1.140224 15 16 0 -1.738679 0.000031 0.155713 16 8 0 -2.803675 -0.000162 -0.823069 17 8 0 -2.080798 0.000308 1.560376 18 1 0 -0.690262 -2.152768 0.577212 19 1 0 -0.690261 2.152996 0.576362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420292 0.000000 3 C 2.437910 1.392470 0.000000 4 C 2.793422 2.412720 1.402830 0.000000 5 C 2.412720 2.793422 2.429487 1.395480 0.000000 6 C 1.392470 2.437910 2.819444 2.429487 1.402830 7 C 1.491253 2.457509 3.755128 4.280307 3.817350 8 C 2.457509 1.491253 2.554749 3.817350 4.280307 9 H 3.428774 2.158813 1.088378 2.165194 3.414691 10 H 3.882849 3.398171 2.158788 1.089450 2.157360 11 H 3.398171 3.882849 3.415515 2.157360 1.089450 12 H 2.158813 3.428774 3.907810 3.414691 2.165194 13 H 2.162442 3.151221 4.391934 4.836880 4.270029 14 H 3.151221 2.162442 2.976442 4.270029 4.836879 15 S 2.593297 2.593297 3.947731 4.939506 4.939506 16 O 3.662435 3.662435 4.989625 6.029977 6.029977 17 O 3.385681 3.385681 4.589098 5.530841 5.530841 18 H 2.164449 3.286378 4.485798 4.827490 4.158852 19 H 3.286378 2.164449 2.825337 4.158852 4.827490 6 7 8 9 10 6 C 0.000000 7 C 2.554749 0.000000 8 C 3.755128 2.686433 0.000000 9 H 3.907810 4.616045 2.808203 0.000000 10 H 3.415515 5.369332 4.706892 2.486756 0.000000 11 H 2.158788 4.706892 5.369332 4.312513 2.484667 12 H 1.088378 2.808203 4.616045 4.996168 4.312513 13 H 2.976442 1.109424 3.341954 5.253866 5.910654 14 H 4.391933 3.341953 1.109424 3.020091 5.073892 15 S 3.947732 1.780762 1.780762 4.458699 5.961146 16 O 4.989625 2.645325 2.645325 5.404304 7.040727 17 O 4.589098 2.639019 2.639019 5.035471 6.502076 18 H 2.825337 1.109003 3.577294 5.393587 5.897490 19 H 4.485799 3.577294 1.109003 2.752901 4.907341 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073892 3.020090 0.000000 14 H 5.910653 5.253865 3.699267 0.000000 15 S 5.961146 4.458699 2.431169 2.431169 0.000000 16 O 7.040727 5.404304 2.717489 2.717489 1.446455 17 O 6.502076 5.035472 3.500937 3.500937 1.445726 18 H 4.907341 2.752902 1.749488 4.357623 2.431334 19 H 5.897490 5.393588 4.357623 1.749488 2.431334 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 3.325810 2.745167 0.000000 19 H 3.325810 2.745167 4.305764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204630 0.6821991 0.6061715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3195348719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100545382070 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058916 -0.000008984 0.000285189 2 6 0.000058917 0.000009099 0.000285178 3 6 0.000062375 -0.000022308 -0.000072515 4 6 0.000058995 0.000009301 -0.000458056 5 6 0.000058995 -0.000009481 -0.000458056 6 6 0.000062376 0.000022279 -0.000072524 7 6 0.000056127 -0.000036642 0.000561380 8 6 0.000056127 0.000036864 0.000561368 9 1 0.000004947 -0.000001970 -0.000006456 10 1 -0.000004773 -0.000003421 -0.000064876 11 1 -0.000004772 0.000003396 -0.000064879 12 1 0.000004947 0.000001968 -0.000006459 13 1 0.000010977 -0.000025045 0.000085568 14 1 0.000010978 0.000025077 0.000085558 15 16 -0.000171579 0.000000015 0.000082486 16 8 0.000619379 -0.000000120 -0.000607481 17 8 -0.000964658 -0.000000050 -0.000253996 18 1 0.000010863 0.000041093 0.000059279 19 1 0.000010861 -0.000041069 0.000059293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964658 RMS 0.000232247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018451277 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58375 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733098 -0.710126 -0.178582 2 6 0 0.733099 0.710055 -0.178862 3 6 0 1.936960 1.409615 -0.156172 4 6 0 3.145289 0.697730 -0.125082 5 6 0 3.145289 -0.697780 -0.124808 6 6 0 1.936960 -1.409677 -0.155617 7 6 0 -0.616646 -1.343875 -0.165141 8 6 0 -0.616645 1.343810 -0.165671 9 1 0 1.942766 2.497982 -0.155327 10 1 0 4.088465 1.242331 -0.098083 11 1 0 4.088464 -1.242370 -0.097594 12 1 0 1.942765 -2.498044 -0.154343 13 1 0 -0.836368 -1.859332 -1.122740 14 1 0 -0.836368 1.858888 -1.123475 15 16 0 -1.739704 0.000031 0.156290 16 8 0 -2.794333 -0.000164 -0.833709 17 8 0 -2.096711 0.000308 1.557292 18 1 0 -0.687668 -2.146825 0.596637 19 1 0 -0.687668 2.147061 0.595789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420181 0.000000 3 C 2.437845 1.392545 0.000000 4 C 2.793490 2.412822 1.402785 0.000000 5 C 2.412822 2.793490 2.429435 1.395509 0.000000 6 C 1.392545 2.437845 2.819292 2.429435 1.402785 7 C 1.491183 2.457769 3.755355 4.280410 3.817227 8 C 2.457769 1.491183 2.554471 3.817227 4.280410 9 H 3.428672 2.158826 1.088383 2.165153 3.414658 10 H 3.882918 3.398282 2.158780 1.089449 2.157388 11 H 3.398282 3.882918 3.415469 2.157388 1.089449 12 H 2.158826 3.428672 3.907664 3.414658 2.165153 13 H 2.162252 3.155294 4.394499 4.836061 4.265990 14 H 3.155294 2.162252 2.971341 4.265990 4.836060 15 S 2.594459 2.594459 3.949990 4.942582 4.942582 16 O 3.657323 3.657323 4.983139 6.022319 6.022319 17 O 3.394966 3.394966 4.603543 5.549356 5.549356 18 H 2.164173 3.283556 4.483711 4.827415 4.160742 19 H 3.283557 2.164173 2.828064 4.160742 4.827415 6 7 8 9 10 6 C 0.000000 7 C 2.554471 0.000000 8 C 3.755355 2.687684 0.000000 9 H 3.907664 4.616335 2.807634 0.000000 10 H 3.415469 5.369452 4.706690 2.486757 0.000000 11 H 2.158780 4.706690 5.369452 4.312493 2.484701 12 H 1.088383 2.807634 4.616335 4.996026 4.312493 13 H 2.971341 1.109491 3.350280 5.257914 5.909671 14 H 4.394498 3.350279 1.109491 3.011533 5.068091 15 S 3.949990 1.780635 1.780635 4.460656 5.964526 16 O 4.983139 2.644781 2.644781 5.398245 7.032627 17 O 4.603544 2.638976 2.638976 5.048645 6.522215 18 H 2.828064 1.109089 3.573610 5.390628 5.897496 19 H 4.483711 3.573610 1.109089 2.757988 4.910340 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068091 3.011533 0.000000 14 H 5.909670 5.257913 3.718220 0.000000 15 S 5.964526 4.460656 2.430877 2.430877 0.000000 16 O 7.032627 5.398244 2.715450 2.715450 1.446493 17 O 6.522215 5.048645 3.497041 3.497041 1.445773 18 H 4.910340 2.757989 1.749578 4.361953 2.430983 19 H 5.897496 5.390629 4.361954 1.749578 2.430983 16 17 18 19 16 O 0.000000 17 O 2.490695 0.000000 18 H 3.330478 2.741978 0.000000 19 H 3.330478 2.741978 4.293887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212228 0.6815337 0.6055259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2810946050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100663056626 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055123 -0.000009306 0.000267190 2 6 0.000055122 0.000009410 0.000267192 3 6 0.000055499 -0.000021886 -0.000068610 4 6 0.000048813 0.000009216 -0.000429937 5 6 0.000048813 -0.000009385 -0.000429917 6 6 0.000055498 0.000021859 -0.000068606 7 6 0.000051751 -0.000033720 0.000529607 8 6 0.000051750 0.000033929 0.000529596 9 1 0.000004391 -0.000001937 -0.000006100 10 1 -0.000005794 -0.000003400 -0.000060801 11 1 -0.000005795 0.000003376 -0.000060797 12 1 0.000004391 0.000001934 -0.000006095 13 1 0.000010490 -0.000022403 0.000082473 14 1 0.000010488 0.000022441 0.000082467 15 16 -0.000157104 0.000000016 0.000077595 16 8 0.000596306 -0.000000106 -0.000561407 17 8 -0.000900220 -0.000000057 -0.000252843 18 1 0.000010238 0.000040383 0.000054486 19 1 0.000010240 -0.000040364 0.000054507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900220 RMS 0.000218303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019775032 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82804 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734054 -0.710072 -0.172416 2 6 0 0.734055 0.710004 -0.172696 3 6 0 1.938133 1.409543 -0.157768 4 6 0 3.146647 0.697742 -0.134993 5 6 0 3.146647 -0.697796 -0.134718 6 6 0 1.938133 -1.409605 -0.157212 7 6 0 -0.615238 -1.344470 -0.152895 8 6 0 -0.615237 1.344409 -0.153425 9 1 0 1.943895 2.497915 -0.157021 10 1 0 4.089989 1.242343 -0.114670 11 1 0 4.089988 -1.242389 -0.114180 12 1 0 1.943895 -2.497977 -0.156036 13 1 0 -0.834608 -1.868781 -1.105830 14 1 0 -0.834608 1.868345 -1.106567 15 16 0 -1.740671 0.000031 0.156865 16 8 0 -2.784801 -0.000166 -0.844250 17 8 0 -2.112538 0.000307 1.554044 18 1 0 -0.685078 -2.140742 0.616089 19 1 0 -0.685078 2.140985 0.615244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420076 0.000000 3 C 2.437783 1.392617 0.000000 4 C 2.793554 2.412918 1.402742 0.000000 5 C 2.412918 2.793554 2.429385 1.395538 0.000000 6 C 1.392617 2.437783 2.819148 2.429385 1.402742 7 C 1.491117 2.458016 3.755571 4.280505 3.817105 8 C 2.458016 1.491117 2.554205 3.817105 4.280505 9 H 3.428576 2.158839 1.088388 2.165114 3.414627 10 H 3.882982 3.398388 2.158772 1.089448 2.157414 11 H 3.398388 3.882982 3.415424 2.157414 1.089448 12 H 2.158839 3.428576 3.907524 3.414627 2.165114 13 H 2.162076 3.159363 4.397081 4.835283 4.262002 14 H 3.159363 2.162076 2.966279 4.262002 4.835283 15 S 2.595561 2.595561 3.952128 4.945489 4.945489 16 O 3.652078 3.652078 4.976409 6.014333 6.014333 17 O 3.404173 3.404173 4.617811 5.567611 5.567611 18 H 2.163907 3.280682 4.481586 4.827342 4.162682 19 H 3.280682 2.163907 2.830864 4.162682 4.827343 6 7 8 9 10 6 C 0.000000 7 C 2.554205 0.000000 8 C 3.755571 2.688879 0.000000 9 H 3.907524 4.616611 2.807089 0.000000 10 H 3.415424 5.369564 4.706492 2.486759 0.000000 11 H 2.158772 4.706492 5.369564 4.312473 2.484732 12 H 1.088388 2.807089 4.616611 4.995892 4.312473 13 H 2.966279 1.109555 3.358541 5.261973 5.908735 14 H 4.397081 3.358541 1.109555 3.003011 5.062350 15 S 3.952128 1.780515 1.780515 4.462508 5.967718 16 O 4.976409 2.644264 2.644264 5.391963 7.024162 17 O 4.617812 2.638934 2.638934 5.061664 6.542063 18 H 2.830864 1.109172 3.569777 5.387610 5.897502 19 H 4.481586 3.569777 1.109172 2.763203 4.913409 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062350 3.003011 0.000000 14 H 5.908735 5.261973 3.737127 0.000000 15 S 5.967718 4.462508 2.430599 2.430599 0.000000 16 O 7.024162 5.391963 2.713558 2.713559 1.446527 17 O 6.542064 5.061664 3.493068 3.493068 1.445820 18 H 4.913409 2.763203 1.749665 4.366083 2.430653 19 H 5.897502 5.387610 4.366083 1.749665 2.430653 16 17 18 19 16 O 0.000000 17 O 2.490733 0.000000 18 H 3.335190 2.738885 0.000000 19 H 3.335190 2.738885 4.281727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219330 0.6809052 0.6049161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2447638125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100773530017 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051476 -0.000009620 0.000249659 2 6 0.000051477 0.000009722 0.000249641 3 6 0.000049057 -0.000021482 -0.000064681 4 6 0.000039442 0.000009117 -0.000402351 5 6 0.000039441 -0.000009276 -0.000402358 6 6 0.000049059 0.000021457 -0.000064691 7 6 0.000047486 -0.000030931 0.000498117 8 6 0.000047488 0.000031131 0.000498108 9 1 0.000003870 -0.000001904 -0.000005737 10 1 -0.000006728 -0.000003381 -0.000056807 11 1 -0.000006727 0.000003358 -0.000056814 12 1 0.000003871 0.000001902 -0.000005742 13 1 0.000010023 -0.000019803 0.000079351 14 1 0.000010025 0.000019826 0.000079343 15 16 -0.000143590 0.000000012 0.000072777 16 8 0.000572352 -0.000000101 -0.000516636 17 8 -0.000837264 -0.000000049 -0.000250690 18 1 0.000009621 0.000039619 0.000049751 19 1 0.000009620 -0.000039597 0.000049760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837264 RMS 0.000204629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021244807 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07233 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734990 -0.710021 -0.166269 2 6 0 0.734990 0.709955 -0.166549 3 6 0 1.939231 1.409474 -0.159372 4 6 0 3.147872 0.697754 -0.144890 5 6 0 3.147872 -0.697812 -0.144615 6 6 0 1.939231 -1.409537 -0.158816 7 6 0 -0.613840 -1.345035 -0.140609 8 6 0 -0.613839 1.344980 -0.141140 9 1 0 1.944951 2.497851 -0.158721 10 1 0 4.091332 1.242355 -0.131220 11 1 0 4.091332 -1.242407 -0.130731 12 1 0 1.944950 -2.497914 -0.157737 13 1 0 -0.832880 -1.878203 -1.088765 14 1 0 -0.832879 1.877773 -1.089506 15 16 0 -1.741578 0.000031 0.157437 16 8 0 -2.775081 -0.000168 -0.854688 17 8 0 -2.128276 0.000306 1.550633 18 1 0 -0.682494 -2.134518 0.635563 19 1 0 -0.682493 2.134769 0.634720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419976 0.000000 3 C 2.437725 1.392686 0.000000 4 C 2.793615 2.413010 1.402700 0.000000 5 C 2.413010 2.793615 2.429338 1.395566 0.000000 6 C 1.392686 2.437725 2.819011 2.429338 1.402700 7 C 1.491055 2.458252 3.755775 4.280594 3.816987 8 C 2.458252 1.491055 2.553950 3.816987 4.280594 9 H 3.428484 2.158851 1.088392 2.165077 3.414598 10 H 3.883044 3.398489 2.158764 1.089447 2.157439 11 H 3.398489 3.883044 3.415382 2.157439 1.089447 12 H 2.158851 3.428484 3.907392 3.414598 2.165077 13 H 2.161912 3.163426 4.399681 4.834547 4.258066 14 H 3.163425 2.161912 2.961258 4.258066 4.834546 15 S 2.596604 2.596604 3.954144 4.948226 4.948226 16 O 3.646698 3.646699 4.969436 6.006020 6.006020 17 O 3.413300 3.413299 4.631899 5.585604 5.585604 18 H 2.163651 3.277754 4.479424 4.827273 4.164673 19 H 3.277754 2.163651 2.833738 4.164673 4.827274 6 7 8 9 10 6 C 0.000000 7 C 2.553950 0.000000 8 C 3.755775 2.690015 0.000000 9 H 3.907392 4.616873 2.806569 0.000000 10 H 3.415382 5.369666 4.706301 2.486761 0.000000 11 H 2.158764 4.706301 5.369666 4.312455 2.484762 12 H 1.088392 2.806569 4.616873 4.995765 4.312455 13 H 2.961258 1.109615 3.366731 5.266040 5.907845 14 H 4.399680 3.366731 1.109615 2.994528 5.056671 15 S 3.954144 1.780402 1.780402 4.464253 5.970723 16 O 4.969436 2.643774 2.643774 5.385459 7.015333 17 O 4.631899 2.638895 2.638895 5.074525 6.561619 18 H 2.833739 1.109252 3.565794 5.384532 5.897511 19 H 4.479424 3.565794 1.109252 2.768545 4.916551 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056671 2.994527 0.000000 14 H 5.907845 5.266039 3.755976 0.000000 15 S 5.970723 4.464253 2.430333 2.430333 0.000000 16 O 7.015333 5.385459 2.711817 2.711817 1.446556 17 O 6.561619 5.074526 3.489022 3.489022 1.445867 18 H 4.916551 2.768545 1.749749 4.370007 2.430342 19 H 5.897511 5.384533 4.370007 1.749749 2.430342 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.339943 2.735894 0.000000 19 H 3.339943 2.735894 4.269286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225949 0.6803136 0.6043420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2105412858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100876927226 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047985 -0.000009946 0.000232524 2 6 0.000047984 0.000010035 0.000232534 3 6 0.000043036 -0.000021106 -0.000060749 4 6 0.000030859 0.000009006 -0.000375338 5 6 0.000030860 -0.000009154 -0.000375310 6 6 0.000043034 0.000021081 -0.000060742 7 6 0.000043333 -0.000028279 0.000466902 8 6 0.000043332 0.000028462 0.000466892 9 1 0.000003387 -0.000001875 -0.000005385 10 1 -0.000007574 -0.000003360 -0.000052910 11 1 -0.000007575 0.000003340 -0.000052903 12 1 0.000003387 0.000001873 -0.000005379 13 1 0.000009582 -0.000017222 0.000076198 14 1 0.000009580 0.000017262 0.000076193 15 16 -0.000131025 0.000000017 0.000068038 16 8 0.000547552 -0.000000092 -0.000473142 17 8 -0.000775754 -0.000000056 -0.000247551 18 1 0.000009008 0.000038790 0.000045052 19 1 0.000009010 -0.000038776 0.000045076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775754 RMS 0.000191214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022887210 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31662 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735905 -0.709972 -0.160138 2 6 0 0.735905 0.709909 -0.160418 3 6 0 1.940253 1.409409 -0.160984 4 6 0 3.148964 0.697765 -0.154772 5 6 0 3.148964 -0.697827 -0.154496 6 6 0 1.940253 -1.409473 -0.160427 7 6 0 -0.612452 -1.345571 -0.128288 8 6 0 -0.612452 1.345520 -0.128819 9 1 0 1.945932 2.497791 -0.160428 10 1 0 4.092496 1.242365 -0.147737 11 1 0 4.092496 -1.242425 -0.147246 12 1 0 1.945932 -2.497854 -0.159443 13 1 0 -0.831182 -1.887590 -1.071549 14 1 0 -0.831182 1.887168 -1.072293 15 16 0 -1.742427 0.000031 0.158006 16 8 0 -2.765174 -0.000170 -0.865023 17 8 0 -2.143924 0.000305 1.547059 18 1 0 -0.679916 -2.128154 0.655052 19 1 0 -0.679916 2.128412 0.654212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419881 0.000000 3 C 2.437670 1.392751 0.000000 4 C 2.793673 2.413096 1.402661 0.000000 5 C 2.413096 2.793673 2.429294 1.395592 0.000000 6 C 1.392751 2.437670 2.818882 2.429294 1.402661 7 C 1.490996 2.458475 3.755967 4.280675 3.816872 8 C 2.458475 1.490996 2.553707 3.816872 4.280675 9 H 3.428397 2.158862 1.088396 2.165043 3.414571 10 H 3.883102 3.398584 2.158756 1.089446 2.157463 11 H 3.398584 3.883102 3.415342 2.157463 1.089446 12 H 2.158862 3.428397 3.907268 3.414571 2.165043 13 H 2.161762 3.167479 4.402294 4.833850 4.254184 14 H 3.167479 2.161762 2.956280 4.254184 4.833850 15 S 2.597586 2.597586 3.956038 4.950795 4.950795 16 O 3.641186 3.641186 4.962220 5.997382 5.997382 17 O 3.422343 3.422343 4.645803 5.603333 5.603333 18 H 2.163405 3.274773 4.477226 4.827210 4.166717 19 H 3.274773 2.163405 2.836687 4.166716 4.827210 6 7 8 9 10 6 C 0.000000 7 C 2.553707 0.000000 8 C 3.755967 2.691091 0.000000 9 H 3.907268 4.617119 2.806075 0.000000 10 H 3.415342 5.369761 4.706117 2.486763 0.000000 11 H 2.158756 4.706117 5.369761 4.312438 2.484790 12 H 1.088396 2.806075 4.617120 4.995645 4.312438 13 H 2.956280 1.109671 3.374846 5.270111 5.907001 14 H 4.402294 3.374847 1.109671 2.986088 5.051057 15 S 3.956038 1.780296 1.780296 4.465893 5.973542 16 O 4.962220 2.643310 2.643311 5.378734 7.006142 17 O 4.645803 2.638859 2.638859 5.087226 6.580880 18 H 2.836687 1.109328 3.561659 5.381398 5.897524 19 H 4.477226 3.561659 1.109328 2.774015 4.919768 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.051057 2.986088 0.000000 14 H 5.907001 5.270111 3.774759 0.000000 15 S 5.973542 4.465892 2.430080 2.430080 0.000000 16 O 7.006142 5.378734 2.710227 2.710227 1.446582 17 O 6.580880 5.087226 3.484903 3.484903 1.445915 18 H 4.919768 2.774015 1.749829 4.373718 2.430052 19 H 5.897524 5.381398 4.373718 1.749829 2.430052 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.344733 2.733008 0.000000 19 H 3.344733 2.733008 4.256566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232099 0.6797588 0.6038036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1784268972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100973367053 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044598 -0.000010182 0.000215821 2 6 0.000044599 0.000010271 0.000215803 3 6 0.000037524 -0.000020750 -0.000056802 4 6 0.000022990 0.000008968 -0.000348792 5 6 0.000022989 -0.000009105 -0.000348811 6 6 0.000037528 0.000020729 -0.000056810 7 6 0.000039288 -0.000025774 0.000435950 8 6 0.000039288 0.000025949 0.000435941 9 1 0.000002939 -0.000001846 -0.000005023 10 1 -0.000008340 -0.000003344 -0.000049078 11 1 -0.000008339 0.000003323 -0.000049087 12 1 0.000002940 0.000001844 -0.000005029 13 1 0.000009156 -0.000014694 0.000073014 14 1 0.000009158 0.000014713 0.000073009 15 16 -0.000119332 0.000000007 0.000063414 16 8 0.000521871 -0.000000084 -0.000430936 17 8 -0.000715664 -0.000000042 -0.000243433 18 1 0.000008404 0.000037908 0.000040421 19 1 0.000008403 -0.000037890 0.000040427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715664 RMS 0.000178044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024731759 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56091 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736799 -0.709927 -0.154023 2 6 0 0.736799 0.709866 -0.154303 3 6 0 1.941200 1.409348 -0.162601 4 6 0 3.149924 0.697776 -0.164639 5 6 0 3.149924 -0.697841 -0.164364 6 6 0 1.941200 -1.409413 -0.162045 7 6 0 -0.611076 -1.346075 -0.115932 8 6 0 -0.611075 1.346030 -0.116463 9 1 0 1.946840 2.497734 -0.162139 10 1 0 4.093481 1.242375 -0.164219 11 1 0 4.093481 -1.242441 -0.163730 12 1 0 1.946839 -2.497798 -0.161154 13 1 0 -0.829514 -1.896940 -1.054183 14 1 0 -0.829514 1.896523 -1.054932 15 16 0 -1.743217 0.000032 0.158572 16 8 0 -2.755081 -0.000172 -0.875252 17 8 0 -2.159477 0.000305 1.543322 18 1 0 -0.677347 -2.121650 0.674550 19 1 0 -0.677347 2.121917 0.673712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419792 0.000000 3 C 2.437618 1.392813 0.000000 4 C 2.793727 2.413177 1.402623 0.000000 5 C 2.413177 2.793727 2.429252 1.395617 0.000000 6 C 1.392813 2.437618 2.818761 2.429252 1.402623 7 C 1.490940 2.458685 3.756148 4.280749 3.816761 8 C 2.458685 1.490940 2.553478 3.816761 4.280749 9 H 3.428316 2.158873 1.088400 2.165010 3.414545 10 H 3.883156 3.398673 2.158749 1.089445 2.157485 11 H 3.398673 3.883156 3.415304 2.157485 1.089445 12 H 2.158873 3.428316 3.907151 3.414545 2.165010 13 H 2.161626 3.171523 4.404920 4.833194 4.250358 14 H 3.171523 2.161626 2.951347 4.250358 4.833194 15 S 2.598506 2.598506 3.957810 4.953195 4.953195 16 O 3.635540 3.635540 4.954763 5.988421 5.988421 17 O 3.431300 3.431300 4.659520 5.620795 5.620795 18 H 2.163170 3.271741 4.474993 4.827153 4.168814 19 H 3.271741 2.163170 2.839712 4.168814 4.827153 6 7 8 9 10 6 C 0.000000 7 C 2.553478 0.000000 8 C 3.756148 2.692105 0.000000 9 H 3.907151 4.617351 2.805608 0.000000 10 H 3.415304 5.369848 4.705941 2.486765 0.000000 11 H 2.158749 4.705941 5.369848 4.312422 2.484816 12 H 1.088400 2.805608 4.617351 4.995532 4.312422 13 H 2.951347 1.109722 3.382881 5.274186 5.906202 14 H 4.404919 3.382881 1.109722 2.977696 5.045509 15 S 3.957810 1.780197 1.780197 4.467425 5.976174 16 O 4.954763 2.642874 2.642874 5.371790 6.996592 17 O 4.659521 2.638827 2.638827 5.099763 6.599842 18 H 2.839712 1.109400 3.557372 5.378207 5.897542 19 H 4.474993 3.557372 1.109400 2.779611 4.923060 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045509 2.977695 0.000000 14 H 5.906202 5.274186 3.793463 0.000000 15 S 5.976174 4.467426 2.429841 2.429841 0.000000 16 O 6.996592 5.371790 2.708791 2.708791 1.446603 17 O 6.599843 5.099764 3.480714 3.480714 1.445962 18 H 4.923060 2.779612 1.749905 4.377212 2.429783 19 H 5.897542 5.378208 4.377212 1.749905 2.429783 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.349557 2.730232 0.000000 19 H 3.349557 2.730232 4.243567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237790 0.6792408 0.6033007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1484168443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101062961883 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041374 -0.000010439 0.000199461 2 6 0.000041372 0.000010514 0.000199481 3 6 0.000032407 -0.000020419 -0.000052861 4 6 0.000015871 0.000008906 -0.000322776 5 6 0.000015870 -0.000009033 -0.000322750 6 6 0.000032404 0.000020397 -0.000052864 7 6 0.000035337 -0.000023408 0.000405256 8 6 0.000035334 0.000023566 0.000405244 9 1 0.000002526 -0.000001820 -0.000004676 10 1 -0.000009025 -0.000003325 -0.000045339 11 1 -0.000009026 0.000003308 -0.000045333 12 1 0.000002526 0.000001818 -0.000004669 13 1 0.000008755 -0.000012185 0.000069799 14 1 0.000008753 0.000012222 0.000069795 15 16 -0.000108570 0.000000020 0.000058887 16 8 0.000495411 -0.000000078 -0.000389906 17 8 -0.000656931 -0.000000057 -0.000238419 18 1 0.000007805 0.000036962 0.000035824 19 1 0.000007806 -0.000036950 0.000035847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656931 RMS 0.000165111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026833841 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80519 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737671 -0.709884 -0.147922 2 6 0 0.737672 0.709825 -0.148202 3 6 0 1.942071 1.409291 -0.164225 4 6 0 3.150751 0.697786 -0.174493 5 6 0 3.150751 -0.697855 -0.174217 6 6 0 1.942071 -1.409357 -0.163669 7 6 0 -0.609710 -1.346548 -0.103543 8 6 0 -0.609710 1.346507 -0.104074 9 1 0 1.947672 2.497681 -0.163855 10 1 0 4.094288 1.242384 -0.180670 11 1 0 4.094288 -1.242456 -0.180179 12 1 0 1.947672 -2.497746 -0.162869 13 1 0 -0.827876 -1.906244 -1.036674 14 1 0 -0.827875 1.905835 -1.037425 15 16 0 -1.743948 0.000032 0.159134 16 8 0 -2.744806 -0.000174 -0.885373 17 8 0 -2.174933 0.000304 1.539423 18 1 0 -0.674788 -2.115009 0.694049 19 1 0 -0.674788 2.115283 0.693215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419709 0.000000 3 C 2.437570 1.392870 0.000000 4 C 2.793777 2.413253 1.402588 0.000000 5 C 2.413253 2.793777 2.429212 1.395641 0.000000 6 C 1.392870 2.437570 2.818648 2.429212 1.402588 7 C 1.490888 2.458882 3.756317 4.280818 3.816656 8 C 2.458882 1.490888 2.553262 3.816656 4.280818 9 H 3.428240 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398757 2.158742 1.089444 2.157506 11 H 3.398757 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428240 3.907042 3.414521 2.164979 13 H 2.161503 3.175553 4.407556 4.832577 4.246587 14 H 3.175553 2.161503 2.946462 4.246587 4.832577 15 S 2.599365 2.599365 3.959459 4.955426 4.955426 16 O 3.629762 3.629762 4.947066 5.979138 5.979138 17 O 3.440169 3.440169 4.673049 5.637987 5.637987 18 H 2.162946 3.268657 4.472726 4.827104 4.170966 19 H 3.268657 2.162946 2.842811 4.170966 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553262 0.000000 8 C 3.756317 2.693055 0.000000 9 H 3.907042 4.617568 2.805170 0.000000 10 H 3.415268 5.369927 4.705773 2.486767 0.000000 11 H 2.158742 4.705773 5.369927 4.312407 2.484840 12 H 1.088404 2.805170 4.617568 4.995427 4.312407 13 H 2.946462 1.109769 3.390830 5.278261 5.905446 14 H 4.407556 3.390830 1.109769 2.969355 5.040029 15 S 3.959459 1.780105 1.780105 4.468852 5.978621 16 O 4.947066 2.642463 2.642464 5.364627 6.986684 17 O 4.673049 2.638801 2.638801 5.112135 6.618505 18 H 2.842811 1.109469 3.552933 5.374961 5.897568 19 H 4.472726 3.552932 1.109469 2.785336 4.926430 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.040029 2.969355 0.000000 14 H 5.905446 5.278261 3.812080 0.000000 15 S 5.978621 4.468852 2.429616 2.429616 0.000000 16 O 6.986685 5.364627 2.707511 2.707511 1.446620 17 O 6.618505 5.112135 3.476458 3.476458 1.446010 18 H 4.926430 2.785335 1.749977 4.380483 2.429534 19 H 5.897568 5.374961 4.380483 1.749977 2.429534 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 3.354411 2.727570 0.000000 19 H 3.354411 2.727570 4.230292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243034 0.6787593 0.6028334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1205111849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101145817586 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038284 -0.000010661 0.000183489 2 6 0.000038285 0.000010737 0.000183471 3 6 0.000027703 -0.000020109 -0.000048930 4 6 0.000009461 0.000008855 -0.000297171 5 6 0.000009460 -0.000008972 -0.000297189 6 6 0.000027706 0.000020090 -0.000048937 7 6 0.000031499 -0.000021196 0.000374811 8 6 0.000031500 0.000021347 0.000374803 9 1 0.000002147 -0.000001795 -0.000004313 10 1 -0.000009633 -0.000003311 -0.000041656 11 1 -0.000009632 0.000003293 -0.000041665 12 1 0.000002147 0.000001793 -0.000004320 13 1 0.000008369 -0.000009731 0.000066548 14 1 0.000008371 0.000009749 0.000066544 15 16 -0.000098701 0.000000002 0.000054406 16 8 0.000468154 -0.000000066 -0.000350053 17 8 -0.000599537 -0.000000038 -0.000232440 18 1 0.000007209 0.000035961 0.000031298 19 1 0.000007208 -0.000035947 0.000031304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599537 RMS 0.000152401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029239073 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04948 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738522 -0.709844 -0.141834 2 6 0 0.738522 0.709787 -0.142114 3 6 0 1.942866 1.409239 -0.165853 4 6 0 3.151446 0.697795 -0.184332 5 6 0 3.151446 -0.697868 -0.184057 6 6 0 1.942866 -1.409304 -0.165297 7 6 0 -0.608355 -1.346988 -0.091124 8 6 0 -0.608355 1.346952 -0.091656 9 1 0 1.948431 2.497632 -0.165573 10 1 0 4.094917 1.242392 -0.197088 11 1 0 4.094917 -1.242471 -0.196599 12 1 0 1.948430 -2.497697 -0.164589 13 1 0 -0.826265 -1.915500 -1.019021 14 1 0 -0.826264 1.915098 -1.019778 15 16 0 -1.744621 0.000032 0.159693 16 8 0 -2.734348 -0.000176 -0.895385 17 8 0 -2.190290 0.000303 1.535360 18 1 0 -0.672241 -2.108231 0.713546 19 1 0 -0.672240 2.108512 0.712713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419631 0.000000 3 C 2.437525 1.392924 0.000000 4 C 2.793824 2.413323 1.402555 0.000000 5 C 2.413323 2.793824 2.429176 1.395663 0.000000 6 C 1.392924 2.437525 2.818543 2.429176 1.402555 7 C 1.490840 2.459066 3.756474 4.280880 3.816556 8 C 2.459066 1.490840 2.553060 3.816556 4.280880 9 H 3.428169 2.158892 1.088408 2.164951 3.414500 10 H 3.883254 3.398834 2.158735 1.089443 2.157526 11 H 3.398834 3.883254 3.415235 2.157526 1.089443 12 H 2.158892 3.428169 3.906940 3.414500 2.164951 13 H 2.161394 3.179569 4.410201 4.831998 4.242874 14 H 3.179569 2.161394 2.941626 4.242874 4.831998 15 S 2.600162 2.600162 3.960985 4.957489 4.957489 16 O 3.623851 3.623851 4.939129 5.969534 5.969534 17 O 3.448946 3.448946 4.686385 5.654907 5.654908 18 H 2.162733 3.265522 4.470427 4.827064 4.173175 19 H 3.265522 2.162733 2.845987 4.173175 4.827064 6 7 8 9 10 6 C 0.000000 7 C 2.553060 0.000000 8 C 3.756474 2.693940 0.000000 9 H 3.906940 4.617770 2.804761 0.000000 10 H 3.415235 5.369999 4.705615 2.486770 0.000000 11 H 2.158735 4.705616 5.369999 4.312393 2.484862 12 H 1.088408 2.804761 4.617770 4.995329 4.312393 13 H 2.941626 1.109813 3.398689 5.282333 5.904734 14 H 4.410200 3.398688 1.109813 2.961071 5.034618 15 S 3.960985 1.780020 1.780020 4.470171 5.980882 16 O 4.939129 2.642079 2.642079 5.357246 6.976421 17 O 4.686385 2.638780 2.638780 5.124337 6.636866 18 H 2.845987 1.109534 3.548340 5.371661 5.897603 19 H 4.470427 3.548340 1.109534 2.791186 4.929878 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034618 2.961071 0.000000 14 H 5.904734 5.282333 3.830598 0.000000 15 S 5.980882 4.470172 2.429405 2.429405 0.000000 16 O 6.976421 5.357246 2.706387 2.706387 1.446634 17 O 6.636866 5.124338 3.472136 3.472136 1.446057 18 H 4.929878 2.791186 1.750045 4.383526 2.429305 19 H 5.897603 5.371661 4.383527 1.750045 2.429305 16 17 18 19 16 O 0.000000 17 O 2.490887 0.000000 18 H 3.359291 2.725026 0.000000 19 H 3.359291 2.725026 4.216743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247841 0.6783143 0.6024014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0947080470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101222033291 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035371 -0.000010932 0.000167803 2 6 0.000035371 0.000010995 0.000167813 3 6 0.000023345 -0.000019822 -0.000044996 4 6 0.000003775 0.000008750 -0.000272041 5 6 0.000003775 -0.000008858 -0.000272015 6 6 0.000023343 0.000019805 -0.000045002 7 6 0.000027748 -0.000019127 0.000344600 8 6 0.000027748 0.000019260 0.000344595 9 1 0.000001803 -0.000001772 -0.000003965 10 1 -0.000010164 -0.000003294 -0.000038060 11 1 -0.000010166 0.000003280 -0.000038052 12 1 0.000001802 0.000001771 -0.000003960 13 1 0.000008002 -0.000007302 0.000063264 14 1 0.000008002 0.000007336 0.000063261 15 16 -0.000089667 0.000000019 0.000049997 16 8 0.000440104 -0.000000064 -0.000311343 17 8 -0.000543436 -0.000000054 -0.000225538 18 1 0.000006622 0.000034896 0.000026809 19 1 0.000006622 -0.000034887 0.000026830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543436 RMS 0.000139904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032023749 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29377 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739351 -0.709806 -0.135759 2 6 0 0.739351 0.709753 -0.136039 3 6 0 1.943584 1.409190 -0.167485 4 6 0 3.152009 0.697803 -0.194157 5 6 0 3.152009 -0.697881 -0.193881 6 6 0 1.943584 -1.409256 -0.166929 7 6 0 -0.607012 -1.347394 -0.078678 8 6 0 -0.607012 1.347363 -0.079209 9 1 0 1.949115 2.497586 -0.167295 10 1 0 4.095369 1.242399 -0.213477 11 1 0 4.095368 -1.242484 -0.212987 12 1 0 1.949114 -2.497653 -0.166309 13 1 0 -0.824681 -1.924701 -1.001232 14 1 0 -0.824681 1.924307 -1.001991 15 16 0 -1.745234 0.000032 0.160248 16 8 0 -2.723710 -0.000178 -0.905286 17 8 0 -2.205545 0.000302 1.531134 18 1 0 -0.669707 -2.101318 0.733030 19 1 0 -0.669706 2.101607 0.732202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419559 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793867 2.413388 1.402524 0.000000 5 C 2.413388 2.793867 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818446 2.429142 1.402524 7 C 1.490796 2.459235 3.756619 4.280936 3.816462 8 C 2.459235 1.490796 2.552872 3.816462 4.280936 9 H 3.428103 2.158901 1.088411 2.164924 3.414480 10 H 3.883297 3.398906 2.158729 1.089442 2.157544 11 H 3.398906 3.883297 3.415204 2.157544 1.089442 12 H 2.158901 3.428103 3.906847 3.414480 2.164924 13 H 2.161298 3.183568 4.412851 4.831456 4.239218 14 H 3.183568 2.161299 2.936841 4.239218 4.831456 15 S 2.600895 2.600895 3.962388 4.959384 4.959384 16 O 3.617808 3.617808 4.930954 5.959611 5.959611 17 O 3.457629 3.457629 4.699526 5.671554 5.671554 18 H 2.162531 3.262337 4.468096 4.827035 4.175442 19 H 3.262337 2.162531 2.849239 4.175442 4.827035 6 7 8 9 10 6 C 0.000000 7 C 2.552872 0.000000 8 C 3.756619 2.694757 0.000000 9 H 3.906847 4.617956 2.804382 0.000000 10 H 3.415204 5.370064 4.705468 2.486772 0.000000 11 H 2.158729 4.705468 5.370064 4.312380 2.484883 12 H 1.088411 2.804382 4.617956 4.995239 4.312380 13 H 2.936841 1.109851 3.406452 5.286400 5.904064 14 H 4.412852 3.406452 1.109851 2.952847 5.029278 15 S 3.962388 1.779942 1.779942 4.471384 5.982958 16 O 4.930954 2.641719 2.641719 5.349649 6.965804 17 O 4.699526 2.638766 2.638766 5.136369 6.654922 18 H 2.849239 1.109595 3.543595 5.368308 5.897648 19 H 4.468095 3.543595 1.109595 2.797162 4.933405 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029278 2.952848 0.000000 14 H 5.904064 5.286400 3.849008 0.000000 15 S 5.982958 4.471384 2.429208 2.429208 0.000000 16 O 6.965804 5.349649 2.705422 2.705422 1.446643 17 O 6.654922 5.136369 3.467752 3.467752 1.446103 18 H 4.933405 2.797162 1.750108 4.386339 2.429096 19 H 5.897648 5.368307 4.386339 1.750108 2.429096 16 17 18 19 16 O 0.000000 17 O 2.490911 0.000000 18 H 3.364193 2.722605 0.000000 19 H 3.364194 2.722604 4.202924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252221 0.6779059 0.6020049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0710045345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101291701209 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032586 -0.000011158 0.000152452 2 6 0.000032586 0.000011221 0.000152439 3 6 0.000019404 -0.000019559 -0.000041085 4 6 -0.000001245 0.000008672 -0.000247276 5 6 -0.000001246 -0.000008768 -0.000247290 6 6 0.000019406 0.000019543 -0.000041091 7 6 0.000024095 -0.000017206 0.000314607 8 6 0.000024096 0.000017333 0.000314600 9 1 0.000001487 -0.000001752 -0.000003605 10 1 -0.000010627 -0.000003281 -0.000034502 11 1 -0.000010625 0.000003267 -0.000034511 12 1 0.000001488 0.000001750 -0.000003611 13 1 0.000007649 -0.000004931 0.000059944 14 1 0.000007651 0.000004946 0.000059943 15 16 -0.000081509 -0.000000002 0.000045727 16 8 0.000411286 -0.000000051 -0.000273729 17 8 -0.000488559 -0.000000033 -0.000217797 18 1 0.000006040 0.000033777 0.000022390 19 1 0.000006039 -0.000033767 0.000022396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488559 RMS 0.000127612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035292239 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53807 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740158 -0.709772 -0.129694 2 6 0 0.740158 0.709721 -0.129974 3 6 0 1.944226 1.409145 -0.169119 4 6 0 3.152441 0.697811 -0.203967 5 6 0 3.152441 -0.697892 -0.203692 6 6 0 1.944226 -1.409212 -0.168564 7 6 0 -0.605681 -1.347767 -0.066205 8 6 0 -0.605681 1.347741 -0.066737 9 1 0 1.949724 2.497545 -0.169017 10 1 0 4.095643 1.242405 -0.229836 11 1 0 4.095643 -1.242497 -0.229346 12 1 0 1.949723 -2.497612 -0.168032 13 1 0 -0.823124 -1.933844 -0.983308 14 1 0 -0.823123 1.933456 -0.984072 15 16 0 -1.745790 0.000032 0.160799 16 8 0 -2.712893 -0.000180 -0.915074 17 8 0 -2.220695 0.000302 1.526747 18 1 0 -0.667187 -2.094270 0.752500 19 1 0 -0.667187 2.094567 0.751673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437447 1.393021 0.000000 4 C 2.793907 2.413447 1.402496 0.000000 5 C 2.413447 2.793907 2.429112 1.395703 0.000000 6 C 1.393021 2.437447 2.818357 2.429112 1.402496 7 C 1.490755 2.459391 3.756751 4.280987 3.816375 8 C 2.459391 1.490755 2.552700 3.816375 4.280987 9 H 3.428043 2.158909 1.088414 2.164900 3.414461 10 H 3.883337 3.398971 2.158723 1.089441 2.157560 11 H 3.398971 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428043 3.906761 3.414461 2.164900 13 H 2.161217 3.187548 4.415507 4.830952 4.235622 14 H 3.187548 2.161217 2.932110 4.235622 4.830951 15 S 2.601565 2.601565 3.963668 4.961110 4.961110 16 O 3.611635 3.611635 4.922541 5.949371 5.949371 17 O 3.466216 3.466216 4.712470 5.687924 5.687924 18 H 2.162341 3.259102 4.465734 4.827018 4.177766 19 H 