Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11780. 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 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(1,15)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=1,102=15/1,23; 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=300,44=3,71=1,101=1,102=15/23(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=300,44=3,71=1,101=1,102=15/23(-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 -1.39339 -1.84171 0.02999 C -1.39318 -3.30158 0.02958 C -2.53852 -3.98566 0.61601 C -3.58956 -3.29639 1.12203 C -3.58972 -1.8484 1.12264 C -2.53892 -1.15845 0.61706 H -2.52075 -5.0754 0.61515 H -4.45615 -3.80451 1.54385 H -4.45629 -1.34084 1.54517 H -2.5215 -0.0687 0.61697 S 1.07312 -2.57203 1.04618 C -0.25155 -3.98424 -0.31615 H -0.13471 -5.0366 -0.08377 H 0.4405 -3.66323 -1.08892 C -0.25225 -1.15834 -0.31535 H 0.4403 -1.47935 -1.08768 H -0.13585 -0.106 -0.08286 O 0.68372 -2.57283 2.41584 O 2.38835 -2.5719 0.49586 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 = 300 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 -1.393385 -1.841713 0.029985 2 6 0 -1.393181 -3.301576 0.029579 3 6 0 -2.538523 -3.985657 0.616006 4 6 0 -3.589564 -3.296393 1.122025 5 6 0 -3.589724 -1.848400 1.122637 6 6 0 -2.538917 -1.158451 0.617057 7 1 0 -2.520748 -5.075402 0.615147 8 1 0 -4.456147 -3.804512 1.543845 9 1 0 -4.456290 -1.340839 1.545166 10 1 0 -2.521500 -0.068697 0.616968 11 16 0 1.073123 -2.572033 1.046180 12 6 0 -0.251554 -3.984238 -0.316153 13 1 0 -0.134709 -5.036600 -0.083774 14 1 0 0.440505 -3.663226 -1.088923 15 6 0 -0.252249 -1.158344 -0.315346 16 1 0 0.440304 -1.479346 -1.087678 17 1 0 -0.135853 -0.105996 -0.082861 18 8 0 0.683725 -2.572834 2.415837 19 8 0 2.388348 -2.571897 0.495857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459863 0.000000 3 C 2.500251 1.457282 0.000000 4 C 2.851639 2.453072 1.354927 0.000000 5 C 2.453128 2.851543 2.435070 1.447993 0.000000 6 C 1.457307 2.500165 2.827206 2.435087 1.354930 7 H 3.474206 2.181916 1.089890 2.136391 3.437121 8 H 3.940160 3.453651 2.137985 1.089533 2.180477 9 H 3.453699 3.940067 3.396503 2.180471 1.089535 10 H 2.181921 3.474138 3.916997 3.437130 2.136386 11 S 2.765806 2.765568 3.902226 4.719227 4.719283 12 C 2.452346 1.374362 2.469646 3.699162 4.216076 13 H 3.435769 2.146371 2.715234 4.051949 4.853573 14 H 2.816561 2.178128 3.447514 4.611325 4.942402 15 C 1.374205 2.452375 3.753420 4.216036 3.699015 16 H 2.177819 2.816106 4.249417 4.942093 4.611162 17 H 2.146354 3.435877 4.616601 4.853710 4.051965 18 O 3.246724 3.246357 3.952005 4.523106 4.523222 19 O 3.879653 3.879408 5.127106 6.054124 6.054225 6 7 8 9 10 6 C 0.000000 7 H 3.916994 0.000000 8 H 3.396520 2.494676 0.000000 9 H 2.137983 4.307925 2.463673 0.000000 10 H 1.089893 5.006705 4.307931 2.494656 0.000000 11 S 3.902460 4.400972 5.686783 5.686760 4.401389 12 C 3.753396 2.684623 4.601141 5.303949 4.621129 13 H 4.616429 2.486600 4.779332 5.915079 5.555886 14 H 4.249850 3.696906 5.561351 6.025820 4.960260 15 C 2.469459 4.621174 5.303919 4.600953 2.684407 16 H 3.447441 4.959744 6.025491 5.561266 3.697030 17 H 2.715191 5.556072 5.915246 4.779277 2.486456 18 O 3.952406 4.446794 5.356835 5.356831 4.447482 19 O 5.127422 5.511895 7.033117 7.033180 5.512466 11 12 13 14 15 11 S 0.000000 12 C 2.367497 0.000000 13 H 2.968121 1.084029 0.000000 14 H 2.479833 1.085895 1.796483 0.000000 15 C 2.368308 2.825894 3.886941 2.711598 0.000000 16 H 2.479471 2.710794 3.740658 2.183880 1.085895 17 H 2.969460 3.886975 4.930604 3.741421 1.083990 18 O 1.423935 3.214122 3.603891 3.678512 3.214995 19 O 1.425718 3.102120 3.574430 2.737995 3.103053 16 17 18 19 16 H 0.000000 17 H 1.796581 0.000000 18 O 3.678259 3.605619 0.000000 19 O 2.737905 3.575916 2.567501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0049998 0.7012419 0.6548056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7189766378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400182708603E-02 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=6.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844509 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844520 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412745 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824280 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.412596 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824315 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643945 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672911 Mulliken charges: 1 1 C 0.051153 2 C 0.051224 3 C -0.172194 4 C -0.125467 5 C -0.125532 6 C -0.172148 7 H 0.155491 8 H 0.150224 9 H 0.150228 10 H 0.155480 11 S 1.340579 12 C -0.412745 13 H 0.165873 14 H 0.175720 15 C -0.412596 16 H 0.175685 17 H 0.165882 18 O -0.643945 19 O -0.672911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051153 2 C 0.051224 3 C -0.016704 4 C 0.024756 5 C 0.024695 6 C -0.016667 11 S 1.340579 12 C -0.071152 15 C -0.071029 18 O -0.643945 19 O -0.672911 APT charges: 1 1 C 0.051153 2 C 0.051224 3 C -0.172194 4 C -0.125467 5 C -0.125532 6 C -0.172148 7 H 0.155491 8 H 0.150224 9 H 0.150228 10 H 0.155480 11 S 1.340579 12 C -0.412745 13 H 0.165873 14 H 0.175720 15 C -0.412596 16 H 0.175685 17 H 0.165882 18 O -0.643945 19 O -0.672911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051153 2 C 0.051224 3 C -0.016704 4 C 0.024756 5 C 0.024695 6 C -0.016667 11 S 1.340579 12 C -0.071152 15 C -0.071029 18 O -0.643945 19 O -0.672911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2209 Y= 0.0014 Z= -1.9539 Tot= 3.7672 N-N= 3.377189766378D+02 E-N=-6.035368845887D+02 KE=-3.434138574405D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.012 83.327 -27.279 -0.003 56.619 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074930 -0.000053140 0.000045640 2 6 0.000053677 0.000009559 -0.000021099 3 6 0.000009772 0.000009072 -0.000004070 4 6 0.000004153 0.000008425 -0.000013546 5 6 0.000015843 -0.000001490 -0.000005790 6 6 -0.000023073 -0.000005588 -0.000011779 7 1 0.000002438 0.000001495 0.000004151 8 1 0.000002517 0.000001104 0.000004296 9 1 -0.000001087 -0.000001022 -0.000004267 10 1 0.000003155 -0.000001912 0.000009521 11 16 0.000002901 -0.000001446 -0.000036603 12 6 -0.000046168 -0.000049663 0.000036388 13 1 -0.000007214 0.000000775 -0.000004318 14 1 -0.000005207 0.000027296 0.000018612 15 6 0.000064030 0.000039988 -0.000023307 16 1 0.000004353 0.000012091 -0.000004202 17 1 0.000000758 0.000001827 0.000008550 18 8 -0.000006922 0.000000292 0.000003819 19 8 0.000001005 0.000002336 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074930 RMS 0.000023173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 15 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2445 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 -0.701777 