3.259102 2.162341 2.852567 4.177766 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552700 0.000000 8 C 3.756751 2.695507 0.000000 9 H 3.906761 4.618126 2.804033 0.000000 10 H 3.415176 5.370123 4.705332 2.486774 0.000000 11 H 2.158723 4.705332 5.370123 4.312368 2.484902 12 H 1.088414 2.804033 4.618126 4.995157 4.312368 13 H 2.932110 1.109886 3.414115 5.290459 5.903435 14 H 4.415507 3.414115 1.109886 2.944688 5.024011 15 S 3.963668 1.779871 1.779871 4.472490 5.984850 16 O 4.922541 2.641384 2.641384 5.341838 6.954836 17 O 4.712470 2.638760 2.638760 5.148226 6.672671 18 H 2.852567 1.109652 3.538696 5.364903 5.897706 19 H 4.465734 3.538696 1.109652 2.803262 4.937012 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.024011 2.944688 0.000000 14 H 5.903435 5.290459 3.867300 0.000000 15 S 5.984850 4.472490 2.429027 2.429027 0.000000 16 O 6.954836 5.341838 2.704615 2.704615 1.446649 17 O 6.672671 5.148227 3.463308 3.463308 1.446149 18 H 4.937012 2.803263 1.750166 4.388915 2.428908 19 H 5.897706 5.364903 4.388915 1.750166 2.428908 16 17 18 19 16 O 0.000000 17 O 2.490933 0.000000 18 H 3.369114 2.720308 0.000000 19 H 3.369114 2.720308 4.188838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256183 0.6775338 0.6016436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0494028109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101354906620 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029938 -0.000011373 0.000137353 2 6 0.000029939 0.000011425 0.000137353 3 6 0.000015853 -0.000019317 -0.000037175 4 6 -0.000005608 0.000008596 -0.000222918 5 6 -0.000005608 -0.000008685 -0.000222898 6 6 0.000015852 0.000019303 -0.000037181 7 6 0.000020537 -0.000015451 0.000284814 8 6 0.000020537 0.000015561 0.000284808 9 1 0.000001208 -0.000001732 -0.000003265 10 1 -0.000011015 -0.000003267 -0.000031022 11 1 -0.000011017 0.000003255 -0.000031018 12 1 0.000001207 0.000001731 -0.000003261 13 1 0.000007312 -0.000002588 0.000056588 14 1 0.000007311 0.000002619 0.000056587 15 16 -0.000074087 0.000000020 0.000041540 16 8 0.000381620 -0.000000051 -0.000237266 17 8 -0.000434912 -0.000000052 -0.000209083 18 1 0.000005467 0.000032595 0.000018012 19 1 0.000005467 -0.000032589 0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434912 RMS 0.000115510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039164772 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78236 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740942 -0.709741 -0.123640 2 6 0 0.740942 0.709692 -0.123920 3 6 0 1.944791 1.409105 -0.170756 4 6 0 3.152741 0.697817 -0.213764 5 6 0 3.152741 -0.697903 -0.213489 6 6 0 1.944791 -1.409172 -0.170200 7 6 0 -0.604362 -1.348104 -0.053709 8 6 0 -0.604362 1.348083 -0.054241 9 1 0 1.950258 2.497507 -0.170741 10 1 0 4.095742 1.242410 -0.246168 11 1 0 4.095741 -1.242508 -0.245677 12 1 0 1.950257 -2.497575 -0.169755 13 1 0 -0.821591 -1.942923 -0.965255 14 1 0 -0.821591 1.942542 -0.966021 15 16 0 -1.746286 0.000032 0.161346 16 8 0 -2.701900 -0.000182 -0.924748 17 8 0 -2.235739 0.000300 1.522197 18 1 0 -0.664684 -2.087091 0.771945 19 1 0 -0.664683 2.087396 0.771122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419434 0.000000 3 C 2.437413 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429084 1.395720 0.000000 6 C 1.393063 2.437413 2.818277 2.429084 1.402470 7 C 1.490718 2.459532 3.756871 4.281032 3.816296 8 C 2.459532 1.490718 2.552543 3.816296 4.281032 9 H 3.427989 2.158916 1.088416 2.164878 3.414445 10 H 3.883373 3.399031 2.158718 1.089441 2.157575 11 H 3.399031 3.883373 3.415150 2.157575 1.089441 12 H 2.158916 3.427989 3.906683 3.414445 2.164878 13 H 2.161149 3.191508 4.418165 4.830483 4.232085 14 H 3.191508 2.161149 2.927434 4.232085 4.830483 15 S 2.602172 2.602172 3.964824 4.962668 4.962668 16 O 3.605331 3.605331 4.913891 5.938815 5.938815 17 O 3.474704 3.474704 4.725214 5.704016 5.704016 18 H 2.162163 3.255819 4.463343 4.827015 4.180150 19 H 3.255819 2.162163 2.855971 4.180150 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552543 0.000000 8 C 3.756871 2.696188 0.000000 9 H 3.906683 4.618280 2.803717 0.000000 10 H 3.415150 5.370175 4.705207 2.486776 0.000000 11 H 2.158718 4.705207 5.370175 4.312357 2.484918 12 H 1.088416 2.803717 4.618280 4.995082 4.312357 13 H 2.927434 1.109916 3.421674 5.294508 5.902846 14 H 4.418166 3.421674 1.109916 2.936597 5.018818 15 S 3.964824 1.779807 1.779807 4.473489 5.986556 16 O 4.913892 2.641074 2.641074 5.333812 6.943518 17 O 4.725214 2.638762 2.638762 5.159908 6.690111 18 H 2.855971 1.109705 3.533645 5.361448 5.897778 19 H 4.463343 3.533645 1.109705 2.809487 4.940701 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018818 2.936597 0.000000 14 H 5.902846 5.294509 3.885465 0.000000 15 S 5.986556 4.473489 2.428861 2.428861 0.000000 16 O 6.943518 5.333812 2.703968 2.703968 1.446651 17 O 6.690111 5.159908 3.458807 3.458807 1.446194 18 H 4.940701 2.809487 1.750219 4.391252 2.428740 19 H 5.897778 5.361448 4.391252 1.750220 2.428740 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.374049 2.718142 0.000000 19 H 3.374049 2.718142 4.174487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259736 0.6771980 0.6013176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0298998887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101411727557 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027427 -0.000011576 0.000122501 2 6 0.000027428 0.000011626 0.000122492 3 6 0.000012675 -0.000019101 -0.000033273 4 6 -0.000009326 0.000008526 -0.000198876 5 6 -0.000009326 -0.000008603 -0.000198890 6 6 0.000012677 0.000019088 -0.000033282 7 6 0.000017071 -0.000013847 0.000255209 8 6 0.000017071 0.000013948 0.000255205 9 1 0.000000958 -0.000001715 -0.000002909 10 1 -0.000011337 -0.000003256 -0.000027584 11 1 -0.000011335 0.000003245 -0.000027589 12 1 0.000000959 0.000001714 -0.000002914 13 1 0.000006985 -0.000000307 0.000053195 14 1 0.000006987 0.000000320 0.000053195 15 16 -0.000067434 -0.000000004 0.000037423 16 8 0.000351157 -0.000000036 -0.000201863 17 8 -0.000382439 -0.000000028 -0.000199449 18 1 0.000004901 0.000031358 0.000013702 19 1 0.000004900 -0.000031351 0.000013707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382439 RMS 0.000103596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043853259 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02665 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741704 -0.709713 -0.117594 2 6 0 0.741704 0.709667 -0.117873 3 6 0 1.945279 1.409068 -0.172393 4 6 0 3.152909 0.697823 -0.223547 5 6 0 3.152909 -0.697912 -0.223272 6 6 0 1.945279 -1.409137 -0.171838 7 6 0 -0.603055 -1.348407 -0.041191 8 6 0 -0.603054 1.348391 -0.041723 9 1 0 1.950718 2.497473 -0.172464 10 1 0 4.095664 1.242414 -0.262472 11 1 0 4.095663 -1.242519 -0.261982 12 1 0 1.950717 -2.497542 -0.171479 13 1 0 -0.820084 -1.951933 -0.947075 14 1 0 -0.820083 1.951559 -0.947845 15 16 0 -1.746724 0.000032 0.161889 16 8 0 -2.690732 -0.000184 -0.934306 17 8 0 -2.250672 0.000300 1.517486 18 1 0 -0.662199 -2.079782 0.791362 19 1 0 -0.662198 2.080095 0.790541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419380 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793975 2.413549 1.402447 0.000000 5 C 2.413549 2.793975 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818205 2.429059 1.402447 7 C 1.490685 2.459659 3.756979 4.281072 3.816223 8 C 2.459659 1.490685 2.552403 3.816223 4.281072 9 H 3.427940 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399084 2.158713 1.089440 2.157589 11 H 3.399084 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427940 3.906614 3.414430 2.164859 13 H 2.161094 3.195445 4.420825 4.830049 4.228608 14 H 3.195445 2.161094 2.922815 4.228608 4.830049 15 S 2.602714 2.602714 3.965856 4.964059 4.964059 16 O 3.598898 3.598898 4.905007 5.927945 5.927945 17 O 3.483090 3.483090 4.737755 5.719827 5.719827 18 H 2.161997 3.252488 4.460924 4.827027 4.182594 19 H 3.252488 2.161997 2.859451 4.182595 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552403 0.000000 8 C 3.756979 2.696798 0.000000 9 H 3.906614 4.618418 2.803433 0.000000 10 H 3.415127 5.370221 4.705094 2.486778 0.000000 11 H 2.158713 4.705094 5.370221 4.312348 2.484933 12 H 1.088419 2.803433 4.618418 4.995015 4.312348 13 H 2.922815 1.109942 3.429125 5.298545 5.902297 14 H 4.420824 3.429125 1.109942 2.928579 5.013700 15 S 3.965856 1.779750 1.779750 4.474380 5.988079 16 O 4.905007 2.640786 2.640786 5.325575 6.931852 17 O 4.737755 2.638774 2.638773 5.171410 6.707240 18 H 2.859451 1.109754 3.528442 5.357944 5.897865 19 H 4.460924 3.528442 1.109754 2.815833 4.944471 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013700 2.928579 0.000000 14 H 5.902297 5.298545 3.903492 0.000000 15 S 5.988079 4.474380 2.428710 2.428710 0.000000 16 O 6.931852 5.325575 2.703481 2.703481 1.446649 17 O 6.707240 5.171410 3.454252 3.454252 1.446238 18 H 4.944471 2.815833 1.750268 4.393345 2.428592 19 H 5.897865 5.357944 4.393346 1.750268 2.428592 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 3.378995 2.716108 0.000000 19 H 3.378994 2.716108 4.159877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262886 0.6768985 0.6010267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0124941762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101462234828 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025049 -0.000011758 0.000107870 2 6 0.000025048 0.000011798 0.000107866 3 6 0.000009884 -0.000018904 -0.000029397 4 6 -0.000012415 0.000008457 -0.000175181 5 6 -0.000012415 -0.000008527 -0.000175162 6 6 0.000009881 0.000018893 -0.000029400 7 6 0.000013691 -0.000012400 0.000225775 8 6 0.000013689 0.000012488 0.000225767 9 1 0.000000740 -0.000001699 -0.000002568 10 1 -0.000011589 -0.000003245 -0.000024201 11 1 -0.000011591 0.000003236 -0.000024199 12 1 0.000000738 0.000001698 -0.000002564 13 1 0.000006672 0.000001943 0.000049764 14 1 0.000006671 -0.000001917 0.000049764 15 16 -0.000061556 0.000000018 0.000033389 16 8 0.000319901 -0.000000037 -0.000167487 17 8 -0.000331084 -0.000000047 -0.000188917 18 1 0.000004343 0.000030057 0.000009432 19 1 0.000004344 -0.000030054 0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331084 RMS 0.000091866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049648949 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27094 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742443 -0.709688 -0.111555 2 6 0 0.742443 0.709644 -0.111835 3 6 0 1.945690 1.409036 -0.174031 4 6 0 3.152946 0.697828 -0.233317 5 6 0 3.152946 -0.697921 -0.233041 6 6 0 1.945690 -1.409105 -0.173475 7 6 0 -0.601760 -1.348674 -0.028655 8 6 0 -0.601760 1.348662 -0.029187 9 1 0 1.951103 2.497443 -0.174187 10 1 0 4.095410 1.242418 -0.278751 11 1 0 4.095409 -1.242529 -0.278260 12 1 0 1.951102 -2.497512 -0.173201 13 1 0 -0.818599 -1.960869 -0.928774 14 1 0 -0.818599 1.960503 -0.929547 15 16 0 -1.747103 0.000032 0.162428 16 8 0 -2.679390 -0.000186 -0.943746 17 8 0 -2.265493 0.000299 1.512613 18 1 0 -0.659734 -2.072346 0.810744 19 1 0 -0.659733 2.072666 0.809926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419333 0.000000 3 C 2.437355 1.393133 0.000000 4 C 2.794004 2.413591 1.402426 0.000000 5 C 2.413591 2.794004 2.429037 1.395750 0.000000 6 C 1.393133 2.437355 2.818142 2.429037 1.402426 7 C 1.490656 2.459771 3.757073 4.281107 3.816159 8 C 2.459771 1.490656 2.552278 3.816159 4.281107 9 H 3.427897 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399131 2.158709 1.089440 2.157601 11 H 3.399131 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906552 3.414417 2.164841 13 H 2.161054 3.199357 4.423482 4.829649 4.225193 14 H 3.199357 2.161054 2.918255 4.225193 4.829649 15 S 2.603192 2.603192 3.966764 4.965281 4.965281 16 O 3.592336 3.592336 4.895889 5.916763 5.916763 17 O 3.491372 3.491373 4.750092 5.735356 5.735356 18 H 2.161844 3.249111 4.458479 4.827055 4.185100 19 H 3.249111 2.161844 2.863006 4.185100 4.827055 6 7 8 9 10 6 C 0.000000 7 C 2.552278 0.000000 8 C 3.757073 2.697336 0.000000 9 H 3.906552 4.618539 2.803182 0.000000 10 H 3.415107 5.370261 4.704994 2.486780 0.000000 11 H 2.158709 4.704994 5.370261 4.312340 2.484947 12 H 1.088421 2.803182 4.618539 4.994956 4.312340 13 H 2.918255 1.109963 3.436463 5.302566 5.901785 14 H 4.423482 3.436463 1.109963 2.920637 5.008659 15 S 3.966764 1.779700 1.779700 4.475165 5.989417 16 O 4.895889 2.640522 2.640522 5.317127 6.919841 17 O 4.750092 2.638795 2.638795 5.182732 6.724056 18 H 2.863006 1.109798 3.523087 5.354394 5.897970 19 H 4.458479 3.523087 1.109798 2.822300 4.948324 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008659 2.920637 0.000000 14 H 5.901785 5.302566 3.921373 0.000000 15 S 5.989417 4.475165 2.428575 2.428575 0.000000 16 O 6.919841 5.317127 2.703155 2.703155 1.446644 17 O 6.724056 5.182731 3.449645 3.449645 1.446281 18 H 4.948324 2.822300 1.750310 4.395193 2.428464 19 H 5.897970 5.354393 4.395193 1.750310 2.428464 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.383946 2.714211 0.000000 19 H 3.383946 2.714211 4.145012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265642 0.6766351 0.6007711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9971874373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101506491864 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022809 -0.000011936 0.000093444 2 6 0.000022811 0.000011975 0.000093438 3 6 0.000007443 -0.000018731 -0.000025529 4 6 -0.000014878 0.000008386 -0.000151744 5 6 -0.000014879 -0.000008444 -0.000151753 6 6 0.000007446 0.000018720 -0.000025544 7 6 0.000010403 -0.000011132 0.000196480 8 6 0.000010405 0.000011210 0.000196477 9 1 0.000000548 -0.000001686 -0.000002231 10 1 -0.000011780 -0.000003237 -0.000020851 11 1 -0.000011779 0.000003228 -0.000020854 12 1 0.000000549 0.000001685 -0.000002234 13 1 0.000006363 0.000004132 0.000046293 14 1 0.000006365 -0.000004120 0.000046294 15 16 -0.000056363 -0.000000007 0.000029340 16 8 0.000287801 -0.000000024 -0.000134146 17 8 -0.000280861 -0.000000023 -0.000177351 18 1 0.000003799 0.000028702 0.000005233 19 1 0.000003798 -0.000028699 0.000005238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287801 RMS 0.000080321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.056999906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51523 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743159 -0.709667 -0.105522 2 6 0 0.743159 0.709625 -0.105802 3 6 0 1.946024 1.409008 -0.175667 4 6 0 3.152852 0.697832 -0.243073 5 6 0 3.152852 -0.697929 -0.242798 6 6 0 1.946023 -1.409078 -0.175112 7 6 0 -0.600478 -1.348904 -0.016101 8 6 0 -0.600478 1.348898 -0.016633 9 1 0 1.951413 2.497417 -0.175907 10 1 0 4.094980 1.242420 -0.295004 11 1 0 4.094980 -1.242538 -0.294514 12 1 0 1.951412 -2.497487 -0.174922 13 1 0 -0.817138 -1.969729 -0.910354 14 1 0 -0.817137 1.969369 -0.911132 15 16 0 -1.747424 0.000032 0.162962 16 8 0 -2.667877 -0.000188 -0.953067 17 8 0 -2.280200 0.000298 1.507580 18 1 0 -0.657290 -2.064784 0.830085 19 1 0 -0.657289 2.065112 0.829270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393162 0.000000 4 C 2.794029 2.413628 1.402408 0.000000 5 C 2.413628 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818086 2.429018 1.402408 7 C 1.490631 2.459868 3.757155 4.281137 3.816104 8 C 2.459868 1.490631 2.552171 3.816104 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399172 2.158705 1.089439 2.157612 11 H 3.399172 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161027 3.203243 4.426137 4.829282 4.221839 14 H 3.203243 2.161027 2.913755 4.221839 4.829282 15 S 2.603605 2.603605 3.967548 4.966336 4.966336 16 O 3.585646 3.585646 4.886539 5.905270 5.905270 17 O 3.499550 3.499549 4.762221 5.750599 5.750599 18 H 2.161703 3.245687 4.456008 4.827100 4.187666 19 H 3.245687 2.161703 2.866637 4.187666 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552171 0.000000 8 C 3.757155 2.697802 0.000000 9 H 3.906499 4.618644 2.802965 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312333 2.484958 12 H 1.088422 2.802965 4.618644 4.994905 4.312333 13 H 2.913755 1.109979 3.443684 5.306569 5.901310 14 H 4.426137 3.443684 1.109979 2.912775 5.003695 15 S 3.967548 1.779657 1.779657 4.475842 5.990572 16 O 4.886539 2.640280 2.640280 5.308469 6.907486 17 O 4.762221 2.638828 2.638828 5.193869 6.740556 18 H 2.866637 1.109839 3.517582 5.350797 5.898093 19 H 4.456009 3.517582 1.109839 2.828886 4.952260 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003695 2.912775 0.000000 14 H 5.901310 5.306569 3.939098 0.000000 15 S 5.990572 4.475842 2.428456 2.428456 0.000000 16 O 6.907486 5.308469 2.702990 2.702989 1.446635 17 O 6.740556 5.193870 3.444991 3.444991 1.446322 18 H 4.952260 2.828886 1.750347 4.396792 2.428356 19 H 5.898093 5.350797 4.396792 1.750347 2.428356 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.388901 2.712452 0.000000 19 H 3.388900 2.712452 4.129895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268009 0.6764080 0.6005505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9839733299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101544554573 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020685 -0.000012074 0.000079177 2 6 0.000020684 0.000012102 0.000079173 3 6 0.000005401 -0.000018581 -0.000021696 4 6 -0.000016749 0.000008343 -0.000128590 5 6 -0.000016748 -0.000008394 -0.000128574 6 6 0.000005397 0.000018573 -0.000021692 7 6 0.000007187 -0.000010012 0.000167326 8 6 0.000007186 0.000010078 0.000167321 9 1 0.000000389 -0.000001675 -0.000001894 10 1 -0.000011902 -0.000003227 -0.000017547 11 1 -0.000011904 0.000003221 -0.000017547 12 1 0.000000388 0.000001674 -0.000001894 13 1 0.000006069 0.000006286 0.000042780 14 1 0.000006068 -0.000006260 0.000042783 15 16 -0.000051949 0.000000017 0.000025455 16 8 0.000254908 -0.000000025 -0.000101754 17 8 -0.000231632 -0.000000043 -0.000164988 18 1 0.000003260 0.000027287 0.000001071 19 1 0.000003261 -0.000027289 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254908 RMS 0.000068984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 40 Maximum DWI gradient std dev = 0.066683452 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75952 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697357 -0.732862 -0.667285 2 6 0 0.697413 0.732620 -0.667598 3 6 0 1.846243 1.414206 -0.077676 4 6 0 2.895733 0.725202 0.426767 5 6 0 2.895854 -0.725147 0.426718 6 6 0 1.846370 -1.414297 -0.077543 7 6 0 -0.429416 -1.422187 -1.023245 8 6 0 -0.429213 1.421787 -1.024175 9 1 0 1.828185 2.504087 -0.078061 10 1 0 3.763147 1.231499 0.849153 11 1 0 3.763483 -1.231328 0.848803 12 1 0 1.828524 -2.504180 -0.078035 13 1 0 -1.142588 -1.089743 -1.771977 14 1 0 -1.142212 1.088844 -1.772861 15 16 0 -1.775382 0.000309 0.359397 16 8 0 -3.084082 -0.000497 -0.202160 17 8 0 -1.376931 0.000460 1.724270 18 1 0 -0.543852 -2.476155 -0.797822 19 1 0 -0.543745 2.475840 -0.799278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465482 0.000000 3 C 2.505490 1.460267 0.000000 4 C 2.855829 2.455667 1.353004 0.000000 5 C 2.455665 2.855828 2.435761 1.450349 0.000000 6 C 1.460267 2.505499 2.828504 2.435765 1.353005 7 C 1.368025 2.457524 3.757373 4.215499 3.694005 8 C 2.457447 1.367986 2.464471 3.694013 4.215506 9 H 3.479051 2.182726 1.090030 2.135168 3.438411 10 H 3.944283 3.456608 2.137034 1.089566 2.181539 11 H 3.456606 3.944281 3.396031 2.181540 1.089567 12 H 2.182733 3.479062 3.918426 3.438410 2.135164 13 H 2.175570 2.815362 4.251297 4.943333 4.612613 14 H 2.815124 2.175482 3.451141 4.612548 4.943145 15 S 2.775977 2.775917 3.912327 4.727507 4.727712 16 O 3.879687 3.879922 5.130788 6.056432 6.056421 17 O 3.249610 3.249615 3.954054 4.523762 4.524028 18 H 2.143994 3.442955 4.622345 4.855827 4.049334 19 H 3.442895 2.143975 2.712899 4.049436 4.855948 6 7 8 9 10 6 C 0.000000 7 C 2.464471 0.000000 8 C 3.757362 2.843974 0.000000 9 H 3.918426 4.626636 2.676257 0.000000 10 H 3.396033 5.303349 4.595808 2.494651 0.000000 11 H 2.137035 4.595802 5.303374 4.307874 2.462827 12 H 1.090028 2.676271 4.626638 5.008266 4.307869 13 H 3.451132 1.086155 2.715860 4.960892 6.026999 14 H 4.251052 2.715746 1.086162 3.701151 5.563978 15 S 3.912686 2.397252 2.397299 4.409758 5.694822 16 O 5.130664 3.121318 3.122007 5.515316 7.036165 17 O 3.954457 3.235822 3.236092 4.448518 5.357396 18 H 2.712840 1.083863 3.906192 5.563041 5.916880 19 H 4.622415 3.906130 1.083847 2.479316 4.776509 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.563998 3.701024 0.000000 14 H 6.026787 4.960598 2.178587 0.000000 15 S 5.695215 4.410436 2.476166 2.476356 0.000000 16 O 7.036236 5.515209 2.724000 2.724817 1.424094 17 O 5.357948 4.449322 3.669769 3.670095 1.421844 18 H 4.776411 2.479324 1.797109 3.744056 2.998115 19 H 5.917050 5.563133 3.744080 1.797160 2.997951 16 17 18 19 16 O 0.000000 17 O 2.574004 0.000000 18 H 3.596729 3.631610 0.000000 19 H 3.597514 3.631804 4.951996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9896911 0.6993022 0.6532326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4194106827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= -0.014237 -0.000009 -0.026959 Rot= 0.999997 0.000011 0.002398 0.000002 Ang= 0.27 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) = 0.376599970110E-02 A.U. after 21 cycles NFock= 20 Conv=0.24D-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=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.58D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136694 -0.000148765 -0.000148803 2 6 0.000161773 0.000119326 -0.000134927 3 6 -0.000001811 0.000140280 0.000077944 4 6 0.000056700 -0.000015322 0.000119920 5 6 0.000058731 0.000014953 0.000115190 6 6 0.000002047 -0.000136297 0.000075251 7 6 0.001514464 -0.001519029 -0.002368919 8 6 0.001476424 0.001533955 -0.002372361 9 1 0.000015100 0.000011162 0.000026304 10 1 0.000002630 -0.000008523 0.000009374 11 1 0.000000090 0.000008639 0.000014694 12 1 0.000011395 -0.000011357 0.000031104 13 1 0.000082351 -0.000108371 0.000230218 14 1 0.000079760 0.000113489 0.000230580 15 16 -0.003926969 -0.000017117 0.004261521 16 8 -0.000436816 0.000008400 -0.000398524 17 8 0.000245324 0.000005928 0.000988600 18 1 0.000260998 -0.000142473 -0.000376851 19 1 0.000261116 0.000151120 -0.000380316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004261521 RMS 0.000992622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002685 at pt 26 Maximum DWI gradient std dev = 0.052440340 at pt 21 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696055 -0.735021 -0.668852 2 6 0 0.696091 0.734756 -0.669147 3 6 0 1.847249 1.414755 -0.076659 4 6 0 2.895564 0.725992 0.427197 5 6 0 2.895681 -0.725933 0.427175 6 6 0 1.847381 -1.414849 -0.076503 7 6 0 -0.417898 -1.430436 -1.036316 8 6 0 -0.417735 1.430055 -1.037208 9 1 0 1.829051 2.504729 -0.076652 10 1 0 3.763445 1.231162 0.850005 11 1 0 3.763712 -1.230979 0.849825 12 1 0 1.829328 -2.504826 -0.076471 13 1 0 -1.147915 -1.089082 -1.763858 14 1 0 -1.147632 1.088298 -1.764682 15 16 0 -1.783887 0.000270 0.368656 16 8 0 -3.086123 -0.000455 -0.203845 17 8 0 -1.375968 0.000488 1.728746 18 1 0 -0.527380 -2.486890 -0.820966 19 1 0 -0.527225 2.486622 -0.822430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469777 0.000000 3 C 2.509477 1.462397 0.000000 4 C 2.858972 2.457586 1.351751 0.000000 5 C 2.457583 2.858974 2.436310 1.451925 0.000000 6 C 1.462395 2.509483 2.829605 2.436309 1.351750 7 C 1.363643 2.462487 3.761242 4.215576 3.690249 8 C 2.462471 1.363641 2.460293 3.690277 4.215617 9 H 3.482867 2.183450 1.090126 2.134297 3.439291 10 H 3.947364 3.458743 2.136403 1.089578 2.182206 11 H 3.458739 3.947365 3.395749 2.182207 1.089579 12 H 2.183446 3.482870 3.919622 3.439292 2.134298 13 H 2.173619 2.815162 4.252863 4.944182 4.613369 14 H 2.815051 2.173592 3.453304 4.613354 4.944093 15 S 2.786968 2.786898 3.922273 4.735754 4.735943 16 O 3.880810 3.881003 5.133922 6.058591 6.058588 17 O 3.253110 3.253071 3.955852 4.523978 4.524241 18 H 2.142190 3.449484 4.627709 4.857682 4.046748 19 H 3.449490 2.142202 2.709834 4.046835 4.857809 6 7 8 9 10 6 C 0.000000 7 C 2.460280 0.000000 8 C 3.761275 2.860491 0.000000 9 H 3.919622 4.631983 2.669390 0.000000 10 H 3.395746 5.303389 4.591666 2.494503 0.000000 11 H 2.136402 4.591642 5.303442 4.307759 2.462141 12 H 1.090126 2.669390 4.632019 5.009556 4.307757 13 H 3.453273 1.085709 2.721623 4.962305 6.028040 14 H 4.252740 2.721590 1.085710 3.703561 5.565579 15 S 3.922607 2.426271 2.426337 4.418591 5.702603 16 O 5.133829 3.139630 3.140246 5.518249 7.038754 17 O 3.956271 3.257454 3.257664 4.450038 5.357267 18 H 2.709795 1.083724 3.924441 5.569833 5.918381 19 H 4.627812 3.924416 1.083722 2.471548 4.773161 11 12 13 14 15 11 H 0.000000 12 H 2.494505 0.000000 13 H 5.565569 3.703455 0.000000 14 H 6.027934 4.962145 2.177380 0.000000 15 S 5.702925 4.419159 2.477653 2.477854 0.000000 16 O 7.038796 5.518130 2.715769 2.716495 1.422525 17 O 5.357735 4.450767 3.665713 3.665994 1.419944 18 H 4.773084 2.471572 1.796657 3.749304 3.029848 19 H 5.918541 5.569951 3.749294 1.796679 3.029824 16 17 18 19 16 O 0.000000 17 O 2.580608 0.000000 18 H 3.620824 3.661718 0.000000 19 H 3.621624 3.661929 4.973513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9743128 0.6972673 0.6517486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1111948212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000256 0.000002 -0.000268 Rot= 1.000000 0.000001 0.000017 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) = 0.317742055290E-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=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.83D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050057 -0.000357578 -0.000335759 2 6 -0.000052655 0.000357387 -0.000335192 3 6 0.000141752 0.000160279 0.000194458 4 6 0.000026892 0.000083589 0.000160317 5 6 0.000025847 -0.000082833 0.000165442 6 6 0.000141677 -0.000160549 0.000198779 7 6 0.002759568 -0.002285544 -0.003685358 8 6 0.002758188 0.002284017 -0.003680499 9 1 0.000020903 0.000013900 0.000035753 10 1 0.000002728 -0.000010643 0.000024148 11 1 0.000002442 0.000010834 0.000025112 12 1 0.000020792 -0.000013875 0.000036461 13 1 0.000012035 -0.000081747 0.000244022 14 1 0.000011765 0.000082406 0.000244558 15 16 -0.006259489 -0.000008469 0.006837524 16 8 -0.000716483 0.000005691 -0.000606778 17 8 0.000336288 0.000003845 0.001655176 18 1 0.000408845 -0.000217831 -0.000589465 19 1 0.000408961 0.000217120 -0.000588698 ------------------------------------------------------------------- Cartesian Forces: Max 0.006837524 RMS 0.001591883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003092 at pt 14 Maximum DWI gradient std dev = 0.029899223 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695096 -0.736837 -0.670347 2 6 0 0.695127 0.736570 -0.670640 3 6 0 1.848170 1.415202 -0.075777 4 6 0 2.895470 0.726618 0.427721 5 6 0 2.895584 -0.726557 0.427714 6 6 0 1.848301 -1.415296 -0.075608 7 6 0 -0.406746 -1.438336 -1.049537 8 6 0 -0.406588 1.437948 -1.050415 9 1 0 1.829852 2.505253 -0.075200 10 1 0 3.763592 1.230850 0.851165 11 1 0 3.763849 -1.230660 0.851019 12 1 0 1.830124 -2.505350 -0.074993 13 1 0 -1.151939 -1.089355 -1.757221 14 1 0 -1.151667 1.088591 -1.758033 15 16 0 -1.792465 0.000262 0.378064 16 8 0 -3.088149 -0.000443 -0.205474 17 8 0 -1.375129 0.000496 1.733434 18 1 0 -0.509953 -2.497527 -0.845554 19 1 0 -0.509799 2.497242 -0.846987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473407 0.000000 3 C 2.512839 1.464210 0.000000 4 C 2.861661 2.459270 1.350739 0.000000 5 C 2.459266 2.861666 2.436742 1.453176 0.000000 6 C 1.464208 2.512848 2.830498 2.436739 1.350738 7 C 1.360126 2.467368 3.765041 4.215916 3.687042 8 C 2.467356 1.360123 2.456495 3.687067 4.215956 9 H 3.486118 2.184122 1.090206 2.133545 3.439957 10 H 3.949995 3.460590 2.135896 1.089583 2.182703 11 H 3.460587 3.949999 3.395492 2.182705 1.089583 12 H 2.184119 3.486124 3.920593 3.439956 2.133546 13 H 2.171889 2.815371 4.254493 4.945023 4.613893 14 H 2.815277 2.171864 3.454806 4.613878 4.944947 15 S 2.798292 2.798222 3.932207 4.744133 4.744316 16 O 3.882180 3.882363 5.136936 6.060796 6.060794 17 O 3.256939 3.256891 3.957814 4.524396 4.524655 18 H 2.140764 3.455748 4.632790 4.859347 4.044160 19 H 3.455754 2.140773 2.706583 4.044236 4.859462 6 7 8 9 10 6 C 0.000000 7 C 2.456483 0.000000 8 C 3.765073 2.876285 0.000000 9 H 3.920593 4.637198 2.663053 0.000000 10 H 3.395487 5.303673 4.587951 2.494314 0.000000 11 H 2.135895 4.587930 5.303722 4.307583 2.461510 12 H 1.090206 2.663051 4.637233 5.010603 4.307581 13 H 3.454780 1.085319 2.728073 4.964019 6.029053 14 H 4.254388 2.728047 1.085319 3.705175 5.566680 15 S 3.932531 2.455164 2.455229 4.427371 5.710337 16 O 5.136849 3.157515 3.158111 5.521071 7.041230 17 O 3.958232 3.279167 3.279353 4.451614 5.357110 18 H 2.706549 1.083580 3.942158 5.576374 5.919699 19 H 4.632884 3.942134 1.083577 2.463673 4.769626 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 H 5.566674 3.705083 0.000000 14 H 6.028962 4.963881 2.177947 0.000000 15 S 5.710646 4.427923 2.481327 2.481531 0.000000 16 O 7.041270 5.520959 2.709715 2.710423 1.421026 17 O 5.357565 4.452339 3.663640 3.663909 1.418166 18 H 4.769559 2.463694 1.796171 3.755617 3.062846 19 H 5.919843 5.576481 3.755602 1.796189 3.062824 16 17 18 19 16 O 0.000000 17 O 2.587238 0.000000 18 H 3.645850 3.693214 0.000000 19 H 3.646623 3.693387 4.994769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590970 0.6951561 0.6502757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7991333293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000301 0.000000 -0.000327 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.237599191712E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080308 -0.000412355 -0.000428674 2 6 -0.000081498 0.000411367 -0.000427912 3 6 0.000209327 0.000147338 0.000220472 4 6 0.000029918 0.000104393 0.000213207 5 6 0.000028885 -0.000103499 0.000217457 6 6 0.000208992 -0.000147223 0.000224298 7 6 0.003406027 -0.002601997 -0.004506411 8 6 0.003404445 0.002599371 -0.004502296 9 1 0.000023007 0.000012960 0.000042975 10 1 0.000001113 -0.000010423 0.000035839 11 1 0.000000840 0.000010588 0.000036672 12 1 0.000022891 -0.000012941 0.000043624 13 1 0.000007895 -0.000089302 0.000217273 14 1 0.000007600 0.000089721 0.000217439 15 16 -0.007674799 -0.000004958 0.008442806 16 8 -0.000879175 0.000004362 -0.000696020 17 8 0.000334855 0.000002979 0.002129757 18 1 0.000515018 -0.000253131 -0.000740664 19 1 0.000514968 0.000252750 -0.000739842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442806 RMS 0.001948116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002218 at pt 67 Maximum DWI gradient std dev = 0.016334279 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73269 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694468 -0.738339 -0.671800 2 6 0 0.694496 0.738070 -0.672091 3 6 0 1.849035 1.415538 -0.075032 4 6 0 2.895454 0.727108 0.428342 5 6 0 2.895564 -0.727044 0.428347 6 6 0 1.849166 -1.415631 -0.074852 7 6 0 -0.395904 -1.445731 -1.062961 8 6 0 -0.395751 1.445334 -1.063827 9 1 0 1.830592 2.505651 -0.073732 10 1 0 3.763635 1.230584 0.852557 11 1 0 3.763882 -1.230388 0.852437 12 1 0 1.830861 -2.505746 -0.073504 13 1 0 -1.154570 -1.090355 -1.752301 14 1 0 -1.154304 1.089605 -1.753106 15 16 0 -1.801106 0.000258 0.387618 16 8 0 -3.090173 -0.000435 -0.206987 17 8 0 -1.374483 0.000502 1.738369 18 1 0 -0.491756 -2.507794 -0.871421 19 1 0 -0.491603 2.507491 -0.872828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476408 0.000000 3 C 2.515619 1.465743 0.000000 4 C 2.863946 2.460750 1.349931 0.000000 5 C 2.460747 2.863952 2.437062 1.454152 0.000000 6 C 1.465742 2.515628 2.831169 2.437058 1.349930 7 C 1.357322 2.471991 3.768636 4.216427 3.684329 8 C 2.471981 1.357320 2.453094 3.684352 4.216464 9 H 3.488829 2.184740 1.090270 2.132891 3.440431 10 H 3.952227 3.462186 2.135490 1.089580 2.183073 11 H 3.462184 3.952233 3.395256 2.183075 1.089580 12 H 2.184737 3.488836 3.921326 3.440429 2.132892 13 H 2.170332 2.815854 4.256098 4.945813 4.614196 14 H 2.815770 2.170307 3.455751 4.614181 4.945744 15 S 2.809943 2.809872 3.942156 4.752646 4.752824 16 O 3.883820 3.883996 5.139860 6.063059 6.063057 17 O 3.261189 3.261134 3.960028 4.525095 4.525349 18 H 2.139614 3.461583 4.637463 4.860778 4.041584 19 H 3.461588 2.139621 2.703226 4.041654 4.860882 6 7 8 9 10 6 C 0.000000 7 C 2.453081 0.000000 8 C 3.768666 2.891065 0.000000 9 H 3.921326 4.642120 2.657285 0.000000 10 H 3.395251 5.304115 4.584663 2.494085 0.000000 11 H 2.135490 4.584643 5.304160 4.307364 2.460972 12 H 1.090270 2.657281 4.642152 5.011397 4.307362 13 H 3.455730 1.084921 2.734872 4.965888 6.029990 14 H 4.256005 2.734849 1.084920 3.706088 5.567358 15 S 3.942475 2.483879 2.483941 4.436110 5.718060 16 O 5.139777 3.175005 3.175584 5.523780 7.043629 17 O 3.960444 3.301009 3.301176 4.453312 5.357053 18 H 2.703194 1.083444 3.958972 5.582493 5.920803 19 H 4.637548 3.958949 1.083442 2.455840 4.765972 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567355 3.706007 0.000000 14 H 6.029908 4.965765 2.179960 0.000000 15 S 5.718360 4.436651 2.487307 2.487515 0.000000 16 O 7.043666 5.523674 2.706008 2.706706 1.419594 17 O 5.357496 4.454031 3.663756 3.664017 1.416523 18 H 4.765911 2.455855 1.795662 3.762661 3.096756 19 H 5.920932 5.582590 3.762645 1.795679 3.096731 16 17 18 19 16 O 0.000000 17 O 2.593839 0.000000 18 H 3.671525 3.725823 0.000000 19 H 3.672275 3.725966 5.015285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9440925 0.6929591 0.6488197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4843692533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.145755938149E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047865 -0.000397233 -0.000486501 2 6 -0.000048802 0.000396173 -0.000485779 3 6 0.000242053 0.000113914 0.000210753 4 6 0.000042053 0.000096914 0.000261023 5 6 0.000041070 -0.000095954 0.000264747 6 6 0.000241697 -0.000113737 0.000214186 7 6 0.003698545 -0.002621349 -0.004953012 8 6 0.003697247 0.002618060 -0.004949264 9 1 0.000022670 0.000010056 0.000046096 10 1 -0.000001444 -0.000009176 0.000046073 11 1 -0.000001691 0.000009333 0.000046800 12 1 0.000022577 -0.000010034 0.000046686 13 1 0.000021316 -0.000096337 0.000165909 14 1 0.000021098 0.000096626 0.000165982 15 16 -0.008402120 -0.000002578 0.009319880 16 8 -0.000958496 0.000003423 -0.000690282 17 8 0.000255447 0.000002362 0.002442100 18 1 0.000577363 -0.000255255 -0.000833087 19 1 0.000577285 0.000254791 -0.000832311 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319880 RMS 0.002129310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001573 at pt 45 Maximum DWI gradient std dev = 0.011069906 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97694 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694143 -0.739575 -0.673271 2 6 0 0.694168 0.739303 -0.673561 3 6 0 1.849867 1.415766 -0.074403 4 6 0 2.895500 0.727489 0.429067 5 6 0 2.895608 -0.727423 0.429081 6 6 0 1.849997 -1.415859 -0.074215 7 6 0 -0.385313 -1.452542 -1.076592 8 6 0 -0.385163 1.452136 -1.077448 9 1 0 1.831275 2.505927 -0.072275 10 1 0 3.763577 1.230365 0.854181 11 1 0 3.763817 -1.230165 0.854083 12 1 0 1.831541 -2.506022 -0.072029 13 1 0 -1.155941 -1.091797 -1.749049 14 1 0 -1.155680 1.091055 -1.749851 15 16 0 -1.809786 0.000256 0.397302 16 8 0 -3.092192 -0.000428 -0.208339 17 8 0 -1.374091 0.000506 1.743556 18 1 0 -0.473051 -2.517478 -0.898290 19 1 0 -0.472900 2.517157 -0.899674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478877 0.000000 3 C 2.517902 1.467048 0.000000 4 C 2.865903 2.462070 1.349280 0.000000 5 C 2.462068 2.865910 2.437279 1.454912 0.000000 6 C 1.467047 2.517911 2.831625 2.437275 1.349279 7 C 1.355070 2.476267 3.771949 4.217023 3.682023 8 C 2.476258 1.355069 2.450057 3.682044 4.217056 9 H 3.491067 2.185296 1.090322 2.132313 3.440744 10 H 3.954137 3.463583 2.135165 1.089570 2.183350 11 H 3.463581 3.954143 3.395032 2.183351 1.089571 12 H 2.185293 3.491073 3.921832 3.440742 2.132315 13 H 2.168910 2.816470 4.257604 4.946531 4.614333 14 H 2.816394 2.168886 3.456280 4.614317 4.946468 15 S 2.821903 2.821830 3.952117 4.761260 4.761434 16 O 3.885721 3.885892 5.142712 6.065361 6.065358 17 O 3.265940 3.265880 3.962555 4.526124 4.526373 18 H 2.138671 3.466918 4.641674 4.861977 4.039068 19 H 3.466922 2.138678 2.699885 4.039132 4.862071 6 7 8 9 10 6 C 0.000000 7 C 2.450044 0.000000 8 C 3.771977 2.904678 0.000000 9 H 3.921831 4.646654 2.652064 0.000000 10 H 3.395027 5.304636 4.581748 2.493826 0.000000 11 H 2.135165 4.581729 5.304676 4.307116 2.460530 12 H 1.090322 2.652057 4.646683 5.011949 4.307113 13 H 3.456262 1.084529 2.741668 4.967761 6.030829 14 H 4.257519 2.741647 1.084528 3.706484 5.567717 15 S 3.952431 2.512391 2.512448 4.444796 5.725756 16 O 5.142631 3.192129 3.192695 5.526378 7.045947 17 O 3.962969 3.322991 3.323142 4.455193 5.357161 18 H 2.699854 1.083318 3.974626 5.588095 5.921697 19 H 4.641750 3.974605 1.083315 2.448252 4.762308 11 12 13 14 15 11 H 0.000000 12 H 2.493830 0.000000 13 H 5.567717 3.706410 0.000000 14 H 6.030754 4.967649 2.182852 0.000000 15 S 5.726049 4.445330 2.495378 2.495589 0.000000 16 O 7.045981 5.526275 2.704429 2.705120 1.418227 17 O 5.357594 4.455907 3.665925 3.666182 1.415002 18 H 4.762251 2.448261 1.795187 3.769967 3.131198 19 H 5.921813 5.588182 3.769951 1.795203 3.131166 16 17 18 19 16 O 0.000000 17 O 2.600339 0.000000 18 H 3.697495 3.759184 0.000000 19 H 3.698225 3.759300 5.034635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9293351 0.6906783 0.6473869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1686331580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000441 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) = 0.488504495536E-03 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 0.000017711 -0.000350232 -0.000532379 2 6 0.000016912 0.000349085 -0.000531643 3 6 0.000255573 0.000074635 0.000185073 4 6 0.000055098 0.000079236 0.000303272 5 6 0.000054191 -0.000078253 0.000306593 6 6 0.000255268 -0.000074461 0.000188152 7 6 0.003762751 -0.002451321 -0.005138818 8 6 0.003761638 0.002447758 -0.005135359 9 1 0.000021154 0.000006561 0.000046138 10 1 -0.000004242 -0.000007487 0.000054534 11 1 -0.000004467 0.000007639 0.000055187 12 1 0.000021081 -0.000006540 0.000046682 13 1 0.000042707 -0.000097320 0.000106835 14 1 0.000042543 0.000097509 0.000106864 15 16 -0.008639688 -0.000000929 0.009674825 16 8 -0.000981224 0.000002729 -0.000616201 17 8 0.000119223 0.000001884 0.002632046 18 1 0.000601928 -0.000234673 -0.000876262 19 1 0.000601843 0.000234181 -0.000875540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674825 RMS 0.002189574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001109 at pt 45 Maximum DWI gradient std dev = 0.008573365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22120 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694115 -0.740587 -0.674827 2 6 0 0.694139 0.740312 -0.675115 3 6 0 1.850682 1.415897 -0.073875 4 6 0 2.895596 0.727787 0.429904 5 6 0 2.895701 -0.727718 0.429926 6 6 0 1.850811 -1.415990 -0.073679 7 6 0 -0.374926 -1.458707 -1.090439 8 6 0 -0.374778 1.458291 -1.091286 9 1 0 1.831907 2.506096 -0.070848 10 1 0 3.763423 1.230194 0.856044 11 1 0 3.763657 -1.229988 0.855966 12 1 0 1.832171 -2.506191 -0.070585 13 1 0 -1.156156 -1.093409 -1.747415 14 1 0 -1.155897 1.092673 -1.748215 15 16 0 -1.818481 0.000256 0.407105 16 8 0 -3.094206 -0.000423 -0.209487 17 8 0 -1.374018 0.000510 1.749005 18 1 0 -0.454115 -2.526398 -0.925886 19 1 0 -0.453968 2.526059 -0.927249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480899 0.000000 3 C 2.519764 1.468161 0.000000 4 C 2.867589 2.463257 1.348753 0.000000 5 C 2.463255 2.867595 2.437410 1.455505 0.000000 6 C 1.468160 2.519772 2.831887 2.437406 1.348752 7 C 1.353248 2.480137 3.774928 4.217643 3.680062 8 C 2.480128 1.353247 2.447365 3.680082 4.217672 9 H 3.492894 2.185783 1.090365 2.131799 3.440928 10 H 3.955779 3.464814 2.134903 1.089556 2.183560 11 H 3.464812 3.955785 3.394818 2.183562 1.089556 12 H 2.185780 3.492900 3.922133 3.440926 2.131800 13 H 2.167587 2.817082 4.258923 4.947137 4.614335 14 H 2.817011 2.167565 3.456502 4.614319 4.947077 15 S 2.834178 2.834103 3.962088 4.769941 4.770113 16 O 3.887900 3.888066 5.145510 6.067688 6.067685 17 O 3.271294 3.271229 3.965464 4.527534 4.527779 18 H 2.137893 3.471710 4.645396 4.862967 4.036675 19 H 3.471713 2.137899 2.696686 4.036734 4.863052 6 7 8 9 10 6 C 0.000000 7 C 2.447352 0.000000 8 C 3.774952 2.916998 0.000000 9 H 3.922132 4.650735 2.647386 0.000000 10 H 3.394813 5.305178 4.579174 2.493553 0.000000 11 H 2.134904 4.579156 5.305213 4.306851 2.460182 12 H 1.090365 2.647376 4.650760 5.012286 4.306848 13 H 3.456487 1.084149 2.748132 4.969490 6.031532 14 H 4.258844 2.748113 1.084149 3.706521 5.567835 15 S 3.962399 2.540682 2.540732 4.453426 5.733406 16 O 5.145432 3.208918 3.209471 5.528874 7.048181 17 O 3.965876 3.345137 3.345274 4.457329 5.357500 18 H 2.696655 1.083196 3.988910 5.593119 5.922405 19 H 4.645464 3.988890 1.083194 2.441115 4.758759 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567837 3.706455 0.000000 14 H 6.031461 4.969388 2.186082 0.000000 15 S 5.733693 4.453955 2.505341 2.505553 0.000000 16 O 7.048213 5.528775 2.704788 2.705473 1.416920 17 O 5.357923 4.458038 3.670024 3.670278 1.413592 18 H 4.758705 2.441117 1.794779 3.777089 3.165808 19 H 5.922508 5.593196 3.777074 1.794795 3.165767 16 17 18 19 16 O 0.000000 17 O 2.606672 0.000000 18 H 3.723420 3.792957 0.000000 19 H 3.724132 3.793050 5.052458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9148414 0.6883133 0.6459807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8530306731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.485842541593E-03 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100104 -0.000293645 -0.000578739 2 6 0.000099394 0.000292415 -0.000578001 3 6 0.000259329 0.000038510 0.000153860 4 6 0.000064622 0.000060226 0.000340061 5 6 0.000063793 -0.000059245 0.000343047 6 6 0.000259094 -0.000038364 0.000156622 7 6 0.003681577 -0.002168532 -0.005141628 8 6 0.003680615 0.002164923 -0.005138410 9 1 0.000019175 0.000003305 0.000044118 10 1 -0.000007029 -0.000005744 0.000061427 11 1 -0.000007229 0.000005891 0.000062021 12 1 0.000019119 -0.000003283 0.000044619 13 1 0.000065403 -0.000090402 0.000048186 14 1 0.000065269 0.000090500 0.000048195 15 16 -0.008532888 0.000000255 0.009659142 16 8 -0.000967249 0.000002186 -0.000495897 17 8 -0.000055353 0.000001480 0.002730710 18 1 0.000596170 -0.000200432 -0.000880005 19 1 0.000596085 0.000199955 -0.000879327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659142 RMS 0.002167365 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= -0.0001810616 Current lowest Hessian eigenvalue = 0.0000546904 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 45 Maximum DWI gradient std dev = 0.007299306 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46545 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694398 -0.741411 -0.676536 2 6 0 0.694420 0.741133 -0.676822 3 6 0 1.851498 1.415948 -0.073435 4 6 0 2.895726 0.728019 0.430864 5 6 0 2.895829 -0.727947 0.430895 6 6 0 1.851627 -1.416040 -0.073231 7 6 0 -0.364713 -1.464172 -1.104511 8 6 0 -0.364568 1.463746 -1.105349 9 1 0 1.832498 2.506174 -0.069463 10 1 0 3.763169 1.230064 0.858165 11 1 0 3.763396 -1.229854 0.858106 12 1 0 1.832760 -2.506269 -0.069184 13 1 0 -1.155293 -1.094940 -1.747356 14 1 0 -1.155036 1.094208 -1.748154 15 16 0 -1.827168 0.000256 0.417016 16 8 0 -3.096221 -0.000419 -0.210385 17 8 0 -1.374332 0.000512 1.754732 18 1 0 -0.435224 -2.534411 -0.953942 19 1 0 -0.435079 2.534054 -0.955285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482545 0.000000 3 C 2.521271 1.469109 0.000000 4 C 2.869043 2.464324 1.348324 0.000000 5 C 2.464322 2.869048 2.437471 1.455966 0.000000 6 C 1.469108 2.521278 2.831987 2.437467 1.348323 7 C 1.351763 2.483556 3.777538 4.218239 3.678401 8 C 2.483548 1.351762 2.445011 3.678419 4.218265 9 H 3.494370 2.186201 1.090399 2.131342 3.441014 10 H 3.957193 3.465899 2.134694 1.089538 2.183723 11 H 3.465898 3.957198 3.394612 2.183725 1.089538 12 H 2.186199 3.494376 3.922263 3.441011 2.131343 13 H 2.166332 2.817560 4.259972 4.947583 4.614223 14 H 2.817494 2.166311 3.456508 4.614205 4.947526 15 S 2.846792 2.846715 3.972066 4.778657 4.778826 16 O 3.890394 3.890556 5.148279 6.070029 6.070025 17 O 3.277371 3.277302 3.968833 4.529381 4.529622 18 H 2.137253 3.475929 4.648626 4.863781 4.034477 19 H 3.475931 2.137259 2.693744 4.034531 4.863856 6 7 8 9 10 6 C 0.000000 7 C 2.444998 0.000000 8 C 3.777559 2.927918 0.000000 9 H 3.922262 4.654321 2.643258 0.000000 10 H 3.394607 5.305696 4.576921 2.493279 0.000000 11 H 2.134694 4.576905 5.305726 4.306584 2.459919 12 H 1.090400 2.643247 4.654343 5.012443 4.306581 13 H 3.456496 1.083789 2.753960 4.970940 6.032052 14 H 4.259898 2.753942 1.083788 3.706348 5.567773 15 S 3.972376 2.568729 2.568774 4.462000 5.740985 16 O 5.148203 3.225395 3.225937 5.531288 7.050328 17 O 3.969242 3.367477 3.367602 4.459797 5.358129 18 H 2.693714 1.083077 4.001647 5.597532 5.922965 19 H 4.648686 4.001628 1.083074 2.434618 4.755447 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 5.567777 3.706288 0.000000 14 H 6.031984 4.970845 2.189148 0.000000 15 S 5.741267 4.462526 2.517018 2.517231 0.000000 16 O 7.050357 5.531191 2.706928 2.707608 1.415672 17 O 5.358544 4.460500 3.675951 3.676204 1.412283 18 H 4.755397 2.434613 1.794459 3.783620 3.200246 19 H 5.923056 5.597600 3.783607 1.794474 3.200196 16 17 18 19 16 O 0.000000 17 O 2.612773 0.000000 18 H 3.748986 3.826836 0.000000 19 H 3.749681 3.826907 5.068465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9006156 0.6858629 0.6446028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5382133606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.143503321812E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=8.26D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-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 0.000190760 -0.000238507 -0.000630652 2 6 0.000190119 0.000237248 -0.000629924 3 6 0.000258640 0.000010391 0.000121613 4 6 0.000068567 0.000043531 0.000371997 5 6 0.000067830 -0.000042578 0.000374692 6 6 0.000258480 -0.000010288 0.000124098 7 6 0.003508484 -0.001827731 -0.005016265 8 6 0.003507617 0.001824203 -0.005013244 9 1 0.000017139 0.000000718 0.000040813 10 1 -0.000009749 -0.000004190 0.000067119 11 1 -0.000009934 0.000004333 0.000067658 12 1 0.000017097 -0.000000704 0.000041275 13 1 0.000086071 -0.000076362 -0.000005724 14 1 0.000085974 0.000076412 -0.000005715 15 16 -0.008188414 0.000001073 0.009383683 16 8 -0.000931156 0.000001766 -0.000347255 17 8 -0.000252512 0.000001149 0.002762543 18 1 0.000567535 -0.000159817 -0.000853665 19 1 0.000567454 0.000159355 -0.000853047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009383683 RMS 0.002090038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 45 Maximum DWI gradient std dev = 0.006526375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70971 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695018 -0.742079 -0.678472 2 6 0 0.695037 0.741797 -0.678756 3 6 0 1.852331 1.415937 -0.073077 4 6 0 2.895876 0.728200 0.431965 5 6 0 2.895977 -0.728126 0.432003 6 6 0 1.852459 -1.416029 -0.072867 7 6 0 -0.354658 -1.468892 -1.118808 8 6 0 -0.354515 1.468456 -1.119637 9 1 0 1.833058 2.506183 -0.068131 10 1 0 3.762805 1.229971 0.860575 11 1 0 3.763026 -1.229756 0.860535 12 1 0 1.833319 -2.506277 -0.067837 13 1 0 -1.153412 -1.096166 -1.748837 14 1 0 -1.153157 1.095435 -1.749633 15 16 0 -1.835820 0.000258 0.427020 16 8 0 -3.098244 -0.000416 -0.210986 17 8 0 -1.375106 0.000514 1.760758 18 1 0 -0.416642 -2.541407 -0.982199 19 1 0 -0.416500 2.541032 -0.983523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483876 0.000000 3 C 2.522481 1.469912 0.000000 4 C 2.870291 2.465274 1.347975 0.000000 5 C 2.465274 2.870296 2.437481 1.456327 0.000000 6 C 1.469911 2.522488 2.831967 2.437477 1.347974 7 C 1.350544 2.486494 3.779760 4.218777 3.677006 8 C 2.486485 1.350544 2.442993 3.677022 4.218798 9 H 3.495548 2.186552 1.090427 2.130939 3.441030 10 H 3.958405 3.466850 2.134526 1.089516 2.183852 11 H 3.466850 3.958408 3.394419 2.183854 1.089516 12 H 2.186550 3.495554 3.922264 3.441028 2.130939 13 H 2.165121 2.817791 4.260671 4.947822 4.614008 14 H 2.817728 2.165100 3.456373 4.613989 4.947767 15 S 2.859776 2.859696 3.982048 4.787366 4.787533 16 O 3.893255 3.893413 5.151045 6.072375 6.072370 17 O 3.284311 3.284238 3.972747 4.531722 4.531959 18 H 2.136731 3.479561 4.651378 4.864460 4.032543 19 H 3.479561 2.136736 2.691160 4.032592 4.864526 6 7 8 9 10 6 C 0.000000 7 C 2.442980 0.000000 8 C 3.779778 2.937348 0.000000 9 H 3.922263 4.657385 2.639700 0.000000 10 H 3.394415 5.306158 4.574980 2.493017 0.000000 11 H 2.134526 4.574964 5.306183 4.306326 2.459728 12 H 1.090427 2.639687 4.657403 5.012460 4.306322 13 H 3.456363 1.083452 2.758879 4.971990 6.032340 14 H 4.260602 2.758861 1.083452 3.706094 5.567581 15 S 3.982356 2.596503 2.596540 4.470515 5.748458 16 O 5.150970 3.241578 3.242110 5.533641 7.052381 17 O 3.973154 3.390039 3.390152 4.462681 5.359106 18 H 2.691130 1.082956 4.012699 5.601324 5.923419 19 H 4.651430 4.012682 1.082954 2.428923 4.752490 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567587 3.706040 0.000000 14 H 6.032275 4.971902 2.191602 0.000000 15 S 5.748735 4.471038 2.530253 2.530467 0.000000 16 O 7.052408 5.533547 2.710724 2.711400 1.414484 17 O 5.359512 4.463379 3.683627 3.683878 1.411068 18 H 4.752444 2.428913 1.794236 3.789200 3.234196 19 H 5.923498 5.601383 3.789189 1.794251 3.234136 16 17 18 19 16 O 0.000000 17 O 2.618583 0.000000 18 H 3.773909 3.860548 0.000000 19 H 3.774588 3.860599 5.082439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8866546 0.6833253 0.6432539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2245035250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.233934296926E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284145 -0.000189654 -0.000688693 2 6 0.000283559 0.000188372 -0.000687998 3 6 0.000256541 -0.000007969 0.000089593 4 6 0.000066233 0.000030336 0.000399798 5 6 0.000065580 -0.000029427 0.000402230 6 6 0.000256443 0.000008027 0.000091828 7 6 0.003279259 -0.001468254 -0.004801966 8 6 0.003278474 0.001464906 -0.004799137 9 1 0.000015306 -0.000001042 0.000036736 10 1 -0.000012493 -0.000002958 0.000072013 11 1 -0.000012658 0.000003095 0.000072503 12 1 0.000015276 0.000001053 0.000037159 13 1 0.000103095 -0.000057161 -0.000052656 14 1 0.000103012 0.000057163 -0.000052641 15 16 -0.007685319 0.000001657 0.008930346 16 8 -0.000883358 0.000001420 -0.000184499 17 8 -0.000459060 0.000000859 0.002746279 18 1 0.000523021 -0.000118338 -0.000805732 19 1 0.000522943 0.000117916 -0.000805163 ------------------------------------------------------------------- Cartesian Forces: Max 0.008930346 RMS 0.001977314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 45 Maximum DWI gradient std dev = 0.006026408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95396 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696008 -0.742615 -0.680710 2 6 0 0.696025 0.742330 -0.680992 3 6 0 1.853198 1.415888 -0.072804 4 6 0 2.896028 0.728344 0.433225 5 6 0 2.896127 -0.728267 0.433270 6 6 0 1.853327 -1.415980 -0.072586 7 6 0 -0.344755 -1.472832 -1.133318 8 6 0 -0.344615 1.472386 -1.134140 9 1 0 1.833600 2.506143 -0.066865 10 1 0 3.762312 1.229906 0.863321 11 1 0 3.762528 -1.229687 0.863298 12 1 0 1.833861 -2.506237 -0.066555 13 1 0 -1.150563 -1.096891 -1.751821 14 1 0 -1.150309 1.096161 -1.752616 15 16 0 -1.844404 0.000260 0.437097 16 8 0 -3.100284 -0.000413 -0.211243 17 8 0 -1.376414 0.000516 1.767106 18 1 0 -0.398618 -2.547315 -1.010404 19 1 0 -0.398478 2.546922 -1.011710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484945 0.000000 3 C 2.523445 1.470586 0.000000 4 C 2.871352 2.466108 1.347693 0.000000 5 C 2.466107 2.871356 2.437460 1.456610 0.000000 6 C 1.470585 2.523451 2.831867 2.437456 1.347692 7 C 1.349540 2.488928 3.781586 4.219230 3.675853 8 C 2.488920 1.349539 2.441313 3.675867 4.219248 9 H 3.496478 2.186840 1.090448 2.130590 3.441004 10 H 3.959431 3.467672 2.134393 1.089493 2.183955 11 H 3.467671 3.959434 3.394243 2.183957 1.089493 12 H 2.186838 3.496482 3.922178 3.441002 2.130590 13 H 2.163934 2.817676 4.260955 4.947808 4.613698 14 H 2.817617 2.163914 3.456161 4.613679 4.947755 15 S 2.873159 2.873077 3.992025 4.796020 4.796186 16 O 3.896548 3.896703 5.153839 6.074716 6.074711 17 O 3.292261 3.292184 3.977303 4.534614 4.534848 18 H 2.136316 3.482602 4.653681 4.865048 4.030940 19 H 3.482602 2.136320 2.689020 4.030984 4.865106 6 7 8 9 10 6 C 0.000000 7 C 2.441300 0.000000 8 C 3.781600 2.945218 0.000000 9 H 3.922177 4.659914 2.636731 0.000000 10 H 3.394239 5.306539 4.573346 2.492781 0.000000 11 H 2.134393 4.573332 5.306559 4.306088 2.459593 12 H 1.090448 2.636717 4.659928 5.012381 4.306084 13 H 3.456153 1.083145 2.762656 4.972541 6.032354 14 H 4.260889 2.762638 1.083144 3.705877 5.567303 15 S 3.992333 2.623957 2.623987 4.478967 5.755776 16 O 5.153766 3.257480 3.258003 5.535962 7.054331 17 O 3.977707 3.412849 3.412952 4.466073 5.360478 18 H 2.688992 1.082831 4.021967 5.604508 5.923815 19 H 4.653726 4.021952 1.082829 2.424164 4.749994 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567310 3.705828 0.000000 14 H 6.032291 4.972458 2.193052 0.000000 15 S 5.756049 4.479489 2.544900 2.545114 0.000000 16 O 7.054356 5.535871 2.716073 2.716745 1.413358 17 O 5.360876 4.466765 3.692988 3.693238 1.409943 18 H 4.749951 2.424149 1.794115 3.793525 3.267368 19 H 5.923884 5.604558 3.793517 1.794129 3.267297 16 17 18 19 16 O 0.000000 17 O 2.624042 0.000000 18 H 3.797942 3.893853 0.000000 19 H 3.798607 3.893887 5.094237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8729505 0.6806994 0.6419337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9120016157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318694470855E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375559 -0.000148617 -0.000750566 2 6 0.000375027 0.000147343 -0.000749920 3 6 0.000254757 -0.000016996 0.000057377 4 6 0.000057665 0.000020681 0.000424185 5 6 0.000057095 -0.000019831 0.000426371 6 6 0.000254714 0.000017009 0.000059395 7 6 0.003019054 -0.001118494 -0.004527913 8 6 0.003018328 0.001115379 -0.004525275 9 1 0.000013854 -0.000002000 0.000032094 10 1 -0.000015346 -0.000002087 0.000076408 11 1 -0.000015494 0.000002217 0.000076850 12 1 0.000013834 0.000002007 0.000032480 13 1 0.000115831 -0.000035245 -0.000091459 14 1 0.000115762 0.000035216 -0.000091433 15 16 -0.007083180 0.000002067 0.008360929 16 8 -0.000831047 0.000001130 -0.000018870 17 8 -0.000664099 0.000000602 0.002695968 18 1 0.000468879 -0.000079904 -0.000743569 19 1 0.000468805 0.000079524 -0.000743051 ------------------------------------------------------------------- Cartesian Forces: Max 0.008360929 RMS 0.001843684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005657379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19820 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697405 -0.743041 -0.683324 2 6 0 0.697421 0.742752 -0.683604 3 6 0 1.854118 1.415820 -0.072625 4 6 0 2.896161 0.728458 0.434667 5 6 0 2.896259 -0.728378 0.434719 6 6 0 1.854246 -1.415912 -0.072402 7 6 0 -0.335011 -1.475973 -1.148018 8 6 0 -0.334873 1.475517 -1.148831 9 1 0 1.834143 2.506078 -0.065688 10 1 0 3.761664 1.229861 0.866459 11 1 0 3.761874 -1.229636 0.866453 12 1 0 1.834403 -2.506171 -0.065364 13 1 0 -1.146796 -1.096962 -1.756263 14 1 0 -1.146544 1.096231 -1.757055 15 16 0 -1.852878 0.000263 0.447218 16 8 0 -3.102354 -0.000411 -0.211111 17 8 0 -1.378332 0.000517 1.773802 18 1 0 -0.381373 -2.552103 -1.038314 19 1 0 -0.381236 2.551693 -1.039602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485793 0.000000 3 C 2.524207 1.471144 0.000000 4 C 2.872236 2.466818 1.347467 0.000000 5 C 2.466818 2.872239 2.437425 1.456836 0.000000 6 C 1.471143 2.524212 2.831733 2.437422 1.347466 7 C 1.348707 2.490851 3.783018 4.219583 3.674923 8 C 2.490842 1.348707 2.439972 3.674934 4.219596 9 H 3.497202 2.187070 1.090462 2.130298 3.440959 10 H 3.960284 3.468365 2.134289 1.089470 2.184039 11 H 3.468365 3.960286 3.394089 2.184040 1.089470 12 H 2.187068 3.497206 3.922048 3.440957 2.130298 13 H 2.162761 2.817141 4.260774 4.947508 4.613301 14 H 2.817085 2.162742 3.455925 4.613282 4.947457 15 S 2.886966 2.886880 4.001982 4.804560 4.804724 16 O 3.900340 3.900491 5.156695 6.077044 6.077037 17 O 3.301369 3.301289 3.982601 4.538113 4.538343 18 H 2.135997 3.485066 4.655576 4.865592 4.029723 19 H 3.485064 2.136001 2.687389 4.029762 4.865640 6 7 8 9 10 6 C 0.000000 7 C 2.439960 0.000000 8 C 3.783029 2.951490 0.000000 9 H 3.922047 4.661909 2.634365 0.000000 10 H 3.394085 5.306825 4.572018 2.492582 0.000000 11 H 2.134289 4.572006 5.306841 4.305879 2.459497 12 H 1.090462 2.634351 4.661920 5.012249 4.305876 13 H 3.455919 1.082870 2.765112 4.972518 6.032060 14 H 4.260712 2.765094 1.082869 3.705791 5.566973 15 S 4.002290 2.651032 2.651054 4.487349 5.762877 16 O 5.156624 3.273113 3.273627 5.538288 7.056165 17 O 3.983002 3.435925 3.436017 4.470073 5.362286 18 H 2.687361 1.082700 4.029404 5.607112 5.924201 19 H 4.655615 4.029390 1.082698 2.420432 4.748044 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 5.566982 3.705747 0.000000 14 H 6.032000 4.972441 2.193193 0.000000 15 S 5.763146 4.487872 2.560816 2.561030 0.000000 16 O 7.056186 5.538199 2.722889 2.723556 1.412299 17 O 5.362675 4.470759 3.703974 3.704223 1.408907 18 H 4.748005 2.420414 1.794089 3.796368 3.299500 19 H 5.924260 5.607155 3.796362 1.794103 3.299418 16 17 18 19 16 O 0.000000 17 O 2.629093 0.000000 18 H 3.820881 3.926550 0.000000 19 H 3.821532 3.926568 5.103795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594924 0.6779863 0.6406415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6006671518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.397186341780E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460538 -0.000115421 -0.000812428 2 6 0.000460056 0.000114166 -0.000811845 3 6 0.000254210 -0.000018502 0.000023938 4 6 0.000043404 0.000014135 0.000445678 5 6 0.000042912 -0.000013351 0.000447638 6 6 0.000254206 0.000018472 0.000025762 7 6 0.002746269 -0.000798781 -0.004216355 8 6 0.002745592 0.000795935 -0.004213916 9 1 0.000012920 -0.000002304 0.000026903 10 1 -0.000018397 -0.000001553 0.000080478 11 1 -0.000018526 0.000001676 0.000080872 12 1 0.000012907 0.000002308 0.000027252 13 1 0.000124166 -0.000013055 -0.000121653 14 1 0.000124102 0.000013000 -0.000121614 15 16 -0.006427858 0.000002358 0.007723033 16 8 -0.000778724 0.000000878 0.000140937 17 8 -0.000858788 0.000000368 0.002621867 18 1 0.000410541 -0.000046979 -0.000673506 19 1 0.000410471 0.000046648 -0.000673041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723033 RMS 0.001699922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 33 Maximum DWI gradient std dev = 0.005328833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44244 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699243 -0.743376 -0.686382 2 6 0 0.699257 0.743082 -0.686660 3 6 0 1.855110 1.415755 -0.072564 4 6 0 2.896252 0.728551 0.436315 5 6 0 2.896348 -0.728469 0.436374 6 6 0 1.855238 -1.415847 -0.072333 7 6 0 -0.325436 -1.478320 -1.162864 8 6 0 -0.325301 1.477854 -1.163668 9 1 0 1.834711 2.506005 -0.064641 10 1 0 3.760826 1.229827 0.870054 11 1 0 3.761031 -1.229597 0.870064 12 1 0 1.834971 -2.506099 -0.064302 13 1 0 -1.142174 -1.096277 -1.762089 14 1 0 -1.141923 1.095544 -1.762879 15 16 0 -1.861196 0.000266 0.457347 16 8 0 -3.104468 -0.000409 -0.210544 17 8 0 -1.380935 0.000518 1.780867 18 1 0 -0.365088 -2.555783 -1.065699 19 1 0 -0.364954 2.555357 -1.066968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486458 0.000000 3 C 2.524806 1.471597 0.000000 4 C 2.872955 2.467402 1.347288 0.000000 5 C 2.467403 2.872956 2.437394 1.457020 0.000000 6 C 1.471597 2.524810 2.831602 2.437391 1.347287 7 C 1.348015 2.492267 3.784072 4.219826 3.674199 8 C 2.492259 1.348015 2.438966 3.674208 4.219836 9 H 3.497760 2.187250 1.090470 2.130063 3.440917 10 H 3.960974 3.468931 2.134210 1.089447 2.184106 11 H 3.468931 3.960974 3.393961 2.184108 1.089447 12 H 2.187248 3.497764 3.921914 3.440915 2.130063 13 H 2.161596 2.816142 4.260106 4.946904 4.612828 14 H 2.816090 2.161578 3.455706 4.612808 4.946855 15 S 2.901201 2.901112 4.011900 4.812916 4.813078 16 O 3.904694 3.904841 5.159648 6.079346 6.079339 17 O 3.311773 3.311690 3.988745 4.542266 4.542492 18 H 2.135767 3.486978 4.657114 4.866132 4.028929 19 H 3.486976 2.135771 2.686301 4.028963 4.866173 6 7 8 9 10 6 C 0.000000 7 C 2.438955 0.000000 8 C 3.784080 2.956174 0.000000 9 H 3.921913 4.663387 2.632605 0.000000 10 H 3.393957 5.307010 4.570993 2.492429 0.000000 11 H 2.134209 4.570982 5.307021 4.305706 2.459424 12 H 1.090470 2.632589 4.663395 5.012104 4.305703 13 H 3.455702 1.082629 2.766141 4.971882 6.031446 14 H 4.260047 2.766124 1.082629 3.705909 5.566625 15 S 4.012209 2.677659 2.677673 4.495657 5.769686 16 O 5.159578 3.288487 3.288993 5.540657 7.057862 17 O 3.989142 3.459276 3.459360 4.474790 5.364558 18 H 2.686276 1.082562 4.035023 5.609183 5.924622 19 H 4.657146 4.035010 1.082560 2.417772 4.746698 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566635 3.705869 0.000000 14 H 6.031387 4.971810 2.191822 0.000000 15 S 5.769951 4.496180 2.577847 2.578060 0.000000 16 O 7.057882 5.540570 2.731083 2.731746 1.411313 17 O 5.364939 4.475469 3.716517 3.716765 1.407961 18 H 4.746663 2.417752 1.794151 3.797595 3.330375 19 H 5.924671 5.609219 3.797591 1.794164 3.330281 16 17 18 19 16 O 0.000000 17 O 2.633682 0.000000 18 H 3.842581 3.958479 0.000000 19 H 3.843220 3.958483 5.111140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8462672 0.6751895 0.6393756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2903809679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.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) = -0.469242298220E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534933 -0.000089183 -0.000869714 2 6 0.000534496 0.000087973 -0.000869204 3 6 0.000255205 -0.000014953 -0.000011694 4 6 0.000024365 0.000010051 0.000464558 5 6 0.000023949 -0.000009342 0.000466301 6 6 0.000255227 0.000014887 -0.000010046 7 6 0.002474660 -0.000522868 -0.003884971 8 6 0.002474022 0.000520303 -0.003882739 9 1 0.000012614 -0.000002143 0.000021068 10 1 -0.000021663 -0.000001299 0.000084245 11 1 -0.000021777 0.000001414 0.000084598 12 1 0.000012603 0.000002144 0.000021386 13 1 0.000128348 0.000007216 -0.000143312 14 1 0.000128295 -0.000007284 -0.000143263 15 16 -0.005754912 0.000002551 0.007054016 16 8 -0.000729148 0.000000659 0.000288175 17 8 -0.001036088 0.000000162 0.002531546 18 1 0.000352469 -0.000020785 -0.000600682 19 1 0.000352402 0.000020498 -0.000600268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007054016 RMS 0.001554047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004992852 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68667 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701542 -0.743635 -0.689941 2 6 0 0.701555 0.743337 -0.690217 3 6 0 1.856192 1.415706 -0.072650 4 6 0 2.896276 0.728629 0.438195 5 6 0 2.896370 -0.728544 0.438261 6 6 0 1.856321 -1.415799 -0.072414 7 6 0 -0.316047 -1.479905 -1.177799 8 6 0 -0.315913 1.479430 -1.178594 9 1 0 1.835339 2.505941 -0.063784 10 1 0 3.759758 1.229797 0.874172 11 1 0 3.759959 -1.229563 0.874198 12 1 0 1.835598 -2.506036 -0.063431 13 1 0 -1.136772 -1.094802 -1.769194 14 1 0 -1.136522 1.094067 -1.769981 15 16 0 -1.869306 0.000270 0.467441 16 8 0 -3.106638 -0.000407 -0.209505 17 8 0 -1.384289 0.000518 1.788316 18 1 0 -0.349888 -2.558415 -1.092350 19 1 0 -0.349756 2.557973 -1.093601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.525276 1.471957 0.000000 4 C 2.873519 2.467860 1.347149 0.000000 5 C 2.467861 2.873519 2.437377 1.457173 0.000000 6 C 1.471957 2.525279 2.831505 2.437375 1.347149 7 C 1.347437 2.493201 3.784778 4.219962 3.673665 8 C 2.493194 1.347437 2.438282 3.673672 4.219968 9 H 3.498187 2.187387 1.090470 2.129885 3.440891 10 H 3.961511 3.469375 2.134150 1.089425 2.184160 11 H 3.469376 3.961510 3.393861 2.184161 1.089425 12 H 2.187385 3.498190 3.921807 3.440890 2.129885 13 H 2.160440 2.814674 4.258961 4.946003 4.612292 14 H 2.814625 2.160423 3.455535 4.612271 4.945954 15 S 2.915851 2.915757 4.021752 4.821009 4.821171 16 O 3.909661 3.909805 5.162731 6.081611 6.081603 17 O 3.323585 3.323500 3.995832 4.547110 4.547332 18 H 2.135618 3.488381 4.658349 4.866703 4.028571 19 H 3.488379 2.135622 2.685763 4.028601 4.866737 6 7 8 9 10 6 C 0.000000 7 C 2.438271 0.000000 8 C 3.784783 2.959335 0.000000 9 H 3.921806 4.664382 2.631428 0.000000 10 H 3.393858 5.307095 4.570258 2.492327 0.000000 11 H 2.134150 4.570250 5.307102 4.305573 2.459360 12 H 1.090471 2.631413 4.664389 5.011977 4.305570 13 H 3.455533 1.082424 2.765734 4.970636 6.030518 14 H 4.258905 2.765718 1.082424 3.706272 5.566285 15 S 4.022062 2.703765 2.703770 4.503885 5.776117 16 O 5.162663 3.303621 3.304118 5.543118 7.059402 17 O 3.996226 3.482906 3.482982 4.480338 5.367309 18 H 2.685739 1.082419 4.038908 5.610781 5.925111 19 H 4.658376 4.038897 1.082417 2.416169 4.745976 11 12 13 14 15 11 H 0.000000 12 H 2.492327 0.000000 13 H 5.566296 3.706237 0.000000 14 H 6.030461 4.970569 2.188870 0.000000 15 S 5.776380 4.504409 2.595828 2.596039 0.000000 16 O 7.059419 5.543033 2.740567 2.741225 1.410407 17 O 5.367681 4.481010 3.730532 3.730779 1.407108 18 H 4.745945 2.416147 1.794287 3.797184 3.359828 19 H 5.925152 5.610812 3.797182 1.794300 3.359722 16 17 18 19 16 O 0.000000 17 O 2.637760 0.000000 18 H 3.862965 3.989531 0.000000 19 H 3.863591 3.989522 5.116388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332590 0.6723159 0.6381340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9809592745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000420 0.000000 -0.000623 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) = -0.534998663170E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595333 -0.000068802 -0.000918110 2 6 0.000594943 0.000067656 -0.000917676 3 6 0.000257573 -0.000008928 -0.000049910 4 6 0.000001759 0.000007740 0.000480726 5 6 0.000001412 -0.000007110 0.000482273 6 6 0.000257609 0.000008829 -0.000048414 7 6 0.002214390 -0.000298539 -0.003547887 8 6 0.002213786 0.000296252 -0.003545871 9 1 0.000012988 -0.000001713 0.000014527 10 1 -0.000025113 -0.000001245 0.000087608 11 1 -0.000025211 0.000001352 0.000087918 12 1 0.000012980 0.000001710 0.000014813 13 1 0.000128894 0.000023869 -0.000156906 14 1 0.000128845 -0.000023943 -0.000156846 15 16 -0.005091936 0.000002677 0.006383247 16 8 -0.000683585 0.000000465 0.000417901 17 8 -0.001190729 -0.000000023 0.002430446 18 1 0.000298063 -0.000001530 -0.000529100 19 1 0.000298000 0.000001283 -0.000528740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383247 RMS 0.001411885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004630073 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93089 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704309 -0.743833 -0.694040 2 6 0 0.704319 0.743530 -0.694314 3 6 0 1.857385 1.415685 -0.072924 4 6 0 2.896204 0.728696 0.440331 5 6 0 2.896297 -0.728609 0.440403 6 6 0 1.857514 -1.415778 -0.072681 7 6 0 -0.306853 -1.480797 -1.192752 8 6 0 -0.306722 1.480312 -1.193539 9 1 0 1.836069 2.505898 -0.063200 10 1 0 3.758418 1.229767 0.878873 11 1 0 3.758615 -1.229527 0.878914 12 1 0 1.836328 -2.505993 -0.062832 13 1 0 -1.130686 -1.092576 -1.777437 14 1 0 -1.130438 1.091838 -1.778220 15 16 0 -1.877154 0.000275 0.477450 16 8 0 -3.108878 -0.000406 -0.207965 17 8 0 -1.388448 0.000518 1.796158 18 1 0 -0.335826 -2.560101 -1.118089 19 1 0 -0.335698 2.559645 -1.119324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487362 0.000000 3 C 2.525646 1.472236 0.000000 4 C 2.873942 2.468197 1.347045 0.000000 5 C 2.468199 2.873942 2.437383 1.457305 0.000000 6 C 1.472236 2.525647 2.831463 2.437381 1.347044 7 C 1.346951 2.493700 3.785175 4.220000 3.673303 8 C 2.493693 1.346952 2.437891 3.673308 4.220003 9 H 3.498513 2.187488 1.090465 2.129760 3.440892 10 H 3.961910 3.469707 2.134107 1.089405 2.184203 11 H 3.469708 3.961909 3.393791 2.184204 1.089405 12 H 2.187487 3.498515 3.921747 3.440890 2.129760 13 H 2.159300 2.812772 4.257382 4.944833 4.611711 14 H 2.812726 2.159283 3.455430 4.611690 4.944786 15 S 2.930876 2.930778 4.031510 4.828760 4.828921 16 O 3.915271 3.915412 5.165977 6.083822 6.083814 17 O 3.336881 3.336794 4.003948 4.552665 4.552882 18 H 2.135539 3.489336 4.659337 4.867328 4.028633 19 H 3.489333 2.135543 2.685742 4.028658 4.867356 6 7 8 9 10 6 C 0.000000 7 C 2.437882 0.000000 8 C 3.785178 2.961110 0.000000 9 H 3.921746 4.664948 2.630788 0.000000 10 H 3.393788 5.307091 4.569796 2.492277 0.000000 11 H 2.134106 4.569789 5.307095 4.305481 2.459294 12 H 1.090466 2.630773 4.664953 5.011891 4.305478 13 H 3.455428 1.082253 2.763984 4.968829 6.029311 14 H 4.257329 2.763968 1.082253 3.706888 5.565975 15 S 4.031822 2.729284 2.729280 4.512036 5.782081 16 O 5.165910 3.318540 3.319030 5.545720 7.060758 17 O 4.004338 3.506811 3.506880 4.486831 5.370540 18 H 2.685720 1.082271 4.041222 5.611975 5.925689 19 H 4.659359 4.041212 1.082269 2.415545 4.745857 11 12 13 14 15 11 H 0.000000 12 H 2.492276 0.000000 13 H 5.565988 3.706856 0.000000 14 H 6.029257 4.968767 2.184415 0.000000 15 S 5.782342 4.512563 2.614584 2.614793 0.000000 16 O 7.060773 5.545637 2.751240 2.751894 1.409588 17 O 5.370904 4.487496 3.745915 3.746162 1.406352 18 H 4.745830 2.415522 1.794483 3.795239 3.387766 19 H 5.925722 5.612001 3.795239 1.794494 3.387647 16 17 18 19 16 O 0.000000 17 O 2.641286 0.000000 18 H 3.882033 4.019654 0.000000 19 H 3.882649 4.019633 5.119746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8204482 0.6693755 0.6369136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6721665673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594791123712E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=6.21D-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=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639520 -0.000053165 -0.000954237 2 6 0.000639174 0.000052089 -0.000953879 3 6 0.000260876 -0.000002632 -0.000090139 4 6 -0.000023036 0.000006639 0.000493699 5 6 -0.000023323 -0.000006086 0.000495064 6 6 0.000260914 0.000002508 -0.000088783 7 6 0.001972591 -0.000128023 -0.003216286 8 6 0.001972026 0.000126007 -0.003214495 9 1 0.000014023 -0.000001182 0.000007328 10 1 -0.000028652 -0.000001319 0.000090363 11 1 -0.000028737 0.000001417 0.000090632 12 1 0.000014016 0.000001178 0.000007584 13 1 0.000126409 0.000035881 -0.000163364 14 1 0.000126362 -0.000035959 -0.000163298 15 16 -0.004459842 0.000002759 0.005733473 16 8 -0.000642217 0.000000287 0.000526809 17 8 -0.001319207 -0.000000189 0.002322440 18 1 0.000249581 0.000011345 -0.000461610 19 1 0.000249523 -0.000011554 -0.000461300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733473 RMS 0.001277466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004243657 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17512 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707530 -0.743982 -0.698697 2 6 0 0.707539 0.743674 -0.698969 3 6 0 1.858705 1.415694 -0.073430 4 6 0 2.896011 0.728756 0.442742 5 6 0 2.896103 -0.728665 0.442820 6 6 0 1.858834 -1.415788 -0.073181 7 6 0 -0.297861 -1.481095 -1.207647 8 6 0 -0.297733 1.480601 -1.208426 9 1 0 1.836949 2.505882 -0.062984 10 1 0 3.756767 1.229733 0.884204 11 1 0 3.756959 -1.229488 0.884260 12 1 0 1.837208 -2.505977 -0.062602 13 1 0 -1.124025 -1.089710 -1.786646 14 1 0 -1.123779 1.088968 -1.787425 15 16 0 -1.884691 0.000280 0.487327 16 8 0 -3.111196 -0.000405 -0.205911 17 8 0 -1.393448 0.000517 1.804391 18 1 0 -0.322886 -2.560981 -1.142781 19 1 0 -0.322760 2.560511 -1.144001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487655 0.000000 3 C 2.525938 1.472445 0.000000 4 C 2.874245 2.468428 1.346968 0.000000 5 C 2.468430 2.874244 2.437414 1.457421 0.000000 6 C 1.472445 2.525938 2.831482 2.437412 1.346967 7 C 1.346543 2.493828 3.785315 4.219957 3.673090 8 C 2.493821 1.346543 2.437755 3.673094 4.219959 9 H 3.498762 2.187561 1.090455 2.129683 3.440922 10 H 3.962192 3.469940 2.134077 1.089388 2.184236 11 H 3.469941 3.962190 3.393749 2.184236 1.089388 12 H 2.187560 3.498764 3.921745 3.440921 2.129682 13 H 2.158183 2.810509 4.255448 4.943448 4.611106 14 H 2.810467 2.158168 3.455393 4.611086 4.943403 15 S 2.946216 2.946114 4.041146 4.836091 4.836252 16 O 3.921531 3.921669 5.169410 6.085964 6.085955 17 O 3.351691 3.351603 4.013158 4.558934 4.559148 18 H 2.135522 3.489912 4.660128 4.868012 4.029069 19 H 3.489909 2.135525 2.686171 4.029090 4.868034 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785317 2.961696 0.000000 9 H 3.921744 4.665153 2.630610 0.000000 10 H 3.393746 5.307017 4.569573 2.492272 0.000000 11 H 2.134076 4.569567 5.307018 4.305427 2.459221 12 H 1.090455 2.630595 4.665157 5.011860 4.305424 13 H 3.455392 1.082114 2.761085 4.966554 6.027884 14 H 4.255398 2.761070 1.082113 3.707729 5.565711 15 S 4.041459 2.754167 2.754154 4.520121 5.787496 16 O 5.169344 3.333282 3.333765 5.548517 7.061904 17 O 4.013543 3.530985 3.531049 4.494376 5.374237 18 H 2.686152 