0.727465 -0.663755 2 6 0 -0.701577 -0.726797 -0.664160 3 6 0 -1.843564 -1.412997 -0.080997 4 6 0 -2.896215 -0.723226 0.426090 5 6 0 -2.896374 0.722392 0.426701 6 6 0 -1.843956 1.412850 -0.079943 7 1 0 -1.826065 -2.502610 -0.081700 8 1 0 -3.761948 -1.232939 0.847657 9 1 0 -3.762092 1.231548 0.848974 10 1 0 -1.826816 2.502471 -0.079879 11 16 0 1.758628 -0.000054 0.341631 12 6 0 0.454517 -1.403568 -0.999147 13 1 0 0.573230 -2.454294 -0.759502 14 1 0 1.126002 -1.094235 -1.795532 15 6 0 0.453817 1.404943 -0.998355 16 1 0 1.125809 1.095599 -1.794301 17 1 0 0.572100 2.455649 -0.758592 18 8 0 1.378526 -0.000851 1.716125 19 8 0 3.080092 0.000085 -0.198081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454262 0.000000 3 C 2.494968 1.454333 0.000000 4 C 2.847424 2.450529 1.356832 0.000000 5 C 2.450587 2.847325 2.434349 1.445618 0.000000 6 C 1.454361 2.494880 2.825847 2.434366 1.356835 7 H 3.469322 2.181111 1.089753 2.137587 3.435793 8 H 3.936013 3.450745 2.138928 1.089504 2.179390 9 H 3.450795 3.935917 3.396942 2.179384 1.089506 10 H 2.181117 3.469253 3.915504 3.435803 2.137582 11 S 2.755662 2.755426 3.892404 4.711440 4.711497 12 C 2.447612 1.380865 2.474726 3.704264 4.216778 13 H 3.429052 2.149063 2.717639 4.054538 4.851450 14 H 2.817851 2.180609 3.443771 4.609932 4.941453 15 C 1.380699 2.447638 3.749705 4.216735 3.704111 16 H 2.180304 2.817390 4.248016 4.941147 4.609782 17 H 2.149040 3.429158 4.610964 4.851589 4.054554 18 O 3.243753 3.243391 3.950401 4.523210 4.523325 19 O 3.879235 3.878996 5.123758 6.052191 6.052291 6 7 8 9 10 6 C 0.000000 7 H 3.915501 0.000000 8 H 3.396959 2.494676 0.000000 9 H 2.138926 4.307934 2.464487 0.000000 10 H 1.089756 5.005082 4.307940 2.494656 0.000000 11 S 3.892638 4.392268 5.679157 5.679136 4.392688 12 C 3.749684 2.692705 4.606341 5.304638 4.615916 13 H 4.610791 2.493666 4.782095 5.913345 5.549021 14 H 4.248455 3.692619 5.558573 6.024628 4.959727 15 C 2.474531 4.615960 5.304606 4.606146 2.692481 16 H 3.443716 4.959201 6.024301 5.558504 3.692767 17 H 2.717595 5.549207 5.913517 4.782041 2.493520 18 O 3.950798 4.445265 5.356935 5.356932 4.445950 19 O 5.124072 5.508848 7.030464 7.030527 5.509415 11 12 13 14 15 11 S 0.000000 12 C 2.338427 0.000000 13 H 2.939550 1.084227 0.000000 14 H 2.482924 1.086649 1.796851 0.000000 15 C 2.339254 2.808511 3.868465 2.707991 0.000000 16 H 2.482563 2.707164 3.738702 2.189835 1.086645 17 H 2.940886 3.868494 4.909943 3.739482 1.084187 18 O 1.426083 3.192822 3.577236 3.686596 3.193705 19 O 1.427430 3.083114 3.552960 2.750974 3.084054 16 17 18 19 16 H 0.000000 17 H 1.796948 0.000000 18 O 3.686348 3.578957 0.000000 19 O 2.750872 3.554433 2.561154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0204638 0.7030967 0.6562586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0100486004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 1.311143 4.860337 -1.314414 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) = 0.369878101486E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.06D-05 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=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124010 -0.001027051 0.000685096 2 6 -0.000996288 0.000982485 0.000618912 3 6 0.000533121 0.000149033 -0.000498236 4 6 -0.000227783 0.000536492 -0.000016213 5 6 -0.000215862 -0.000529648 -0.000008932 6 6 0.000500686 -0.000145059 -0.000505437 7 1 0.000020693 0.000018167 -0.000011314 8 1 0.000017531 -0.000003535 -0.000000123 9 1 0.000013881 0.000003633 -0.000008764 10 1 0.000021433 -0.000018580 -0.000005964 11 16 -0.005029158 -0.000001474 -0.005442151 12 6 0.003513031 0.001956658 0.002817702 13 1 0.000213966 0.000203348 0.000290374 14 1 -0.000368945 -0.000185499 -0.000109050 15 6 0.003622112 -0.001966627 0.002754907 16 1 -0.000359305 0.000224397 -0.000132481 17 1 0.000222262 -0.000201108 0.000303245 18 8 0.000309391 0.000001425 -0.001237181 19 8 -0.000666755 0.000002941 0.000505612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442151 RMS 0.001411325 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 = 0.000004822 at pt 43 Maximum DWI gradient std dev = 0.054866330 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.24436 # 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 -0.704751 0.724121 -0.661446 2 6 0 -0.704510 -0.723473 -0.661901 3 6 0 -1.842075 -1.412222 -0.082708 4 6 0 -2.896820 -0.721599 0.425889 5 6 0 -2.897004 0.720769 0.426492 6 6 0 -1.842507 1.412091 -0.081658 7 1 0 -1.825014 -2.501668 -0.082534 8 1 0 -3.761221 -1.233383 0.847565 9 1 0 -3.761491 1.231977 0.848692 10 1 0 -1.825767 2.501541 -0.080654 11 16 0 1.750687 -0.000045 0.333063 12 6 0 0.467568 -1.394860 -0.986854 13 1 0 0.584906 -2.444906 -0.743010 14 1 0 1.115235 -1.099465 -1.808268 15 6 0 0.466979 1.396160 -0.986101 16 1 0 1.115009 1.101313 -1.807416 17 1 0 0.583972 2.446097 -0.741661 18 8 0 1.379541 -0.000841 1.712343 19 8 0 3.078098 0.000096 -0.196491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447593 0.000000 3 C 2.488454 1.450480 0.000000 4 C 2.842107 2.447349 1.359455 0.000000 5 C 2.447364 2.842087 2.433476 1.442368 0.000000 6 C 1.450498 2.488443 2.824312 2.433478 1.359451 7 H 3.463501 2.180178 1.089580 2.139138 3.434002 8 H 3.930769 3.447025 2.140214 1.089460 2.177816 9 H 3.447041 3.930751 3.397565 2.177814 1.089460 10 H 2.180188 3.463492 3.913797 3.434003 2.139134 11 S 2.746386 2.746141 3.882659 4.704102 4.704182 12 C 2.443420 1.389289 2.480369 3.710557 4.218267 13 H 3.422367 2.152326 2.718947 4.056912 4.849013 14 H 2.820109 2.183346 3.438176 4.607692 4.940189 15 C 1.389240 2.443426 3.746312 4.218265 3.710518 16 H 2.183357 2.820052 4.246977 4.940185 4.607755 17 H 2.152311 3.422384 4.605056 4.849060 4.056911 18 O 3.241097 3.240755 3.948798 4.523463 4.523601 19 O 3.879476 3.879211 5.120125 6.050442 6.050563 6 7 8 9 10 6 C 0.000000 7 H 3.913798 0.000000 8 H 3.397566 2.494500 0.000000 9 H 2.140208 4.307810 2.465360 0.000000 10 H 1.089580 5.003210 4.307811 2.494495 0.000000 11 S 3.882932 4.383660 5.671593 5.671671 4.384075 12 C 3.746304 2.701620 4.612356 5.306075 4.611131 13 H 4.605013 2.499433 4.783988 5.911357 5.542328 14 H 4.247038 3.686380 5.554387 6.023081 4.959979 15 C 2.480321 4.611152 5.306081 4.612307 2.701552 16 H 3.438273 4.959881 6.023068 5.554478 3.686531 17 H 2.718928 5.542385 5.911422 4.783968 2.499369 18 O 3.949228 4.443522 5.356719 5.356859 4.444182 19 O 5.120475 5.505662 7.027646 7.027795 5.506227 11 12 13 14 15 11 S 0.000000 12 C 2.309562 0.000000 13 H 2.914502 1.084355 0.000000 14 H 2.489542 1.086946 1.796173 0.000000 15 C 2.310301 2.791020 3.850557 2.706352 0.000000 16 H 2.489724 2.706174 3.740272 2.200778 1.086939 17 H 2.915453 3.850534 4.891003 3.740441 1.084346 18 O 1.428343 3.171852 3.554386 3.697504 3.172693 19 O 1.429142 3.063566 3.534505 2.767614 3.064379 16 17 18 19 16 H 0.000000 17 H 1.796185 0.000000 