1.082121 4.042192 5.612838 5.926359 19 H 4.660146 4.042184 1.082120 2.415766 4.746275 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565724 3.707701 0.000000 14 H 6.027831 4.966497 2.178678 0.000000 15 S 5.787755 4.520651 2.633941 2.634146 0.000000 16 O 7.061917 5.548435 2.762997 2.763647 1.408862 17 O 5.374593 4.495033 3.762543 3.762790 1.405695 18 H 4.746252 2.415744 1.794721 3.791981 3.414168 19 H 5.926386 5.612859 3.791982 1.794732 3.414036 16 17 18 19 16 O 0.000000 17 O 2.644234 0.000000 18 H 3.899865 4.048851 0.000000 19 H 3.900471 4.048822 5.121492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078123 0.6663811 0.6357104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3637251308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000391 0.000000 -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) = -0.649070164405E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-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 0.000666801 -0.000041259 -0.000976106 2 6 0.000666499 0.000040266 -0.000975820 3 6 0.000264472 0.000002388 -0.000130885 4 6 -0.000048551 0.000006327 0.000502654 5 6 -0.000048785 -0.000005848 0.000503852 6 6 0.000264503 -0.000002531 -0.000129655 7 6 0.001753544 -0.000008564 -0.002898720 8 6 0.001753021 0.000006798 -0.002897160 9 1 0.000015603 -0.000000679 -0.000000293 10 1 -0.000032145 -0.000001460 0.000092277 11 1 -0.000032218 0.000001549 0.000092511 12 1 0.000015595 0.000000672 -0.000000063 13 1 0.000121626 0.000042974 -0.000163937 14 1 0.000121584 -0.000043050 -0.000163867 15 16 -0.003873656 0.000002807 0.005121569 16 8 -0.000604463 0.000000126 0.000613116 17 8 -0.001419739 -0.000000338 0.002210241 18 1 0.000208181 0.000018853 -0.000399989 19 1 0.000208128 -0.000019032 -0.000399727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121569 RMS 0.001153319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003853318 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41934 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711175 -0.744092 -0.703908 2 6 0 0.711182 0.743780 -0.704179 3 6 0 1.860164 1.415733 -0.074208 4 6 0 2.895673 0.728809 0.445438 5 6 0 2.895763 -0.728716 0.445522 6 6 0 1.860293 -1.415827 -0.073953 7 6 0 -0.289068 -1.480920 -1.222409 8 6 0 -0.288942 1.480417 -1.223180 9 1 0 1.838031 2.505894 -0.063233 10 1 0 3.754769 1.229694 0.890188 11 1 0 3.754958 -1.229445 0.890258 12 1 0 1.838289 -2.505990 -0.062838 13 1 0 -1.116907 -1.086367 -1.796637 14 1 0 -1.116663 1.085621 -1.797411 15 16 0 -1.891879 0.000285 0.497032 16 8 0 -3.113595 -0.000405 -0.203344 17 8 0 -1.399304 0.000515 1.813004 18 1 0 -0.310981 -2.561217 -1.166334 19 1 0 -0.310859 2.560735 -1.167539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487872 0.000000 3 C 2.526171 1.472597 0.000000 4 C 2.874450 2.468571 1.346913 0.000000 5 C 2.468573 2.874448 2.437467 1.457526 0.000000 6 C 1.472597 2.526171 2.831559 2.437466 1.346912 7 C 1.346196 2.493663 3.785256 4.219857 3.673003 8 C 2.493656 1.346197 2.437822 3.673006 4.219856 9 H 3.498954 2.187612 1.090441 2.129644 3.440979 10 H 3.962378 3.470092 2.134057 1.089374 2.184260 11 H 3.470094 3.962375 3.393730 2.184261 1.089374 12 H 2.187610 3.498956 3.921800 3.440978 2.129643 13 H 2.157103 2.807991 4.253259 4.941919 4.610500 14 H 2.807952 2.157088 3.455416 4.610480 4.941875 15 S 2.961797 2.961691 4.050633 4.842939 4.843099 16 O 3.928422 3.928558 5.173046 6.088019 6.088009 17 O 3.367997 3.367908 4.023499 4.565904 4.566113 18 H 2.135553 3.490188 4.660766 4.868749 4.029808 19 H 3.490185 2.135555 2.686958 4.029825 4.868766 6 7 8 9 10 6 C 0.000000 7 C 2.437815 0.000000 8 C 3.785256 2.961337 0.000000 9 H 3.921799 4.665075 2.630797 0.000000 10 H 3.393728 5.306893 4.569550 2.492305 0.000000 11 H 2.134057 4.569546 5.306892 4.305405 2.459139 12 H 1.090442 2.630783 4.665077 5.011884 4.305402 13 H 3.455417 1.082002 2.757310 4.963938 6.026309 14 H 4.253213 2.757295 1.082001 3.708741 5.565501 15 S 4.050949 2.778390 2.778367 4.528156 5.792292 16 O 5.172981 3.347891 3.348367 5.551555 7.062817 17 O 4.023879 3.555420 3.555478 4.503057 5.378377 18 H 2.686941 1.081973 4.042094 5.613439 5.927109 19 H 4.660781 4.042086 1.081972 2.416656 4.747130 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 5.565514 3.708716 0.000000 14 H 6.026258 4.963885 2.171988 0.000000 15 S 5.792550 4.528689 2.653735 2.653937 0.000000 16 O 7.062828 5.551474 2.775727 2.776372 1.408233 17 O 5.378725 4.503705 3.780287 3.780534 1.405138 18 H 4.747110 2.416634 1.794988 3.787719 3.439087 19 H 5.927129 5.613457 3.787721 1.794998 3.438942 16 17 18 19 16 O 0.000000 17 O 2.646593 0.000000 18 H 3.916600 4.077178 0.000000 19 H 3.917198 4.077141 5.121953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7953274 0.6633467 0.6345198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0553517675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698337119798E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678055 -0.000032218 -0.000983196 2 6 0.000677795 0.000031312 -0.000982978 3 6 0.000267629 0.000005358 -0.000169942 4 6 -0.000073306 0.000006518 0.000506631 5 6 -0.000073498 -0.000006107 0.000507679 6 6 0.000267647 -0.000005512 -0.000168828 7 6 0.001559054 0.000066529 -0.002601347 8 6 0.001558581 -0.000068067 -0.002600016 9 1 0.000017531 -0.000000285 -0.000007932 10 1 -0.000035426 -0.000001625 0.000093134 11 1 -0.000035490 0.000001706 0.000093335 12 1 0.000017521 0.000000276 -0.000007727 13 1 0.000115250 0.000045556 -0.000160058 14 1 0.000115212 -0.000045631 -0.000159991 15 16 -0.003343160 0.000002835 0.004559052 16 8 -0.000569332 -0.000000022 0.000676367 17 8 -0.001492102 -0.000000472 0.002095821 18 1 0.000174044 0.000022213 -0.000345112 19 1 0.000173996 -0.000022365 -0.000344894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559052 RMS 0.001040752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003482601 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66357 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715200 -0.744175 -0.709648 2 6 0 0.715206 0.743857 -0.709919 3 6 0 1.861771 1.415794 -0.075291 4 6 0 2.895172 0.728857 0.448417 5 6 0 2.895262 -0.728763 0.448507 6 6 0 1.861900 -1.415889 -0.075030 7 6 0 -0.280463 -1.480405 -1.236972 8 6 0 -0.280340 1.479893 -1.237736 9 1 0 1.839356 2.505931 -0.064030 10 1 0 3.752405 1.229653 0.896821 11 1 0 3.752591 -1.229399 0.896904 12 1 0 1.839614 -2.506027 -0.063621 13 1 0 -1.109445 -1.082742 -1.807225 14 1 0 -1.109202 1.081992 -1.807995 15 16 0 -1.898691 0.000292 0.506532 16 8 0 -3.116076 -0.000405 -0.200285 17 8 0 -1.406008 0.000513 1.821976 18 1 0 -0.299982 -2.560981 -1.188701 19 1 0 -0.299863 2.560487 -1.189893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488032 0.000000 3 C 2.526360 1.472705 0.000000 4 C 2.874581 2.468647 1.346874 0.000000 5 C 2.468649 2.874578 2.437538 1.457620 0.000000 6 C 1.472705 2.526360 2.831683 2.437537 1.346874 7 C 1.345902 2.493288 3.785054 4.219720 3.673014 8 C 2.493282 1.345902 2.438037 3.673016 4.219718 9 H 3.499104 2.187644 1.090425 2.129634 3.441057 10 H 3.962493 3.470185 2.134045 1.089362 2.184278 11 H 3.470187 3.962490 3.393731 2.184279 1.089362 12 H 2.187643 3.499106 3.921901 3.441056 2.129633 13 H 2.156068 2.805333 4.250929 4.940321 4.609913 14 H 2.805297 2.156055 3.455483 4.609893 4.940280 15 S 2.977541 2.977431 4.059955 4.849258 4.849419 16 O 3.935902 3.936036 5.176891 6.089971 6.089961 17 O 3.385736 3.385646 4.034975 4.573544 4.573749 18 H 2.135620 3.490243 4.661287 4.869518 4.030764 19 H 3.490240 2.135623 2.687995 4.030779 4.869532 6 7 8 9 10 6 C 0.000000 7 C 2.438030 0.000000 8 C 3.785054 2.960299 0.000000 9 H 3.921900 4.664793 2.631245 0.000000 10 H 3.393729 5.306742 4.569681 2.492363 0.000000 11 H 2.134045 4.569678 5.306739 4.305409 2.459052 12 H 1.090426 2.631232 4.664795 5.011958 4.305407 13 H 3.455485 1.081913 2.752968 4.961121 6.024667 14 H 4.250885 2.752954 1.081912 3.709853 5.565344 15 S 4.060274 2.801951 2.801919 4.536161 5.796424 16 O 5.176826 3.362413 3.362884 5.554871 7.063478 17 O 4.035350 3.580102 3.580158 4.512929 5.382929 18 H 2.687980 1.081830 4.041220 5.613844 5.927913 19 H 4.661298 4.041213 1.081828 2.418016 4.748301 11 12 13 14 15 11 H 0.000000 12 H 2.492362 0.000000 13 H 5.565358 3.709831 0.000000 14 H 6.024619 4.961072 2.164734 0.000000 15 S 5.796681 4.536698 2.673825 2.674023 0.000000 16 O 7.063486 5.554789 2.789315 2.789956 1.407700 17 O 5.383269 4.513566 3.799012 3.799260 1.404681 18 H 4.748285 2.417995 1.795269 3.782805 3.462629 19 H 5.927929 5.613859 3.782808 1.795279 3.462471 16 17 18 19 16 O 0.000000 17 O 2.648372 0.000000 18 H 3.932416 4.104719 0.000000 19 H 3.933008 4.104678 5.121468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829718 0.6602866 0.6333371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7468144899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.743099878986E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-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= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675389 -0.000025332 -0.000976247 2 6 0.000675171 0.000024514 -0.000976090 3 6 0.000269642 0.000006171 -0.000204862 4 6 -0.000095939 0.000007044 0.000504758 5 6 -0.000096098 -0.000006694 0.000505672 6 6 0.000269642 -0.000006331 -0.000203857 7 6 0.001388919 0.000106367 -0.002328177 8 6 0.001388503 -0.000107703 -0.002327066 9 1 0.000019561 -0.000000045 -0.000015100 10 1 -0.000038323 -0.000001791 0.000092783 11 1 -0.000038378 0.000001864 0.000092954 12 1 0.000019550 0.000000035 -0.000014917 13 1 0.000107928 0.000044531 -0.000153168 14 1 0.000107894 -0.000044602 -0.000153104 15 16 -0.002873586 0.000002848 0.004052673 16 8 -0.000535690 -0.000000157 0.000717236 17 8 -0.001537392 -0.000000589 0.001980689 18 1 0.000146626 0.000022631 -0.000297176 19 1 0.000146583 -0.000022761 -0.000296999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052673 RMS 0.000940125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156425 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90781 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719554 -0.744235 -0.715877 2 6 0 0.719558 0.743913 -0.716146 3 6 0 1.863526 1.415870 -0.076697 4 6 0 2.894500 0.728901 0.451664 5 6 0 2.894588 -0.728804 0.451760 6 6 0 1.863655 -1.415966 -0.076430 7 6 0 -0.272031 -1.479676 -1.251283 8 6 0 -0.271910 1.479156 -1.252040 9 1 0 1.840955 2.505987 -0.065426 10 1 0 3.749668 1.229611 0.904066 11 1 0 3.749850 -1.229352 0.904162 12 1 0 1.841212 -2.506085 -0.065004 13 1 0 -1.101739 -1.079027 -1.818245 14 1 0 -1.101498 1.078273 -1.819010 15 16 0 -1.905118 0.000299 0.515809 16 8 0 -3.118630 -0.000406 -0.196773 17 8 0 -1.413530 0.000510 1.831278 18 1 0 -0.289736 -2.560430 -1.209877 19 1 0 -0.289619 2.559925 -1.211058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 C 2.526515 1.472781 0.000000 4 C 2.874661 2.468679 1.346848 0.000000 5 C 2.468681 2.874657 2.437619 1.457705 0.000000 6 C 1.472781 2.526514 2.831837 2.437618 1.346848 7 C 1.345650 2.492783 3.784765 4.219569 3.673097 8 C 2.492778 1.345650 2.438344 3.673098 4.219566 9 H 3.499224 2.187664 1.090409 2.129642 3.441148 10 H 3.962559 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962555 3.393745 2.184293 1.089353 12 H 2.187662 3.499226 3.922036 3.441147 2.129641 13 H 2.155089 2.802652 4.248564 4.938726 4.609361 14 H 2.802619 2.155076 3.455574 4.609341 4.938687 15 S 2.993374 2.993260 4.069101 4.855030 4.855191 16 O 3.943908 3.944040 5.180940 6.091806 6.091794 17 O 3.404804 3.404715 4.047556 4.581813 4.582014 18 H 2.135712 3.490148 4.661716 4.870296 4.031850 19 H 3.490145 2.135715 2.689176 4.031862 4.870306 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784763 2.958832 0.000000 9 H 3.922035 4.664384 2.631850 0.000000 10 H 3.393744 5.306583 4.569919 2.492435 0.000000 11 H 2.134038 4.569917 5.306579 4.305432 2.458963 12 H 1.090409 2.631838 4.664385 5.012072 4.305429 13 H 3.455577 1.081841 2.748364 4.958240 6.023033 14 H 4.248523 2.748351 1.081840 3.710991 5.565237 15 S 4.069423 2.824874 2.824833 4.544158 5.799875 16 O 5.180874 3.376885 3.377352 5.558484 7.063873 17 O 4.047925 3.605017 3.605072 4.524000 5.387859 18 H 2.689162 1.081692 4.039846 5.614107 5.928739 19 H 4.661726 4.039839 1.081691 2.419655 4.749666 11 12 13 14 15 11 H 0.000000 12 H 2.492434 0.000000 13 H 5.565251 3.710971 0.000000 14 H 6.022988 4.958196 2.157300 0.000000 15 S 5.800132 4.544700 2.694099 2.694293 0.000000 16 O 7.063879 5.558401 2.803649 2.804287 1.407262 17 O 5.388191 4.524627 3.818590 3.818840 1.404321 18 H 4.749652 2.419634 1.795554 3.777587 3.484937 19 H 5.928751 5.614120 3.777590 1.795563 3.484766 16 17 18 19 16 O 0.000000 17 O 2.649596 0.000000 18 H 3.947499 4.131580 0.000000 19 H 3.948085 4.131536 5.120355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707294 0.6572140 0.6321575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4379900913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783844665790E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661598 -0.000020059 -0.000956885 2 6 0.000661421 0.000019326 -0.000956782 3 6 0.000269906 0.000005194 -0.000233485 4 6 -0.000115302 0.000007795 0.000496489 5 6 -0.000115434 -0.000007497 0.000497285 6 6 0.000269887 -0.000005355 -0.000232579 7 6 0.001241555 0.000120800 -0.002081347 8 6 0.001241202 -0.000121957 -0.002080445 9 1 0.000021447 0.000000027 -0.000021325 10 1 -0.000040680 -0.000001944 0.000091167 11 1 -0.000040727 0.000002009 0.000091313 12 1 0.000021434 -0.000000039 -0.000021163 13 1 0.000100226 0.000041044 -0.000144538 14 1 0.000100196 -0.000041111 -0.000144482 15 16 -0.002466352 0.000002850 0.003605103 16 8 -0.000502516 -0.000000280 0.000737284 17 8 -0.001557741 -0.000000692 0.001866111 18 1 0.000124957 0.000021177 -0.000255931 19 1 0.000124923 -0.000021288 -0.000255791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605103 RMS 0.000851093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002900977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15205 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724182 -0.744280 -0.722537 2 6 0 0.724185 0.743954 -0.722806 3 6 0 1.865423 1.415954 -0.078425 4 6 0 2.893656 0.728940 0.455150 5 6 0 2.893744 -0.728841 0.455250 6 6 0 1.865552 -1.416051 -0.078151 7 6 0 -0.263752 -1.478841 -1.265308 8 6 0 -0.263633 1.478313 -1.266059 9 1 0 1.842841 2.506057 -0.067434 10 1 0 3.746568 1.229570 0.911859 11 1 0 3.746749 -1.229306 0.911967 12 1 0 1.843097 -2.506156 -0.066999 13 1 0 -1.093870 -1.075388 -1.829562 14 1 0 -1.093632 1.074629 -1.830323 15 16 0 -1.911170 0.000306 0.524862 16 8 0 -3.121243 -0.000408 -0.192862 17 8 0 -1.421819 0.000506 1.840875 18 1 0 -0.280090 -2.559700 -1.229897 19 1 0 -0.279975 2.559185 -1.231067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488234 0.000000 3 C 2.526643 1.472832 0.000000 4 C 2.874707 2.468686 1.346830 0.000000 5 C 2.468688 2.874704 2.437703 1.457782 0.000000 6 C 1.472832 2.526642 2.832005 2.437703 1.346830 7 C 1.345434 2.492216 3.784430 4.219419 3.673227 8 C 2.492211 1.345434 2.438697 3.673227 4.219415 9 H 3.499322 2.187672 1.090393 2.129660 3.441245 10 H 3.962595 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962591 3.393768 2.184303 1.089345 12 H 2.187671 3.499323 3.922190 3.441244 2.129660 13 H 2.154171 2.800042 4.246255 4.937193 4.608853 14 H 2.800012 2.154159 3.455670 4.608834 4.937156 15 S 3.009235 3.009117 4.078072 4.860259 4.860422 16 O 3.952365 3.952497 5.185173 6.093511 6.093499 17 O 3.425071 3.424983 4.061178 4.590662 4.590859 18 H 2.135819 3.489962 4.662074 4.871057 4.032987 19 H 3.489960 2.135821 2.690408 4.032996 4.871065 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784429 2.957154 0.000000 9 H 3.922189 4.663909 2.632526 0.000000 10 H 3.393767 5.306431 4.570221 2.492512 0.000000 11 H 2.134035 4.570220 5.306427 4.305465 2.458876 12 H 1.090393 2.632515 4.663909 5.012213 4.305463 13 H 3.455673 1.081782 2.743760 4.955412 6.021467 14 H 4.246218 2.743747 1.081782 3.712093 5.565169 15 S 4.078397 2.847204 2.847153 4.552164 5.802660 16 O 5.185107 3.391335 3.391799 5.562394 7.063999 17 O 4.061540 3.630146 3.630200 4.536236 5.393134 18 H 2.690396 1.081563 4.038209 5.614272 5.929558 19 H 4.662082 4.038203 1.081562 2.421407 4.751112 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565183 3.712075 0.000000 14 H 6.021425 4.955372 2.150017 0.000000 15 S 5.802917 4.552711 2.714481 2.714670 0.000000 16 O 7.064003 5.562309 2.818618 2.819253 1.406913 17 O 5.393459 4.536851 3.838907 3.839159 1.404049 18 H 4.751100 2.421388 1.795835 3.772361 3.506171 19 H 5.929567 5.614283 3.772365 1.795843 3.505987 16 17 18 19 16 O 0.000000 17 O 2.650307 0.000000 18 H 3.962016 4.157865 0.000000 19 H 3.962599 4.157821 5.118885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585915 0.6541401 0.6309770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1288960994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.821019328913E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639615 -0.000016006 -0.000927205 2 6 0.000639477 0.000015353 -0.000927151 3 6 0.000267990 0.000003012 -0.000254352 4 6 -0.000130567 0.000008683 0.000481765 5 6 -0.000130679 -0.000008430 0.000482458 6 6 0.000267954 -0.000003170 -0.000253537 7 6 0.001114627 0.000118934 -0.001861425 8 6 0.001114341 -0.000119936 -0.001860717 9 1 0.000022982 -0.000000055 -0.000026257 10 1 -0.000042370 -0.000002079 0.000088332 11 1 -0.000042412 0.000002137 0.000088456 12 1 0.000022966 0.000000042 -0.000026113 13 1 0.000092596 0.000036204 -0.000135185 14 1 0.000092571 -0.000036266 -0.000135137 15 16 -0.002119877 0.000002851 0.003215714 16 8 -0.000469043 -0.000000394 0.000738724 17 8 -0.001555998 -0.000000785 0.001753251 18 1 0.000107926 0.000018724 -0.000220865 19 1 0.000107899 -0.000018820 -0.000220756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215714 RMS 0.000772832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39630 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729032 -0.744315 -0.729564 2 6 0 0.729034 0.743983 -0.729833 3 6 0 1.867452 1.416037 -0.080455 4 6 0 2.892650 0.728975 0.458831 5 6 0 2.892737 -0.728874 0.458937 6 6 0 1.867580 -1.416136 -0.080175 7 6 0 -0.255604 -1.477982 -1.279031 8 6 0 -0.255487 1.477447 -1.279778 9 1 0 1.845006 2.506135 -0.070024 10 1 0 3.743135 1.229531 0.920111 11 1 0 3.743313 -1.229263 0.920230 12 1 0 1.845261 -2.506235 -0.069576 13 1 0 -1.085896 -1.071945 -1.841077 14 1 0 -1.085659 1.071181 -1.841834 15 16 0 -1.916871 0.000314 0.533702 16 8 0 -3.123893 -0.000411 -0.188621 17 8 0 -1.430810 0.000501 1.850730 18 1 0 -0.270906 -2.558895 -1.248825 19 1 0 -0.270793 2.558370 -1.249987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488298 0.000000 3 C 2.526749 1.472868 0.000000 4 C 2.874736 2.468680 1.346818 0.000000 5 C 2.468682 2.874733 2.437786 1.457849 0.000000 6 C 1.472869 2.526748 2.832173 2.437785 1.346817 7 C 1.345247 2.491638 3.784084 4.219281 3.673383 8 C 2.491633 1.345248 2.439060 3.673383 4.219277 9 H 3.499401 2.187674 1.090378 2.129682 3.441340 10 H 3.962614 3.470284 2.134035 1.089339 2.184310 11 H 3.470286 3.962611 3.393795 2.184311 1.089339 12 H 2.187673 3.499402 3.922350 3.441340 2.129681 13 H 2.153315 2.797576 4.244067 4.935759 4.608393 14 H 2.797548 2.153304 3.455755 4.608374 4.935725 15 S 3.025082 3.024960 4.086877 4.864982 4.865146 16 O 3.961192 3.961323 5.189561 6.095079 6.095066 17 O 3.446387 3.446302 4.075751 4.600040 4.600232 18 H 2.135933 3.489733 4.662375 4.871782 4.034112 19 H 3.489730 2.135935 2.691620 4.034120 4.871788 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784083 2.955429 0.000000 9 H 3.922349 4.663415 2.633206 0.000000 10 H 3.393794 5.306295 4.570552 2.492585 0.000000 11 H 2.134035 4.570552 5.306290 4.305505 2.458795 12 H 1.090379 2.633196 4.663416 5.012369 4.305503 13 H 3.455758 1.081733 2.739349 4.952723 6.020008 14 H 4.244032 2.739337 1.081733 3.713112 5.565130 15 S 4.087206 2.869002 2.868942 4.560191 5.804822 16 O 5.189494 3.405774 3.406235 5.566578 7.063860 17 O 4.076105 3.655465 3.655521 4.549557 5.398729 18 H 2.691610 1.081443 4.036490 5.614372 5.930344 19 H 4.662381 4.036485 1.081442 2.423148 4.752553 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565144 3.713097 0.000000 14 H 6.019968 4.952686 2.143126 0.000000 15 S 5.805080 4.560743 2.734928 2.735112 0.000000 16 O 7.063862 5.566490 2.834118 2.834752 1.406645 17 O 5.399046 4.550158 3.859863 3.860118 1.403859 18 H 4.752544 2.423131 1.796105 3.767351 3.526494 19 H 5.930351 5.614381 3.767355 1.796113 3.526297 16 17 18 19 16 O 0.000000 17 O 2.650563 0.000000 18 H 3.976105 4.183674 0.000000 19 H 3.976686 4.183632 5.117265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7465562 0.6510733 0.6297918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8196763253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.855024686376E-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=1.18D-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=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612093 -0.000012893 -0.000889464 2 6 0.000611989 0.000012315 -0.000889452 3 6 0.000263661 0.000000238 -0.000266935 4 6 -0.000141259 0.000009600 0.000461058 5 6 -0.000141354 -0.000009385 0.000461660 6 6 0.000263604 -0.000000389 -0.000266203 7 6 0.001005554 0.000108132 -0.001667711 8 6 0.001005340 -0.000108999 -0.001667180 9 1 0.000024024 -0.000000257 -0.000029718 10 1 -0.000043320 -0.000002191 0.000084418 11 1 -0.000043356 0.000002242 0.000084523 12 1 0.000024007 0.000000243 -0.000029591 13 1 0.000085366 0.000030922 -0.000125830 14 1 0.000085347 -0.000030979 -0.000125789 15 16 -0.001830310 0.000002846 0.002881385 16 8 -0.000434879 -0.000000497 0.000724188 17 8 -0.001535460 -0.000000865 0.001643233 18 1 0.000094485 0.000015915 -0.000191336 19 1 0.000094467 -0.000015998 -0.000191256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881385 RMS 0.000704240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64056 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734058 -0.744341 -0.736890 2 6 0 0.734060 0.744005 -0.737159 3 6 0 1.869594 1.416117 -0.082754 4 6 0 2.891501 0.729005 0.462658 5 6 0 2.891587 -0.728903 0.462768 6 6 0 1.869722 -1.416217 -0.082468 7 6 0 -0.247564 -1.477155 -1.292456 8 6 0 -0.247449 1.476613 -1.293199 9 1 0 1.847426 2.506214 -0.073129 10 1 0 3.739411 1.229497 0.928713 11 1 0 3.739587 -1.229224 0.928842 12 1 0 1.847680 -2.506315 -0.072669 13 1 0 -1.077850 -1.068770 -1.852726 14 1 0 -1.077614 1.068002 -1.853480 15 16 0 -1.922262 0.000324 0.542355 16 8 0 -3.126556 -0.000414 -0.184127 17 8 0 -1.440426 0.000495 1.860806 18 1 0 -0.262070 -2.558085 -1.266755 19 1 0 -0.261959 2.557552 -1.267910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526838 1.472895 0.000000 4 C 2.874757 2.468672 1.346808 0.000000 5 C 2.468674 2.874753 2.437863 1.457908 0.000000 6 C 1.472895 2.526837 2.832333 2.437862 1.346808 7 C 1.345085 2.491082 3.783749 4.219159 3.673550 8 C 2.491078 1.345085 2.439407 3.673548 4.219155 9 H 3.499468 2.187671 1.090365 2.129702 3.441430 10 H 3.962627 3.470298 2.134036 1.089334 2.184317 11 H 3.470300 3.962624 3.393822 2.184317 1.089334 12 H 2.187670 3.499468 3.922506 3.441430 2.129702 13 H 2.152523 2.795292 4.242038 4.934445 4.607977 14 H 2.795266 2.152512 3.455820 4.607960 4.934413 15 S 3.040893 3.040767 4.095535 4.869256 4.869420 16 O 3.970304 3.970435 5.194068 6.096507 6.096492 17 O 3.468600 3.468518 4.091166 4.609896 4.610084 18 H 2.136047 3.489490 4.662631 4.872458 4.035184 19 H 3.489488 2.136049 2.692766 4.035191 4.872462 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783748 2.953768 0.000000 9 H 3.922505 4.662936 2.633847 0.000000 10 H 3.393821 5.306178 4.570887 2.492650 0.000000 11 H 2.134036 4.570887 5.306173 4.305545 2.458721 12 H 1.090366 2.633838 4.662937 5.012530 4.305544 13 H 3.455823 1.081691 2.735254 4.950224 6.018674 14 H 4.242006 2.735243 1.081690 3.714023 5.565107 15 S 4.095868 2.890344 2.890275 4.568245 5.806435 16 O 5.193999 3.420197 3.420659 5.570997 7.063469 17 O 4.091511 3.680955 3.681014 4.563848 5.404624 18 H 2.692757 1.081333 4.034811 5.614432 5.931080 19 H 4.662636 4.034807 1.081332 2.424798 4.753930 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565120 3.714009 0.000000 14 H 6.018637 4.950190 2.136772 0.000000 15 S 5.806694 4.568803 2.755432 2.755611 0.000000 16 O 7.063469 5.570905 2.850052 2.850686 1.406449 17 O 5.404933 4.564435 3.881380 3.881639 1.403738 18 H 4.753922 2.424782 1.796362 3.762694 3.546064 19 H 5.931085 5.614439 3.762698 1.796370 3.545854 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.989867 4.209097 0.000000 19 H 3.990450 4.209060 5.115637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346268 0.6480189 0.6285990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5105495642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.886212066536E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581186 -0.000010529 -0.000845889 2 6 0.000581114 0.000010020 -0.000845909 3 6 0.000256918 -0.000002630 -0.000271576 4 6 -0.000147300 0.000010461 0.000435285 5 6 -0.000147384 -0.000010279 0.000435811 6 6 0.000256845 0.000002488 -0.000270919 7 6 0.000911848 0.000093651 -0.001498556 8 6 0.000911706 -0.000094403 -0.001498183 9 1 0.000024514 -0.000000527 -0.000031711 10 1 -0.000043509 -0.000002278 0.000079628 11 1 -0.000043542 0.000002323 0.000079717 12 1 0.000024495 0.000000513 -0.000031598 13 1 0.000078746 0.000025819 -0.000116925 14 1 0.000078733 -0.000025871 -0.000116894 15 16 -0.001592257 0.000002843 0.002597258 16 8 -0.000399958 -0.000000592 0.000696584 17 8 -0.001499669 -0.000000936 0.001537120 18 1 0.000083763 0.000013171 -0.000166649 19 1 0.000083751 -0.000013243 -0.000166593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597258 RMS 0.000644112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88483 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739220 -0.744361 -0.744447 2 6 0 0.739221 0.744021 -0.744716 3 6 0 1.871830 1.416189 -0.085275 4 6 0 2.890234 0.729032 0.466575 5 6 0 2.890319 -0.728928 0.466689 6 6 0 1.871958 -1.416290 -0.084984 7 6 0 -0.239610 -1.476391 -1.305602 8 6 0 -0.239495 1.475843 -1.306342 9 1 0 1.850064 2.506292 -0.076659 10 1 0 3.735449 1.229466 0.937551 11 1 0 3.735622 -1.229190 0.937690 12 1 0 1.850316 -2.506394 -0.076187 13 1 0 -1.069744 -1.065895 -1.864478 14 1 0 -1.069510 1.065122 -1.865229 15 16 0 -1.927394 0.000333 0.550857 16 8 0 -3.129203 -0.000419 -0.179464 17 8 0 -1.450590 0.000489 1.871068 18 1 0 -0.253491 -2.557314 -1.283799 19 1 0 -0.253381 2.556773 -1.284949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526913 1.472914 0.000000 4 C 2.874774 2.468666 1.346800 0.000000 5 C 2.468668 2.874771 2.437932 1.457960 0.000000 6 C 1.472915 2.526912 2.832479 2.437931 1.346799 7 C 1.344943 2.490568 3.783437 4.219055 3.673714 8 C 2.490565 1.344943 2.439725 3.673713 4.219051 9 H 3.499523 2.187664 1.090354 2.129720 3.441512 10 H 3.962638 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393848 2.184322 1.089330 12 H 2.187663 3.499523 3.922653 3.441512 2.129720 13 H 2.151791 2.793208 4.240184 4.933254 4.607601 14 H 2.793184 2.151781 3.455859 4.607584 4.933224 15 S 3.056666 3.056536 4.104073 4.873155 4.873322 16 O 3.979617 3.979749 5.198652 6.097794 6.097777 17 O 3.491559 3.491481 4.107306 4.620187 4.620370 18 H 2.136159 3.489255 4.662850 4.873078 4.036179 19 H 3.489252 2.136160 2.693821 4.036185 4.873081 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783435 2.952235 0.000000 9 H 3.922651 4.662489 2.634427 0.000000 10 H 3.393847 5.306080 4.571207 2.492705 0.000000 11 H 2.134037 4.571207 5.306076 4.305584 2.458656 12 H 1.090355 2.634418 4.662489 5.012686 4.305582 13 H 3.455863 1.081653 2.731531 4.947939 6.017468 14 H 4.240154 2.731520 1.081652 3.714817 5.565089 15 S 4.104411 2.911318 2.911240 4.576330 5.807588 16 O 5.198579 3.434594 3.435057 5.575596 7.062845 17 O 4.107642 3.706600 3.706664 4.578975 5.410807 18 H 2.693813 1.081232 4.033245 5.614467 5.931757 19 H 4.662854 4.033241 1.081231 2.426313 4.755209 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565102 3.714805 0.000000 14 H 6.017434 4.947907 2.131017 0.000000 15 S 5.807849 4.576894 2.776012 2.776186 0.000000 16 O 7.062842 5.575499 2.866336 2.866970 1.406312 17 O 5.411108 4.579546 3.903399 3.903663 1.403674 18 H 4.755202 2.426298 1.796605 3.758456 3.565035 19 H 5.931760 5.614473 3.758460 1.796612 3.564812 16 17 18 19 16 O 0.000000 17 O 2.649986 0.000000 18 H 4.003373 4.234216 0.000000 19 H 4.003958 4.234188 5.114087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228087 0.6449792 0.6273959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2017461162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000316 0.000000 -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) = -0.914885887340E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548570 -0.000008762 -0.000798541 2 6 0.000548528 0.000008314 -0.000798593 3 6 0.000247955 -0.000005249 -0.000269303 4 6 -0.000148941 0.000011167 0.000405674 5 6 -0.000149015 -0.000011012 0.000406130 6 6 0.000247868 0.000005116 -0.000268712 7 6 0.000831250 0.000078747 -0.001351690 8 6 0.000831178 -0.000079400 -0.001351456 9 1 0.000024460 -0.000000816 -0.000032381 10 1 -0.000042974 -0.000002335 0.000074207 11 1 -0.000043004 0.000002375 0.000074283 12 1 0.000024441 0.000000802 -0.000032280 13 1 0.000072832 0.000021245 -0.000108717 14 1 0.000072824 -0.000021293 -0.000108695 15 16 -0.001399388 0.000002847 0.002357465 16 8 -0.000364540 -0.000000681 0.000658911 17 8 -0.001452215 -0.000001001 0.001435879 18 1 0.000075087 0.000010723 -0.000146108 19 1 0.000075084 -0.000010786 -0.000146073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357465 RMS 0.000591283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002995609 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12910 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744483 -0.744377 -0.752172 2 6 0 0.744483 0.744032 -0.752441 3 6 0 1.874140 1.416252 -0.087971 4 6 0 2.888877 0.729056 0.470525 5 6 0 2.888962 -0.728950 0.470643 6 6 0 1.874267 -1.416355 -0.087674 7 6 0 -0.231717 -1.475705 -1.318499 8 6 0 -0.231602 1.475150 -1.319237 9 1 0 1.852876 2.506364 -0.080510 10 1 0 3.731306 1.229439 0.946511 11 1 0 3.731477 -1.229159 0.946659 12 1 0 1.853125 -2.506468 -0.080026 13 1 0 -1.061576 -1.063319 -1.876324 14 1 0 -1.061341 1.062541 -1.877074 15 16 0 -1.932322 0.000344 0.559250 16 8 0 -3.131807 -0.000424 -0.174711 17 8 0 -1.461223 0.000481 1.881488 18 1 0 -0.245094 -2.556604 -1.300076 19 1 0 -0.244984 2.556056 -1.301223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526976 1.472931 0.000000 4 C 2.874790 2.468663 1.346792 0.000000 5 C 2.468665 2.874787 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832607 2.437992 1.346792 7 C 1.344817 2.490105 3.783153 4.218967 3.673868 8 C 2.490101 1.344817 2.440007 3.673867 4.218963 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962649 3.470327 2.134038 1.089327 2.184326 11 H 3.470328 3.962646 3.393871 2.184327 1.089327 12 H 2.187655 3.499569 3.922785 3.441584 2.129733 13 H 2.151114 2.791322 4.238503 4.932179 4.607256 14 H 2.791300 2.151104 3.455872 4.607240 4.932151 15 S 3.072413 3.072278 4.112523 4.876767 4.876935 16 O 3.989053 3.989187 5.203268 6.098943 6.098925 17 O 3.515127 3.515053 4.124055 4.630876 4.631054 18 H 2.136266 3.489036 4.663040 4.873640 4.037087 19 H 3.489033 2.136267 2.694776 4.037091 4.873642 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783152 2.950856 0.000000 9 H 3.922784 4.662083 2.634937 0.000000 10 H 3.393870 5.305999 4.571502 2.492752 0.000000 11 H 2.134038 4.571502 5.305994 4.305619 2.458598 12 H 1.090345 2.634930 4.662083 5.012832 4.305618 13 H 3.455876 1.081618 2.728191 4.945868 6.016382 14 H 4.238475 2.728181 1.081617 3.715498 5.565066 15 S 4.112866 2.932017 2.931931 4.584447 5.808384 16 O 5.203192 3.448946 3.449412 5.580315 7.062012 17 O 4.124381 3.732390 3.732461 4.594795 5.417276 18 H 2.694769 1.081139 4.031823 5.614487 5.932372 19 H 4.663043 4.031819 1.081138 2.427679 4.756375 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565078 3.715488 0.000000 14 H 6.016350 4.945839 2.125860 0.000000 15 S 5.808647 4.585018 2.796712 2.796881 0.000000 16 O 7.062006 5.580212 2.882895 2.883533 1.406223 17 O 5.417570 4.595350 3.925881 3.926152 1.403655 18 H 4.756369 2.427665 1.796832 3.754650 3.583548 19 H 5.932375 5.614493 3.754655 1.796839 3.583313 16 17 18 19 16 O 0.000000 17 O 2.649303 0.000000 18 H 4.016667 4.259109 0.000000 19 H 4.017258 4.259091 5.112660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111074 0.6419539 0.6261797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8934588006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000314 0.000000 -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) = -0.941309782030E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515485 -0.000007472 -0.000749283 2 6 0.000515472 0.000007081 -0.000749362 3 6 0.000237146 -0.000007429 -0.000261542 4 6 -0.000146699 0.000011648 0.000373580 5 6 -0.000146765 -0.000011515 0.000373979 6 6 0.000237047 0.000007305 -0.000261009 7 6 0.000761791 0.000065130 -0.001224534 8 6 0.000761785 -0.000065700 -0.001224422 9 1 0.000023924 -0.000001081 -0.000031963 10 1 -0.000041800 -0.000002361 0.000068409 11 1 -0.000041826 0.000002396 0.000068473 12 1 0.000023904 0.000001066 -0.000031875 13 1 0.000067637 0.000017337 -0.000101298 14 1 0.000067637 -0.000017380 -0.000101285 15 16 -0.001244959 0.000002850 0.002155715 16 8 -0.000329107 -0.000000761 0.000614165 17 8 -0.001396614 -0.000001057 0.001340326 18 1 0.000067968 0.000008658 -0.000129046 19 1 0.000067973 -0.000008715 -0.000129029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155715 RMS 0.000544716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003246635 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37339 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749819 -0.744389 -0.760006 2 6 0 0.749820 0.744041 -0.760276 3 6 0 1.876503 1.416307 -0.090793 4 6 0 2.887462 0.729076 0.474455 5 6 0 2.887546 -0.728969 0.474578 6 6 0 1.876629 -1.416411 -0.090490 7 6 0 -0.223862 -1.475098 -1.331181 8 6 0 -0.223748 1.474538 -1.331919 9 1 0 1.855812 2.506430 -0.084578 10 1 0 3.727043 1.229415 0.955484 11 1 0 3.727213 -1.229132 0.955640 12 1 0 1.856059 -2.506535 -0.084083 13 1 0 -1.053332 -1.061024 -1.888272 14 1 0 -1.053097 1.060241 -1.889022 15 16 0 -1.937105 0.000356 0.567580 16 8 0 -3.134339 -0.000431 -0.169946 17 8 0 -1.472257 0.000472 1.892043 18 1 0 -0.236822 -2.555964 -1.315703 19 1 0 -0.236711 2.555408 -1.316850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874806 2.468664 1.346785 0.000000 5 C 2.468666 2.874804 2.438045 1.458046 0.000000 6 C 1.472945 2.527027 2.832718 2.438044 1.346784 7 C 1.344705 2.489692 3.782899 4.218892 3.674008 8 C 2.489689 1.344706 2.440254 3.674007 4.218888 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962660 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962657 3.393891 2.184330 1.089323 12 H 2.187646 3.499607 3.922901 3.441647 2.129743 13 H 2.150487 2.789621 4.236984 4.931206 4.606933 14 H 2.789600 2.150478 3.455860 4.606918 4.931180 15 S 3.088153 3.088015 4.120921 4.880180 4.880351 16 O 3.998540 3.998676 5.207874 6.099960 6.099940 17 O 3.539181 3.539113 4.141307 4.641936 4.642109 18 H 2.136367 3.488838 4.663205 4.874147 4.037906 19 H 3.488836 2.136368 2.695634 4.037910 4.874149 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782897 2.949636 0.000000 9 H 3.922900 4.661719 2.635380 0.000000 10 H 3.393890 5.305929 4.571766 2.492790 0.000000 11 H 2.134038 4.571766 5.305925 4.305649 2.458547 12 H 1.090337 2.635373 4.661720 5.012965 4.305648 13 H 3.455864 1.081585 2.725217 4.944001 6.015400 14 H 4.236958 2.725208 1.081585 3.716077 5.565031 15 S 4.121269 2.952534 2.952440 4.592596 5.808927 16 O 5.207794 3.463233 3.463705 5.585090 7.060997 17 O 4.141622 3.758320 3.758400 4.611171 5.424037 18 H 2.695627 1.081054 4.030555 5.614500 5.932926 19 H 4.663208 4.030552 1.081053 2.428898 4.757426 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565043 3.716067 0.000000 14 H 6.015371 4.943974 2.121265 0.000000 15 S 5.809194 4.593176 2.817586 2.817751 0.000000 16 O 7.060987 5.584980 2.899671 2.900313 1.406169 17 O 5.424322 4.611708 3.948804 3.949083 1.403669 18 H 4.757421 2.428885 1.797044 3.751258 3.601734 19 H 5.932928 5.614505 3.751262 1.797051 3.601487 16 17 18 19 16 O 0.000000 17 O 2.648455 0.000000 18 H 4.029778 4.283842 0.000000 19 H 4.030378 4.283838 5.111372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995275 0.6389412 0.6249477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5858211705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965714344852E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482855 -0.000006566 -0.000699727 2 6 0.000482862 0.000006221 -0.000699837 3 6 0.000224997 -0.000009098 -0.000249873 4 6 -0.000141273 0.000011871 0.000340359 5 6 -0.000141332 -0.000011762 0.000340709 6 6 0.000224885 0.000008989 -0.000249393 7 6 0.000701764 0.000053479 -0.001114461 8 6 0.000701832 -0.000053974 -0.001114464 9 1 0.000023003 -0.000001290 -0.000030726 10 1 -0.000040102 -0.000002356 0.000062475 11 1 -0.000040121 0.000002385 0.000062525 12 1 0.000022981 0.000001277 -0.000030656 13 1 0.000063124 0.000014093 -0.000094662 14 1 0.000063125 -0.000014135 -0.000094655 15 16 -0.001122303 0.000002863 0.001985816 16 8 -0.000294252 -0.000000835 0.000565206 17 8 -0.001336155 -0.000001115 0.001251072 18 1 0.000062049 0.000006981 -0.000114855 19 1 0.000062061 -0.000007029 -0.000114852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985816 RMS 0.000503545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003515252 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61767 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755206 -0.744399 -0.767900 2 6 0 0.755207 0.744047 -0.768172 3 6 0 1.878902 1.416354 -0.093695 4 6 0 2.886019 0.729094 0.478319 5 6 0 2.886101 -0.728986 0.478445 6 6 0 1.879027 -1.416459 -0.093386 7 6 0 -0.216026 -1.474566 -1.343683 8 6 0 -0.215910 1.474001 -1.344421 9 1 0 1.858827 2.506487 -0.088766 10 1 0 3.722718 1.229395 0.964374 11 1 0 3.722886 -1.229108 0.964538 12 1 0 1.859072 -2.506594 -0.088260 13 1 0 -1.044993 -1.058983 -1.900338 14 1 0 -1.044757 1.058195 -1.901088 15 16 0 -1.941799 0.000368 0.575886 16 8 0 -3.136775 -0.000438 -0.165237 17 8 0 -1.483632 0.000462 1.902713 18 1 0 -0.228628 -2.555392 -1.330789 19 1 0 -0.228514 2.554830 -1.331937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527073 1.472958 0.000000 4 C 2.874823 2.468667 1.346777 0.000000 5 C 2.468669 2.874820 2.438089 1.458081 0.000000 6 C 1.472958 2.527072 2.832812 2.438089 1.346777 7 C 1.344605 2.489328 3.782673 4.218826 3.674130 8 C 2.489325 1.344605 2.440466 3.674129 4.218823 9 H 3.499638 2.187639 1.090329 2.129749 3.441701 10 H 3.962671 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962668 3.393906 2.184333 1.089319 12 H 2.187638 3.499638 3.923001 3.441701 2.129749 13 H 2.149906 2.788089 4.235612 4.930323 4.606627 14 H 2.788069 2.149898 3.455826 4.606613 4.930298 15 S 3.103913 3.103771 4.129299 4.883481 4.883654 16 O 4.008016 4.008156 5.212430 6.100854 6.100831 17 O 3.563620 3.563558 4.158969 4.653348 4.653515 18 H 2.136462 3.488663 4.663351 4.874602 4.038641 19 H 3.488661 2.136462 2.696400 4.038644 4.874603 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782671 2.948567 0.000000 9 H 3.923000 4.661397 2.635760 0.000000 10 H 3.393905 5.305868 4.571997 2.492821 0.000000 11 H 2.134038 4.571997 5.305865 4.305674 2.458503 12 H 1.090330 2.635754 4.661397 5.013081 4.305673 13 H 3.455829 1.081555 2.722577 4.942321 6.014509 14 H 4.235588 2.722568 1.081554 3.716566 5.564980 15 S 4.129653 2.972957 2.972855 4.600778 5.809319 16 O 5.212345 3.477436 3.477916 5.589862 7.059826 17 O 4.159273 3.784392 3.784484 4.627978 5.431099 18 H 2.696394 1.080976 4.029435 5.614509 5.933424 19 H 4.663353 4.029432 1.080974 2.429981 4.758367 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564991 3.716558 0.000000 14 H 6.014481 4.942296 2.117178 0.000000 15 S 5.809588 4.601366 2.838692 2.838853 0.000000 16 O 7.059813 5.589743 2.916615 2.917262 1.406140 17 O 5.431376 4.628496 3.972156 3.972444 1.403705 18 H 4.758363 2.429969 1.797242 3.748242 3.619707 19 H 5.933426 5.614513 3.748247 1.797248 3.619449 16 17 18 19 16 O 0.000000 17 O 2.647509 0.000000 18 H 4.042724 4.308476 0.000000 19 H 4.043336 4.308489 5.110221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880730 0.6359382 0.6236971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2789127889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988304622342E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451383 -0.000005937 -0.000651252 2 6 0.000451412 0.000005637 -0.000651374 3 6 0.000212003 -0.000010271 -0.000235743 4 6 -0.000133400 0.000011819 0.000307200 5 6 -0.000133459 -0.000011725 0.000307507 6 6 0.000211894 0.000010167 -0.000235324 7 6 0.000649713 0.000043871 -0.001018999 8 6 0.000649838 -0.000044305 -0.001019090 9 1 0.000021810 -0.000001432 -0.000028957 10 1 -0.000038014 -0.000002320 0.000056614 11 1 -0.000038032 0.000002345 0.000056659 12 1 0.000021790 0.000001419 -0.000028890 13 1 0.000059219 0.000011445 -0.000088751 14 1 0.000059230 -0.000011479 -0.000088757 15 16 -0.001025134 0.000002881 0.001842011 16 8 -0.000260644 -0.000000908 0.000514614 17 8 -0.001273781 -0.000001165 0.001168555 18 1 0.000057077 0.000005641 -0.000103007 19 1 0.000057097 -0.000005685 -0.000103018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842011 RMS 0.000467065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003768983 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86196 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760626 -0.744407 -0.775813 2 6 0 0.760627 0.744052 -0.776086 3 6 0 1.881320 1.416392 -0.096639 4 6 0 2.884575 0.729110 0.482074 5 6 0 2.884657 -0.729001 0.482204 6 6 0 1.881443 -1.416499 -0.096326 7 6 0 -0.208189 -1.474104 -1.356036 8 6 0 -0.208071 1.473533 -1.356775 9 1 0 1.861881 2.506536 -0.092991 10 1 0 3.718383 1.229376 0.973100 11 1 0 3.718550 -1.229087 0.973271 12 1 0 1.862124 -2.506644 -0.092476 13 1 0 -1.036544 -1.057168 -1.912537 14 1 0 -1.036305 1.056376 -1.913288 15 16 0 -1.946452 0.000382 0.584206 16 8 0 -3.139094 -0.000447 -0.160640 17 8 0 -1.495296 0.000451 1.913485 18 1 0 -0.220475 -2.554885 -1.345426 19 1 0 -0.220358 2.554316 -1.346576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527110 1.472970 0.000000 4 C 2.874838 2.468673 1.346769 0.000000 5 C 2.468675 2.874836 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832891 2.438126 1.346769 7 C 1.344514 2.489008 3.782472 4.218767 3.674235 8 C 2.489005 1.344515 2.440648 3.674234 4.218764 9 H 3.499662 2.187631 1.090323 2.129752 3.441747 10 H 3.962682 3.470376 2.134038 1.089315 2.184335 11 H 3.470378 3.962679 3.393918 2.184335 1.089315 12 H 2.187630 3.499663 3.923085 3.441747 2.129752 13 H 2.149367 2.786707 4.234372 4.929516 4.606332 14 H 2.786688 2.149359 3.455772 4.606319 4.929493 15 S 3.119716 3.119570 4.137689 4.886747 4.886923 16 O 4.017428 4.017571 5.216904 6.101634 6.101608 17 O 3.588359 3.588304 4.176964 4.665100 4.665261 18 H 2.136550 3.488508 4.663480 4.875010 4.039298 19 H 3.488506 2.136551 2.697084 4.039301 4.875011 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782471 2.947636 0.000000 9 H 3.923084 4.661112 2.636086 0.000000 10 H 3.393917 5.305813 4.572196 2.492847 0.000000 11 H 2.134038 4.572196 5.305810 4.305694 2.458463 12 H 1.090323 2.636080 4.661112 5.013180 4.305694 13 H 3.455776 1.081527 2.720236 4.940809 6.013694 14 H 4.234350 2.720227 1.081526 3.716979 5.564911 15 S 4.138049 2.993360 2.993251 4.608992 5.809649 16 O 5.216813 3.491538 3.492027 5.594578 7.058529 17 O 4.177255 3.810607 3.810712 4.645110 5.438477 18 H 2.697079 1.080903 4.028452 5.614515 5.933869 19 H 4.663482 4.028450 1.080902 2.430942 4.759207 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564921 3.716971 0.000000 14 H 6.013668 4.940786 2.113544 0.000000 15 S 5.809923 4.609590 2.860082 2.860240 0.000000 16 O 7.058512 5.594448 2.933687 2.934344 1.406127 17 O 5.438746 4.645608 3.995930 3.996229 1.403753 18 H 4.759203 2.430932 1.797425 3.745564 3.637563 19 H 5.933871 5.614519 3.745569 1.797431 3.637293 16 17 18 19 16 O 0.000000 17 O 2.646520 0.000000 18 H 4.055516 4.333060 0.000000 19 H 4.056142 4.333093 5.109201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767479 0.6329419 0.6224252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9727771950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100926609011E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421552 -0.000005534 -0.000604936 2 6 0.000421601 0.000005277 -0.000605060 3 6 0.000198767 -0.000011001 -0.000220468 4 6 -0.000123883 0.000011544 0.000275119 5 6 -0.000123932 -0.000011461 0.000275379 6 6 0.000198650 0.000010902 -0.000220077 7 6 0.000604419 0.000036118 -0.000935937 8 6 0.000604598 -0.000036500 -0.000936111 9 1 0.000020447 -0.000001507 -0.000026886 10 1 -0.000035670 -0.000002258 0.000050993 11 1 -0.000035692 0.000002281 0.000051039 12 1 0.000020425 0.000001494 -0.000026813 13 1 0.000055848 0.000009298 -0.000083480 14 1 0.000055867 -0.000009328 -0.000083492 15 16 -0.000947936 0.000002914 0.001719316 16 8 -0.000228787 -0.000000978 0.000464661 17 8 -0.001212004 -0.000001218 0.001092869 18 1 0.000052852 0.000004582 -0.000093047 19 1 0.000052879 -0.000004623 -0.000093070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719316 RMS 0.000434714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003990138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10625 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766063 -0.744413 -0.783710 2 6 0 0.766065 0.744054 -0.783985 3 6 0 1.883745 1.416424 -0.099596 4 6 0 2.883158 0.729124 0.485690 5 6 0 2.883239 -0.729014 0.485824 6 6 0 1.883867 -1.416531 -0.099277 7 6 0 -0.200339 -1.473702 -1.368263 8 6 0 -0.200218 1.473127 -1.369005 9 1 0 1.864940 2.506576 -0.097187 10 1 0 3.714085 1.229360 0.981597 11 1 0 3.714250 -1.229067 0.981774 12 1 0 1.865179 -2.506686 -0.096662 13 1 0 -1.027967 -1.055553 -1.924882 14 1 0 -1.027726 1.054757 -1.925636 15 16 0 -1.951102 0.000397 0.592567 16 8 0 -3.141282 -0.000457 -0.156199 17 8 0 -1.507213 0.000438 1.924347 18 1 0 -0.212337 -2.554437 -1.359687 19 1 0 -0.212215 2.553863 -1.360842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527141 1.472982 0.000000 4 C 2.874853 2.468680 1.346762 0.000000 5 C 2.468681 2.874851 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344432 2.488727 3.782294 4.218713 3.674323 8 C 2.488725 1.344433 2.440802 3.674322 4.218711 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962691 3.470392 2.134038 1.089311 2.184336 11 H 3.470393 3.962689 3.393926 2.184337 1.089311 12 H 2.187624 3.499682 3.923155 3.441784 2.129753 13 H 2.148866 2.785459 4.233250 4.928776 4.606046 14 H 2.785441 2.148858 3.455703 4.606033 4.928755 15 S 3.135581 3.135430 4.146115 4.890044 4.890223 16 O 4.026734 4.026882 5.221269 6.102310 6.102282 17 O 3.613331 3.613285 4.195231 4.677187 4.677341 18 H 2.136634 3.488373 4.663596 4.875375 4.039885 19 H 3.488371 2.136634 2.697695 4.039887 4.875376 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782293 2.946829 0.000000 9 H 3.923154 4.660861 2.636365 0.000000 10 H 3.393925 5.305761 4.572365 2.492869 0.000000 11 H 2.134038 4.572365 5.305759 4.305709 2.458427 12 H 1.090317 2.636359 4.660862 5.013262 4.305709 13 H 3.455707 1.081500 2.718159 4.939448 6.012945 14 H 4.233229 2.718150 1.081499 3.717327 5.564824 15 S 4.146483 3.013801 3.013685 4.617237 5.809995 16 O 5.221171 3.505524 3.506024 5.599193 7.057131 17 O 4.195508 3.836964 3.837085 4.662483 5.446190 18 H 2.697690 1.080835 4.027592 5.614520 5.934266 19 H 4.663597 4.027590 1.080834 2.431797 4.759954 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564834 3.717320 0.000000 14 H 6.012921 4.939425 2.110310 0.000000 15 S 5.810273 4.617846 2.881798 2.881952 0.000000 16 O 7.057109 5.599052 2.950859 2.951526 1.406123 17 O 5.446449 4.662958 4.020120 4.020432 1.403808 18 H 4.759951 2.431787 1.797596 3.743185 3.655376 19 H 5.934268 5.614524 3.743191 1.797601 3.655096 16 17 18 19 16 O 0.000000 17 O 2.645535 0.000000 18 H 4.068159 4.357634 0.000000 19 H 4.068802 4.357691 5.108300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655571 0.6299493 0.6211292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6674484794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102876862717E-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=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393730 -0.000005300 -0.000561489 2 6 0.000393793 0.000005074 -0.000561643 3 6 0.000185783 -0.000011363 -0.000205130 4 6 -0.000113438 0.000011086 0.000244907 5 6 -0.000113489 -0.000011016 0.000245150 6 6 0.000185652 0.000011277 -0.000204764 7 6 0.000564841 0.000029937 -0.000863413 8 6 0.000565077 -0.000030277 -0.000863662 9 1 0.000019015 -0.000001522 -0.000024696 10 1 -0.000033200 -0.000002176 0.000045739 11 1 -0.000033217 0.000002196 0.000045772 12 1 0.000018992 0.000001510 -0.000024638 13 1 0.000052929 0.000007558 -0.000078749 14 1 0.000052950 -0.000007587 -0.000078767 15 16 -0.000885925 0.000002961 0.001613488 16 8 -0.000199210 -0.000001048 0.000417110 17 8 -0.001152770 -0.000001275 0.001024033 18 1 0.000049227 0.000003748 -0.000084607 19 1 0.000049259 -0.000003784 -0.000084640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613488 RMS 0.000406025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004163985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35054 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771507 -0.744417 -0.791568 2 6 0 0.771511 0.744055 -0.791845 3 6 0 1.886168 1.416449 -0.102543 4 6 0 2.881787 0.729137 0.489143 5 6 0 2.881867 -0.729026 0.489279 6 6 0 1.886288 -1.416558 -0.102219 7 6 0 -0.192465 -1.473355 -1.380382 8 6 0 -0.192341 1.472775 -1.381129 9 1 0 1.867978 2.506608 -0.101307 10 1 0 3.709861 1.229345 0.989817 11 1 0 3.710024 -1.229049 0.990001 12 1 0 1.868214 -2.506719 -0.100771 13 1 0 -1.019253 -1.054115 -1.937379 14 1 0 -1.019008 1.053315 -1.938138 15 16 0 -1.955780 0.000413 0.600988 16 8 0 -3.143328 -0.000469 -0.151945 17 8 0 -1.519356 0.000424 1.935290 18 1 0 -0.204195 -2.554042 -1.373629 19 1 0 -0.204067 2.553463 -1.374791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527166 1.472994 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468689 2.874865 2.438183 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344357 2.488481 3.782137 4.218663 3.674395 8 C 2.488479 1.344358 2.440933 3.674394 4.218662 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962700 3.470408 2.134037 1.089307 2.184337 11 H 3.470409 3.962698 3.393931 2.184337 1.089307 12 H 2.187619 3.499697 3.923210 3.441816 2.129753 13 H 2.148399 2.784332 4.232232 4.928094 4.605768 14 H 2.784315 2.148392 3.455622 4.605756 4.928075 15 S 3.151520 3.151365 4.154598 4.893425 4.893607 16 O 4.035902 4.036056 5.225508 6.102895 6.102863 17 O 3.638487 3.638450 4.213726 4.689608 4.689755 18 H 2.136711 3.488255 4.663698 4.875702 4.040407 19 H 3.488253 2.136711 2.698240 4.040410 4.875703 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782136 2.946131 0.000000 9 H 3.923209 4.660641 2.636602 0.000000 10 H 3.393930 5.305712 4.572507 2.492888 0.000000 11 H 2.134037 4.572507 5.305710 4.305720 2.458394 12 H 1.090312 2.636597 4.660641 5.013328 4.305720 13 H 3.455626 1.081474 2.716316 4.938220 6.012253 14 H 4.232212 2.716308 1.081474 3.717620 5.564720 15 S 4.154973 3.034320 3.034197 4.625512 5.810418 16 O 5.225402 3.519381 3.519896 5.603676 7.055655 17 O 4.213988 3.863463 3.863602 4.680034 5.454253 18 H 2.698236 1.080772 4.026842 5.614525 5.934621 19 H 4.663700 4.026839 1.080771 2.432556 4.760619 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564730 3.717614 0.000000 14 H 6.012231 4.938199 2.107430 0.000000 15 S 5.810701 4.626133 2.903863 2.904015 0.000000 16 O 7.055628 5.603522 2.968104 2.968785 1.406121 17 O 5.454502 4.680485 4.044715 4.045043 1.403862 18 H 4.760616 2.432547 1.797753 3.741072 3.673201 19 H 5.934623 5.614528 3.741077 1.797758 3.672910 16 17 18 19 16 O 0.000000 17 O 2.644586 0.000000 18 H 4.080656 4.382225 0.000000 19 H 4.081321 4.382308 5.107506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545067 0.6269584 0.6198069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3629671412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104696863370E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368152 -0.000005179 -0.000521491 2 6 0.000368232 0.000004983 -0.000521660 3 6 0.000173418 -0.000011444 -0.000190402 4 6 -0.000102667 0.000010500 0.000217060 5 6 -0.000102717 -0.000010442 0.000217278 6 6 0.000173282 0.000011366 -0.000190064 7 6 0.000530115 0.000025042 -0.000799836 8 6 0.000530403 -0.000025342 -0.000800152 9 1 0.000017596 -0.000001492 -0.000022548 10 1 -0.000030715 -0.000002080 0.000040930 11 1 -0.000030730 0.000002097 0.000040960 12 1 0.000017573 0.000001481 -0.000022495 13 1 0.000050391 0.000006149 -0.000074476 14 1 0.000050417 -0.000006175 -0.000074501 15 16 -0.000835317 0.000003026 0.001521224 16 8 -0.000172198 -0.000001119 0.000373232 17 8 -0.001097454 -0.000001338 0.000961784 18 1 0.000046089 0.000003087 -0.000077402 19 1 0.000046127 -0.000003119 -0.000077442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521224 RMS 0.000380602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004292388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59482 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776950 -0.744420 -0.799366 2 6 0 0.776956 0.744055 -0.799646 3 6 0 1.888585 1.416469 -0.105466 4 6 0 2.880479 0.729148 0.492416 5 6 0 2.880558 -0.729036 0.492556 6 6 0 1.888703 -1.416579 -0.105136 7 6 0 -0.184563 -1.473056 -1.392403 8 6 0 -0.184434 1.472472 -1.393156 9 1 0 1.870978 2.506633 -0.105319 10 1 0 3.705740 1.229331 0.997730 11 1 0 3.705901 -1.229033 0.997919 12 1 0 1.871210 -2.506746 -0.104773 13 1 0 -1.010399 -1.052835 -1.950027 14 1 0 -1.010148 1.052030 -1.950792 15 16 0 -1.960506 0.000431 0.609478 16 8 0 -3.145227 -0.000483 -0.147892 17 8 0 -1.531705 0.000408 1.946304 18 1 0 -0.196037 -2.553696 -1.387293 19 1 0 -0.195903 2.553112 -1.388463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674453 8 C 2.488263 1.344289 2.441042 3.674453 4.218616 9 H 3.499706 2.187615 1.090306 2.129750 3.441840 10 H 3.962708 3.470422 2.134037 1.089302 2.184337 11 H 3.470423 3.962706 3.393933 2.184337 1.089302 12 H 2.187614 3.499706 3.923253 3.441841 2.129750 13 H 2.147966 2.783312 4.231309 4.927466 4.605497 14 H 2.783295 2.147958 3.455531 4.605486 4.927448 15 S 3.167541 3.167381 4.163149 4.896925 4.897111 16 O 4.044914 4.045075 5.229609 6.103400 6.103364 17 O 3.663791 3.663764 4.232419 4.702363 4.702504 18 H 2.136783 3.488152 4.663790 4.875995 4.040873 19 H 3.488150 2.136783 2.698726 4.040875 4.875996 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781997 2.945528 0.000000 9 H 3.923252 4.660447 2.636803 0.000000 10 H 3.393932 5.305665 4.572625 2.492904 0.000000 11 H 2.134037 4.572625 5.305664 4.305727 2.458364 12 H 1.090307 2.636798 4.660447 5.013379 4.305726 13 H 3.455535 1.081451 2.714682 4.937114 6.011615 14 H 4.231290 2.714673 1.081450 3.717866 5.564604 15 S 4.163532 3.054942 3.054812 4.633816 5.810962 16 O 5.229494 3.533102 3.533634 5.608007 7.054121 17 O 4.232665 3.890097 3.890257 4.697719 5.462680 18 H 2.698722 1.080712 4.026188 5.614529 5.934938 19 H 4.663791 4.026186 1.080711 2.433231 4.761210 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564613 3.717861 0.000000 14 H 6.011594 4.937093 2.104865 0.000000 15 S 5.811251 4.634451 2.926285 2.926435 0.000000 16 O 7.054089 5.607838 2.985402 2.986099 1.406120 17 O 5.462918 4.698145 4.069702 4.070047 1.403913 18 H 4.761207 2.433223 1.797898 3.739193 3.691071 19 H 5.934940 5.614532 3.739199 1.797903 3.690769 16 17 18 19 16 O 0.000000 17 O 2.643692 0.000000 18 H 4.093010 4.406849 0.000000 19 H 4.093699 4.406964 5.106807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436038 0.6239674 0.6184561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0593902315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106400981896E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344931 -0.000005132 -0.000485175 2 6 0.000345025 0.000004963 -0.000485357 3 6 0.000161969 -0.000011322 -0.000176792 4 6 -0.000092061 0.000009834 0.000191871 5 6 -0.000092109 -0.000009784 0.000192066 6 6 0.000161826 0.000011250 -0.000176473 7 6 0.000499536 0.000021172 -0.000743917 8 6 0.000499873 -0.000021439 -0.000744293 9 1 0.000016246 -0.000001435 -0.000020530 10 1 -0.000028308 -0.000001976 0.000036610 11 1 -0.000028321 0.000001991 0.000036636 12 1 0.000016223 0.000001425 -0.000020481 13 1 0.000048169 0.000005007 -0.000070588 14 1 0.000048200 -0.000005031 -0.000070619 15 16 -0.000793168 0.000003105 0.001439947 16 8 -0.000147911 -0.000001193 0.000333789 17 8 -0.001046861 -0.000001405 0.000905766 18 1 0.000043349 0.000002563 -0.000071206 19 1 0.000043393 -0.000002592 -0.000071254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439947 RMS 0.000358092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004378929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83911 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782389 -0.744421 -0.807095 2 6 0 0.782396 0.744053 -0.807378 3 6 0 1.890992 1.416484 -0.108356 4 6 0 2.879247 0.729158 0.495503 5 6 0 2.879325 -0.729045 0.495645 6 6 0 1.891108 -1.416595 -0.108021 7 6 0 -0.176630 -1.472799 -1.404333 8 6 0 -0.176495 1.472210 -1.405092 9 1 0 1.873929 2.506652 -0.109206 10 1 0 3.701741 1.229318 1.005318 11 1 0 3.701901 -1.229018 1.005512 12 1 0 1.874157 -2.506765 -0.108651 13 1 0 -1.001404 -1.051694 -1.962818 14 1 0 -1.001147 1.050885 -1.963589 15 16 0 -1.965292 0.000450 0.618042 16 8 0 -3.146978 -0.000498 -0.144047 17 8 0 -1.544250 0.000390 1.957380 18 1 0 -0.187859 -2.553391 -1.400707 19 1 0 -0.187716 2.552803 -1.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874893 2.468705 1.346740 0.000000 5 C 2.468706 2.874892 2.438220 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488073 1.344226 2.441133 3.674499 4.218573 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962715 3.470436 2.134037 1.089297 2.184336 11 H 3.470437 3.962713 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147563 2.782389 4.230471 4.926888 4.605236 14 H 2.782373 2.147555 3.455434 4.605225 4.926870 15 S 3.183645 3.183481 4.171778 4.900569 4.900760 16 O 4.053760 4.053929 5.233570 6.103835 6.103795 17 O 3.689216 3.689201 4.251291 4.715454 4.715587 18 H 2.136850 3.488062 4.663872 4.876256 4.041288 19 H 3.488060 2.136850 2.699161 4.041290 4.876258 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945009 0.000000 9 H 3.923284 4.660276 2.636973 0.000000 10 H 3.393931 5.305621 4.572722 2.492918 0.000000 11 H 2.134036 4.572722 5.305620 4.305730 2.458336 12 H 1.090302 2.636969 4.660276 5.013417 4.305729 13 H 3.455438 1.081428 2.713231 4.936116 6.011025 14 H 4.230453 2.713222 1.081427 3.718072 5.564477 15 S 4.172170 3.075674 3.075539 4.642149 5.811657 16 O 5.233445 3.546682 3.547234 5.612176 7.052548 17 O 4.251520 3.916859 3.917043 4.715514 5.471481 18 H 2.699157 1.080657 4.025620 5.614533 5.935220 19 H 4.663873 4.025617 1.080656 2.433831 4.761735 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564486 3.718067 0.000000 14 H 6.011005 4.936096 2.102579 0.000000 15 S 5.811953 4.642798 2.949055 2.949204 0.000000 16 O 7.052509 5.611989 3.002736 3.003453 1.406116 17 O 5.471709 4.715912 4.095060 4.095425 1.403960 18 H 4.761731 2.433823 1.798032 3.737523 3.709005 19 H 5.935222 5.614535 3.737529 1.798037 3.708691 16 17 18 19 16 O 0.000000 17 O 2.642865 0.000000 18 H 4.105221 4.431517 0.000000 19 H 4.105939 4.431667 5.106194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328562 0.6209757 0.6170752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7567945522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.108002323603E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324065 -0.000005131 -0.000452571 2 6 0.000324171 0.000004986 -0.000452767 3 6 0.000151603 -0.000011061 -0.000164541 4 6 -0.000081987 0.000009152 0.000169438 5 6 -0.000082034 -0.000009110 0.000169616 6 6 0.000151455 0.000010996 -0.000164243 7 6 0.000472504 0.000018127 -0.000694615 8 6 0.000472888 -0.000018367 -0.000695047 9 1 0.000015008 -0.000001361 -0.000018708 10 1 -0.000026035 -0.000001870 0.000032778 11 1 -0.000026047 0.000001882 0.000032802 12 1 0.000014985 0.000001352 -0.000018662 13 1 0.000046216 0.000004077 -0.000067025 14 1 0.000046251 -0.000004099 -0.000067061 15 16 -0.000757296 0.000003203 0.001367793 16 8 -0.000126358 -0.000001269 0.000299083 17 8 -0.001001314 -0.000001480 0.000855457 18 1 0.000040939 0.000002141 -0.000065835 19 1 0.000040988 -0.000002168 -0.000065891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367793 RMS 0.000338175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004435212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08340 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787819 -0.744421 -0.814748 2 6 0 0.787828 0.744051 -0.815035 3 6 0 1.893391 1.416495 -0.111211 4 6 0 2.878096 0.729166 0.498402 5 6 0 2.878173 -0.729053 0.498547 6 6 0 1.893505 -1.416606 -0.110871 7 6 0 -0.168667 -1.472577 -1.416172 8 6 0 -0.168526 1.471985 -1.416939 9 1 0 1.876829 2.506664 -0.112964 10 1 0 3.697876 1.229306 1.012580 11 1 0 3.698034 -1.229005 1.012779 12 1 0 1.877053 -2.506779 -0.112400 13 1 0 -0.992274 -1.050677 -1.975737 14 1 0 -0.992010 1.049864 -1.976517 15 16 0 -1.970141 0.000472 0.626676 16 8 0 -3.148585 -0.000515 -0.140406 17 8 0 -1.556984 0.000371 1.968511 18 1 0 -0.179660 -2.553124 -1.413890 19 1 0 -0.179506 2.552531 -1.415082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468715 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458220 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344168 2.487909 3.781764 4.218535 3.674536 8 C 2.487907 1.344169 2.441209 3.674536 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962721 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499714 3.923307 3.441875 2.129743 13 H 2.147189 2.781554 4.229711 4.926355 4.604985 14 H 2.781538 2.147181 3.455332 4.604974 4.926338 15 S 3.199831 3.199662 4.180488 4.904371 4.904567 16 O 4.062439 4.062616 5.237393 6.104211 6.104166 17 O 3.714748 3.714745 4.270332 4.728879 4.729003 18 H 2.136912 3.487982 4.663945 4.876491 4.041657 19 H 3.487981 2.136912 2.699548 4.041659 4.876492 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781764 2.944563 0.000000 9 H 3.923307 4.660125 2.637117 0.000000 10 H 3.393929 5.305579 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305730 2.458311 12 H 1.090298 2.637113 4.660126 5.013443 4.305729 13 H 3.455336 1.081407 2.711944 4.935215 6.010480 14 H 4.229693 2.711935 1.081407 3.718243 5.564344 15 S 4.180891 3.096516 3.096374 4.650511 5.812519 16 O 5.237256 3.560120 3.560695 5.616181 7.050948 17 O 4.270542 3.943739 3.943949 4.733405 5.480661 18 H 2.699545 1.080605 4.025126 5.614536 5.935471 19 H 4.663946 4.025123 1.080603 2.434364 4.762201 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564353 3.718238 0.000000 14 H 6.010461 4.935196 2.100541 0.000000 15 S 5.812822 4.651177 2.972153 2.972302 0.000000 16 O 7.050902 5.615975 3.020092 3.020831 1.406110 17 O 5.480876 4.733772 4.120764 4.121150 1.404002 18 H 4.762198 2.434357 1.798155 3.736039 3.727007 19 H 5.935473 5.614538 3.736045 1.798160 3.726682 16 17 18 19 16 O 0.000000 17 O 2.642107 0.000000 18 H 4.117292 4.456231 0.000000 19 H 4.118043 4.456420 5.105655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222716 0.6179828 0.6156631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4552716997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109512709546E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305474 -0.000005157 -0.000423552 2 6 0.000305590 0.000005034 -0.000423761 3 6 0.000142381 -0.000010723 -0.000153741 4 6 -0.000072678 0.000008486 0.000149697 5 6 -0.000072725 -0.000008453 0.000149860 6 6 0.000142229 0.000010663 -0.000153456 7 6 0.000448525 0.000015732 -0.000651032 8 6 0.000448955 -0.000015948 -0.000651517 9 1 0.000013899 -0.000001282 -0.000017101 10 1 -0.000023943 -0.000001765 0.000029419 11 1 -0.000023954 0.000001776 0.000029439 12 1 0.000013876 0.000001274 -0.000017058 13 1 0.000044484 0.000003322 -0.000063743 14 1 0.000044524 -0.000003342 -0.000063785 15 16 -0.000726139 0.000003321 0.001303321 16 8 -0.000107423 -0.000001350 0.000269061 17 8 -0.000960736 -0.000001565 0.000810324 18 1 0.000038803 0.000001803 -0.000061157 19 1 0.000038858 -0.000001828 -0.000061219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303321 RMS 0.000320547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004473978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32769 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793242 -0.744419 -0.822324 2 6 0 0.793254 0.744047 -0.822613 3 6 0 1.895782 1.416501 -0.114033 4 6 0 2.877030 0.729174 0.501117 5 6 0 2.877106 -0.729060 0.501265 6 6 0 1.895893 -1.416614 -0.113687 7 6 0 -0.160678 -1.472388 -1.427920 8 6 0 -0.160528 1.471791 -1.428696 9 1 0 1.879679 2.506672 -0.116599 10 1 0 3.694149 1.229295 1.019521 11 1 0 3.694305 -1.228992 1.019725 12 1 0 1.879898 -2.506787 -0.116025 13 1 0 -0.983019 -1.049770 -1.988766 14 1 0 -0.982745 1.048953 -1.989557 15 16 0 -1.975056 0.000495 0.635377 16 8 0 -3.150055 -0.000534 -0.136956 17 8 0 -1.569902 0.000348 1.979688 18 1 0 -0.171442 -2.552889 -1.426857 19 1 0 -0.171276 2.552292 -1.428064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874917 2.468726 1.346728 0.000000 5 C 2.468727 2.874916 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487761 1.344116 2.441272 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962727 3.470464 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146842 2.780797 4.229020 4.925864 4.604745 14 H 2.780782 2.146834 3.455228 4.604735 4.925848 15 S 3.216094 3.215920 4.189281 4.908334 4.908535 16 O 4.070955 4.071143 5.241086 6.104536 6.104486 17 O 3.740374 3.740386 4.289537 4.742633 4.742748 18 H 2.136970 3.487913 4.664009 4.876700 4.041986 19 H 3.487911 2.136970 2.699894 4.041989 4.876702 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944179 0.000000 9 H 3.923320 4.659993 2.637237 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659993 5.013459 4.305727 13 H 3.455232 1.081388 2.710801 4.934402 6.009977 14 H 4.229003 2.710792 1.081387 3.718385 5.564208 15 S 4.189695 3.117458 3.117310 4.658903 5.813553 16 O 5.240936 3.573417 3.574018 5.620028 7.049329 17 O 4.289725 3.970725 3.970966 4.751388 5.490216 18 H 2.699891 1.080556 4.024696 5.614538 5.935695 19 H 4.664010 4.024694 1.080555 2.434838 4.762615 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564216 3.718381 0.000000 14 H 6.009960 4.934384 2.098723 0.000000 15 S 5.813865 4.659586 2.995550 2.995700 0.000000 16 O 7.049275 5.619801 3.037456 3.038220 1.406101 17 O 5.490418 4.751723 4.146783 4.147195 1.404038 18 H 4.762612 2.434831 1.798268 3.734718 3.745077 19 H 5.935697 5.614539 3.734724 1.798273 3.744740 16 17 18 19 16 O 0.000000 17 O 2.641413 0.000000 18 H 4.129224 4.480989 0.000000 19 H 4.130013 4.481222 5.105182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118571 0.6149891 0.6142191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1549240256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110942660420E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288994 -0.000005185 -0.000397847 2 6 0.000289120 0.000005081 -0.000398083 3 6 0.000134301 -0.000010344 -0.000144359 4 6 -0.000064268 0.000007868 0.000132480 5 6 -0.000064313 -0.000007842 0.000132629 6 6 0.000134135 0.000010293 -0.000144081 7 6 0.000427184 0.000013851 -0.000612423 8 6 0.000427655 -0.000014046 -0.000612945 9 1 0.000012927 -0.000001203 -0.000015708 10 1 -0.000022058 -0.000001666 0.000026494 11 1 -0.000022067 0.000001676 0.000026511 12 1 0.000012901 0.000001198 -0.000015670 13 1 0.000042933 0.000002706 -0.000060708 14 1 0.000042978 -0.000002727 -0.000060754 15 16 -0.000698593 0.000003465 0.001245435 16 8 -0.000090897 -0.000001439 0.000243426 17 8 -0.000924787 -0.000001660 0.000769784 18 1 0.000036900 0.000001531 -0.000057058 19 1 0.000036955 -0.000001554 -0.000057124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245435 RMS 0.000304925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004507154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57197 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798657 -0.744416 -0.829822 2 6 0 0.798672 0.744041 -0.830116 3 6 0 1.898169 1.416505 -0.116824 4 6 0 2.876050 0.729180 0.503657 5 6 0 2.876125 -0.729066 0.503807 6 6 0 1.898277 -1.416618 -0.116474 7 6 0 -0.152664 -1.472224 -1.439576 8 6 0 -0.152506 1.471625 -1.440364 9 1 0 1.882484 2.506675 -0.120121 10 1 0 3.690558 1.229285 1.026157 11 1 0 3.690713 -1.228980 1.026365 12 1 0 1.882698 -2.506792 -0.119537 13 1 0 -0.973648 -1.048960 -2.001887 14 1 0 -0.973364 1.048140 -2.002688 15 16 0 -1.980032 0.000521 0.644135 16 8 0 -3.151393 -0.000556 -0.133683 17 8 0 -1.583002 0.000323 1.990902 18 1 0 -0.163209 -2.552683 -1.439618 19 1 0 -0.163029 2.552082 -1.440842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468738 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344067 2.487633 3.781580 4.218465 3.674586 8 C 2.487631 1.344068 2.441324 3.674587 4.218465 9 H 3.499707 2.187606 1.090288 2.129732 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470479 3.962731 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923328 3.441894 2.129733 13 H 2.146520 2.780111 4.228393 4.925414 4.604517 14 H 2.780096 2.146512 3.455124 4.604508 4.925398 15 S 3.232429 3.232250 4.198156 4.912455 4.912662 16 O 4.079318 4.079518 5.244657 6.104817 6.104760 17 O 3.766089 3.766117 4.308902 4.756709 4.756813 18 H 2.137023 3.487851 4.664066 4.876888 4.042280 19 H 3.487849 2.137023 2.700203 4.042283 4.876890 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943849 0.000000 9 H 3.923327 4.659875 2.637338 0.000000 10 H 3.393918 5.305502 4.572919 2.492952 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637334 4.659875 5.013467 4.305722 13 H 3.455128 1.081369 2.709784 4.933667 6.009515 14 H 4.228376 2.709775 1.081368 3.718502 5.564071 15 S 4.198582 3.138488 3.138334 4.667326 5.814757 16 O 5.244493 3.586578 3.587208 5.623728 7.047697 17 O 4.309068 3.997805 3.998079 4.769467 5.500138 18 H 2.700200 1.080510 4.024322 5.614538 5.935895 19 H 4.664067 4.024320 1.080509 2.435260 4.762984 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564079 3.718498 0.000000 14 H 6.009498 4.933649 2.097100 0.000000 15 S 5.815078 4.668029 3.019214 3.019364 0.000000 16 O 7.047635 5.623477 3.054818 3.055610 1.406090 17 O 5.500327 4.769765 4.173089 4.173529 1.404071 18 H 4.762980 2.435253 1.798372 3.733541 3.763207 19 H 5.935897 5.614540 3.733548 1.798376 3.762857 16 17 18 19 16 O 0.000000 17 O 2.640779 0.000000 18 H 4.141022 4.505788 0.000000 19 H 4.141853 4.506070 5.104766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016185 0.6127431 0.6119950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558603606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112301410047E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274446 -0.000005209 -0.000375178 2 6 0.000274584 0.000005122 -0.000375420 3 6 0.000127233 -0.000009957 -0.000136246 4 6 -0.000056781 0.000007294 0.000117537 5 6 -0.000056829 -0.000007269 0.000117681 6 6 0.000127069 0.000009908 -0.000135984 7 6 0.000408079 0.000012370 -0.000578079 8 6 0.000408591 -0.000012549 -0.000578652 9 1 0.000012083 -0.000001133 -0.000014518 10 1 -0.000020375 -0.000001575 0.000023964 11 1 -0.000020383 0.000001582 0.000023980 12 1 0.000012060 0.000001126 -0.000014481 13 1 0.000041535 0.000002210 -0.000057893 14 1 0.000041584 -0.000002228 -0.000057944 15 16 -0.000673886 0.000003618 0.001193254 16 8 -0.000076527 -0.000001528 0.000221694 17 8 -0.000892934 -0.000001761 0.000733282 18 1 0.000035193 0.000001310 -0.000053461 19 1 0.000035258 -0.000001331 -0.000053536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193254 RMS 0.000291041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004540328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81626 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804068 -0.744412 -0.837248 2 6 0 0.804086 0.744035 -0.837547 3 6 0 1.900555 1.416505 -0.119591 4 6 0 2.875151 0.729186 0.506031 5 6 0 2.875225 -0.729072 0.506184 6 6 0 1.900660 -1.416620 -0.119235 7 6 0 -0.144632 -1.472083 -1.451140 8 6 0 -0.144462 1.471481 -1.451940 9 1 0 1.885249 2.506675 -0.123542 10 1 0 3.687098 1.229276 1.032506 11 1 0 3.687252 -1.228969 1.032718 12 1 0 1.885458 -2.506793 -0.122949 13 1 0 -0.964174 -1.048234 -2.015076 14 1 0 -0.963879 1.047411 -2.015892 15 16 0 -1.985066 0.000549 0.652945 16 8 0 -3.152610 -0.000580 -0.130568 17 8 0 -1.596280 0.000296 2.002146 18 1 0 -0.154967 -2.552501 -1.452183 19 1 0 -0.154771 2.551897 -1.453426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344023 2.487517 3.781501 4.218434 3.674604 8 C 2.487516 1.344024 2.441366 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441899 2.129727 13 H 2.146221 2.779487 4.227821 4.925000 4.604303 14 H 2.779472 2.146214 3.455020 4.604293 4.924985 15 S 3.248832 3.248646 4.207112 4.916727 4.916941 16 O 4.087540 4.087752 5.248116 6.105057 6.104993 17 O 