18 O 3.697760 3.555639 0.000000 19 O 2.767937 3.535646 2.555141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0357588 0.7048133 0.6576667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2851224216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000057 0.000003 0.000054 Rot= 1.000000 -0.000002 -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) = 0.263212585361E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.83D-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=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-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=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110640 -0.001981559 0.001458337 2 6 -0.002108142 0.001977073 0.001453645 3 6 0.001059158 0.000387521 -0.001120185 4 6 -0.000486500 0.001131552 -0.000039684 5 6 -0.000489225 -0.001131387 -0.000045032 6 6 0.001058414 -0.000386367 -0.001120231 7 1 0.000046453 0.000042891 -0.000038238 8 1 0.000036278 -0.000017630 -0.000003787 9 1 0.000035302 0.000017587 -0.000005456 10 1 0.000046412 -0.000042846 -0.000038266 11 16 -0.011924651 0.000004541 -0.012803778 12 6 0.007999219 0.004953546 0.006727630 13 1 0.000534476 0.000451232 0.000726934 14 1 -0.000710867 -0.000392668 -0.000450195 15 6 0.008016556 -0.004963389 0.006721645 16 1 -0.000715703 0.000396036 -0.000446262 17 1 0.000537214 -0.000454598 0.000729259 18 8 0.000747402 0.000004832 -0.002880207 19 8 -0.001571157 0.000003634 0.001173868 ------------------------------------------------------------------- Cartesian Forces: Max 0.012803778 RMS 0.003296880 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 = 0.025418873 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.48868 # 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 -0.708152 0.720757 -0.658941 2 6 0 -0.707913 -0.720114 -0.659400 3 6 0 -1.840428 -1.411488 -0.084609 4 6 0 -2.897583 -0.719719 0.425779 5 6 0 -2.897771 0.718889 0.426374 6 6 0 -1.840861 1.411358 -0.083561 7 1 0 -1.824061 -2.500757 -0.083299 8 1 0 -3.760462 -1.233849 0.847575 9 1 0 -3.760746 1.232442 0.848676 10 1 0 -1.824814 2.500631 -0.081421 11 16 0 1.742924 -0.000043 0.324726 12 6 0 0.481105 -1.386115 -0.974867 13 1 0 0.595755 -2.435909 -0.727925 14 1 0 1.103165 -1.106267 -1.821519 15 6 0 0.480529 1.387401 -0.974116 16 1 0 1.102927 1.108131 -1.820680 17 1 0 0.594865 2.437063 -0.726528 18 8 0 1.380496 -0.000835 1.708653 19 8 0 3.076057 0.000100 -0.194987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440871 0.000000 3 C 2.481607 1.446019 0.000000 4 C 2.836406 2.443823 1.362577 0.000000 5 C 2.443838 2.836390 2.432608 1.438608 0.000000 6 C 1.446037 2.481600 2.822846 2.432608 1.362573 7 H 3.457567 2.179075 1.089393 2.140960 3.432017 8 H 3.925133 3.442812 2.141741 1.089404 2.175967 9 H 3.442828 3.925119 3.398383 2.175965 1.089405 10 H 2.179086 3.457561 3.912151 3.432017 2.140957 11 S 2.737687 2.737446 3.873002 4.697069 4.697153 12 C 2.439887 1.398871 2.486507 3.717718 4.220345 13 H 3.416060 2.155968 2.719978 4.059526 4.846635 14 H 2.823202 2.186238 3.431436 4.604970 4.938796 15 C 1.398825 2.439889 3.743239 4.220344 3.717686 16 H 2.186253 2.823153 4.245675 4.938795 4.605034 17 H 2.155952 3.416066 4.599354 4.846677 4.059533 18 O 3.238617 3.238284 3.947161 4.523773 4.523914 19 O 3.880056 3.879796 5.116306 6.048790 6.048914 6 7 8 9 10 6 C 0.000000 7 H 3.912152 0.000000 8 H 3.398382 2.494240 0.000000 9 H 2.141737 4.307679 2.466290 0.000000 10 H 1.089393 5.001389 4.307680 2.494237 0.000000 11 S 3.873276 4.375321 5.664178 5.664268 4.375738 12 C 3.743235 2.711292 4.619022 5.308055 4.606767 13 H 4.599322 2.505046 4.785789 5.909447 5.535932 14 H 4.245730 3.678948 5.549343 6.021390 4.960919 15 C 2.486466 4.606784 5.308061 4.618983 2.711235 16 H 3.431533 4.960829 6.021379 5.549435 3.679096 17 H 2.719970 5.535975 5.909507 4.785784 2.505005 18 O 3.947588 4.441833 5.356419 5.356575 4.442489 19 O 5.116653 5.502537 7.024781 7.024939 5.503098 11 12 13 14 15 11 S 0.000000 12 C 2.280861 0.000000 13 H 2.890936 1.084523 0.000000 14 H 2.497878 1.087241 1.794814 0.000000 15 C 2.281585 2.773516 3.832960 2.706316 0.000000 16 H 2.498083 2.706165 3.743201 2.214399 1.087217 17 H 2.891827 3.832924 4.872972 3.743336 1.084511 18 O 1.430597 3.151061 3.533031 3.709583 3.151886 19 O 1.430854 3.043613 3.517109 2.786029 3.044406 16 17 18 19 16 H 0.000000 17 H 1.794813 0.000000 18 O 3.709857 3.534214 0.000000 19 O 2.786369 3.518187 2.549269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508895 0.7064491 0.6590308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5496311757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000010 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) = 0.602155758031E-03 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.80D-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=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-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 -0.003433913 -0.003032649 0.002548459 2 6 -0.003436723 0.003028331 0.002546498 3 6 0.001729951 0.000673222 -0.001964600 4 6 -0.000846530 0.001957415 -0.000066272 5 6 -0.000848538 -0.001957607 -0.000072407 6 6 0.001730597 -0.000671691 -0.001964607 7 1 0.000078093 0.000073309 -0.000056547 8 1 0.000066663 -0.000036181 0.000007017 9 1 0.000065909 0.000036171 0.000005630 10 1 0.000078076 -0.000073288 -0.000056869 11 16 -0.019861000 0.000004912 -0.021339900 12 6 0.013401705 0.008522072 0.011370669 13 1 0.000857576 0.000734154 0.001166346 14 1 -0.001153779 -0.000667054 -0.000857875 15 6 0.013410894 -0.008533125 0.011368818 16 1 -0.001154567 0.000666799 -0.000858530 17 1 0.000860294 -0.000736340 0.001168554 18 8 0.001178163 0.000007057 -0.004818639 19 8 -0.002722871 0.000004492 0.001874255 ------------------------------------------------------------------- Cartesian Forces: Max 0.021339900 RMS 0.005521642 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 = 0.000003310 at pt 70 Maximum DWI gradient std dev = 0.010973993 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 0.73305 # 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 -0.711685 0.717649 -0.656241 2 6 0 -0.711448 -0.717010 -0.656701 3 6 0 -1.838682 -1.410789 -0.086663 4 6 0 -2.898453 -0.717677 0.425697 5 6 0 -2.898642 0.716847 0.426287 6 6 0 -1.839114 1.410662 -0.085614 7 1 0 -1.823154 -2.499882 -0.083935 8 1 0 -3.759623 -1.234346 0.847730 9 1 0 -3.759914 1.232939 0.848817 10 1 0 -1.823908 2.499756 -0.082062 11 16 0 1.735271 -0.000041 0.316494 12 6 0 0.494862 -1.377322 -0.962988 13 1 0 0.606060 -2.427183 -0.713817 14 1 0 1.090362 -1.114013 -1.834225 15 6 0 0.494295 1.378597 -0.962239 16 1 0 1.090119 1.115873 -1.833397 17 1 0 0.605200 2.428314 -0.712397 18 8 0 1.381366 -0.000830 1.704920 19 8 0 3.073918 0.000103 -0.193581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434659 0.000000 3 C 2.474831 