3.791888 3.791933 4.328426 4.771094 4.771188 18 H 2.137072 3.487795 4.664116 4.877057 4.042543 19 H 3.487793 2.137072 2.700480 4.042546 4.877059 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943564 0.000000 9 H 3.923327 4.659769 2.637422 0.000000 10 H 3.393911 5.305468 4.572963 2.492961 0.000000 11 H 2.134038 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013468 4.305716 13 H 3.455024 1.081352 2.708877 4.933001 6.009088 14 H 4.227805 2.708868 1.081351 3.718598 5.563937 15 S 4.207552 3.159591 3.159431 4.675782 5.816122 16 O 5.247936 3.599606 3.600269 5.627291 7.046055 17 O 4.328567 4.024968 4.025279 4.787644 5.510415 18 H 2.700477 1.080468 4.023996 5.614538 5.936074 19 H 4.664117 4.023994 1.080466 2.435636 4.763313 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563944 3.718594 0.000000 14 H 6.009072 4.932983 2.095646 0.000000 15 S 5.816453 4.676508 3.043108 3.043260 0.000000 16 O 7.045983 5.627014 3.072166 3.072991 1.406077 17 O 5.510589 4.787904 4.199648 4.200120 1.404100 18 H 4.763309 2.435629 1.798467 3.732489 3.781388 19 H 5.936076 5.614539 3.732496 1.798471 3.781025 16 17 18 19 16 O 0.000000 17 O 2.640196 0.000000 18 H 4.152689 4.530623 0.000000 19 H 4.153568 4.530959 5.104398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915603 0.6112350 0.6090015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5581891091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113596941336E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261561 -0.000005221 -0.000355135 2 6 0.000261705 0.000005149 -0.000355380 3 6 0.000121119 -0.000009585 -0.000129266 4 6 -0.000050228 0.000006811 0.000104606 5 6 -0.000050274 -0.000006790 0.000104735 6 6 0.000120949 0.000009538 -0.000129001 7 6 0.000390905 0.000011205 -0.000547434 8 6 0.000391465 -0.000011370 -0.000548063 9 1 0.000011356 -0.000001069 -0.000013511 10 1 -0.000018889 -0.000001492 0.000021774 11 1 -0.000018896 0.000001499 0.000021788 12 1 0.000011332 0.000001063 -0.000013475 13 1 0.000040256 0.000001806 -0.000055274 14 1 0.000040311 -0.000001822 -0.000055329 15 16 -0.000651425 0.000003797 0.001146003 16 8 -0.000064002 -0.000001627 0.000203369 17 8 -0.000864626 -0.000001873 0.000700232 18 1 0.000033655 0.000001133 -0.000050280 19 1 0.000033725 -0.000001153 -0.000050360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146003 RMS 0.000278646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06055 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809475 -0.744407 -0.844606 2 6 0 0.809497 0.744028 -0.844910 3 6 0 1.902942 1.416503 -0.122340 4 6 0 2.874329 0.729191 0.508251 5 6 0 2.874402 -0.729076 0.508407 6 6 0 1.903043 -1.416619 -0.121978 7 6 0 -0.136583 -1.471961 -1.462610 8 6 0 -0.136402 1.471356 -1.463424 9 1 0 1.887983 2.506672 -0.126879 10 1 0 3.683760 1.229267 1.038590 11 1 0 3.683912 -1.228959 1.038806 12 1 0 1.888186 -2.506791 -0.126276 13 1 0 -0.954610 -1.047583 -2.028316 14 1 0 -0.954301 1.046756 -2.029147 15 16 0 -1.990150 0.000580 0.661798 16 8 0 -3.153712 -0.000607 -0.127595 17 8 0 -1.609732 0.000265 2.013411 18 1 0 -0.146720 -2.552340 -1.464562 19 1 0 -0.146507 2.551732 -1.465826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487413 1.343983 2.441401 3.674618 4.218408 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923324 3.441901 2.129721 13 H 2.145945 2.778919 4.227300 4.924619 4.604100 14 H 2.778904 2.145937 3.454919 4.604091 4.924604 15 S 3.265296 3.265104 4.216144 4.921139 4.921361 16 O 4.095631 4.095857 5.251473 6.105259 6.105188 17 O 3.817769 3.817833 4.348107 4.785775 4.785858 18 H 2.137118 3.487744 4.664160 4.877209 4.042780 19 H 3.487742 2.137118 2.700729 4.042782 4.877211 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943317 0.000000 9 H 3.923323 4.659675 2.637493 0.000000 10 H 3.393903 5.305436 4.572999 2.492969 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090282 2.637489 4.659675 5.013463 4.305708 13 H 3.454923 1.081336 2.708066 4.932395 6.008696 14 H 4.227284 2.708056 1.081335 3.718677 5.563805 15 S 4.216600 3.180754 3.180587 4.684274 5.817636 16 O 5.251275 3.612508 3.613208 5.630731 7.044401 17 O 4.348222 4.052201 4.052554 4.805926 5.521030 18 H 2.700726 1.080428 4.023709 5.614535 5.936235 19 H 4.664160 4.023707 1.080426 2.435972 4.763607 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563813 3.718673 0.000000 14 H 6.008680 4.932378 2.094340 0.000000 15 S 5.817979 4.685025 3.067198 3.067353 0.000000 16 O 7.044319 5.630425 3.089490 3.090352 1.406065 17 O 5.521188 4.806144 4.226431 4.226938 1.404128 18 H 4.763604 2.435965 1.798554 3.731546 3.799611 19 H 5.936237 5.614536 3.731554 1.798559 3.799234 16 17 18 19 16 O 0.000000 17 O 2.639655 0.000000 18 H 4.164231 4.555489 0.000000 19 H 4.165163 4.555886 5.104071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816857 0.6096954 0.6060096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2620163823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114836048882E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250134 -0.000005215 -0.000337349 2 6 0.000250287 0.000005159 -0.000337613 3 6 0.000115792 -0.000009231 -0.000123264 4 6 -0.000044535 0.000006367 0.000093421 5 6 -0.000044579 -0.000006350 0.000093549 6 6 0.000115613 0.000009188 -0.000123008 7 6 0.000375334 0.000010286 -0.000519924 8 6 0.000375942 -0.000010439 -0.000520601 9 1 0.000010734 -0.000001015 -0.000012656 10 1 -0.000017586 -0.000001416 0.000019873 11 1 -0.000017593 0.000001422 0.000019888 12 1 0.000010709 0.000001009 -0.000012619 13 1 0.000039074 0.000001478 -0.000052828 14 1 0.000039134 -0.000001492 -0.000052890 15 16 -0.000630729 0.000004001 0.001102967 16 8 -0.000053048 -0.000001732 0.000187927 17 8 -0.000839277 -0.000002000 0.000670120 18 1 0.000032260 0.000000990 -0.000047453 19 1 0.000032334 -0.000001009 -0.000047538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102967 RMS 0.000267503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.004652001 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30484 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814881 -0.744400 -0.851902 2 6 0 0.814907 0.744020 -0.852211 3 6 0 1.905333 1.416499 -0.125075 4 6 0 2.873580 0.729195 0.510330 5 6 0 2.873651 -0.729080 0.510488 6 6 0 1.905431 -1.416616 -0.124707 7 6 0 -0.128523 -1.471854 -1.473986 8 6 0 -0.128329 1.471246 -1.474817 9 1 0 1.890692 2.506667 -0.130146 10 1 0 3.680533 1.229258 1.044431 11 1 0 3.680683 -1.228950 1.044650 12 1 0 1.890889 -2.506786 -0.129533 13 1 0 -0.944967 -1.046996 -2.041586 14 1 0 -0.944643 1.046166 -2.042435 15 16 0 -1.995280 0.000615 0.670688 16 8 0 -3.154705 -0.000637 -0.124744 17 8 0 -1.623355 0.000230 2.024690 18 1 0 -0.138472 -2.552195 -1.476762 19 1 0 -0.138239 2.551584 -1.478051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487321 3.781365 4.218382 3.674629 8 C 2.487320 1.343946 2.441431 3.674630 4.218383 9 H 3.499677 2.187605 1.090277 2.129714 3.441900 10 H 3.962748 3.470521 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923315 3.441901 2.129715 13 H 2.145688 2.778400 4.226823 4.924269 4.603911 14 H 2.778385 2.145680 3.454820 4.603901 4.924255 15 S 3.281818 3.281619 4.225252 4.925681 4.925911 16 O 4.103602 4.103845 5.254738 6.105423 6.105344 17 O 3.843728 3.843813 4.367945 4.800739 4.800808 18 H 2.137160 3.487697 4.664197 4.877347 4.042993 19 H 3.487695 2.137160 2.700954 4.042996 4.877348 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781365 2.943101 0.000000 9 H 3.923314 4.659589 2.637552 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637549 4.659589 5.013453 4.305699 13 H 3.454825 1.081321 2.707336 4.931844 6.008334 14 H 4.226807 2.707326 1.081320 3.718741 5.563678 15 S 4.225724 3.201964 3.201789 4.692804 5.819287 16 O 5.254520 3.625288 3.626030 5.634060 7.042733 17 O 4.368030 4.079496 4.079895 4.824320 5.531965 18 H 2.700951 1.080390 4.023455 5.614532 5.936380 19 H 4.664198 4.023452 1.080388 2.436273 4.763872 11 12 13 14 15 11 H 0.000000 12 H 2.492978 0.000000 13 H 5.563686 3.718738 0.000000 14 H 6.008319 4.931826 2.093162 0.000000 15 S 5.819642 4.693583 3.091452 3.091610 0.000000 16 O 7.042640 5.633722 3.106781 3.107685 1.406052 17 O 5.532105 4.824491 4.253409 4.253955 1.404154 18 H 4.763869 2.436266 1.798634 3.730697 3.817868 19 H 5.936382 5.614532 3.730705 1.798639 3.817476 16 17 18 19 16 O 0.000000 17 O 2.639148 0.000000 18 H 4.175651 4.580384 0.000000 19 H 4.176642 4.580848 5.103780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5719964 0.6081250 0.6030203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9674431994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 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) = -0.116024424734E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239903 -0.000005199 -0.000321473 2 6 0.000240067 0.000005156 -0.000321755 3 6 0.000111135 -0.000008906 -0.000118051 4 6 -0.000039621 0.000006008 0.000083705 5 6 -0.000039671 -0.000005993 0.000083831 6 6 0.000110953 0.000008866 -0.000117796 7 6 0.000361106 0.000009556 -0.000495047 8 6 0.000361759 -0.000009699 -0.000495773 9 1 0.000010198 -0.000000967 -0.000011933 10 1 -0.000016446 -0.000001353 0.000018219 11 1 -0.000016453 0.000001358 0.000018232 12 1 0.000010171 0.000000962 -0.000011896 13 1 0.000037967 0.000001215 -0.000050538 14 1 0.000038031 -0.000001229 -0.000050603 15 16 -0.000611428 0.000004219 0.001063520 16 8 -0.000043375 -0.000001840 0.000174853 17 8 -0.000816330 -0.000002137 0.000642442 18 1 0.000030977 0.000000875 -0.000044923 19 1 0.000031058 -0.000000893 -0.000045014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063520 RMS 0.000257400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004736926 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54913 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820287 -0.744393 -0.859140 2 6 0 0.820318 0.744011 -0.859455 3 6 0 1.907732 1.416494 -0.127803 4 6 0 2.872895 0.729199 0.512278 5 6 0 2.872965 -0.729084 0.512439 6 6 0 1.907826 -1.416611 -0.127429 7 6 0 -0.120455 -1.471760 -1.485270 8 6 0 -0.120246 1.471149 -1.486119 9 1 0 1.893383 2.506659 -0.133357 10 1 0 3.677407 1.229250 1.050049 11 1 0 3.677556 -1.228941 1.050272 12 1 0 1.893573 -2.506780 -0.132734 13 1 0 -0.935257 -1.046463 -2.054870 14 1 0 -0.934916 1.045630 -2.055739 15 16 0 -2.000448 0.000652 0.679610 16 8 0 -3.155596 -0.000670 -0.122002 17 8 0 -1.637144 0.000192 2.035977 18 1 0 -0.130229 -2.552065 -1.488794 19 1 0 -0.129974 2.551451 -1.490109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346706 7 C 1.343911 2.487235 3.781305 4.218360 3.674639 8 C 2.487234 1.343912 2.441455 3.674640 4.218361 9 H 3.499663 2.187605 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 H 2.145449 2.777923 4.226385 4.923946 4.603733 14 H 2.777908 2.145441 3.454725 4.603723 4.923932 15 S 3.298392 3.298185 4.234430 4.930340 4.930580 16 O 4.111465 4.111725 5.257916 6.105549 6.105461 17 O 3.869764 3.869873 4.387938 4.815970 4.816025 18 H 2.137199 3.487653 4.664230 4.877472 4.043187 19 H 3.487651 2.137199 2.701157 4.043190 4.877473 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942909 0.000000 9 H 3.923302 4.659510 2.637603 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637599 4.659510 5.013440 4.305690 13 H 3.454730 1.081307 2.706675 4.931338 6.008000 14 H 4.226369 2.706665 1.081306 3.718795 5.563557 15 S 4.234920 3.223209 3.223027 4.701373 5.821058 16 O 5.257676 3.637951 3.638738 5.637288 7.041047 17 O 4.387991 4.106844 4.107293 4.842831 5.543202 18 H 2.701154 1.080355 4.023227 5.614526 5.936511 19 H 4.664230 4.023225 1.080353 2.436546 4.764113 11 12 13 14 15 11 H 0.000000 12 H 2.492985 0.000000 13 H 5.563565 3.718792 0.000000 14 H 6.007985 4.931320 2.092093 0.000000 15 S 5.821428 4.702182 3.115840 3.116002 0.000000 16 O 7.040941 5.636915 3.124030 3.124980 1.406041 17 O 5.543322 4.842951 4.280556 4.281145 1.404181 18 H 4.764109 2.436539 1.798708 3.729927 3.836151 19 H 5.936513 5.614527 3.729936 1.798713 3.835743 16 17 18 19 16 O 0.000000 17 O 2.638669 0.000000 18 H 4.186954 4.605303 0.000000 19 H 4.188010 4.605840 5.103516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624935 0.6065248 0.6000349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6745678552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117166739195E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230672 -0.000005165 -0.000307162 2 6 0.000230844 0.000005133 -0.000307460 3 6 0.000107005 -0.000008611 -0.000113499 4 6 -0.000035384 0.000005682 0.000075231 5 6 -0.000035438 -0.000005669 0.000075356 6 6 0.000106815 0.000008573 -0.000113244 7 6 0.000347947 0.000008979 -0.000472350 8 6 0.000348646 -0.000009111 -0.000473124 9 1 0.000009732 -0.000000926 -0.000011316 10 1 -0.000015450 -0.000001294 0.000016766 11 1 -0.000015456 0.000001298 0.000016778 12 1 0.000009703 0.000000921 -0.000011279 13 1 0.000036915 0.000001000 -0.000048384 14 1 0.000036985 -0.000001012 -0.000048454 15 16 -0.000593183 0.000004466 0.001027035 16 8 -0.000034735 -0.000001960 0.000163702 17 8 -0.000795283 -0.000002286 0.000616764 18 1 0.000029789 0.000000782 -0.000042631 19 1 0.000029876 -0.000000800 -0.000042730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027035 RMS 0.000248141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004841940 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79342 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825696 -0.744385 -0.866326 2 6 0 0.825732 0.744002 -0.866648 3 6 0 1.910139 1.416487 -0.130528 4 6 0 2.872270 0.729202 0.514106 5 6 0 2.872338 -0.729087 0.514269 6 6 0 1.910228 -1.416605 -0.130148 7 6 0 -0.112382 -1.471675 -1.496462 8 6 0 -0.112157 1.471062 -1.497330 9 1 0 1.896062 2.506651 -0.136526 10 1 0 3.674372 1.229243 1.055465 11 1 0 3.674519 -1.228933 1.055691 12 1 0 1.896244 -2.506772 -0.135892 13 1 0 -0.925491 -1.045976 -2.068152 14 1 0 -0.925132 1.045140 -2.069043 15 16 0 -2.005649 0.000694 0.688558 16 8 0 -3.156388 -0.000707 -0.119355 17 8 0 -1.651095 0.000149 2.047267 18 1 0 -0.121993 -2.551946 -1.500664 19 1 0 -0.121714 2.551330 -1.502009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487155 1.343880 2.441477 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129702 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089255 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145227 2.777484 4.225981 4.923648 4.603567 14 H 2.777468 2.145219 3.454635 4.603557 4.923633 15 S 3.315015 3.314799 4.243675 4.935105 4.935354 16 O 4.119225 4.119505 5.261013 6.105633 6.105535 17 O 3.895876 3.896010 4.408083 4.831453 4.831493 18 H 2.137236 3.487611 4.664258 4.877586 4.043365 19 H 3.487609 2.137235 2.701343 4.043367 4.877588 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942737 0.000000 9 H 3.923287 4.659437 2.637646 0.000000 10 H 3.393876 5.305355 4.573078 2.492990 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090272 2.637642 4.659437 5.013423 4.305680 13 H 3.454639 1.081294 2.706073 4.930872 6.007691 14 H 4.225964 2.706062 1.081292 3.718840 5.563441 15 S 4.244186 3.244479 3.244288 4.709982 5.822937 16 O 5.260749 3.650499 3.651337 5.640424 7.039336 17 O 4.408101 4.134238 4.134742 4.861463 5.554722 18 H 2.701340 1.080322 4.023022 5.614519 5.936630 19 H 4.664258 4.023020 1.080320 2.436793 4.764332 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563449 3.718837 0.000000 14 H 6.007675 4.930854 2.091117 0.000000 15 S 5.823322 4.710826 3.140336 3.140502 0.000000 16 O 7.039216 5.640011 3.141225 3.142226 1.406031 17 O 5.554821 4.861528 4.307848 4.308485 1.404208 18 H 4.764328 2.436786 1.798777 3.729225 3.854455 19 H 5.936632 5.614519 3.729234 1.798781 3.854029 16 17 18 19 16 O 0.000000 17 O 2.638211 0.000000 18 H 4.198141 4.630244 0.000000 19 H 4.199270 4.630863 5.103276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5531768 0.6048959 0.5970546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3834811566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118266758985E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222196 -0.000005133 -0.000294103 2 6 0.000222385 0.000005116 -0.000294426 3 6 0.000103312 -0.000008341 -0.000109458 4 6 -0.000031747 0.000005419 0.000067773 5 6 -0.000031800 -0.000005408 0.000067891 6 6 0.000103115 0.000008305 -0.000109197 7 6 0.000335646 0.000008514 -0.000451426 8 6 0.000336394 -0.000008643 -0.000452249 9 1 0.000009327 -0.000000891 -0.000010786 10 1 -0.000014573 -0.000001243 0.000015480 11 1 -0.000014577 0.000001247 0.000015489 12 1 0.000009298 0.000000886 -0.000010750 13 1 0.000035896 0.000000826 -0.000046334 14 1 0.000035971 -0.000000837 -0.000046409 15 16 -0.000575707 0.000004728 0.000992966 16 8 -0.000026893 -0.000002087 0.000154078 17 8 -0.000775696 -0.000002443 0.000592668 18 1 0.000028680 0.000000709 -0.000040550 19 1 0.000028774 -0.000000726 -0.000040656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992966 RMS 0.000239554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970545 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03771 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831108 -0.744376 -0.873464 2 6 0 0.831150 0.743991 -0.873793 3 6 0 1.912557 1.416480 -0.133256 4 6 0 2.871699 0.729204 0.515824 5 6 0 2.871765 -0.729089 0.515989 6 6 0 1.912641 -1.416598 -0.132869 7 6 0 -0.104308 -1.471598 -1.507562 8 6 0 -0.104065 1.470983 -1.508453 9 1 0 1.898734 2.506641 -0.139663 10 1 0 3.671417 1.229236 1.060696 11 1 0 3.671562 -1.228925 1.060925 12 1 0 1.898908 -2.506763 -0.139018 13 1 0 -0.915681 -1.045529 -2.081417 14 1 0 -0.915300 1.044691 -2.082333 15 16 0 -2.010878 0.000739 0.697529 16 8 0 -3.157082 -0.000747 -0.116791 17 8 0 -1.665207 0.000102 2.058555 18 1 0 -0.113769 -2.551837 -1.512382 19 1 0 -0.113463 2.551218 -1.513760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438249 1.346702 7 C 1.343851 2.487083 3.781197 4.218322 3.674655 8 C 2.487082 1.343851 2.441495 3.674656 4.218323 9 H 3.499629 2.187605 1.090268 2.129696 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184305 1.089250 12 H 2.187605 3.499630 3.923271 3.441892 2.129697 13 H 2.145021 2.777077 4.225606 4.923371 4.603412 14 H 2.777061 2.145012 3.454548 4.603402 4.923356 15 S 3.331682 3.331457 4.252983 4.939964 4.940224 16 O 4.126888 4.127189 5.264033 6.105672 6.105563 17 O 3.922063 3.922224 4.428381 4.847177 4.847200 18 H 2.137270 3.487571 4.664282 4.877691 4.043528 19 H 3.487569 2.137269 2.701514 4.043530 4.877693 6 7 8 9 10 6 C 0.000000 7 C 2.441493 0.000000 8 C 3.781198 2.942581 0.000000 9 H 3.923270 4.659368 2.637684 0.000000 10 H 3.393866 5.305332 4.573098 2.492996 0.000000 11 H 2.134050 4.573097 5.305334 4.305669 2.458161 12 H 1.090269 2.637680 4.659369 5.013404 4.305669 13 H 3.454553 1.081281 2.705521 4.930441 6.007403 14 H 4.225589 2.705509 1.081280 3.718878 5.563332 15 S 4.253518 3.265764 3.265564 4.718634 5.824910 16 O 5.263743 3.662933 3.663827 5.643474 7.037594 17 O 4.428361 4.161671 4.162235 4.880223 5.566511 18 H 2.701511 1.080291 4.022833 5.614510 5.936739 19 H 4.664282 4.022831 1.080289 2.437020 4.764533 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563339 3.718875 0.000000 14 H 6.007388 4.930423 2.090220 0.000000 15 S 5.825312 4.719514 3.164914 3.165084 0.000000 16 O 7.037459 5.643018 3.158355 3.159412 1.406024 17 O 5.566587 4.880228 4.335263 4.335952 1.404237 18 H 4.764529 2.437013 1.798840 3.728580 3.872774 19 H 5.936742 5.614510 3.728589 1.798845 3.872328 16 17 18 19 16 O 0.000000 17 O 2.637769 0.000000 18 H 4.209215 4.655207 0.000000 19 H 4.210424 4.655915 5.103055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440461 0.6032393 0.5940805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0942697834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119327448899E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214337 -0.000005071 -0.000282051 2 6 0.000214531 0.000005064 -0.000282390 3 6 0.000099944 -0.000008095 -0.000105826 4 6 -0.000028594 0.000005184 0.000061147 5 6 -0.000028644 -0.000005173 0.000061266 6 6 0.000099731 0.000008062 -0.000105557 7 6 0.000323969 0.000008130 -0.000431901 8 6 0.000324770 -0.000008252 -0.000432779 9 1 0.000008962 -0.000000861 -0.000010320 10 1 -0.000013795 -0.000001200 0.000014327 11 1 -0.000013800 0.000001203 0.000014337 12 1 0.000008934 0.000000856 -0.000010285 13 1 0.000034900 0.000000684 -0.000044381 14 1 0.000034979 -0.000000694 -0.000044461 15 16 -0.000558763 0.000005012 0.000960804 16 8 -0.000019648 -0.000002221 0.000145634 17 8 -0.000757178 -0.000002612 0.000569808 18 1 0.000027632 0.000000651 -0.000038631 19 1 0.000027732 -0.000000666 -0.000038741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960804 RMS 0.000231486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119324 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28200 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836524 -0.744367 -0.880559 2 6 0 0.836573 0.743980 -0.880896 3 6 0 1.914986 1.416471 -0.135990 4 6 0 2.871176 0.729206 0.517438 5 6 0 2.871241 -0.729091 0.517607 6 6 0 1.915065 -1.416590 -0.135595 7 6 0 -0.096235 -1.471527 -1.518572 8 6 0 -0.095972 1.470910 -1.519487 9 1 0 1.901404 2.506630 -0.142778 10 1 0 3.668534 1.229229 1.065756 11 1 0 3.668678 -1.228918 1.065988 12 1 0 1.901570 -2.506753 -0.142122 13 1 0 -0.905834 -1.045116 -2.094652 14 1 0 -0.905431 1.044274 -2.095595 15 16 0 -2.016130 0.000790 0.706521 16 8 0 -3.157680 -0.000792 -0.114302 17 8 0 -1.679478 0.000050 2.069838 18 1 0 -0.105558 -2.551735 -1.523956 19 1 0 -0.105223 2.551114 -1.525370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487012 1.343825 2.441512 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129690 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470581 3.962765 3.393857 2.184300 1.089245 12 H 2.187605 3.499611 3.923252 3.441887 2.129692 13 H 2.144828 2.776698 4.225257 4.923113 4.603267 14 H 2.776681 2.144819 3.454466 4.603257 4.923098 15 S 3.348390 3.348154 4.262353 4.944906 4.945180 16 O 4.134455 4.134780 5.266976 6.105661 6.105539 17 O 3.948323 3.948515 4.448830 4.863133 4.863137 18 H 2.137302 3.487532 4.664302 4.877788 4.043679 19 H 3.487529 2.137301 2.701672 4.043681 4.877789 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942436 0.000000 9 H 3.923251 4.659303 2.637718 0.000000 10 H 3.393856 5.305311 4.573117 2.493002 0.000000 11 H 2.134053 4.573115 5.305312 4.305658 2.458146 12 H 1.090266 2.637714 4.659304 5.013384 4.305658 13 H 3.454471 1.081270 2.705009 4.930040 6.007135 14 H 4.225240 2.704997 1.081268 3.718911 5.563228 15 S 4.262912 3.287058 3.286848 4.727327 5.826965 16 O 5.266657 3.675252 3.676207 5.646441 7.035814 17 O 4.448768 4.189138 4.189770 4.899115 5.578556 18 H 2.701669 1.080262 4.022659 5.614500 5.936840 19 H 4.664302 4.022656 1.080260 2.437229 4.764720 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563236 3.718908 0.000000 14 H 6.007119 4.930021 2.089391 0.000000 15 S 5.827387 4.728249 3.189552 3.189729 0.000000 16 O 7.035662 5.645938 3.175406 3.176525 1.406019 17 O 5.578606 4.899054 4.362782 4.363529 1.404268 18 H 4.764715 2.437222 1.798899 3.727983 3.891104 19 H 5.936842 5.614500 3.727993 1.798904 3.890637 16 17 18 19 16 O 0.000000 17 O 2.637337 0.000000 18 H 4.220176 4.680190 0.000000 19 H 4.221472 4.680996 5.102849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351004 0.6015560 0.5911139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8070148382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120351078860E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-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 0.000206911 -0.000005012 -0.000270757 2 6 0.000207117 0.000005022 -0.000271114 3 6 0.000096820 -0.000007872 -0.000102497 4 6 -0.000025845 0.000004991 0.000055197 5 6 -0.000025896 -0.000004981 0.000055313 6 6 0.000096599 0.000007839 -0.000102218 7 6 0.000312758 0.000007816 -0.000413475 8 6 0.000313609 -0.000007936 -0.000414405 9 1 0.000008635 -0.000000835 -0.000009912 10 1 -0.000013097 -0.000001160 0.000013280 11 1 -0.000013102 0.000001163 0.000013290 12 1 0.000008604 0.000000829 -0.000009875 13 1 0.000033908 0.000000567 -0.000042500 14 1 0.000033996 -0.000000575 -0.000042584 15 16 -0.000542148 0.000005303 0.000930107 16 8 -0.000012831 -0.000002356 0.000138078 17 8 -0.000739396 -0.000002786 0.000547872 18 1 0.000026627 0.000000602 -0.000036840 19 1 0.000026732 -0.000000620 -0.000036959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930107 RMS 0.000223808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291735 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52629 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841944 -0.744357 -0.887612 2 6 0 0.842000 0.743969 -0.887958 3 6 0 1.917428 1.416462 -0.138733 4 6 0 2.870697 0.729208 0.518957 5 6 0 2.870760 -0.729093 0.519128 6 6 0 1.917501 -1.416582 -0.138331 7 6 0 -0.088168 -1.471460 -1.529492 8 6 0 -0.087883 1.470841 -1.530433 9 1 0 1.904075 2.506619 -0.145881 10 1 0 3.665716 1.229222 1.070658 11 1 0 3.665858 -1.228910 1.070893 12 1 0 1.904232 -2.506743 -0.145212 13 1 0 -0.895963 -1.044730 -2.107844 14 1 0 -0.895534 1.043886 -2.108818 15 16 0 -2.021399 0.000844 0.715531 16 8 0 -3.158178 -0.000841 -0.111882 17 8 0 -1.693906 -0.000008 2.081111 18 1 0 -0.097365 -2.551639 -1.535390 19 1 0 -0.096997 2.551015 -1.536844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875008 2.468854 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343799 2.486946 3.781100 4.218289 3.674671 8 C 2.486945 1.343800 2.441528 3.674672 4.218291 9 H 3.499590 2.187606 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184294 11 H 3.470595 3.962768 3.393848 2.184294 1.089240 12 H 2.187606 3.499591 3.923233 3.441882 2.129686 13 H 2.144647 2.776343 4.224930 4.922872 4.603131 14 H 2.776326 2.144638 3.454388 4.603120 4.922857 15 S 3.365134 3.364887 4.271779 4.949925 4.950212 16 O 4.141926 4.142277 5.269843 6.105593 6.105458 17 O 3.974658 3.974883 4.469432 4.879312 4.879296 18 H 2.137332 3.487493 4.664319 4.877878 4.043821 19 H 3.487490 2.137331 2.701820 4.043823 4.877880 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923231 4.659241 2.637749 0.000000 10 H 3.393846 5.305291 4.573135 2.493008 0.000000 11 H 2.134056 4.573133 5.305292 4.305647 2.458133 12 H 1.090263 2.637745 4.659241 5.013362 4.305648 13 H 3.454393 1.081259 2.704532 4.929665 6.006884 14 H 4.224912 2.704519 1.081258 3.718940 5.563130 15 S 4.272366 3.308352 3.308131 4.736062 5.829092 16 O 5.269491 3.687451 3.688474 5.649329 7.033988 17 O 4.469325 4.216636 4.217340 4.918144 5.590847 18 H 2.701817 1.080235 4.022494 5.614488 5.936933 19 H 4.664318 4.022492 1.080232 2.437424 4.764894 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563138 3.718937 0.000000 14 H 6.006868 4.929645 2.088617 0.000000 15 S 5.829535 4.737029 3.214231 3.214414 0.000000 16 O 7.033817 5.648774 3.192364 3.193551 1.406017 17 O 5.590869 4.918011 4.390388 4.391198 1.404301 18 H 4.764889 2.437417 1.798955 3.727425 3.909441 19 H 5.936936 5.614488 3.727436 1.798959 3.908950 16 17 18 19 16 O 0.000000 17 O 2.636914 0.000000 18 H 4.231020 4.705194 0.000000 19 H 4.232413 4.706107 5.102655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263391 0.5998473 0.5881559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5217937426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121339327636E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199794 -0.000004949 -0.000260051 2 6 0.000200020 0.000004965 -0.000260424 3 6 0.000093856 -0.000007668 -0.000099364 4 6 -0.000023414 0.000004836 0.000049775 5 6 -0.000023468 -0.000004823 0.000049896 6 6 0.000093633 0.000007635 -0.000099080 7 6 0.000301846 0.000007545 -0.000395863 8 6 0.000302750 -0.000007658 -0.000396848 9 1 0.000008338 -0.000000811 -0.000009549 10 1 -0.000012458 -0.000001126 0.000012312 11 1 -0.000012466 0.000001126 0.000012324 12 1 0.000008305 0.000000806 -0.000009511 13 1 0.000032916 0.000000470 -0.000040679 14 1 0.000033010 -0.000000478 -0.000040773 15 16 -0.000525695 0.000005628 0.000900484 16 8 -0.000006297 -0.000002504 0.000131176 17 8 -0.000722082 -0.000002980 0.000526600 18 1 0.000025648 0.000000567 -0.000035150 19 1 0.000025764 -0.000000580 -0.000035275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900484 RMS 0.000216408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491477 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77058 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847367 -0.744346 -0.894627 2 6 0 0.847431 0.743957 -0.894983 3 6 0 1.919883 1.416453 -0.141489 4 6 0 2.870259 0.729209 0.520384 5 6 0 2.870320 -0.729094 0.520558 6 6 0 1.919950 -1.416573 -0.141079 7 6 0 -0.080110 -1.471396 -1.540320 8 6 0 -0.079800 1.470775 -1.541291 9 1 0 1.906752 2.506607 -0.148978 10 1 0 3.662959 1.229216 1.075410 11 1 0 3.663099 -1.228904 1.075648 12 1 0 1.906898 -2.506732 -0.148295 13 1 0 -0.886075 -1.044368 -2.120982 14 1 0 -0.885618 1.043522 -2.121989 15 16 0 -2.026682 0.000905 0.724560 16 8 0 -3.158574 -0.000894 -0.109528 17 8 0 -1.708493 -0.000072 2.092374 18 1 0 -0.089192 -2.551548 -1.546690 19 1 0 -0.088788 2.550922 -1.548187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441543 3.674680 4.218277 9 H 3.499569 2.187606 1.090259 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144477 2.776009 4.224622 4.922645 4.603003 14 H 2.775991 2.144468 3.454315 4.602992 4.922631 15 S 3.381911 3.381652 4.281260 4.955012 4.955314 16 O 4.149297 4.149677 5.272629 6.105462 6.105312 17 O 4.001068 4.001328 4.490189 4.895710 4.895672 18 H 2.137360 3.487455 4.664333 4.877962 4.043954 19 H 3.487452 2.137359 2.701958 4.043956 4.877964 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942171 0.000000 9 H 3.923210 4.659180 2.637778 0.000000 10 H 3.393836 5.305272 4.573152 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305636 2.458119 12 H 1.090261 2.637774 4.659181 5.013339 4.305637 13 H 3.454320 1.081250 2.704083 4.929311 6.006647 14 H 4.224604 2.704070 1.081248 3.718967 5.563038 15 S 4.281877 3.329639 3.329407 4.744841 5.831282 16 O 5.272242 3.699525 3.700622 5.652136 7.032109 17 O 4.490032 4.244160 4.244945 4.937317 5.603379 18 H 2.701955 1.080209 4.022338 5.614475 5.937021 19 H 4.664333 4.022335 1.080206 2.437607 4.765057 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563046 3.718964 0.000000 14 H 6.006631 4.929291 2.087890 0.000000 15 S 5.831749 4.745858 3.238933 3.239123 0.000000 16 O 7.031918 5.651524 3.209211 3.210472 1.406017 17 O 5.603370 4.937104 4.418064 4.418944 1.404337 18 H 4.765053 2.437599 1.799007 3.726901 3.927781 19 H 5.937023 5.614474 3.726912 1.799012 3.927264 16 17 18 19 16 O 0.000000 17 O 2.636495 0.000000 18 H 4.241742 4.730218 0.000000 19 H 4.243241 4.731248 5.102470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177611 0.5981139 0.5852074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2386796691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122293382673E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192863 -0.000004881 -0.000249712 2 6 0.000193092 0.000004904 -0.000250115 3 6 0.000091046 -0.000007470 -0.000096430 4 6 -0.000021237 0.000004680 0.000044794 5 6 -0.000021296 -0.000004670 0.000044916 6 6 0.000090800 0.000007442 -0.000096137 7 6 0.000291111 0.000007312 -0.000378876 8 6 0.000292078 -0.000007420 -0.000379918 9 1 0.000008055 -0.000000789 -0.000009206 10 1 -0.000011872 -0.000001093 0.000011415 11 1 -0.000011876 0.000001095 0.000011426 12 1 0.000008020 0.000000786 -0.000009168 13 1 0.000031909 0.000000386 -0.000038899 14 1 0.000032008 -0.000000396 -0.000038996 15 16 -0.000509283 0.000005967 0.000871619 16 8 0.000000089 -0.000002658 0.000124768 17 8 -0.000705021 -0.000003182 0.000505728 18 1 0.000024696 0.000000535 -0.000033539 19 1 0.000024815 -0.000000548 -0.000033671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871619 RMS 0.000209200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717209 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01487 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852794 -0.744335 -0.901604 2 6 0 0.852866 0.743945 -0.901971 3 6 0 1.922352 1.416443 -0.144260 4 6 0 2.869860 0.729210 0.521723 5 6 0 2.869918 -0.729096 0.521900 6 6 0 1.922412 -1.416564 -0.143841 7 6 0 -0.072063 -1.471334 -1.551058 8 6 0 -0.071728 1.470712 -1.552061 9 1 0 1.909436 2.506595 -0.152075 10 1 0 3.660258 1.229209 1.080019 11 1 0 3.660395 -1.228897 1.080260 12 1 0 1.909570 -2.506720 -0.151379 13 1 0 -0.876181 -1.044026 -2.134053 14 1 0 -0.875693 1.043177 -2.135097 15 16 0 -2.031975 0.000971 0.733605 16 8 0 -3.158862 -0.000954 -0.107238 17 8 0 -1.723242 -0.000143 2.103624 18 1 0 -0.081042 -2.551460 -1.557861 19 1 0 -0.080598 2.550833 -1.559406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438235 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343755 2.486819 3.781009 4.218261 3.674688 8 C 2.486818 1.343756 2.441557 3.674689 4.218264 9 H 3.499547 2.187606 1.090257 2.129675 3.441869 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470622 3.962772 3.393828 2.184284 1.089229 12 H 2.187606 3.499548 3.923191 3.441870 2.129676 13 H 2.144318 2.775693 4.224331 4.922432 4.602883 14 H 2.775674 2.144308 3.454246 4.602872 4.922417 15 S 3.398717 3.398444 4.290793 4.960162 4.960481 16 O 4.156562 4.156974 5.275331 6.105261 6.105096 17 O 4.027553 4.027853 4.511103 4.912326 4.912264 18 H 2.137387 3.487416 4.664345 4.878041 4.044080 19 H 3.487413 2.137386 2.702089 4.044083 4.878044 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942046 0.000000 9 H 3.923189 4.659121 2.637806 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134064 4.573167 5.305256 4.305626 2.458106 12 H 1.090258 2.637802 4.659122 5.013316 4.305626 13 H 3.454251 1.081241 2.703658 4.928977 6.006424 14 H 4.224313 2.703644 1.081239 3.718993 5.562951 15 S 4.291444 3.350913 3.350668 4.753661 5.833531 16 O 5.274906 3.711463 3.712642 5.654861 7.030168 17 O 4.510891 4.271709 4.272581 4.956638 5.616150 18 H 2.702086 1.080185 4.022187 5.614460 5.937103 19 H 4.664344 4.022185 1.080182 2.437780 4.765212 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562959 3.718990 0.000000 14 H 6.006408 4.928956 2.087204 0.000000 15 S 5.834023 4.754734 3.263640 3.263838 0.000000 16 O 7.029955 5.654186 3.225927 3.227272 1.406021 17 O 5.616107 4.956339 4.445797 4.446754 1.404375 18 H 4.765208 2.437771 1.799056 3.726405 3.946120 19 H 5.937105 5.614459 3.726417 1.799061 3.945575 16 17 18 19 16 O 0.000000 17 O 2.636080 0.000000 18 H 4.252336 4.755262 0.000000 19 H 4.253952 4.756421 5.102293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093660 0.5963569 0.5822695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9577466007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123214032743E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186046 -0.000004793 -0.000239655 2 6 0.000186283 0.000004827 -0.000240087 3 6 0.000088305 -0.000007283 -0.000093589 4 6 -0.000019245 0.000004546 0.000040150 5 6 -0.000019312 -0.000004534 0.000040280 6 6 0.000088042 0.000007259 -0.000093286 7 6 0.000280455 0.000007087 -0.000362327 8 6 0.000281479 -0.000007196 -0.000363423 9 1 0.000007786 -0.000000768 -0.000008887 10 1 -0.000011318 -0.000001063 0.000010568 11 1 -0.000011320 0.000001066 0.000010579 12 1 0.000007749 0.000000766 -0.000008848 13 1 0.000030877 0.000000319 -0.000037148 14 1 0.000030984 -0.000000327 -0.000037252 15 16 -0.000492787 0.000006309 0.000843212 16 8 0.000006359 -0.000002811 0.000118655 17 8 -0.000688007 -0.000003388 0.000485160 18 1 0.000023751 0.000000508 -0.000031982 19 1 0.000023873 -0.000000523 -0.000032119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843212 RMS 0.000202108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961759 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25916 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858222 -0.744323 -0.908545 2 6 0 0.858303 0.743932 -0.908922 3 6 0 1.924836 1.416433 -0.147048 4 6 0 2.869498 0.729211 0.522975 5 6 0 2.869554 -0.729097 0.523156 6 6 0 1.924889 -1.416554 -0.146620 7 6 0 -0.064033 -1.471274 -1.561702 8 6 0 -0.063668 1.470651 -1.562740 9 1 0 1.912130 2.506583 -0.155178 10 1 0 3.657611 1.229203 1.084488 11 1 0 3.657746 -1.228890 1.084733 12 1 0 1.912252 -2.506709 -0.154466 13 1 0 -0.866290 -1.043701 -2.147047 14 1 0 -0.865767 1.042850 -2.148131 15 16 0 -2.037274 0.001044 0.742668 16 8 0 -3.159034 -0.001019 -0.105013 17 8 0 -1.738155 -0.000221 2.114861 18 1 0 -0.072918 -2.551376 -1.568904 19 1 0 -0.072431 2.550746 -1.570501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875029 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218248 3.674696 8 C 2.486757 1.343737 2.441572 3.674698 4.218251 9 H 3.499525 2.187606 1.090254 2.129670 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393818 2.184278 1.089224 12 H 2.187606 3.499526 3.923169 3.441864 2.129672 