1.441155 0.000000 4 C 2.830673 2.440200 1.366028 0.000000 5 C 2.440215 2.830658 2.431763 1.434525 0.000000 6 C 1.441173 2.474825 2.821452 2.431762 1.366024 7 H 3.451869 2.177747 1.089207 2.142953 3.429919 8 H 3.919456 3.438359 2.143417 1.089345 2.173950 9 H 3.438376 3.919443 3.399347 2.173948 1.089345 10 H 2.177758 3.451863 3.910576 3.429919 2.142950 11 S 2.729264 2.729027 3.863403 4.690237 4.690323 12 C 2.436955 1.408903 2.492889 3.725341 4.222736 13 H 3.410239 2.159579 2.720871 4.062329 4.844347 14 H 2.826659 2.188766 3.423645 4.601627 4.937014 15 C 1.408856 2.436953 3.740333 4.222733 3.725310 16 H 2.188784 2.826609 4.244170 4.937015 4.601696 17 H 2.159564 3.410239 4.593780 4.844389 4.062343 18 O 3.236071 3.235744 3.945436 4.524062 4.524205 19 O 3.880685 3.880429 5.112308 6.047143 6.047266 6 7 8 9 10 6 C 0.000000 7 H 3.910577 0.000000 8 H 3.399346 2.493891 0.000000 9 H 2.143413 4.307554 2.467285 0.000000 10 H 1.089206 4.999639 4.307554 2.493889 0.000000 11 S 3.863678 4.367143 5.656817 5.656914 4.367561 12 C 3.740332 2.721410 4.625990 5.310294 4.602658 13 H 4.593753 2.510601 4.787533 5.907626 5.529791 14 H 4.244226 3.670521 5.543439 6.019309 4.962093 15 C 2.492849 4.602672 5.310299 4.625953 2.721355 16 H 3.423748 4.962002 6.019299 5.543537 3.670676 17 H 2.720872 5.529827 5.907686 4.787539 2.510576 18 O 3.945861 4.440069 5.355942 5.356105 4.440722 19 O 5.112653 5.499388 7.021786 7.021947 5.499945 11 12 13 14 15 11 S 0.000000 12 C 2.252241 0.000000 13 H 2.868392 1.084739 0.000000 14 H 2.506478 1.087661 1.792841 0.000000 15 C 2.252959 2.755919 3.815516 2.707168 0.000000 16 H 2.506695 2.707021 3.747134 2.229886 1.087633 17 H 2.869249 3.815473 4.855497 3.747260 1.084724 18 O 1.432821 3.130232 3.512631 3.721479 3.131046 19 O 1.432534 3.023378 3.500384 2.804899 3.024159 16 17 18 19 16 H 0.000000 17 H 1.792844 0.000000 18 O 3.721765 3.513773 0.000000 19 O 2.805244 3.501421 2.543431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0660197 0.7080557 0.6603660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8115714763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.247680104087E-02 A.U. after 15 cycles NFock= 14 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=1.43D-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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004653005 -0.003725884 0.003782498 2 6 -0.004655916 0.003720027 0.003781150 3 6 0.002408975 0.000910090 -0.002885983 4 6 -0.001254341 0.002833111 -0.000107625 5 6 -0.001255727 -0.002833515 -0.000114221 6 6 0.002410110 -0.000908017 -0.002886228 7 1 0.000104757 0.000098956 -0.000067558 8 1 0.000101103 -0.000058397 0.000024789 9 1 0.000100420 0.000058398 0.000023475 10 1 0.000104766 -0.000098938 -0.000067979 11 16 -0.027742827 0.000006289 -0.029928798 12 6 0.018859940 0.012188236 0.016084219 13 1 0.001173129 0.001010415 0.001579564 14 1 -0.001600824 -0.000979282 -0.001201871 15 6 0.018870298 -0.012202006 0.016080412 16 1 -0.001601529 0.000978679 -0.001202914 17 1 0.001176248 -0.001012924 0.001581743 18 8 0.001500844 0.000009321 -0.006952144 19 8 -0.004046421 0.000005440 0.002477472 ------------------------------------------------------------------- Cartesian Forces: Max 0.029928798 RMS 0.007761385 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 = 0.000002998 at pt 13 Maximum DWI gradient std dev = 0.007487406 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 0.97744 # 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 -0.715062 0.715013 -0.653380 2 6 0 -0.714828 -0.714379 -0.653841 3 6 0 -1.836925 -1.410145 -0.088813 4 6 0 -2.899386 -0.715580 0.425603 5 6 0 -2.899575 0.714749 0.426188 6 6 0 -1.837357 1.410019 -0.087764 7 1 0 -1.822310 -2.499069 -0.084475 8 1 0 -3.758723 -1.234888 0.847990 9 1 0 -3.759020 1.233481 0.849068 10 1 0 -1.823063 2.498943 -0.082605 11 16 0 1.727658 -0.000039 0.308261 12 6 0 0.508656 -1.368387 -0.951073 13 1 0 0.616227 -2.418518 -0.700136 14 1 0 1.077331 -1.122341 -1.845751 15 6 0 0.508096 1.369651 -0.950327 16 1 0 1.077083 1.124196 -1.844933 17 1 0 0.615392 2.419628 -0.698699 18 8 0 1.382142 -0.000825 1.701028 19 8 0 3.071630 0.000106 -0.192266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429393 0.000000 3 C 2.468524 1.436123 0.000000 4 C 2.825256 2.436698 1.369623 0.000000 5 C 2.436712 2.825242 2.430972 1.430329 0.000000 6 C 1.436141 2.468518 2.820164 2.430971 1.369619 7 H 3.446734 2.176192 1.089031 2.145019 3.427814 8 H 3.914090 3.433908 2.145139 1.089290 2.171897 9 H 3.433925 3.914077 3.400415 2.171895 1.089291 10 H 2.176202 3.446728 3.909118 3.427813 2.145017 11 S 2.720833 2.720599 3.853871 4.683514 4.683601 12 C 2.434474 1.418797 2.499397 3.733114 4.225203 13 H 3.404928 2.162854 2.721854 4.065319 4.842193 14 H 2.830246 2.190643 3.415048 4.597693 4.934814 15 C 1.418747 2.434467 3.737459 4.225199 3.733084 16 H 2.190665 2.830195 4.242439 4.934817 4.597766 17 H 2.162839 3.404923 4.588354 4.842236 4.065339 18 O 3.233253 3.232932 3.943616 4.524275 4.524419 19 O 3.881076 3.880825 5.108172 6.045411 6.045535 6 7 8 9 10 6 C 0.000000 7 H 3.909119 0.000000 8 H 3.400414 2.493460 0.000000 9 H 2.145136 4.307468 2.468369 0.000000 10 H 1.089030 4.998013 4.307468 2.493459 0.000000 11 S 3.854144 4.359089 5.649472 5.649573 4.359508 12 C 3.737461 2.731819 4.633030 5.312558 4.598629 13 H 4.588330 2.516344 4.789349 5.905922 5.523849 14 H 4.242496 3.661337 5.536816 6.016829 4.963332 15 C 2.499358 4.598640 5.312562 4.632995 2.731765 16 H 3.415157 4.963239 6.016821 5.536919 3.661499 17 H 2.721862 5.523880 5.905982 4.789364 2.516332 18 O 3.944037 4.438216 5.355285 5.355454 4.438866 19 O 5.108515 5.496193 7.018623 7.018786 5.496747 11 12 13 14 15 11 S 0.000000 12 C 2.223570 0.000000 13 H 2.846258 1.085042 0.000000 14 H 2.514409 1.088292 1.790286 0.000000 15 C 2.224282 2.738038 3.797962 2.708475 0.000000 16 H 2.514637 2.708333 3.751503 2.246537 1.088262 17 H 2.847086 3.797913 4.838147 3.751621 1.085026 18 O 1.434985 3.109155 3.492486 3.732338 3.109959 19 O 1.434151 3.002898 3.483774 2.823318 3.003668 16 17 18 19 16 H 0.000000 17 H 1.790295 0.000000 18 O 3.732636 3.493593 0.000000 19 O 2.823668 3.484776 2.537505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0813062 0.7096760 0.6616885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0777436581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000024 0.000000 0.000033 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) = -0.653036188203E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.05D-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=5.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005333600 -0.003810534 0.004963530 2 6 -0.005336075 0.003803372 0.004962418 3 6 0.002922841 0.001035255 -0.003701547 4 6 -0.001618207 0.003530520 -0.000194075 5 6 -0.001619147 -0.003531095 -0.000200987 6 6 0.002924333 -0.001032742 -0.003702077 7 1 0.000119431 0.000112726 -0.000073071 8 1 0.000132661 -0.000081207 0.000043242 9 1 0.000132016 0.000081212 0.000041987 10 1 0.000119465 -0.000112725 -0.000073558 11 16 -0.034574943 0.000008590 -0.037570903 12 6 0.023426718 0.015497655 0.020283952 13 1 0.001468030 0.001257681 0.001947725 14 1 -0.001949912 -0.001257621 -0.001362339 15 6 0.023440059 -0.015515434 0.020279238 16 1 -0.001950940 0.001256975 -0.001363709 17 1 0.001471602 -0.001260641 0.001949967 18 8 0.001649802 0.000011569 -0.009129138 19 8 -0.005424135 0.000006445 0.002899345 ------------------------------------------------------------------- Cartesian Forces: Max 0.037570903 RMS 0.009710259 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 = 0.000005123 at pt 27 Maximum DWI gradient std dev = 0.005917811 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 = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 1.22182 # 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 -0.718077 0.712938 -0.650382 2 6 0 -0.717844 -0.712308 -0.650844 3 6 0 -1.835230 -1.409574 -0.091007 4 6 0 -2.900344 -0.713516 0.425464 5 6 0 -2.900534 0.712685 0.426046 6 6 0 -1.835660 1.409450 -0.089958 7 1 0 -1.821549 -2.498343 -0.084955 8 1 0 -3.757786 -1.235478 0.848315 9 1 0 -3.758086 1.234071 0.849385 10 1 0 -1.822302 2.498217 -0.083088 11 16 0 1.720040 -0.000037 0.299951 12 6 0 0.522344 -1.359261 -0.939030 13 1 0 0.626552 -2.409769 -0.686474 14 1 0 1.064527 -1.130949 -1.855631 15 6 0 0.521792 1.360515 -0.938287 16 1 0 1.064272 1.132801 -1.854824 17 1 0 0.625742 2.410859 -0.685022 18 8 0 1.382814 -0.000819 1.696889 19 8 0 3.069156 0.000109 -0.191035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425246 0.000000 3 C 2.462923 1.431135 0.000000 4 C 2.820373 2.433464 1.373211 0.000000 5 C 2.433478 2.820360 2.430267 1.426201 0.000000 6 C 1.431152 2.462917 2.819024 2.430266 1.373207 7 H 3.442337 2.174470 1.088872 2.147076 3.425789 8 H 3.909252 3.429640 2.146825 1.089245 2.169915 9 H 3.429656 3.909239 3.401554 2.169913 1.089245 10 H 2.174479 3.442331 3.907821 3.425789 2.147074 11 S 2.712173 2.711940 3.844423 4.676832 4.676920 12 C 2.432277 1.428169 2.505958 3.740805 4.227586 13 H 3.400092 2.165651 2.723112 4.068498 4.840223 14 H 2.833765 2.191716 3.405895 4.593240 4.932215 15 C 1.428118 2.432266 3.734545 4.227581 3.740776 16 H 2.191742 2.833713 4.240499 4.932219 4.593316 17 H 2.165637 3.400083 4.583115 4.840267 4.068524 18 O 3.229997 3.229680 3.941696 4.524368 4.524512 19 O 3.881013 3.880765 5.103941 6.043531 6.043654 6 7 8 9 10 6 C 0.000000 7 H 3.907821 0.000000 8 H 3.401553 2.492957 0.000000 9 H 2.146822 4.307445 2.469549 0.000000 10 H 1.088871 4.996561 4.307446 2.492956 0.000000 11 S 3.844696 4.351154 5.642127 5.642231 4.351573 12 C 3.734550 2.742405 4.639982 5.314686 4.594578 13 H 4.583094 2.522473 4.791342 5.904362 5.518088 14 H 4.240556 3.651643 5.529643 6.013986 4.964529 15 C 2.505920 4.594585 5.314688 4.639948 2.742355 16 H 3.406008 4.964434 6.013979 5.529751 3.651811 17 H 2.723127 5.518114 5.904423 4.791366 2.522475 18 O 3.942114 4.436275 5.354459 5.354631 4.436922 19 O 5.104281 5.492952 7.015274 7.015439 5.493502 11 12 13 14 15 11 S 0.000000 12 C 2.194775 0.000000 13 H 2.824103 1.085454 0.000000 14 H 2.520951 1.089150 1.787213 0.000000 15 C 2.195480 2.719777 3.780136 2.709885 0.000000 16 H 2.521192 2.709749 3.755854 2.263750 1.089119 17 H 2.824904 3.780082 4.820628 3.755964 1.085435 18 O 1.437066 3.087692 3.472088 3.741511 3.088486 19 O 1.435681 2.982221 3.466885 2.840548 2.982978 16 17 18 19 16 H 0.000000 17 H 1.787226 0.000000 18 O 3.741822 3.473162 0.000000 19 O 2.840906 3.467854 2.531404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0968682 0.7113406 0.6630098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3530538966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113720930837E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=5.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 -0.005329833 -0.003363170 0.005976038 2 6 -0.005331776 0.003355090 0.005974837 3 6 0.003190352 0.001030644 -0.004303020 4 6 -0.001879898 0.003931307 -0.000340284 5 6 -0.001880527 -0.003931981 -0.000347312 6 6 0.003192107 -0.001027881 -0.004303843 7 1 0.000120233 0.000112923 -0.000076377 8 1 0.000156571 -0.000101758 0.000057191 9 1 0.000155954 0.000101768 0.000055998 10 1 0.000120296 -0.000112949 -0.000076902 11 16 -0.039868450 0.000011633 -0.043751710 12 6 0.026648955 0.018179643 0.023673448 13 1 0.001730188 0.001462972 0.002263061 14 1 -0.002144595 -0.001458549 -0.001315957 15 6 0.026666327 -0.018202395 0.023669243 16 1 -0.002146049 0.001457939 -0.001317529 17 1 0.001734194 -0.001466415 0.002265394 18 8 0.001612741 0.000013711 -0.011218165 19 8 -0.006746788 0.000007469 0.003115887 ------------------------------------------------------------------- Cartesian Forces: Max 0.043751710 RMS 0.011221305 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 = 0.000005484 at pt 28 Maximum DWI gradient std dev = 0.004697517 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.46621 # 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 -0.720615 0.711405 -0.647255 2 6 0 -0.720383 -0.710779 -0.647717 3 6 0 -1.833640 -1.409094 -0.093206 4 6 0 -2.901302 -0.711548 0.425255 5 6 0 -2.901492 0.710717 0.425833 6 6 0 -1.834069 1.408971 -0.092158 7 1 0 -1.820895 -2.497724 -0.085406 8 1 0 -3.756834 -1.236112 0.848666 9 1 0 -3.757138 1.234705 0.849729 10 1 0 -1.821647 2.497598 -0.083542 11 16 0 1.712401 -0.000035 0.291525 12 6 0 0.535830 -1.349953 -0.926814 13 1 0 0.637198 -2.400870 -0.672576 14 1 0 1.052321 -1.139614 -1.863589 15 6 0 0.535288 1.351194 -0.926073 16 1 0 1.052057 1.141462 -1.862792 17 1 0 0.636412 2.401938 -0.671110 18 8 0 1.383371 -0.000814 1.692449 19 8 0 3.066479 0.000112 -0.189889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422184 0.000000 3 C 2.458111 1.426348 0.000000 4 C 2.816109 2.430572 1.376690 0.000000 5 C 2.430585 2.816097 2.429673 1.422266 0.000000 6 C 1.426363 2.458106 2.818065 2.429672 1.376686 7 H 3.438721 2.172670 1.088733 2.149064 3.423909 8 H 3.905027 3.425664 2.148424 1.089210 2.168073 9 H 3.425680 3.905015 3.402741 2.168072 1.089211 10 H 2.172678 3.438715 3.906722 3.423909 2.149063 11 S 2.703150 2.702918 3.835084 4.670159 4.670248 12 C 2.430227 1.436840 2.512526 3.748270 4.229799 13 H 3.395666 2.167959 2.724762 4.071857 4.838471 14 H 2.837083 2.191967 3.396416 4.588374 4.929281 15 C 1.436788 2.430211 3.731578 4.229792 3.748242 16 H 2.191995 2.837031 4.238397 4.929285 4.588452 17 H 2.167947 3.395651 4.578110 4.838516 4.071889 18 O 3.226179 3.225866 3.939667 4.524307 4.524450 19 O 3.880361 3.880115 5.099644 6.041463 6.041585 6 7 8 9 10 6 C 0.000000 7 H 3.906723 0.000000 8 H 3.402740 2.492392 0.000000 9 H 2.148422 4.307498 2.470817 0.000000 10 H 1.088732 4.995323 4.307499 