13 H 2.144168 2.775393 4.224055 4.922230 4.602770 14 H 2.775374 2.144157 3.454181 4.602759 4.922215 15 S 3.415549 3.415260 4.300377 4.965371 4.965708 16 O 4.163714 4.164159 5.277943 6.104982 6.104799 17 O 4.054114 4.054457 4.532179 4.929162 4.929074 18 H 2.137413 3.487378 4.664354 4.878116 4.044200 19 H 3.487374 2.137412 2.702214 4.044203 4.878119 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637833 0.000000 10 H 3.393816 5.305236 4.573186 2.493026 0.000000 11 H 2.134067 4.573184 5.305239 4.305615 2.458094 12 H 1.090256 2.637829 4.659065 5.013292 4.305615 13 H 3.454187 1.081233 2.703254 4.928659 6.006213 14 H 4.224036 2.703238 1.081231 3.719017 5.562869 15 S 4.301064 3.372169 3.371909 4.762525 5.835832 16 O 5.277475 3.723255 3.724522 5.657498 7.028159 17 O 4.531908 4.299278 4.300246 4.976115 5.629160 18 H 2.702210 1.080162 4.022042 5.614444 5.937180 19 H 4.664354 4.022039 1.080159 2.437944 4.765360 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562877 3.719014 0.000000 14 H 6.006196 4.928637 2.086551 0.000000 15 S 5.836352 4.763658 3.288336 3.288542 0.000000 16 O 7.027920 5.656755 3.242494 3.243928 1.406028 17 O 5.629081 4.975721 4.473573 4.474613 1.404416 18 H 4.765355 2.437935 1.799103 3.725933 3.964455 19 H 5.937183 5.614443 3.725945 1.799108 3.963879 16 17 18 19 16 O 0.000000 17 O 2.635666 0.000000 18 H 4.262794 4.780327 0.000000 19 H 4.264537 4.781627 5.102122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011533 0.5945769 0.5793430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6790646170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124101753347E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179265 -0.000004715 -0.000229810 2 6 0.000179522 0.000004764 -0.000230253 3 6 0.000085592 -0.000007103 -0.000090778 4 6 -0.000017387 0.000004435 0.000035762 5 6 -0.000017452 -0.000004421 0.000035895 6 6 0.000085323 0.000007079 -0.000090455 7 6 0.000269781 0.000006884 -0.000346041 8 6 0.000270860 -0.000006990 -0.000347200 9 1 0.000007531 -0.000000751 -0.000008588 10 1 -0.000010785 -0.000001035 0.000009759 11 1 -0.000010790 0.000001037 0.000009771 12 1 0.000007494 0.000000746 -0.000008547 13 1 0.000029824 0.000000257 -0.000035423 14 1 0.000029937 -0.000000265 -0.000035530 15 16 -0.000476189 0.000006682 0.000815090 16 8 0.000012628 -0.000002977 0.000112738 17 8 -0.000670906 -0.000003612 0.000464704 18 1 0.000022810 0.000000486 -0.000030474 19 1 0.000022943 -0.000000501 -0.000030620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815090 RMS 0.000195078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242753 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50345 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863650 -0.744311 -0.915448 2 6 0 0.863741 0.743919 -0.915838 3 6 0 1.927336 1.416424 -0.149856 4 6 0 2.869174 0.729212 0.524142 5 6 0 2.869227 -0.729097 0.524327 6 6 0 1.927380 -1.416545 -0.149418 7 6 0 -0.056024 -1.471215 -1.572249 8 6 0 -0.055627 1.470590 -1.573326 9 1 0 1.914836 2.506571 -0.158291 10 1 0 3.655019 1.229197 1.088821 11 1 0 3.655152 -1.228884 1.089069 12 1 0 1.914946 -2.506697 -0.157563 13 1 0 -0.856411 -1.043391 -2.159952 14 1 0 -0.855851 1.042537 -2.161081 15 16 0 -2.042578 0.001124 0.751749 16 8 0 -3.159084 -0.001090 -0.102857 17 8 0 -1.753240 -0.000308 2.126082 18 1 0 -0.064824 -2.551293 -1.579820 19 1 0 -0.064290 2.550662 -1.581474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468910 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218236 3.674706 8 C 2.486696 1.343718 2.441586 3.674707 4.218239 9 H 3.499501 2.187606 1.090251 2.129666 3.441856 10 H 3.962773 3.470646 2.134072 1.089220 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499502 3.923148 3.441857 2.129668 13 H 2.144026 2.775107 4.223792 4.922038 4.602663 14 H 2.775087 2.144015 3.454120 4.602652 4.922023 15 S 3.432401 3.432096 4.310009 4.970636 4.970993 16 O 4.170739 4.171223 5.280456 6.104618 6.104415 17 O 4.080754 4.081145 4.553423 4.946223 4.946105 18 H 2.137438 3.487339 4.664362 4.878188 4.044315 19 H 3.487335 2.137436 2.702333 4.044318 4.878190 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780924 2.941806 0.000000 9 H 3.923146 4.659007 2.637860 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305604 2.458081 12 H 1.090253 2.637855 4.659008 5.013268 4.305604 13 H 3.454126 1.081225 2.702866 4.928355 6.006012 14 H 4.223772 2.702850 1.081223 3.719041 5.562791 15 S 4.310737 3.393398 3.393122 4.771432 5.838184 16 O 5.279943 3.734885 3.736250 5.660044 7.026073 17 O 4.553086 4.326865 4.327938 4.995756 5.642416 18 H 2.702329 1.080140 4.021899 5.614427 5.937254 19 H 4.664361 4.021896 1.080137 2.438101 4.765502 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562800 3.719038 0.000000 14 H 6.005995 4.928332 2.085928 0.000000 15 S 5.838735 4.772631 3.313006 3.313222 0.000000 16 O 7.025807 5.659225 3.258886 3.260418 1.406037 17 O 5.642295 4.995258 4.501379 4.502510 1.404460 18 H 4.765496 2.438092 1.799148 3.725481 3.982783 19 H 5.937257 5.614426 3.725494 1.799153 3.982172 16 17 18 19 16 O 0.000000 17 O 2.635254 0.000000 18 H 4.273102 4.805412 0.000000 19 H 4.274985 4.806867 5.101955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931230 0.5927747 0.5764290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4027055830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124956784836E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172482 -0.000004608 -0.000220038 2 6 0.000172754 0.000004671 -0.000220508 3 6 0.000082893 -0.000006927 -0.000087997 4 6 -0.000015611 0.000004317 0.000031594 5 6 -0.000015672 -0.000004300 0.000031727 6 6 0.000082610 0.000006903 -0.000087662 7 6 0.000259032 0.000006671 -0.000329950 8 6 0.000260176 -0.000006777 -0.000331171 9 1 0.000007283 -0.000000732 -0.000008303 10 1 -0.000010266 -0.000001009 0.000008980 11 1 -0.000010273 0.000001009 0.000008992 12 1 0.000007241 0.000000727 -0.000008259 13 1 0.000028736 0.000000206 -0.000033709 14 1 0.000028856 -0.000000214 -0.000033822 15 16 -0.000459448 0.000007083 0.000787086 16 8 0.000018934 -0.000003155 0.000106935 17 8 -0.000653616 -0.000003853 0.000444264 18 1 0.000021871 0.000000467 -0.000029001 19 1 0.000022016 -0.000000480 -0.000029159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787086 RMS 0.000188070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553271 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74774 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869076 -0.744298 -0.922313 2 6 0 0.869179 0.743906 -0.922717 3 6 0 1.929853 1.416414 -0.152686 4 6 0 2.868888 0.729213 0.525222 5 6 0 2.868938 -0.729098 0.525411 6 6 0 1.929888 -1.416535 -0.152236 7 6 0 -0.048040 -1.471157 -1.582697 8 6 0 -0.047608 1.470531 -1.583816 9 1 0 1.917557 2.506558 -0.161417 10 1 0 3.652484 1.229191 1.093015 11 1 0 3.652614 -1.228878 1.093266 12 1 0 1.917652 -2.506685 -0.160671 13 1 0 -0.846554 -1.043093 -2.172756 14 1 0 -0.845953 1.042237 -2.173933 15 16 0 -2.047883 0.001212 0.760848 16 8 0 -3.158999 -0.001169 -0.100773 17 8 0 -1.768502 -0.000404 2.137287 18 1 0 -0.056765 -2.551213 -1.590609 19 1 0 -0.056179 2.550580 -1.592327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346696 7 C 1.343701 2.486638 3.780880 4.218225 3.674715 8 C 2.486637 1.343701 2.441601 3.674717 4.218228 9 H 3.499478 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470657 2.134076 1.089215 2.184265 11 H 3.470658 3.962774 3.393799 2.184266 1.089214 12 H 2.187605 3.499479 3.923126 3.441850 2.129665 13 H 2.143891 2.774834 4.223540 4.921856 4.602562 14 H 2.774813 2.143880 3.454062 4.602550 4.921840 15 S 3.449270 3.448947 4.319690 4.975956 4.976335 16 O 4.177625 4.178151 5.282864 6.104158 6.103934 17 O 4.107474 4.107916 4.574842 4.963515 4.963365 18 H 2.137461 3.487300 4.664368 4.878256 4.044426 19 H 3.487296 2.137460 2.702447 4.044429 4.878259 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658951 2.637886 0.000000 10 H 3.393796 5.305204 4.573220 2.493038 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458069 12 H 1.090251 2.637881 4.658952 5.013243 4.305594 13 H 3.454069 1.081219 2.702494 4.928064 6.005820 14 H 4.223519 2.702476 1.081216 3.719065 5.562718 15 S 4.320462 3.414593 3.414301 4.780381 5.840586 16 O 5.282299 3.746335 3.747809 5.662490 7.023903 17 O 4.574432 4.354467 4.355655 5.015569 5.655925 18 H 2.702443 1.080120 4.021760 5.614409 5.937324 19 H 4.664368 4.021757 1.080116 2.438252 4.765638 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562727 3.719062 0.000000 14 H 6.005802 4.928041 2.085331 0.000000 15 S 5.841172 4.781653 3.337634 3.337860 0.000000 16 O 7.023608 5.661588 3.275076 3.276717 1.406050 17 O 5.655760 5.014956 4.529200 4.530432 1.404507 18 H 4.765632 2.438242 1.799191 3.725046 4.001097 19 H 5.937327 5.614407 3.725060 1.799196 4.000449 16 17 18 19 16 O 0.000000 17 O 2.634842 0.000000 18 H 4.283245 4.830515 0.000000 19 H 4.285283 4.832141 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852755 0.5909508 0.5735280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1287430529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125779201114E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165632 -0.000004512 -0.000210297 2 6 0.000165916 0.000004585 -0.000210800 3 6 0.000080221 -0.000006745 -0.000085237 4 6 -0.000013883 0.000004208 0.000027594 5 6 -0.000013954 -0.000004191 0.000027739 6 6 0.000079917 0.000006725 -0.000084886 7 6 0.000248190 0.000006462 -0.000313989 8 6 0.000249406 -0.000006566 -0.000315276 9 1 0.000007032 -0.000000713 -0.000008013 10 1 -0.000009754 -0.000000980 0.000008229 11 1 -0.000009759 0.000000982 0.000008241 12 1 0.000006989 0.000000709 -0.000007968 13 1 0.000027618 0.000000159 -0.000032006 14 1 0.000027746 -0.000000166 -0.000032125 15 16 -0.000442542 0.000007494 0.000759067 16 8 0.000025298 -0.000003335 0.000101218 17 8 -0.000636073 -0.000004101 0.000423758 18 1 0.000020924 0.000000448 -0.000027543 19 1 0.000021075 -0.000000462 -0.000027707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759067 RMS 0.000181059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904218 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99203 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874497 -0.744285 -0.929138 2 6 0 0.874613 0.743893 -0.929557 3 6 0 1.932388 1.416404 -0.155539 4 6 0 2.868643 0.729213 0.526214 5 6 0 2.868690 -0.729098 0.526407 6 6 0 1.932413 -1.416526 -0.155077 7 6 0 -0.040086 -1.471100 -1.593040 8 6 0 -0.039616 1.470473 -1.594206 9 1 0 1.920294 2.506546 -0.164561 10 1 0 3.650009 1.229185 1.097067 11 1 0 3.650136 -1.228872 1.097323 12 1 0 1.920372 -2.506673 -0.163795 13 1 0 -0.836729 -1.042806 -2.185447 14 1 0 -0.836083 1.041949 -2.186678 15 16 0 -2.053187 0.001310 0.769967 16 8 0 -3.158768 -0.001256 -0.098768 17 8 0 -1.783949 -0.000511 2.148475 18 1 0 -0.048745 -2.551134 -1.601270 19 1 0 -0.048101 2.550500 -1.603057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468935 1.346697 0.000000 5 C 2.468936 2.875044 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438212 1.346697 7 C 1.343685 2.486579 3.780839 4.218213 3.674725 8 C 2.486578 1.343686 2.441615 3.674727 4.218217 9 H 3.499453 2.187605 1.090247 2.129659 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187605 3.499455 3.923104 3.441844 2.129661 13 H 2.143764 2.774572 4.223299 4.921681 4.602467 14 H 2.774549 2.143752 3.454008 4.602454 4.921665 15 S 3.466151 3.465808 4.329418 4.981333 4.981736 16 O 4.184356 4.184928 5.285154 6.103596 6.103348 17 O 4.134276 4.134775 4.596443 4.981048 4.980863 18 H 2.137484 3.487261 4.664373 4.878321 4.044533 19 H 3.487257 2.137482 2.702557 4.044537 4.878324 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923102 4.658896 2.637912 0.000000 10 H 3.393786 5.305188 4.573238 2.493044 0.000000 11 H 2.134079 4.573234 5.305192 4.305583 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305584 13 H 3.454015 1.081213 2.702134 4.927785 6.005636 14 H 4.223277 2.702116 1.081210 3.719088 5.562649 15 S 4.330239 3.435749 3.435437 4.789374 5.843040 16 O 5.284533 3.757588 3.759180 5.664828 7.021642 17 O 4.595954 4.382080 4.383395 5.035562 5.669701 18 H 2.702553 1.080100 4.021623 5.614390 5.937391 19 H 4.664372 4.021620 1.080096 2.438397 4.765769 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562658 3.719085 0.000000 14 H 6.005618 4.927760 2.084756 0.000000 15 S 5.843663 4.790727 3.362205 3.362443 0.000000 16 O 7.021314 5.663834 3.291037 3.292797 1.406065 17 O 5.669486 5.034822 4.557026 4.558368 1.404555 18 H 4.765763 2.438387 1.799232 3.724627 4.019394 19 H 5.937394 5.614388 3.724642 1.799237 4.018704 16 17 18 19 16 O 0.000000 17 O 2.634432 0.000000 18 H 4.293209 4.855636 0.000000 19 H 4.295415 4.857449 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776117 0.5891057 0.5706410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8572519245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 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) = -0.126568970851E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158720 -0.000004399 -0.000200573 2 6 0.000159018 0.000004484 -0.000201105 3 6 0.000077527 -0.000006560 -0.000082449 4 6 -0.000012173 0.000004098 0.000023741 5 6 -0.000012247 -0.000004077 0.000023892 6 6 0.000077202 0.000006542 -0.000082078 7 6 0.000237216 0.000006244 -0.000298094 8 6 0.000238505 -0.000006346 -0.000299452 9 1 0.000006786 -0.000000694 -0.000007731 10 1 -0.000009241 -0.000000952 0.000007495 11 1 -0.000009246 0.000000954 0.000007509 12 1 0.000006741 0.000000690 -0.000007683 13 1 0.000026470 0.000000117 -0.000030313 14 1 0.000026605 -0.000000124 -0.000030439 15 16 -0.000425507 0.000007921 0.000730987 16 8 0.000031741 -0.000003521 0.000095545 17 8 -0.000618221 -0.000004362 0.000403130 18 1 0.000019972 0.000000431 -0.000026105 19 1 0.000020130 -0.000000445 -0.000026277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730987 RMS 0.000174028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301814 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23632 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879912 -0.744272 -0.935920 2 6 0 0.880041 0.743880 -0.936356 3 6 0 1.934941 1.416394 -0.158417 4 6 0 2.868443 0.729213 0.527114 5 6 0 2.868486 -0.729098 0.527312 6 6 0 1.934955 -1.416516 -0.157941 7 6 0 -0.032170 -1.471043 -1.603274 8 6 0 -0.031656 1.470416 -1.604491 9 1 0 1.923049 2.506534 -0.167723 10 1 0 3.647599 1.229179 1.100974 11 1 0 3.647723 -1.228865 1.101235 12 1 0 1.923109 -2.506661 -0.166935 13 1 0 -0.826948 -1.042530 -2.198013 14 1 0 -0.826252 1.041671 -2.199302 15 16 0 -2.058489 0.001417 0.779107 16 8 0 -3.158380 -0.001351 -0.096849 17 8 0 -1.799591 -0.000629 2.159646 18 1 0 -0.040768 -2.551057 -1.611798 19 1 0 -0.040061 2.550421 -1.613661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486522 3.780798 4.218202 3.674735 8 C 2.486520 1.343671 2.441630 3.674738 4.218207 9 H 3.499429 2.187604 1.090244 2.129656 3.441837 10 H 3.962770 3.470678 2.134084 1.089204 2.184252 11 H 3.470679 3.962772 3.393779 2.184253 1.089204 12 H 2.187604 3.499430 3.923082 3.441837 2.129659 13 H 2.143643 2.774320 4.223067 4.921514 4.602376 14 H 2.774296 2.143630 3.453957 4.602363 4.921497 15 S 3.483040 3.482675 4.339193 4.986767 4.987197 16 O 4.190915 4.191537 5.287316 6.102921 6.102647 17 O 4.161162 4.161724 4.618236 4.998837 4.998612 18 H 2.137506 3.487222 4.664377 4.878384 4.044636 19 H 3.487218 2.137504 2.702663 4.044640 4.878387 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941458 0.000000 9 H 3.923080 4.658841 2.637938 0.000000 10 H 3.393776 5.305172 4.573255 2.493051 0.000000 11 H 2.134083 4.573251 5.305177 4.305573 2.458044 12 H 1.090247 2.637932 4.658842 5.013195 4.305573 13 H 3.453964 1.081208 2.701787 4.927516 6.005460 14 H 4.223044 2.701767 1.081205 3.719112 5.562583 15 S 4.340068 3.456855 3.456522 4.798410 5.845549 16 O 5.286632 3.768620 3.770342 5.667047 7.019283 17 O 4.617660 4.409700 4.411155 5.055745 5.683757 18 H 2.702659 1.080082 4.021489 5.614370 5.937455 19 H 4.664376 4.021485 1.080077 2.438538 4.765896 11 12 13 14 15 11 H 0.000000 12 H 2.493053 0.000000 13 H 5.562592 3.719108 0.000000 14 H 6.005441 4.927490 2.084201 0.000000 15 S 5.846214 4.799851 3.386704 3.386954 0.000000 16 O 7.018919 5.665952 3.306738 3.308629 1.406082 17 O 5.683487 5.054866 4.584842 4.586306 1.404606 18 H 4.765890 2.438527 1.799272 3.724223 4.037666 19 H 5.937459 5.614368 3.724239 1.799277 4.036931 16 17 18 19 16 O 0.000000 17 O 2.634022 0.000000 18 H 4.302972 4.880771 0.000000 19 H 4.305365 4.882791 5.101478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701328 0.5872398 0.5677687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5883123028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 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) = -0.127326009731E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-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 0.000151727 -0.000004281 -0.000190835 2 6 0.000152041 0.000004381 -0.000191401 3 6 0.000074818 -0.000006369 -0.000079633 4 6 -0.000010454 0.000003985 0.000020008 5 6 -0.000010534 -0.000003959 0.000020170 6 6 0.000074473 0.000006353 -0.000079243 7 6 0.000226113 0.000006016 -0.000282254 8 6 0.000227477 -0.000006120 -0.000283682 9 1 0.000006541 -0.000000674 -0.000007449 10 1 -0.000008723 -0.000000924 0.000006781 11 1 -0.000008729 0.000000926 0.000006794 12 1 0.000006492 0.000000670 -0.000007398 13 1 0.000025291 0.000000079 -0.000028627 14 1 0.000025435 -0.000000085 -0.000028758 15 16 -0.000408376 0.000008366 0.000702799 16 8 0.000038263 -0.000003713 0.000089920 17 8 -0.000600048 -0.000004636 0.000382354 18 1 0.000019012 0.000000414 -0.000024681 19 1 0.000019181 -0.000000429 -0.000024864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702799 RMS 0.000166973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754007 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48061 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885316 -0.744259 -0.942656 2 6 0 0.885461 0.743866 -0.943110 3 6 0 1.937515 1.416385 -0.161320 4 6 0 2.868290 0.729213 0.527919 5 6 0 2.868329 -0.729098 0.528122 6 6 0 1.937517 -1.416506 -0.160830 7 6 0 -0.024296 -1.470986 -1.613391 8 6 0 -0.023736 1.470359 -1.614664 9 1 0 1.925823 2.506522 -0.170906 10 1 0 3.645263 1.229172 1.104729 11 1 0 3.645382 -1.228859 1.104994 12 1 0 1.925863 -2.506649 -0.170095 13 1 0 -0.817221 -1.042263 -2.210439 14 1 0 -0.816470 1.041402 -2.211793 15 16 0 -2.063787 0.001536 0.788269 16 8 0 -3.157818 -0.001456 -0.095025 17 8 0 -1.815439 -0.000761 2.170797 18 1 0 -0.032842 -2.550981 -1.622190 19 1 0 -0.032065 2.550345 -1.624137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875048 2.468958 1.346699 0.000000 5 C 2.468959 2.875051 2.438205 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438202 1.346698 7 C 1.343656 2.486465 3.780757 4.218192 3.674745 8 C 2.486463 1.343657 2.441644 3.674748 4.218197 9 H 3.499404 2.187603 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393770 2.184247 1.089199 12 H 2.187604 3.499406 3.923061 3.441831 2.129656 13 H 2.143528 2.774078 4.222844 4.921354 4.602290 14 H 2.774053 2.143514 3.453909 4.602276 4.921336 15 S 3.499931 3.499541 4.349016 4.992262 4.992722 16 O 4.197280 4.197958 5.289337 6.102124 6.101821 17 O 4.188133 4.188765 4.640231 5.016895 5.016627 18 H 2.137528 3.487183 4.664380 4.878444 4.044736 19 H 3.487178 2.137525 2.702766 4.044740 4.878447 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941346 0.000000 9 H 3.923058 4.658787 2.637963 0.000000 10 H 3.393766 5.305157 4.573272 2.493058 0.000000 11 H 2.134086 4.573268 5.305162 4.305563 2.458031 12 H 1.090244 2.637957 4.658788 5.013171 4.305563 13 H 3.453916 1.081203 2.701451 4.927257 6.005291 14 H 4.222820 2.701430 1.081201 3.719135 5.562521 15 S 4.349950 3.477903 3.477548 4.807490 5.848118 16 O 5.288585 3.779406 3.781271 5.669137 7.016820 17 O 4.639558 4.437323 4.438932 5.076129 5.698114 18 H 2.702762 1.080064 4.021357 5.614350 5.937516 19 H 4.664378 4.021353 1.080059 2.438673 4.766019 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562530 3.719132 0.000000 14 H 6.005272 4.927230 2.083666 0.000000 15 S 5.848829 4.809029 3.411112 3.411377 0.000000 16 O 7.016416 5.667930 3.322145 3.324180 1.406101 17 O 5.697783 5.075095 4.612634 4.614233 1.404659 18 H 4.766012 2.438662 1.799310 3.723832 4.055908 19 H 5.937521 5.614348 3.723849 1.799316 4.055123 16 17 18 19 16 O 0.000000 17 O 2.633615 0.000000 18 H 4.312514 4.905917 0.000000 19 H 4.315113 4.908165 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628410 0.5853533 0.5649119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3220108931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 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) = -0.128050222231E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144657 -0.000004152 -0.000181086 2 6 0.000144987 0.000004267 -0.000181684 3 6 0.000072093 -0.000006168 -0.000076784 4 6 -0.000008711 0.000003868 0.000016390 5 6 -0.000008796 -0.000003838 0.000016561 6 6 0.000071725 0.000006155 -0.000076371 7 6 0.000214884 0.000005776 -0.000266462 8 6 0.000216329 -0.000005880 -0.000267968 9 1 0.000006294 -0.000000654 -0.000007165 10 1 -0.000008197 -0.000000893 0.000006084 11 1 -0.000008203 0.000000896 0.000006098 12 1 0.000006243 0.000000650 -0.000007113 13 1 0.000024084 0.000000044 -0.000026951 14 1 0.000024238 -0.000000050 -0.000027090 15 16 -0.000391202 0.000008830 0.000674501 16 8 0.000044855 -0.000003913 0.000084356 17 8 -0.000581553 -0.000004923 0.000361417 18 1 0.000018047 0.000000397 -0.000023270 19 1 0.000018225 -0.000000412 -0.000023462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674501 RMS 0.000159898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271738 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72490 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890706 -0.744245 -0.949343 2 6 0 0.890868 0.743853 -0.949817 3 6 0 1.940111 1.416375 -0.164251 4 6 0 2.868191 0.729213 0.528623 5 6 0 2.868226 -0.729098 0.528832 6 6 0 1.940099 -1.416497 -0.163744 7 6 0 -0.016473 -1.470931 -1.623383 8 6 0 -0.015860 1.470304 -1.624719 9 1 0 1.928619 2.506510 -0.174112 10 1 0 3.643007 1.229166 1.108322 11 1 0 3.643122 -1.228853 1.108592 12 1 0 1.928636 -2.506637 -0.173274 13 1 0 -0.807562 -1.042005 -2.222711 14 1 0 -0.806750 1.041143 -2.224137 15 16 0 -2.069080 0.001667 0.797453 16 8 0 -3.157067 -0.001573 -0.093305 17 8 0 -1.831505 -0.000907 2.181929 18 1 0 -0.024973 -2.550907 -1.632438 19 1 0 -0.024118 2.550270 -1.634478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875050 2.468969 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438196 1.346699 7 C 1.343643 2.486408 3.780717 4.218181 3.674756 8 C 2.486407 1.343644 2.441659 3.674759 4.218187 9 H 3.499379 2.187602 1.090239 2.129652 3.441823 10 H 3.962764 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962767 3.393760 2.184240 1.089193 12 H 2.187603 3.499381 3.923039 3.441824 2.129654 13 H 2.143418 2.773844 4.222629 4.921201 4.602207 14 H 2.773818 2.143404 3.453863 4.602193 4.921182 15 S 3.516819 3.516402 4.358886 4.997824 4.998316 16 O 4.203431 4.204170 5.291204 6.101195 6.100861 17 O 4.215192 4.215900 4.662439 5.035240 5.034924 18 H 2.137549 3.487145 4.664382 4.878501 4.044833 19 H 3.487140 2.137546 2.702865 4.044837 4.878506 6 7 8 9 10 6 C 0.000000 7 C 2.441655 0.000000 8 C 3.780719 2.941235 0.000000 9 H 3.923037 4.658734 2.637988 0.000000 10 H 3.393757 5.305142 4.573289 2.493064 0.000000 11 H 2.134090 4.573284 5.305147 4.305553 2.458019 12 H 1.090242 2.637982 4.658735 5.013147 4.305553 13 H 3.453871 1.081200 2.701126 4.927007 6.005128 14 H 4.222604 2.701103 1.081197 3.719159 5.562461 15 S 4.359886 3.498884 3.498503 4.816614 5.850755 16 O 5.290375 3.789919 3.791942 5.671085 7.014246 17 O 4.661660 4.464942 4.466720 5.096724 5.712793 18 H 2.702861 1.080047 4.021228 5.614329 5.937575 19 H 4.664380 4.021223 1.080042 2.438804 4.766138 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562471 3.719155 0.000000 14 H 6.005108 4.926978 2.083149 0.000000 15 S 5.851516 4.818260 3.435414 3.435695 0.000000 16 O 7.013797 5.669755 3.337221 3.339415 1.406121 17 O 5.712394 5.095520 4.640387 4.642134 1.404713 18 H 4.766131 2.438792 1.799347 3.723453 4.074110 19 H 5.937580 5.614327 3.723472 1.799353 4.073271 16 17 18 19 16 O 0.000000 17 O 2.633212 0.000000 18 H 4.321810 4.931069 0.000000 19 H 4.324637 4.933570 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557386 0.5834465 0.5620712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0584393671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 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) = -0.128741547643E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137521 -0.000004014 -0.000171327 2 6 0.000137867 0.000004145 -0.000171960 3 6 0.000069354 -0.000005954 -0.000073903 4 6 -0.000006930 0.000003744 0.000012881 5 6 -0.000007022 -0.000003709 0.000013066 6 6 0.000068963 0.000005943 -0.000073467 7 6 0.000203549 0.000005524 -0.000250737 8 6 0.000205083 -0.000005628 -0.000252327 9 1 0.000006049 -0.000000632 -0.000006881 10 1 -0.000007661 -0.000000861 0.000005404 11 1 -0.000007667 0.000000865 0.000005419 12 1 0.000005993 0.000000629 -0.000006825 13 1 0.000022853 0.000000012 -0.000025286 14 1 0.000023015 -0.000000017 -0.000025432 15 16 -0.000374047 0.000009312 0.000646109 16 8 0.000051497 -0.000004118 0.000078887 17 8 -0.000562757 -0.000005223 0.000340323 18 1 0.000017075 0.000000380 -0.000021871 19 1 0.000017264 -0.000000395 -0.000022074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646109 RMS 0.000152813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865927 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96918 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896078 -0.744231 -0.955974 2 6 0 0.896259 0.743840 -0.956471 3 6 0 1.942731 1.416366 -0.167211 4 6 0 2.868153 0.729213 0.529221 5 6 0 2.868182 -0.729098 0.529435 6 6 0 1.942703 -1.416487 -0.166686 7 6 0 -0.008709 -1.470876 -1.633241 8 6 0 -0.008038 1.470249 -1.634646 9 1 0 1.931437 2.506498 -0.177342 10 1 0 3.640844 1.229160 1.111744 11 1 0 3.640954 -1.228846 1.112020 12 1 0 1.931429 -2.506625 -0.176476 13 1 0 -0.797983 -1.041756 -2.234812 14 1 0 -0.797103 1.040893 -2.236319 15 16 0 -2.074367 0.001812 0.806662 16 8 0 -3.156111 -0.001701 -0.091701 17 8 0 -1.847803 -0.001071 2.193037 18 1 0 -0.017169 -2.550834 -1.642535 19 1 0 -0.016228 2.550197 -1.644678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875052 2.468979 1.346701 0.000000 5 C 2.468980 2.875055 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438191 1.346700 7 C 1.343630 2.486353 3.780678 4.218171 3.674766 8 C 2.486352 1.343632 2.441673 3.674769 4.218177 9 H 3.499353 2.187601 1.090237 2.129650 3.441817 10 H 3.962760 3.470705 2.134095 1.089188 2.184231 11 H 3.470705 3.962764 3.393751 2.184233 1.089188 12 H 2.187602 3.499356 3.923018 3.441817 2.129652 13 H 2.143313 2.773620 4.222423 4.921053 4.602129 14 H 2.773592 2.143298 3.453820 4.602114 4.921034 15 S 3.533696 3.533251 4.368806 5.003458 5.003986 16 O 4.209341 4.210150 5.292902 6.100126 6.099756 17 O 4.242339 4.243132 4.684874 5.053893 5.053524 18 H 2.137569 3.487107 4.664383 4.878557 4.044927 19 H 3.487101 2.137566 2.702961 4.044931 4.878562 6 7 8 9 10 6 C 0.000000 7 C 2.441669 0.000000 8 C 3.780680 2.941126 0.000000 9 H 3.923015 4.658681 2.638012 0.000000 10 H 3.393747 5.305127 4.573305 2.493071 0.000000 11 H 2.134094 4.573300 5.305133 4.305543 2.458007 12 H 1.090240 2.638006 4.658683 5.013123 4.305543 13 H 3.453828 1.081197 2.700812 4.926766 6.004972 14 H 4.222396 2.700787 1.081194 3.719182 5.562404 15 S 4.369877 3.519784 3.519376 4.825783 5.853469 16 O 5.291989 3.800126 3.802326 5.672878 7.011555 17 O 4.683976 4.492549 4.494516 5.117544 5.727819 18 H 2.702956 1.080031 4.021102 5.614309 5.937632 19 H 4.664381 4.021097 1.080025 2.438931 4.766254 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562414 3.719178 0.000000 14 H 6.004951 4.926736 2.082650 0.000000 15 S 5.854285 4.827548 3.459589 3.459888 0.000000 16 O 7.011057 5.671410 3.351926 3.354296 1.406144 17 O 5.727345 5.116150 4.668083 4.669995 1.404769 18 H 4.766245 2.438918 1.799383 3.723087 4.092265 19 H 5.937637 5.614306 3.723107 1.799390 4.091365 16 17 18 19 16 O 0.000000 17 O 2.632812 0.000000 18 H 4.330833 4.956221 0.000000 19 H 4.333912 4.959001 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488289 0.5815194 0.5592475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7976995767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 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) = -0.129399980578E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130333 -0.000003865 -0.000161575 2 6 0.000130698 0.000004014 -0.000162249 3 6 0.000066609 -0.000005727 -0.000070989 4 6 -0.000005104 0.000003613 0.000009481 5 6 -0.000005200 -0.000003573 0.000009677 6 6 0.000066191 0.000005720 -0.000070526 7 6 0.000192137 0.000005258 -0.000235105 8 6 0.000193762 -0.000005364 -0.000236780 9 1 0.000005802 -0.000000609 -0.000006594 10 1 -0.000007112 -0.000000827 0.000004743 11 1 -0.000007118 0.000000831 0.000004759 12 1 0.000005743 0.000000605 -0.000006535 13 1 0.000021599 -0.000000017 -0.000023637 14 1 0.000021773 0.000000012 -0.000023791 15 16 -0.000356977 0.000009813 0.000617662 16 8 0.000058162 -0.000004331 0.000073560 17 8 -0.000543700 -0.000005539 0.000319086 18 1 0.000016101 0.000000362 -0.000020486 19 1 0.000016301 -0.000000377 -0.000020700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617662 RMS 0.000145734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009553145 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21347 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901429 -0.744217 -0.962545 2 6 0 0.901631 0.743827 -0.963067 3 6 0 1.945377 1.416357 -0.170201 4 6 0 2.868183 0.729213 0.529704 5 6 0 2.868206 -0.729097 0.529926 6 6 0 1.945331 -1.416477 -0.169656 7 6 0 -0.001012 -1.470823 -1.642954 8 6 0 -0.000277 1.470197 -1.644437 9 1 0 1.934281 2.506486 -0.180598 10 1 0 3.638786 1.229154 1.114982 11 1 0 3.638890 -1.228840 1.115265 12 1 0 1.934245 -2.506613 -0.179699 13 1 0 -0.788500 -1.041515 -2.246726 14 1 0 -0.787544 1.040651 -2.248321 15 16 0 -2.079646 0.001974 0.815896 16 8 0 -3.154931 -0.001844 -0.090225 17 8 0 -1.864346 -0.001253 2.204121 18 1 0 -0.009439 -2.550764 -1.652470 19 1 0 -0.008401 2.550126 -1.654729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875053 2.468989 1.346702 0.000000 5 C 2.468990 2.875057 2.438189 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438185 1.346701 7 C 1.343619 2.486299 3.780640 4.218161 3.674776 8 C 2.486298 1.343620 2.441687 3.674780 4.218168 9 H 3.499328 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393741 2.184226 1.089182 12 H 2.187600 3.499330 3.922997 3.441811 2.129651 13 H 2.143214 2.773403 4.222223 4.920912 4.602054 14 H 2.773374 2.143197 3.453779 4.602038 4.920892 15 S 3.550557 3.550079 4.378776 5.009171 5.009739 16 O 4.214987 4.215871 5.294415 6.098906 6.098497 17 O 4.269575 4.270462 4.707548 5.072877 5.072448 18 H 2.137589 3.487069 4.664383 4.878611 4.045017 19 H 3.487063 2.137586 2.703054 4.045022 4.878616 6 7 8 9 10 6 C 0.000000 7 C 2.441683 0.000000 8 C 3.780642 2.941020 0.000000 9 H 3.922994 4.658629 2.638036 0.000000 10 H 3.393736 5.305112 4.573322 2.493078 0.000000 11 H 2.134097 4.573316 5.305119 4.305533 2.457994 12 H 1.090238 2.638029 4.658631 5.013098 4.305533 13 H 3.453788 1.081195 2.700508 4.926533 6.004821 14 H 4.222196 2.700482 1.081191 3.719204 5.562350 15 S 4.379927 3.540592 3.540154 4.834997 5.856269 16 O 5.293408 3.809996 3.812391 5.674501 7.008742 17 O 4.706518 4.520136 4.522313 5.138600 5.743220 18 H 2.703049 1.080015 4.020979 5.614288 5.937686 19 H 4.664381 4.020973 1.080009 2.439053 4.766365 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562361 3.719200 0.000000 14 H 6.004800 4.926501 2.082167 0.000000 15 S 5.857148 4.836893 3.483616 3.483935 0.000000 16 O 7.008190 5.672881 3.366216 3.368783 1.406167 17 O 5.742663 5.136994 4.695703 4.697798 1.404825 18 H 4.766355 2.439039 1.799418 3.722734 4.110360 19 H 5.937692 5.614285 3.722755 1.799425 4.109394 16 17 18 19 16 O 0.000000 17 O 2.632419 0.000000 18 H 4.339553 4.981363 0.000000 19 H 4.342911 4.984455 5.100890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421159 0.5795722 0.5564415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5399040255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130025597900E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-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 0.000123122 -0.000003703 -0.000151856 2 6 0.000123507 0.000003873 -0.000152573 3 6 0.000063863 -0.000005484 -0.000068056 4 6 -0.000003227 0.000003467 0.000006199 5 6 -0.000003330 -0.000003420 0.000006410 6 6 0.000063418 0.000005480 -0.000067565 7 6 0.000180678 0.000004979 -0.000219599 8 6 0.000182404 -0.000005088 -0.000221369 9 1 0.000005557 -0.000000584 -0.000006307 10 1 -0.000006551 -0.000000790 0.000004102 11 1 -0.000006558 0.000000795 0.000004120 12 1 0.000005494 0.000000580 -0.000006244 13 1 0.000020329 -0.000000043 -0.000022007 14 1 0.000020514 0.000000039 -0.000022168 15 16 -0.000340073 0.000010339 0.000589216 16 8 0.000064819 -0.000004552 0.000068426 17 8 -0.000524426 -0.000005872 0.000297728 18 1 0.000015124 0.000000343 -0.000019116 19 1 0.000015337 -0.000000359 -0.000019342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589216 RMS 0.000138682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010350740 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45776 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906752 -0.744203 -0.969049 2 6 0 0.906978 0.743814 -0.969599 3 6 0 1.948052 1.416348 -0.173223 4 6 0 2.868290 0.729213 0.530066 5 6 0 2.868307 -0.729096 0.530296 6 6 0 1.947986 -1.416467 -0.172654 7 6 0 0.006606 -1.470771 -1.652510 8 6 0 0.007414 1.470146 -1.654079 9 1 0 1.937153 2.506474 -0.183881 10 1 0 3.636846 1.229148 1.118023 11 1 0 3.636944 -1.228833 1.118315 12 1 0 1.937085 -2.506600 -0.182945 13 1 0 -0.779128 -1.041283 -2.258431 14 1 0 -0.778088 1.040418 -2.260126 15 16 0 -2.084917 0.002154 0.825154 16 8 0 -3.153507 -0.002002 -0.088887 17 8 0 -1.881150 -0.001458 2.215175 18 1 0 -0.001792 -2.550695 -1.662233 19 1 0 -0.000646 2.550058 -1.664620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875053 2.468999 1.346703 0.000000 5 C 2.469000 2.875058 2.438184 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438179 1.346702 7 C 1.343608 2.486246 3.780602 4.218151 3.674786 8 C 2.486245 1.343609 2.441701 3.674790 4.218159 9 H 3.499302 2.187598 1.090233 2.129646 3.441803 10 H 3.962752 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962756 3.393731 2.184218 1.089177 12 H 2.187599 3.499305 3.922976 3.441804 2.129650 13 H 2.143118 2.773195 4.222032 4.920776 4.601982 14 H 2.773164 2.143101 3.453740 4.601966 4.920755 15 S 3.567394 3.566880 4.388797 5.014973 5.015585 16 O 4.220338 4.221307 5.295728 6.097526 6.097073 17 O 4.296900 4.297892 4.730477 5.092215 5.091721 18 H 2.137608 3.487032 4.664383 4.878662 4.045105 19 H 3.487025 2.137605 2.703144 4.045110 4.878668 6 7 8 9 10 6 C 0.000000 7 C 2.441696 0.000000 8 C 3.780605 2.940917 0.000000 9 H 3.922972 4.658579 2.638058 0.000000 10 H 3.393726 5.305097 4.573337 2.493085 0.000000 11 H 2.134100 4.573330 5.305105 4.305522 2.457981 12 H 1.090236 2.638050 4.658580 5.013074 4.305523 13 H 3.453749 1.081194 2.700215 4.926309 6.004676 14 H 4.222002 2.700188 1.081190 3.719226 5.562298 15 S 4.390036 3.561291 3.560821 4.844257 5.859169 16 O 5.294617 3.819491 3.822102 5.675940 7.005802 17 O 4.729299 4.547691 4.550101 5.159907 5.759030 18 H 2.703138 1.080001 4.020859 5.614266 5.937738 19 H 4.664381 4.020854 1.079994 2.439170 4.766472 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 H 5.562309 3.719222 0.000000 14 H 6.004654 4.926275 2.081702 0.000000 15 S 5.860117 4.846298 3.507470 3.507812 0.000000 16 O 7.005189 5.674151 3.380045 3.382829 1.406191 17 O 5.758378 5.158065 4.723224 4.725523 1.404882 18 H 4.766462 2.439155 1.799453 3.722392 4.128382 19 H 5.937744 5.614263 3.722415 1.799460 4.127345 16 17 18 19 16 O 0.000000 17 O 2.632033 0.000000 18 H 4.347937 5.006485 0.000000 19 H 4.351606 5.009924 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356046 0.5776048 0.5536540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2851788751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130618574912E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-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 0.000115913 -0.000003531 -0.000142187 2 6 0.000116320 0.000003720 -0.000142953 3 6 0.000061129 -0.000005223 -0.000065115 4 6 -0.000001296 0.000003312 