2.492392 0.000000 11 S 3.835356 4.343352 5.634787 5.634894 4.343770 12 C 3.731586 2.753089 4.646747 5.316591 4.590474 13 H 4.578092 2.529104 4.793574 5.902965 5.512519 14 H 4.238454 3.641671 5.522102 6.010855 4.965639 15 C 2.512490 4.590478 5.316593 4.646715 2.753043 16 H 3.396532 4.965544 6.010848 5.522212 3.641842 17 H 2.724784 5.512540 5.903028 4.793607 2.529119 18 O 3.940081 4.434258 5.353470 5.353646 4.434902 19 O 5.099981 5.489674 7.011737 7.011902 5.490221 11 12 13 14 15 11 S 0.000000 12 C 2.165859 0.000000 13 H 2.801706 1.085974 0.000000 14 H 2.525641 1.090207 1.783706 0.000000 15 C 2.166554 2.701147 3.761998 2.711159 0.000000 16 H 2.525896 2.711031 3.759898 2.281076 1.090175 17 H 2.802480 3.761939 4.802808 3.759997 1.085954 18 O 1.439045 3.065786 3.451142 3.748582 3.066566 19 O 1.437111 2.961404 3.449508 2.856060 2.962147 16 17 18 19 16 H 0.000000 17 H 1.783723 0.000000 18 O 3.748907 3.452184 0.000000 19 O 2.856428 3.450444 2.525084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127740 0.7130670 0.6643356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6403007028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167832167265E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004750677 -0.002624486 0.006798679 2 6 -0.004752259 0.002615792 0.006797172 3 6 0.003229620 0.000913204 -0.004670751 4 6 -0.002026728 0.004037914 -0.000543290 5 6 -0.002027176 -0.004038570 -0.000550245 6 6 0.003231568 -0.000910413 -0.004671824 7 1 0.000109248 0.000101764 -0.000080451 8 1 0.000171312 -0.000118035 0.000063677 9 1 0.000170740 0.000118044 0.000062543 10 1 0.000109340 -0.000101805 -0.000080989 11 16 -0.043561110 0.000015281 -0.048366083 12 6 0.028531615 0.020131779 0.026199066 13 1 0.001949760 0.001619514 0.002524303 14 1 -0.002180772 -0.001574379 -0.001105699 15 6 0.028553545 -0.020160099 0.026196677 16 1 -0.002182593 0.001573785 -0.001107300 17 1 0.001954153 -0.001623426 0.002526754 18 8 0.001407690 0.000015672 -0.013128497 19 8 -0.007937276 0.000008464 0.003136259 ------------------------------------------------------------------- Cartesian Forces: Max 0.048366083 RMS 0.012282767 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003791274 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.71059 # 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 -0.722622 0.710348 -0.643993 2 6 0 -0.722391 -0.709726 -0.644456 3 6 0 -1.832175 -1.408717 -0.095385 4 6 0 -2.902242 -0.709716 0.424955 5 6 0 -2.902432 0.708884 0.425530 6 6 0 -1.832604 1.408595 -0.094338 7 1 0 -1.820360 -2.497225 -0.085858 8 1 0 -3.755887 -1.236780 0.849008 9 1 0 -3.756194 1.235373 0.850065 10 1 0 -1.821113 2.497099 -0.083997 11 16 0 1.704740 -0.000032 0.282970 12 6 0 0.549051 -1.340502 -0.914410 13 1 0 0.648231 -2.391809 -0.658284 14 1 0 1.041002 -1.148187 -1.869503 15 6 0 0.548520 1.341730 -0.913669 16 1 0 1.040729 1.150032 -1.868715 17 1 0 0.647471 2.392855 -0.656805 18 8 0 1.383798 -0.000808 1.687674 19 8 0 3.063592 0.000115 -0.188840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.454081 1.421861 0.000000 4 C 2.812467 2.428042 1.380000 0.000000 5 C 2.428055 2.812455 2.429205 1.418600 0.000000 6 C 1.421875 2.454075 2.817312 2.429204 1.379996 7 H 3.435850 2.170880 1.088614 2.150950 3.422212 8 H 3.901416 3.422034 2.149909 1.089187 2.166409 9 H 3.422049 3.901405 3.403959 2.166408 1.089188 10 H 2.170888 3.435844 3.905848 3.422211 2.150949 11 S 2.693694 2.693465 3.825875 4.663485 4.663574 12 C 2.428223 1.444756 2.519066 3.755424 4.231803 13 H 3.391581 2.169839 2.726856 4.075378 4.836958 14 H 2.840140 2.191471 3.386816 4.583227 4.926110 15 C 1.444705 2.428201 3.728573 4.231796 3.755398 16 H 2.191500 2.840088 4.236210 4.926114 4.583305 17 H 2.169828 3.391561 4.573378 4.837004 4.075416 18 O 3.221711 3.221401 3.937510 4.524063 4.524206 19 O 3.879048 3.878805 5.095300 6.039187 6.039309 6 7 8 9 10 6 C 0.000000 7 H 3.905849 0.000000 8 H 3.403958 2.491778 0.000000 9 H 2.149907 4.307632 2.472153 0.000000 10 H 1.088613 4.994324 4.307633 2.491779 0.000000 11 S 3.826146 4.335705 5.627468 5.627577 4.336123 12 C 3.728584 2.763805 4.653267 5.318237 4.586332 13 H 4.573363 2.536283 4.796069 5.901740 5.507167 14 H 4.236267 3.631624 5.514372 6.007537 4.966673 15 C 2.519032 4.586332 5.318238 4.653239 2.763764 16 H 3.386932 4.966578 6.007529 5.514482 3.631796 17 H 2.726886 5.507182 5.901803 4.796111 2.536312 18 O 3.937921 4.432171 5.352322 5.352500 4.432811 19 O 5.095634 5.486375 7.008019 7.008186 5.486917 11 12 13 14 15 11 S 0.000000 12 C 2.136867 0.000000 13 H 2.778987 1.086593 0.000000 14 H 2.528230 1.091423 1.779864 0.000000 15 C 2.137549 2.682232 3.743591 2.712165 0.000000 16 H 2.528499 2.712048 3.763487 2.298219 1.091389 17 H 2.779731 3.743529 4.784665 3.763573 1.086571 18 O 1.440901 3.043423 3.429499 3.753331 3.044188 19 O 1.438431 2.940514 3.431567 2.869511 2.941241 16 17 18 19 16 H 0.000000 17 H 1.779885 0.000000 18 O 3.753669 3.430508 0.000000 19 O 2.869890 3.432469 2.518534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1290552 0.7148646 0.6656677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9408149238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000024 0.000000 0.000171 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) = -0.225610282100E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-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=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-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 -0.003796634 -0.001819788 0.007456826 2 6 -0.003798199 0.001810661 0.007454885 3 6 0.003103472 0.000715493 -0.004832921 4 6 -0.002070362 0.003911471 -0.000792056 5 6 -0.002070707 -0.003911999 -0.000798804 6 6 0.003105576 -0.000712849 -0.004834194 7 1 0.000090230 0.000082819 -0.000087322 8 1 0.000177039 -0.000129035 0.000061604 9 1 0.000176516 0.000129047 0.000060524 10 1 0.000090353 -0.000082866 -0.000087855 11 16 -0.045780814 0.000019347 -0.051493573 12 6 0.029279167 0.021343057 0.027918541 13 1 0.002119543 0.001725001 0.002732873 14 1 -0.002083618 -0.001617812 -0.000794309 15 6 0.029305797 -0.021377219 0.027919081 16 1 -0.002085673 0.001617186 -0.000795735 17 1 0.002124261 -0.001729360 0.002735451 18 8 0.001061020 0.000017427 -0.014801113 19 8 -0.008946968 0.000009418 0.002978097 ------------------------------------------------------------------- Cartesian Forces: Max 0.051493573 RMS 0.012939437 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003170128 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.95497 # 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 -0.724088 0.709679 -0.640578 2 6 0 -0.723857 -0.709061 -0.641042 3 6 0 -1.830841 -1.408451 -0.097526 4 6 0 -2.903150 -0.708039 0.424546 5 6 0 -2.903341 0.707207 0.425119 6 6 0 -1.831268 1.408330 -0.096479 7 1 0 -1.819953 -2.496852 -0.086343 8 1 0 -3.754962 -1.237469 