0.000003037 5 6 -0.000001405 -0.000003258 0.000003263 6 6 0.000060649 0.000005223 -0.000064591 7 6 0.000169212 0.000004689 -0.000204266 8 6 0.000171045 -0.000004798 -0.000206134 9 1 0.000005313 -0.000000557 -0.000006018 10 1 -0.000005979 -0.000000751 0.000003488 11 1 -0.000005986 0.000000756 0.000003506 12 1 0.000005245 0.000000554 -0.000005951 13 1 0.000019045 -0.000000065 -0.000020399 14 1 0.000019241 0.000000061 -0.000020569 15 16 -0.000323422 0.000010889 0.000560848 16 8 0.000071436 -0.000004781 0.000063544 17 8 -0.000504988 -0.000006224 0.000276270 18 1 0.000014151 0.000000323 -0.000017767 19 1 0.000014378 -0.000000339 -0.000018006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560848 RMS 0.000131681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011283151 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70204 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912044 -0.744188 -0.975478 2 6 0 0.912296 0.743801 -0.976059 3 6 0 1.950758 1.416339 -0.176278 4 6 0 2.868485 0.729213 0.530297 5 6 0 2.868494 -0.729095 0.530536 6 6 0 1.950671 -1.416457 -0.175682 7 6 0 0.014135 -1.470720 -1.661894 8 6 0 0.015024 1.470097 -1.663560 9 1 0 1.940055 2.506462 -0.187193 10 1 0 3.635043 1.229142 1.120852 11 1 0 3.635132 -1.228827 1.121152 12 1 0 1.939951 -2.506588 -0.186215 13 1 0 -0.769887 -1.041058 -2.269907 14 1 0 -0.768752 1.040194 -2.271712 15 16 0 -2.090179 0.002354 0.834437 16 8 0 -3.151819 -0.002178 -0.087704 17 8 0 -1.898234 -0.001687 2.226196 18 1 0 0.005759 -2.550628 -1.671808 19 1 0 0.007027 2.549992 -1.674339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473215 0.000000 4 C 2.875054 2.469008 1.346704 0.000000 5 C 2.469009 2.875059 2.438178 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438173 1.346704 7 C 1.343598 2.486195 3.780566 4.218142 3.674795 8 C 2.486194 1.343599 2.441714 3.674800 4.218150 9 H 3.499276 2.187596 1.090230 2.129645 3.441797 10 H 3.962746 3.470727 2.134104 1.089172 2.184208 11 H 3.470727 3.962751 3.393721 2.184211 1.089171 12 H 2.187597 3.499279 3.922955 3.441798 2.129649 13 H 2.143027 2.772995 4.221847 4.920645 4.601914 14 H 2.772962 2.143008 3.453703 4.601897 4.920623 15 S 3.584196 3.583643 4.398872 5.020874 5.021535 16 O 4.225364 4.226428 5.296823 6.095976 6.095474 17 O 4.324313 4.325422 4.753675 5.111937 5.111368 18 H 2.137628 3.486996 4.664383 4.878711 4.045189 19 H 3.486989 2.137623 2.703230 4.045195 4.878718 6 7 8 9 10 6 C 0.000000 7 C 2.441708 0.000000 8 C 3.780569 2.940817 0.000000 9 H 3.922951 4.658529 2.638079 0.000000 10 H 3.393716 5.305083 4.573352 2.493093 0.000000 11 H 2.134103 4.573344 5.305091 4.305512 2.457969 12 H 1.090234 2.638071 4.658531 5.013050 4.305512 13 H 3.453713 1.081193 2.699934 4.926093 6.004536 14 H 4.221816 2.699904 1.081189 3.719247 5.562248 15 S 4.400209 3.581865 3.581360 4.853563 5.862185 16 O 5.295595 3.828571 3.831424 5.677179 7.002732 17 O 4.752332 4.575200 4.577872 5.181479 5.775281 18 H 2.703224 1.079986 4.020744 5.614245 5.937787 19 H 4.664380 4.020738 1.079979 2.439283 4.766576 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 5.562259 3.719243 0.000000 14 H 6.004513 4.926056 2.081254 0.000000 15 S 5.863208 4.855767 3.531123 3.531493 0.000000 16 O 7.002050 5.675200 3.393359 3.396387 1.406216 17 O 5.774525 5.179374 4.750621 4.753149 1.404939 18 H 4.766565 2.439267 1.799486 3.722064 4.146317 19 H 5.937794 5.614242 3.722088 1.799493 4.145201 16 17 18 19 16 O 0.000000 17 O 2.631655 0.000000 18 H 4.355949 5.031573 0.000000 19 H 4.359965 5.035401 5.100621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293009 0.5756171 0.5508859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0336647420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131179198859E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108746 -0.000003341 -0.000132613 2 6 0.000109174 0.000003552 -0.000133429 3 6 0.000058412 -0.000004943 -0.000062171 4 6 0.000000687 0.000003135 0.000000009 5 6 0.000000569 -0.000003072 0.000000250 6 6 0.000057896 0.000004948 -0.000061611 7 6 0.000157776 0.000004380 -0.000189142 8 6 0.000159727 -0.000004490 -0.000191119 9 1 0.000005071 -0.000000530 -0.000005730 10 1 -0.000005394 -0.000000708 0.000002896 11 1 -0.000005403 0.000000714 0.000002916 12 1 0.000004999 0.000000527 -0.000005660 13 1 0.000017754 -0.000000080 -0.000018826 14 1 0.000017962 0.000000077 -0.000019005 15 16 -0.000307113 0.000011465 0.000532642 16 8 0.000077983 -0.000005019 0.000058983 17 8 -0.000485449 -0.000006597 0.000254732 18 1 0.000013180 0.000000302 -0.000016434 19 1 0.000013423 -0.000000319 -0.000016688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532642 RMS 0.000124758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012379437 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94633 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917297 -0.744174 -0.981824 2 6 0 0.917579 0.743789 -0.982441 3 6 0 1.953501 1.416331 -0.179367 4 6 0 2.868780 0.729213 0.530386 5 6 0 2.868780 -0.729094 0.530636 6 6 0 1.953388 -1.416447 -0.178742 7 6 0 0.021561 -1.470671 -1.671089 8 6 0 0.022541 1.470050 -1.672864 9 1 0 1.942992 2.506451 -0.190534 10 1 0 3.633394 1.229136 1.123451 11 1 0 3.633474 -1.228820 1.123761 12 1 0 1.942846 -2.506575 -0.189509 13 1 0 -0.760796 -1.040842 -2.281126 14 1 0 -0.759554 1.039979 -2.283056 15 16 0 -2.095432 0.002579 0.843744 16 8 0 -3.149845 -0.002374 -0.086687 17 8 0 -1.915614 -0.001946 2.237178 18 1 0 0.013202 -2.550564 -1.681180 19 1 0 0.014606 2.549929 -1.683874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875054 2.469017 1.346706 0.000000 5 C 2.469018 2.875060 2.438173 1.458307 0.000000 6 C 1.473220 2.526945 2.832778 2.438167 1.346705 7 C 1.343588 2.486145 3.780530 4.218132 3.674805 8 C 2.486144 1.343590 2.441726 3.674810 4.218142 9 H 3.499250 2.187594 1.090228 2.129644 3.441790 10 H 3.962741 3.470733 2.134107 1.089166 2.184199 11 H 3.470733 3.962746 3.393711 2.184203 1.089165 12 H 2.187595 3.499254 3.922933 3.441791 2.129648 13 H 2.142940 2.772802 4.221670 4.920520 4.601849 14 H 2.772767 2.142920 3.453668 4.601831 4.920497 15 S 3.600955 3.600359 4.409003 5.026887 5.027602 16 O 4.230033 4.231202 5.297683 6.094247 6.093690 17 O 4.351811 4.353051 4.777159 5.132071 5.131419 18 H 2.137646 3.486961 4.664382 4.878759 4.045270 19 H 3.486953 2.137642 2.703313 4.045277 4.878766 6 7 8 9 10 6 C 0.000000 7 C 2.441720 0.000000 8 C 3.780534 2.940722 0.000000 9 H 3.922929 4.658481 2.638098 0.000000 10 H 3.393705 5.305068 4.573366 2.493100 0.000000 11 H 2.134106 4.573358 5.305078 4.305502 2.457956 12 H 1.090232 2.638089 4.658483 5.013026 4.305502 13 H 3.453678 1.081193 2.699663 4.925884 6.004402 14 H 4.221637 2.699631 1.081189 3.719267 5.562199 15 S 4.410448 3.602292 3.601750 4.862918 5.865332 16 O 5.296325 3.837191 3.840315 5.678202 6.999527 17 O 4.775631 4.602646 4.605610 5.203333 5.792015 18 H 2.703306 1.079972 4.020634 5.614225 5.937834 19 H 4.664379 4.020627 1.079964 2.439391 4.766675 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562212 3.719263 0.000000 14 H 6.004378 4.925845 2.080822 0.000000 15 S 5.866440 4.865301 3.554546 3.554947 0.000000 16 O 6.998769 5.676010 3.406103 3.409403 1.406241 17 O 5.791140 5.200931 4.777864 4.780649 1.404996 18 H 4.766663 2.439374 1.799518 3.721747 4.164146 19 H 5.937842 5.614221 3.721774 1.799526 4.162944 16 17 18 19 16 O 0.000000 17 O 2.631288 0.000000 18 H 4.363547 5.056611 0.000000 19 H 4.367952 5.060876 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232118 0.5736091 0.5481381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7855228393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131707875998E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101625 -0.000003132 -0.000123161 2 6 0.000102078 0.000003371 -0.000124033 3 6 0.000055748 -0.000004643 -0.000059228 4 6 0.000002706 0.000002962 -0.000002885 5 6 0.000002579 -0.000002890 -0.000002623 6 6 0.000055195 0.000004652 -0.000058632 7 6 0.000146422 0.000004068 -0.000174285 8 6 0.000148500 -0.000004181 -0.000176379 9 1 0.000004834 -0.000000498 -0.000005443 10 1 -0.000004799 -0.000000663 0.000002331 11 1 -0.000004809 0.000000670 0.000002354 12 1 0.000004756 0.000000494 -0.000005367 13 1 0.000016458 -0.000000097 -0.000017280 14 1 0.000016682 0.000000095 -0.000017469 15 16 -0.000291223 0.000012070 0.000504640 16 8 0.000084412 -0.000005268 0.000054808 17 8 -0.000465869 -0.000006991 0.000233186 18 1 0.000012223 0.000000280 -0.000015133 19 1 0.000012480 -0.000000298 -0.000015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504640 RMS 0.000117939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013664220 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19061 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922506 -0.744159 -0.988077 2 6 0 0.922823 0.743777 -0.988735 3 6 0 1.956283 1.416323 -0.182491 4 6 0 2.869188 0.729213 0.530323 5 6 0 2.869178 -0.729092 0.530584 6 6 0 1.956141 -1.416436 -0.181833 7 6 0 0.028868 -1.470624 -1.680077 8 6 0 0.029952 1.470006 -1.681975 9 1 0 1.945966 2.506440 -0.193905 10 1 0 3.631920 1.229130 1.125799 11 1 0 3.631991 -1.228813 1.126121 12 1 0 1.945773 -2.506562 -0.192827 13 1 0 -0.751879 -1.040634 -2.292061 14 1 0 -0.750517 1.039772 -2.294133 15 16 0 -2.100674 0.002830 0.853073 16 8 0 -3.147561 -0.002594 -0.085853 17 8 0 -1.933310 -0.002238 2.248113 18 1 0 0.020520 -2.550502 -1.690330 19 1 0 0.022079 2.549869 -1.693207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526924 1.473223 0.000000 4 C 2.875054 2.469025 1.346707 0.000000 5 C 2.469027 2.875061 2.438167 1.458305 0.000000 6 C 1.473223 2.526926 2.832759 2.438161 1.346706 7 C 1.343578 2.486097 3.780496 4.218123 3.674813 8 C 2.486096 1.343580 2.441738 3.674819 4.218134 9 H 3.499224 2.187592 1.090226 2.129643 3.441783 10 H 3.962735 3.470739 2.134110 1.089160 2.184191 11 H 3.470739 3.962741 3.393701 2.184195 1.089159 12 H 2.187593 3.499228 3.922912 3.441784 2.129648 13 H 2.142857 2.772618 4.221500 4.920400 4.601787 14 H 2.772579 2.142835 3.453634 4.601767 4.920376 15 S 3.617658 3.617014 4.419192 5.033024 5.033800 16 O 4.234309 4.235598 5.298291 6.092330 6.091711 17 O 4.379390 4.380778 4.800947 5.152651 5.151904 18 H 2.137665 3.486927 4.664381 4.878805 4.045349 19 H 3.486918 2.137660 2.703393 4.045356 4.878812 6 7 8 9 10 6 C 0.000000 7 C 2.441731 0.000000 8 C 3.780499 2.940631 0.000000 9 H 3.922907 4.658434 2.638116 0.000000 10 H 3.393694 5.305054 4.573378 2.493107 0.000000 11 H 2.134108 4.573370 5.305064 4.305492 2.457943 12 H 1.090231 2.638106 4.658436 5.013002 4.305492 13 H 3.453645 1.081195 2.699404 4.925684 6.004273 14 H 4.221465 2.699369 1.081190 3.719286 5.562153 15 S 4.420757 3.622549 3.621966 4.872322 5.868631 16 O 5.296786 3.845304 3.848733 5.678992 6.996185 17 O 4.799211 4.630008 4.633302 5.225486 5.809272 18 H 2.703386 1.079959 4.020528 5.614204 5.937879 19 H 4.664378 4.020520 1.079950 2.439495 4.766771 11 12 13 14 15 11 H 0.000000 12 H 2.493110 0.000000 13 H 5.562166 3.719281 0.000000 14 H 6.004247 4.925642 2.080408 0.000000 15 S 5.869833 4.874904 3.577700 3.578139 0.000000 16 O 6.995342 5.676562 3.418213 3.421819 1.406266 17 O 5.808263 5.222749 4.804917 4.807991 1.405052 18 H 4.766757 2.439476 1.799550 3.721443 4.181850 19 H 5.937888 5.614199 3.721472 1.799558 4.180554 16 17 18 19 16 O 0.000000 17 O 2.630931 0.000000 18 H 4.370689 5.081578 0.000000 19 H 4.375531 5.086334 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173456 0.5715804 0.5454118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5409326440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132205134701E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.72D-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 0.000094609 -0.000002909 -0.000113864 2 6 0.000095087 0.000003174 -0.000114792 3 6 0.000053128 -0.000004322 -0.000056312 4 6 0.000004769 0.000002770 -0.000005629 5 6 0.000004634 -0.000002688 -0.000005347 6 6 0.000052533 0.000004337 -0.000055675 7 6 0.000135187 0.000003740 -0.000159733 8 6 0.000137403 -0.000003856 -0.000161956 9 1 0.000004602 -0.000000465 -0.000005158 10 1 -0.000004195 -0.000000614 0.000001796 11 1 -0.000004206 0.000000623 0.000001822 12 1 0.000004518 0.000000462 -0.000005078 13 1 0.000015164 -0.000000108 -0.000015776 14 1 0.000015403 0.000000106 -0.000015978 15 16 -0.000275848 0.000012712 0.000476952 16 8 0.000090699 -0.000005529 0.000051086 17 8 -0.000446314 -0.000007414 0.000211640 18 1 0.000011276 0.000000258 -0.000013857 19 1 0.000011550 -0.000000276 -0.000014142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476952 RMS 0.000111253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015180810 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43490 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927664 -0.744143 -0.994226 2 6 0 0.928019 0.743766 -0.994929 3 6 0 1.959111 1.416315 -0.185654 4 6 0 2.869725 0.729213 0.530094 5 6 0 2.869704 -0.729090 0.530369 6 6 0 1.958935 -1.416425 -0.184958 7 6 0 0.036041 -1.470578 -1.688834 8 6 0 0.037242 1.469965 -1.690871 9 1 0 1.948983 2.506429 -0.197310 10 1 0 3.630647 1.229124 1.127876 11 1 0 3.630706 -1.228805 1.128211 12 1 0 1.948737 -2.506548 -0.196170 13 1 0 -0.743161 -1.040434 -2.302679 14 1 0 -0.741663 1.039574 -2.304911 15 16 0 -2.105905 0.003114 0.862421 16 8 0 -3.144944 -0.002840 -0.085216 17 8 0 -1.951343 -0.002569 2.258991 18 1 0 0.027698 -2.550442 -1.699235 19 1 0 0.029432 2.549813 -1.702320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875054 2.469034 1.346708 0.000000 5 C 2.469035 2.875061 2.438162 1.458303 0.000000 6 C 1.473227 2.526908 2.832740 2.438155 1.346707 7 C 1.343570 2.486051 3.780462 4.218114 3.674821 8 C 2.486050 1.343572 2.441748 3.674828 4.218127 9 H 3.499198 2.187589 1.090223 2.129643 3.441777 10 H 3.962729 3.470745 2.134112 1.089154 2.184182 11 H 3.470745 3.962735 3.393690 2.184187 1.089153 12 H 2.187591 3.499203 3.922891 3.441777 2.129647 13 H 2.142778 2.772440 4.221337 4.920285 4.601727 14 H 2.772399 2.142754 3.453601 4.601706 4.920260 15 S 3.634291 3.633595 4.429441 5.039301 5.040145 16 O 4.238156 4.239578 5.298628 6.090218 6.089530 17 O 4.407043 4.408598 4.825056 5.173711 5.172858 18 H 2.137683 3.486894 4.664380 4.878849 4.045424 19 H 3.486884 2.137678 2.703470 4.045432 4.878857 6 7 8 9 10 6 C 0.000000 7 C 2.441741 0.000000 8 C 3.780467 2.940544 0.000000 9 H 3.922886 4.658388 2.638132 0.000000 10 H 3.393683 5.305039 4.573390 2.493114 0.000000 11 H 2.134111 4.573380 5.305051 4.305481 2.457930 12 H 1.090229 2.638121 4.658390 5.012977 4.305481 13 H 3.453613 1.081197 2.699156 4.925491 6.004149 14 H 4.221299 2.699118 1.081191 3.719304 5.562108 15 S 4.431142 3.642609 3.641982 4.881776 5.872103 16 O 5.296957 3.852857 3.856630 5.679532 6.992708 17 O 4.823085 4.657259 4.660927 5.247954 5.827101 18 H 2.703462 1.079946 4.020427 5.614184 5.937922 19 H 4.664377 4.020419 1.079936 2.439593 4.766862 11 12 13 14 15 11 H 0.000000 12 H 2.493117 0.000000 13 H 5.562122 3.719299 0.000000 14 H 6.004122 4.925446 2.080010 0.000000 15 S 5.873412 4.884582 3.600545 3.601028 0.000000 16 O 6.991768 5.676834 3.429621 3.433574 1.406291 17 O 5.825941 5.244840 4.831739 4.835141 1.405108 18 H 4.766848 2.439574 1.799581 3.721152 4.199403 19 H 5.937931 5.614179 3.721183 1.799590 4.198004 16 17 18 19 16 O 0.000000 17 O 2.630587 0.000000 18 H 4.377326 5.106447 0.000000 19 H 4.382662 5.111761 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117121 0.5695308 0.5427081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3001010077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132671626286E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087727 -0.000002666 -0.000104749 2 6 0.000088233 0.000002959 -0.000105745 3 6 0.000050568 -0.000003978 -0.000053436 4 6 0.000006871 0.000002557 -0.000008217 5 6 0.000006724 -0.000002463 -0.000007912 6 6 0.000049928 0.000003999 -0.000052754 7 6 0.000124110 0.000003401 -0.000145532 8 6 0.000126481 -0.000003519 -0.000147897 9 1 0.000004376 -0.000000430 -0.000004876 10 1 -0.000003585 -0.000000563 0.000001296 11 1 -0.000003596 0.000000572 0.000001322 12 1 0.000004285 0.000000427 -0.000004791 13 1 0.000013877 -0.000000113 -0.000014317 14 1 0.000014131 0.000000111 -0.000014530 15 16 -0.000261071 0.000013398 0.000449655 16 8 0.000096809 -0.000005804 0.000047883 17 8 -0.000426848 -0.000007870 0.000190130 18 1 0.000010344 0.000000234 -0.000012613 19 1 0.000010637 -0.000000253 -0.000012917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449655 RMS 0.000104729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016973375 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67918 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932763 -0.744128 -1.000257 2 6 0 0.933162 0.743755 -1.001012 3 6 0 1.961989 1.416307 -0.188856 4 6 0 2.870409 0.729213 0.529686 5 6 0 2.870374 -0.729088 0.529976 6 6 0 1.961776 -1.416413 -0.188116 7 6 0 0.043059 -1.470534 -1.697334 8 6 0 0.044395 1.469927 -1.699532 9 1 0 1.952049 2.506418 -0.200748 10 1 0 3.629602 1.229118 1.129655 11 1 0 3.629646 -1.228798 1.130006 12 1 0 1.951740 -2.506534 -0.199538 13 1 0 -0.734674 -1.040242 -2.312942 14 1 0 -0.733020 1.039385 -2.315356 15 16 0 -2.111125 0.003434 0.871784 16 8 0 -3.141968 -0.003117 -0.084794 17 8 0 -1.969733 -0.002946 2.269800 18 1 0 0.034714 -2.550384 -1.707868 19 1 0 0.036649 2.549759 -1.711191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526887 1.473230 0.000000 4 C 2.875053 2.469043 1.346710 0.000000 5 C 2.469044 2.875062 2.438156 1.458301 0.000000 6 C 1.473231 2.526890 2.832721 2.438148 1.346709 7 C 1.343561 2.486006 3.780430 4.218106 3.674829 8 C 2.486005 1.343564 2.441758 3.674836 4.218120 9 H 3.499172 2.187586 1.090221 2.129642 3.441770 10 H 3.962722 3.470750 2.134114 1.089147 2.184173 11 H 3.470750 3.962730 3.393679 2.184178 1.089146 12 H 2.187588 3.499177 3.922869 3.441771 2.129647 13 H 2.142702 2.772271 4.221181 4.920176 4.601671 14 H 2.772226 2.142676 3.453570 4.601648 4.920149 15 S 3.650840 3.650085 4.439755 5.045737 5.046657 16 O 4.241532 4.243107 5.298676 6.087903 6.087137 17 O 4.434761 4.436505 4.849506 5.195289 5.194315 18 H 2.137702 3.486862 4.664378 4.878891 4.045496 19 H 3.486852 2.137695 2.703544 4.045505 4.878900 6 7 8 9 10 6 C 0.000000 7 C 2.441750 0.000000 8 C 3.780435 2.940463 0.000000 9 H 3.922864 4.658344 2.638145 0.000000 10 H 3.393671 5.305024 4.573401 2.493121 0.000000 11 H 2.134113 4.573390 5.305038 4.305471 2.457916 12 H 1.090227 2.638134 4.658346 5.012953 4.305471 13 H 3.453582 1.081200 2.698920 4.925306 6.004030 14 H 4.221140 2.698879 1.081193 3.719321 5.562065 15 S 4.441607 3.662439 3.661766 4.891281 5.875776 16 O 5.296818 3.859792 3.863954 5.679808 6.989095 17 O 4.847267 4.684368 4.688461 5.270758 5.845551 18 H 2.703535 1.079933 4.020332 5.614164 5.937962 19 H 4.664375 4.020323 1.079923 2.439687 4.766950 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 H 5.562080 3.719315 0.000000 14 H 6.004001 4.925258 2.079630 0.000000 15 S 5.877204 4.894338 3.623032 3.623567 0.000000 16 O 6.988046 5.676806 3.440252 3.444597 1.406316 17 O 5.844219 5.267214 4.858280 4.862055 1.405162 18 H 4.766934 2.439666 1.799611 3.720874 4.216778 19 H 5.937973 5.614158 3.720908 1.799621 4.215266 16 17 18 19 16 O 0.000000 17 O 2.630257 0.000000 18 H 4.383406 5.131189 0.000000 19 H 4.389300 5.137136 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063231 0.5674599 0.5400283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0632639148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000001 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) = -0.133108122809E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080997 -0.000002405 -0.000095849 2 6 0.000081537 0.000002730 -0.000096917 3 6 0.000048087 -0.000003614 -0.000050604 4 6 0.000009000 0.000002337 -0.000010648 5 6 0.000008841 -0.000002230 -0.000010317 6 6 0.000047396 0.000003641 -0.000049873 7 6 0.000113242 0.000003053 -0.000131725 8 6 0.000115779 -0.000003174 -0.000134249 9 1 0.000004159 -0.000000393 -0.000004603 10 1 -0.000002967 -0.000000507 0.000000828 11 1 -0.000002980 0.000000518 0.000000856 12 1 0.000004061 0.000000390 -0.000004511 13 1 0.000012599 -0.000000113 -0.000012906 14 1 0.000012872 0.000000112 -0.000013133 15 16 -0.000246973 0.000014130 0.000422836 16 8 0.000102711 -0.000006095 0.000045264 17 8 -0.000407536 -0.000008361 0.000168682 18 1 0.000009430 0.000000210 -0.000011404 19 1 0.000009745 -0.000000229 -0.000011729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422836 RMS 0.000098398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019101426 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92346 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937793 -0.744111 -1.006154 2 6 0 0.938243 0.743745 -1.006969 3 6 0 1.964925 1.416300 -0.192100 4 6 0 2.871259 0.729214 0.529081 5 6 0 2.871209 -0.729085 0.529390 6 6 0 1.964668 -1.416401 -0.191309 7 6 0 0.049901 -1.470493 -1.705549 8 6 0 0.051390 1.469892 -1.707929 9 1 0 1.955170 2.506408 -0.204223 10 1 0 3.628816 1.229113 1.131109 11 1 0 3.628844 -1.228790 1.131478 12 1 0 1.954789 -2.506520 -0.202932 13 1 0 -0.726449 -1.040058 -2.322807 14 1 0 -0.724617 1.039205 -2.325430 15 16 0 -2.116332 0.003798 0.881156 16 8 0 -3.138607 -0.003430 -0.084604 17 8 0 -1.988502 -0.003377 2.280527 18 1 0 0.041547 -2.550329 -1.716200 19 1 0 0.043712 2.549709 -1.719796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875053 2.469051 1.346711 0.000000 5 C 2.469052 2.875063 2.438150 1.458299 0.000000 6 C 1.473234 2.526872 2.832702 2.438142 1.346710 7 C 1.343553 2.485964 3.780399 4.218097 3.674836 8 C 2.485963 1.343556 2.441767 3.674844 4.218113 9 H 3.499146 2.187583 1.090219 2.129641 3.441762 10 H 3.962715 3.470755 2.134116 1.089141 2.184164 11 H 3.470754 3.962724 3.393668 2.184169 1.089140 12 H 2.187585 3.499152 3.922848 3.441763 2.129647 13 H 2.142630 2.772108 4.221031 4.920071 4.601617 14 H 2.772060 2.142601 3.453540 4.601593 4.920042 15 S 3.667287 3.666466 4.450135 5.052351 5.053358 16 O 4.244396 4.246143 5.298418 6.085382 6.084526 17 O 4.462529 4.464489 4.874316 5.217426 5.216314 18 H 2.137720 3.486832 4.664377 4.878931 4.045565 19 H 3.486821 2.137713 2.703615 4.045575 4.878941 6 7 8 9 10 6 C 0.000000 7 C 2.441758 0.000000 8 C 3.780405 2.940386 0.000000 9 H 3.922842 4.658301 2.638157 0.000000 10 H 3.393659 5.305010 4.573411 2.493127 0.000000 11 H 2.134114 4.573398 5.305025 4.305460 2.457903 12 H 1.090225 2.638145 4.658304 5.012928 4.305460 13 H 3.453553 1.081204 2.698696 4.925129 6.003916 14 H 4.220987 2.698650 1.081197 3.719336 5.562024 15 S 4.452158 3.682003 3.681279 4.900840 5.879677 16 O 5.296346 3.866046 3.870652 5.679802 6.985351 17 O 4.871772 4.711297 4.715874 5.293916 5.864678 18 H 2.703605 1.079921 4.020242 5.614144 5.938001 19 H 4.664373 4.020232 1.079909 2.439776 4.767033 11 12 13 14 15 11 H 0.000000 12 H 2.493131 0.000000 13 H 5.562039 3.719330 0.000000 14 H 6.003885 4.925077 2.079266 0.000000 15 S 5.881239 4.904179 3.645105 3.645701 0.000000 16 O 6.984178 5.676455 3.450022 3.454814 1.406340 17 O 5.863150 5.289881 4.884483 4.888684 1.405216 18 H 4.767015 2.439753 1.799641 3.720608 4.233942 19 H 5.938012 5.614138 3.720645 1.799651 4.232305 16 17 18 19 16 O 0.000000 17 O 2.629941 0.000000 18 H 4.388869 5.155764 0.000000 19 H 4.395398 5.162434 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011919 0.5653674 0.5373740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8306923318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000366 0.000000 -0.000439 Rot= 1.000000 0.000001 0.000039 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) = -0.133515512740E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.65D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-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 0.000074451 -0.000002119 -0.000087190 2 6 0.000075036 0.000002487 -0.000088341 3 6 0.000045694 -0.000003229 -0.000047837 4 6 0.000011152 0.000002100 -0.000012914 5 6 0.000010981 -0.000001982 -0.000012554 6 6 0.000044955 0.000003261 -0.000047051 7 6 0.000102620 0.000002695 -0.000118349 8 6 0.000105335 -0.000002819 -0.000121051 9 1 0.000003950 -0.000000355 -0.000004333 10 1 -0.000002347 -0.000000449 0.000000396 11 1 -0.000002362 0.000000462 0.000000425 12 1 0.000003844 0.000000349 -0.000004233 13 1 0.000011336 -0.000000107 -0.000011548 14 1 0.000011631 0.000000111 -0.000011789 15 16 -0.000233648 0.000014919 0.000396576 16 8 0.000108386 -0.000006404 0.000043287 17 8 -0.000388429 -0.000008896 0.000147319 18 1 0.000008539 0.000000183 -0.000010232 19 1 0.000008876 -0.000000206 -0.000010580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396576 RMS 0.000092290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021631207 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16773 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942746 -0.744095 -1.011901 2 6 0 0.943255 0.743736 -1.012785 3 6 0 1.967928 1.416293 -0.195387 4 6 0 2.872300 0.729215 0.528263 5 6 0 2.872232 -0.729082 0.528593 6 6 0 1.967619 -1.416389 -0.194537 7 6 0 0.056541 -1.470453 -1.713443 8 6 0 0.058208 1.469861 -1.716033 9 1 0 1.958353 2.506398 -0.207735 10 1 0 3.628324 1.229107 1.132206 11 1 0 3.628333 -1.228782 1.132597 12 1 0 1.957890 -2.506505 -0.206352 13 1 0 -0.718527 -1.039881 -2.332223 14 1 0 -0.716489 1.039034 -2.335088 15 16 0 -2.121527 0.004212 0.890530 16 8 0 -3.134834 -0.003786 -0.084664 17 8 0 -2.007671 -0.003871 2.291154 18 1 0 0.048169 -2.550276 -1.724195 19 1 0 0.050600 2.549663 -1.728105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875052 2.469059 1.346713 0.000000 5 C 2.469061 2.875063 2.438144 1.458297 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218089 3.674842 8 C 2.485922 1.343549 2.441775 3.674852 4.218107 9 H 3.499120 2.187580 1.090216 2.129641 3.441755 10 H 3.962708 3.470759 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187582 3.499126 3.922826 3.441756 2.129647 13 H 2.142561 2.771953 4.220889 4.919971 4.601566 14 H 2.771901 2.142530 3.453511 4.601540 4.919941 15 S 3.683609 3.682715 4.460586 5.059167 5.060271 16 O 4.246703 4.248647 5.297836 6.082650 6.081692 17 O 4.490330 4.492537 4.899504 5.240164 5.238893 18 H 2.137738 3.486803 4.664376 4.878969 4.045631 19 H 3.486791 2.137730 2.703683 4.045642 4.878981 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780375 2.940315 0.000000 9 H 3.922819 4.658259 2.638167 0.000000 10 H 3.393647 5.304995 4.573419 2.493134 0.000000 11 H 2.134116 4.573405 5.305012 4.305449 2.457889 12 H 1.090224 2.638153 4.658263 5.012903 4.305449 13 H 3.453526 1.081209 2.698483 4.924960 6.003807 14 H 4.220841 2.698433 1.081201 3.719350 5.561983 15 S 4.462801 3.701255 3.700478 4.910453 5.883840 16 O 5.295522 3.871551 3.876663 5.679501 6.981484 17 O 4.896611 4.737998 4.743131 5.317447 5.884542 18 H 2.703672 1.079909 4.020158 5.614125 5.938037 19 H 4.664371 4.020147 1.079896 2.439861 4.767113 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.562000 3.719344 0.000000 14 H 6.003774 4.924903 2.078918 0.000000 15 S 5.885555 4.914111 3.666698 3.667369 0.000000 16 O 6.980169 5.675760 3.458838 3.464141 1.406363 17 O 5.882789 5.312851 4.910278 4.914968 1.405268 18 H 4.767093 2.439836 1.799670 3.720355 4.250856 19 H 5.938050 5.614118 3.720395 1.799681 4.249083 16 17 18 19 16 O 0.000000 17 O 2.629640 0.000000 18 H 4.393653 5.180124 0.000000 19 H 4.400907 5.187625 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963345 0.5632528 0.5347468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6026981487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_IRC.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000035 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) = -0.133894796238E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.72D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068127 -0.000001822 -0.000078803 2 6 0.000068751 0.000002219 -0.000080038 3 6 0.000043407 -0.000002823 -0.000045142 4 6 0.000013322 0.000001852 -0.000015017 5 6 0.000013135 -0.000001718 -0.000014630 6 6 0.000042601 0.000002865 -0.000044294 7 6 0.000092273 0.000002333 -0.000105434 8 6 0.000095193 -0.000002455 -0.000108334 9 1 0.000003750 -0.000000312 -0.000004070 10 1 -0.000001727 -0.000000388 -0.000000003 11 1 -0.000001743 0.000000402 0.000000030 12 1 0.000003636 0.000000309 -0.000003964 13 1 0.000010095 -0.000000099 -0.000010240 14 1 0.000010409 0.000000101 -0.000010502 15 16 -0.000221158 0.000015772 0.000370943 16 8 0.000113807 -0.000006735 0.000042008 17 8 -0.000369589 -0.000009480 0.000126068 18 1 0.000007673 0.000000159 -0.000009103 19 1 0.000008037 -0.000000180 -0.000009476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370943 RMS 0.000086433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024638842 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41201 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41201 2 -0.01735 -14.16773 3 -0.01731 -13.92346 4 -0.01727 -13.67918 5 -0.01722 -13.43490 6 -0.01717 -13.19061 7 -0.01712 -12.94633 8 -0.01706 -12.70204 9 -0.01700 -12.45776 10 -0.01694 -12.21347 11 -0.01688 -11.96918 12 -0.01681 -11.72490 13 -0.01673 -11.48061 14 -0.01666 -11.23632 15 -0.01658 -10.99203 16 -0.01650 -10.74774 17 -0.01641 -10.50345 18 -0.01632 -10.25916 19 -0.01623 -10.01487 20 -0.01614 -9.77058 21 -0.01604 -9.52629 22 -0.01593 -9.28200 23 -0.01583 -9.03771 24 -0.01572 -8.79342 25 -0.01560 -8.54913 26 -0.01549 -8.30484 27 -0.01536 -8.06055 28 -0.01523 -7.81626 29 -0.01510 -7.57197 30 -0.01495 -7.32769 31 -0.01480 -7.08340 32 -0.01464 -6.83911 33 -0.01447 -6.59482 34 -0.01429 -6.35054 35 -0.01409 -6.10625 36 -0.01388 -5.86196 37 -0.01366 -5.61767 38 -0.01341 -5.37339 39 -0.01315 -5.12910 40 -0.01286 -4.88483 41 -0.01255 -4.64056 42 -0.01221 -4.39630 43 -0.01184 -4.15205 44 -0.01143 -3.90781 45 -0.01099 -3.66357 46 -0.01049 -3.41934 47 -0.00995 -3.17512 48 -0.00935 -2.93089 49 -0.00869 -2.68667 50 -0.00797 -2.44244 51 -0.00719 -2.19820 52 -0.00634 -1.95396 53 -0.00544 -1.70971 54 -0.00449 -1.46545 55 -0.00351 -1.22120 56 -0.00254 -0.97694 57 -0.00163 -0.73269 58 -0.00083 -0.48844 59 -0.00024 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00136 0.48845 63 -0.00338 0.73269 64 -0.00645 0.97695 65 -0.01049 1.22122 66 -0.01532 1.46548 67 -0.02073 1.70974 68 -0.02650 1.95399 69 -0.03247 2.19825 70 -0.03849 2.44251 71 -0.04443 2.68676 72 -0.05019 2.93102 73 -0.05567 3.17527 74 -0.06078 3.41952 75 -0.06545 3.66374 76 -0.06961 3.90793 77 -0.07322 4.15206 78 -0.07628 4.39606 79 -0.07881 4.63992 80 -0.08091 4.88368 81 -0.08265 5.12749 82 -0.08413 5.37146 83 -0.08538 5.61549 84 -0.08646 5.85951 85 -0.08739 6.10348 86 -0.08821 6.34742 87 -0.08894 6.59137 88 -0.08961 6.83541 89 -0.09025 7.07953 90 -0.09086 7.32372 91 -0.09144 7.56796 92 -0.09201 7.81222 93 -0.09256 8.05649 94 -0.09309 8.30078 95 -0.09361 8.54506 96 -0.09412 8.78935 97 -0.09461 9.03363 98 -0.09509 9.27792 99 -0.09555 9.52221 100 -0.09600 9.76650 101 -0.09644 10.01079 102 -0.09687 10.25508 103 -0.09728 10.49936 104 -0.09768 10.74365 105 -0.09806 10.98794 106 -0.09844 11.23223 107 -0.09880 11.47652 108 -0.09915 11.72081 109 -0.09949 11.96510 110 -0.09982 12.20939 111 -0.10014 12.45368 112 -0.10044 12.69797 113 -0.10074 12.94226 114 -0.10102 13.18654 115 -0.10130 13.43083 116 -0.10156 13.67512 117 -0.10182 13.91941 118 -0.10206 14.16370 119 -0.10230 14.40799 120 -0.10252 14.65228 121 -0.10274 14.89657 122 -0.10294 15.14086 123 -0.10314 15.38515 124 -0.10333 15.62944 125 -0.10351 15.87373 126 -0.10368 16.11801 127 -0.10385 16.36230 128 -0.10400 16.60659 129 -0.10415 16.85088 130 -0.10429 17.09517 131 -0.10442 17.33946 132 -0.10455 17.58375 133 -0.10466 17.82804 134 -0.10478 18.07233 135 -0.10488 18.31662 136 -0.10498 18.56091 137 -0.10506 18.80519 138 -0.10515 19.04948 139 -0.10522 19.29377 140 -0.10529 19.53807 141 -0.10536 19.78236 142 -0.10541 20.02665 143 -0.10546 20.27094 144 -0.10551 20.51523 145 -0.10555 20.75952 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942746 -0.744095 -1.011901 2 6 0 0.943255 0.743736 -1.012785 3 6 0 1.967928 1.416293 -0.195387 4 6 0 2.872300 0.729215 0.528263 5 6 0 2.872232 -0.729082 0.528593 6 6 0 1.967619 -1.416389 -0.194537 7 6 0 0.056541 -1.470453 -1.713443 8 6 0 0.058208 1.469861 -1.716033 9 1 0 1.958353 2.506398 -0.207735 10 1 0 3.628324 1.229107 1.132206 11 1 0 3.628333 -1.228782 1.132597 12 1 0 1.957890 -2.506505 -0.206352 13 1 0 -0.718527 -1.039881 -2.332223 14 1 0 -0.716489 1.039034 -2.335088 15 16 0 -2.121527 0.004212 0.890530 16 8 0 -3.134834 -0.003786 -0.084664 17 8 0 -2.007671 -0.003871 2.291154 18 1 0 0.048169 -2.550276 -1.724195 19 1 0 0.050600 2.549663 -1.728105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875052 2.469059 1.346713 0.000000 5 C 2.469061 2.875063 2.438144 1.458297 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218089 3.674842 8 C 2.485922 1.343549 2.441775 3.674852 4.218107 9 H 3.499120 2.187580 1.090216 2.129641 3.441755 10 H 3.962708 3.470759 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187582 3.499126 3.922826 3.441756 2.129647 13 H 2.142561 2.771953 4.220889 4.919971 4.601566 14 H 2.771901 2.142530 3.453511 4.601540 4.919941 15 S 3.683609 3.682715 4.460586 5.059167 5.060271 16 O 4.246703 4.248647 5.297836 6.082650 6.081692 17 O 4.490330 4.492537 4.899504 5.240164 5.238893 18 H 2.137738 3.486803 4.664376 4.878969 4.045631 19 H 3.486791 2.137730 2.703683 4.045642 4.878981 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780375 2.940315 0.000000 9 H 3.922819 4.658259 2.638167 0.000000 10 H 3.393647 5.304995 4.573419 2.493134 0.000000 11 H 2.134116 4.573405 5.305012 4.305449 2.457889 12 H 1.090224 2.638153 4.658263 5.012903 4.305449 13 H 3.453526 1.081209 2.698483 4.924960 6.003807 14 H 4.220841 2.698433 1.081201 3.719350 5.561983 15 S 4.462801 3.701255 3.700478 4.910453 5.883840 16 O 5.295522 3.871551 3.876663 5.679501 6.981484 17 O 4.896611 4.737998 4.743131 5.317447 5.884542 18 H 2.703672 1.079909 4.020158 5.614125 5.938037 19 H 4.664371 4.020147 1.079896 2.439861 4.767113 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.562000 3.719344 0.000000 14 H 6.003774 4.924903 2.078918 0.000000 15 S 5.885555 4.914111 3.666698 3.667369 0.000000 16 O 6.980169 5.675760 3.458838 3.464141 1.406363 17 O 5.882789 5.312851 4.910278 4.914968 1.405268 18 H 4.767093 2.439836 1.799670 3.720355 4.250856 19 H 5.938050 5.614118 3.720395 1.799681 4.249083 16 17 18 19 16 O 0.000000 17 O 2.629640 0.000000 18 H 4.393653 5.180124 0.000000 19 H 4.400907 5.187625 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963345 0.5632528 0.5347468 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946478 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946236 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133119 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174217 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368972 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369181 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847575 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851654 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851629 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835996 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836017 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841553 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841591 Mulliken charges: 1 1 C 0.053522 2 C 0.053764 3 C -0.174441 4 C -0.132943 5 C -0.133119 6 C -0.174217 7 C -0.368972 8 C -0.369181 9 H 0.152425 10 H 0.148346 11 H 0.148371 12 H 0.152444 13 H 0.164004 14 H 0.163983 15 S 1.143274 16 O -0.576386 17 O -0.567731 18 H 0.158447 19 H 0.158409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053522 2 C 0.053764 3 C -0.022017 4 C 0.015403 5 C 0.015252 6 C -0.021773 7 C -0.046520 8 C -0.046789 15 S 1.143274 16 O -0.576386 17 O -0.567731 APT charges: 1 1 C 0.053522 2 C 0.053764 3 C -0.174441 4 C -0.132943 5 C -0.133119 6 C -0.174217 7 C -0.368972 8 C -0.369181 9 H 0.152425 10 H 0.148346 11 H 0.148371 12 H 0.152444 13 H 0.164004 14 H 0.163983 15 S 1.143274 16 O -0.576386 17 O -0.567731 18 H 0.158447 19 H 0.158409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053522 2 C 0.053764 3 C -0.022017 4 C 0.015403 5 C 0.015252 6 C -0.021773 7 C -0.046520 8 C -0.046789 15 S 1.143274 16 O -0.576386 17 O -0.567731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4960 Y= 0.0348 Z= -0.6506 Tot= 2.5797 N-N= 3.206026981487D+02 E-N=-5.697981177027D+02 KE=-3.403487975616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 0.077 70.632 51.871 -0.056 77.913 This type of calculation cannot be archived. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 12 minutes 54.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 17:11:00 2017.