0.849305 9 1 0 -3.755271 1.236063 0.850356 10 1 0 -1.820704 2.496725 -0.084485 11 16 0 1.697070 -0.000029 0.274288 12 6 0 0.561965 -1.330974 -0.901815 13 1 0 0.659660 -2.382613 -0.643496 14 1 0 1.030782 -1.156588 -1.873367 15 6 0 0.561446 1.332185 -0.901072 16 1 0 1.030498 1.158430 -1.872587 17 1 0 0.658924 2.383636 -0.642002 18 8 0 1.384077 -0.000802 1.682543 19 8 0 3.060498 0.000118 -0.187904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418741 0.000000 3 C 2.450772 1.417733 0.000000 4 C 2.809400 2.425860 1.383107 0.000000 5 C 2.425873 2.809388 2.428873 1.415246 0.000000 6 C 1.417747 2.450766 2.816782 2.428872 1.383104 7 H 3.433648 2.169173 1.088513 2.152714 3.420719 8 H 3.898376 3.418763 2.151270 1.089173 2.164938 9 H 3.418777 3.898365 3.405197 2.164937 1.089174 10 H 2.169180 3.433642 3.905212 3.420719 2.152713 11 S 2.683779 2.683551 3.816812 4.656811 4.656899 12 C 2.426199 1.451935 2.525550 3.762221 4.233589 13 H 3.387778 2.171382 2.729408 4.079035 4.835690 14 H 2.842937 2.190357 3.377267 4.577929 4.922813 15 C 1.451885 2.426172 3.725562 4.233581 3.762197 16 H 2.190387 2.842884 4.234026 4.922816 4.578006 17 H 2.171372 3.387751 4.568950 4.835737 4.079080 18 O 3.216525 3.216219 3.935202 4.523611 4.523753 19 O 3.877045 3.876805 5.090916 6.036695 6.036816 6 7 8 9 10 6 C 0.000000 7 H 3.905212 0.000000 8 H 3.405196 2.491132 0.000000 9 H 2.151270 4.307843 2.473532 0.000000 10 H 1.088512 4.993578 4.307845 2.491134 0.000000 11 S 3.817082 4.328237 5.620192 5.620303 4.328653 12 C 3.725577 2.774491 4.659508 5.319616 4.582186 13 H 4.568939 2.544003 4.798822 5.900680 5.502058 14 H 4.234084 3.621665 5.506617 6.004145 4.967673 15 C 2.525520 4.582180 5.319617 4.659484 2.774457 16 H 3.377383 4.967578 6.004136 5.506726 3.621836 17 H 2.729446 5.502068 5.900745 4.798873 2.544047 18 O 3.935609 4.430014 5.351014 5.351193 4.430649 19 O 5.091247 5.483063 7.004136 7.004302 5.483601 11 12 13 14 15 11 S 0.000000 12 C 2.107866 0.000000 13 H 2.755950 1.087298 0.000000 14 H 2.528635 1.092755 1.775797 0.000000 15 C 2.108532 2.663160 3.725013 2.712863 0.000000 16 H 2.528916 2.712758 3.766587 2.315018 1.092722 17 H 2.756663 3.724947 4.766249 3.766659 1.087275 18 O 1.442618 3.020618 3.407090 3.755683 3.021365 19 O 1.439638 2.919614 3.413063 2.880712 2.920320 16 17 18 19 16 H 0.000000 17 H 1.775819 0.000000 18 O 3.756033 3.408064 0.000000 19 O 2.881101 3.413930 2.511764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457192 0.7167383 0.6670058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2550037654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285326680062E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-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=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002654548 -0.001091423 0.007984988 2 6 -0.002656464 0.001081943 0.007982497 3 6 0.002877964 0.000472012 -0.004831159 4 6 -0.002029822 0.003624259 -0.001074142 5 6 -0.002030074 -0.003624585 -0.001080628 6 6 0.002880250 -0.000469607 -0.004832603 7 1 0.000066997 0.000059526 -0.000098130 8 1 0.000174903 -0.000134412 0.000050760 9 1 0.000174421 0.000134444 0.000049735 10 1 0.000067155 -0.000059593 -0.000098645 11 16 -0.046696692 0.000023574 -0.053260055 12 6 0.029123126 0.021842002 0.028916483 13 1 0.002235161 0.001779781 0.002891294 14 1 -0.001888327 -0.001608654 -0.000438368 15 6 0.029154300 -0.021881977 0.028920854 16 1 -0.001890437 0.001607934 -0.000439411 17 1 0.002240132 -0.001784559 0.002893989 18 8 0.000598459 0.000018983 -0.016196096 19 8 -0.009746504 0.000010349 0.002658637 ------------------------------------------------------------------- Cartesian Forces: Max 0.053260055 RMS 0.013244652 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002669953 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.19935 # 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 -0.725019 0.709314 -0.636984 2 6 0 -0.724790 -0.708700 -0.637449 3 6 0 -1.829630 -1.408299 -0.099619 4 6 0 -2.904019 -0.706527 0.424013 5 6 0 -2.904209 0.705695 0.424582 6 6 0 -1.830056 1.408179 -0.098573 7 1 0 -1.819672 -2.496607 -0.086891 8 1 0 -3.754072 -1.238167 0.849520 9 1 0 -3.754384 1.236761 0.850566 10 1 0 -1.820422 2.496480 -0.085036 11 16 0 1.689406 -0.000024 0.265488 12 6 0 0.574545 -1.321447 -0.889030 13 1 0 0.671454 -2.373328 -0.628128 14 1 0 1.021797 -1.164801 -1.875253 15 6 0 0.574041 1.322639 -0.888284 16 1 0 1.021503 1.166639 -1.874477 17 1 0 0.670745 2.374324 -0.626619 18 8 0 1.384185 -0.000796 1.677044 19 8 0 3.057202 0.000122 -0.187104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418014 0.000000 3 C 2.448103 1.413991 0.000000 4 C 2.806841 2.423994 1.385996 0.000000 5 C 2.424006 2.806830 2.428678 1.412221 0.000000 6 C 1.414004 2.448097 2.816478 2.428677 1.385994 7 H 3.432025 2.167600 1.088428 2.154349 3.419439 8 H 3.895836 3.415840 2.152508 1.089169 2.163663 9 H 3.415854 3.895825 3.406446 2.163662 1.089170 10 H 2.167606 3.432018 3.904817 3.419439 2.154348 11 S 2.673400 2.673174 3.807907 4.650143 4.650232 12 C 2.424125 1.458431 2.531950 3.768635 4.235163 13 H 3.384212 2.172687 2.732402 4.082797 4.834661 14 H 2.845520 2.188779 3.367908 4.572600 4.919504 15 C 1.458382 2.424091 3.722586 4.235155 3.768615 16 H 2.188807 2.845465 4.231948 4.919504 4.572675 17 H 2.172677 3.384180 4.564848 4.834708 4.082848 18 O 3.210565 3.210262 3.932710 4.522924 4.523065 19 O 3.874345 3.874107 5.086495 6.033985 6.034105 6 7 8 9 10 6 C 0.000000 7 H 3.904817 0.000000 8 H 3.406445 2.490470 0.000000 9 H 2.152507 4.308129 2.474928 0.000000 10 H 1.088428 4.993087 4.308131 2.490473 0.000000 11 S 3.808175 4.320963 5.612981 5.613093 4.321377 12 C 3.722605 2.785085 4.665449 5.320738 4.578082 13 H 4.564841 2.552223 4.801803 5.899773 5.497219 14 H 4.232007 3.611909 5.498973 6.000792 4.968709 15 C 2.531925 4.578071 5.320738 4.665430 2.785061 16 H 3.368021 4.968612 6.000781 5.499080 3.612079 17 H 2.732449 5.497222 5.899838 4.801864 2.552283 18 O 3.933113 4.427781 5.349540 5.349721 4.428411 19 O 5.086822 5.479744 7.000101 7.000268 5.480277 11 12 13 14 15 11 S 0.000000 12 C 2.078938 0.000000 13 H 2.732644 1.088079 0.000000 14 H 2.526891 1.094170 1.771609 0.000000 15 C 2.079584 2.644086 3.706392 2.713291 0.000000 16 H 2.527182 2.713199 3.769256 2.331440 1.094136 17 H 2.733323 3.706324 4.747652 3.769314 1.088054 18 O 1.444179 2.997394 3.383890 3.755669 2.998120 19 O 1.440731 2.898763 3.394048 2.889596 2.899447 16 17 18 19 16 H 0.000000 17 H 1.771633 0.000000 18 O 3.756028 3.384828 0.000000 19 O 2.889994 3.394877 2.504803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1627571 0.7186904 0.6683482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5827121540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000083 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345526606359E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001463795 -0.000504208 0.008410827 2 6 -0.001466407 0.000494344 0.008407691 3 6 0.002605567 0.000212453 -0.004704317 4 6 -0.001923663 0.003239197 -0.001378371 5 6 -0.001923826 -0.003239238 -0.001384581 6 6 0.002608106 -0.000210378 -0.004705900 7 1 0.000042722 0.000034739 -0.000113304 8 1 0.000166238 -0.000134338 0.000031348 9 1 0.000165805 0.000134398 0.000030366 10 1 0.000042918 -0.000034815 -0.000113792 11 16 -0.046461368 0.000027807 -0.053784938 12 6 0.028257485 0.021670871 0.029270449 13 1 0.002294704 0.001785712 0.003002513 14 1 -0.001630052 -0.001566814 -0.000080667 15 6 0.028292858 -0.021716369 0.029279351 16 1 -0.001632021 0.001565921 -0.000081175 17 1 0.002299851 -0.001790859 0.003005324 18 8 0.000043273 0.000020326 -0.017284287 19 8 -0.010318395 0.000011252 0.002193463 ------------------------------------------------------------------- Cartesian Forces: Max 0.053784938 RMS 0.013243664 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284070 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.44373 # 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 -0.725437 0.709175 -0.633177 2 6 0 -0.725208 -0.708567 -0.633643 3 6 0 -1.828530 -1.408259 -0.101660 4 6 0 -2.904839 -0.705180 0.423334 5 6 0 -2.905030 0.704348 0.423901 6 6 0 -1.828955 1.408140 -0.100615 7 1 0 -1.819511 -2.496488 -0.087539 8 1 0 -3.753231 -1.238861 0.849614 9 1 0 -3.753546 1.237455 0.850655 10 1 0 -1.820260 2.496360 -0.085686 11 16 0 1.681770 -0.000019 0.256582 12 6 0 0.586773 -1.312008 -0.876057 13 1 0 0.683565 -2.364011 -0.612096 14 1 0 1.014122 -1.172866 -1.875273 15 6 0 0.586286 1.313179 -0.875307 16 1 0 1.013819 1.174699 -1.874499 17 1 0 0.682884 2.364979 -0.610573 18 8 0 1.384098 -0.000789 1.671167 19 8 0 3.053713 0.000126 -0.186471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445987 1.410635 0.000000 4 C 2.804712 2.422396 1.388662 0.000000 5 C 2.422408 2.804701 2.428615 1.409528 0.000000 6 C 1.410647 2.445981 2.816399 2.428614 1.388660 7 H 3.430888 2.166192 1.088358 2.155856 3.418372 8 H 3.893720 3.413237 2.153624 1.089174 2.162577 9 H 3.413250 3.893708 3.407696 2.162576 1.089175 10 H 2.166198 3.430882 3.904660 3.418372 2.155855 11 S 2.662569 2.662346 3.799168 4.643495 4.643583 12 C 2.421997 1.464310 2.538236 3.774654 4.236540 13 H 3.380859 2.173845 2.735805 4.086622 4.833852 14 H 2.847973 2.186891 3.358836 4.567339 4.916288 15 C 1.464262 2.421957 3.719689 4.236531 3.774639 16 H 2.186917 2.847917 4.230080 4.916285 4.567411 17 H 2.173836 3.380819 4.561087 4.833900 4.086680 18 O 3.203777 3.203478 3.929996 4.521973 4.522113 19 O 3.870952 3.870718 5.082030 6.031058 6.031177 6 7 8 9 10 6 C 0.000000 7 H 3.904661 0.000000 8 H 3.407695 2.489810 0.000000 9 H 2.153624 4.308483 2.476316 0.000000 10 H 1.088357 4.992848 4.308484 2.489813 0.000000 11 S 3.799433 4.313901 5.605859 5.605972 4.314310 12 C 3.719712 2.795524 4.671074 5.321622 4.574075 13 H 4.561084 2.560879 4.804969 5.898995 5.492673 14 H 4.230141 3.602422 5.491541 5.997582 4.969866 15 C 2.538219 4.574057 5.321623 4.671061 2.795511 16 H 3.358947 4.969768 5.997569 5.491645 3.602588 17 H 2.735860 5.492668 5.899061 4.805039 2.560956 18 O 3.930395 4.425457 5.347890 5.348072 4.426082 19 O 5.082354 5.476420 6.995931 6.996098 5.476948 11 12 13 14 15 11 S 0.000000 12 C 2.050172 0.000000 13 H 2.709146 1.088923 0.000000 14 H 2.523119 1.095637 1.767402 0.000000 15 C 2.050792 2.625187 3.687881 2.713558 0.000000 16 H 2.523417 2.713479 3.771631 2.347566 1.095603 17 H 2.709788 3.687811 4.728990 3.771676 1.088898 18 O 1.445566 2.973781 3.359889 3.753383 2.974483 19 O 1.441708 2.878023 3.374596 2.896186 2.878680 16 17 18 19 16 H 0.000000 17 H 1.767426 0.000000 18 O 3.753749 3.360789 0.000000 19 O 2.896590 3.375385 2.497686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1801489 0.7207229 0.6696922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9234445719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404965214560E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317891 -0.000071524 0.008751714 2 6 -0.000321470 0.000061195 0.008747814 3 6 0.002323183 -0.000040209 -0.004483753 4 6 -0.001768380 0.002805349 -0.001694987 5 6 -0.001768414 -0.002805047 -0.001700946 6 6 0.002326097 0.000041905 -0.004485460 7 1 0.000019699 0.000010538 -0.000132720 8 1 0.000152242 -0.000129298 0.000003686 9 1 0.000151857 0.000129403 0.000002736 10 1 0.000019941 -0.000010629 -0.000133178 11 16 -0.045197609 0.000031805 -0.053168609 12 6 0.026828534 0.020874659 0.029042142 13 1 0.002298084 0.001745409 0.003069449 14 1 -0.001339919 -0.001509584 0.000249437 15 6 0.026867594 -0.020925151 0.029056072 16 1 -0.001341568 0.001508450 0.000249573 17 1 0.002303328 -0.001750862 0.003072365 18 8 -0.000583259 0.000021455 -0.018042424 19 8 -0.010652048 0.000012136 0.001597089 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168609 RMS 0.012971384 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= -0.0000871647 Current lowest Hessian eigenvalue = 0.0004014322 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 = 0.001994447 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.68811 # 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 -0.725361 0.709202 -0.629109 2 6 0 -0.725134 -0.708598 -0.629578 3 6 0 -1.827522 -1.408329 -0.103649 4 6 0 -2.905606 -0.703993 0.422487 5 6 0 -2.905797 0.703162 0.423051 6 6 0 -1.827946 1.408210 -0.102604 7 1 0 -1.819462 -2.496490 -0.088324 8 1 0 -3.752452 -1.239537 0.849538 9 1 0 -3.752768 1.238132 0.850574 10 1 0 -1.820210 2.496362 -0.086474 11 16 0 1.674186 -0.000014 0.247587 12 6 0 0.598634 -1.302760 -0.862898 13 1 0 0.695934 -2.354730 -0.595302 14 1 0 1.007779 -1.180882 -1.873559 15 6 0 0.598165 1.303907 -0.862140 16 1 0 1.007468 1.182708 -1.872784 17 1 0 0.695281 2.355668 -0.593763 18 8 0 1.383783 -0.000782 1.664900 19 8 0 3.050039 0.000130 -0.186043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444341 1.407652 0.000000 4 C 2.802935 2.421016 1.391105 0.000000 5 C 2.421028 2.802924 2.428678 1.407155 0.000000 6 C 1.407663 2.444335 2.816539 2.428678 1.391103 7 H 3.430156 2.164964 1.088299 2.157239 3.417513 8 H 3.891948 3.410914 2.154625 1.089186 2.161665 9 H 3.410927 3.891937 3.408939 2.161664 1.089187 10 H 2.164969 3.430149 3.904735 3.417514 2.157239 11 S 2.651303 2.651084 3.790604 4.636882 4.636969 12 C 2.419837 1.469636 2.544374 3.780269 4.237738 13 H 3.377706 2.174939 2.739567 4.090467 4.833240 14 H 2.850412 2.184841 3.350112 4.562218 4.913259 15 C 1.469591 2.419790 3.716919 4.237728 3.780259 16 H 2.184864 2.850353 4.228532 4.913254 4.562287 17 H 2.174931 3.377660 4.557677 4.833289 4.090531 18 O 3.196098 3.195805 3.927014 4.520726 4.520865 19 O 3.866876 3.866646 5.077514 6.027919 6.028036 6 7 8 9 10 6 C 0.000000 7 H 3.904736 0.000000 8 H 3.408939 2.489169 0.000000 9 H 2.154626 4.308898 2.477669 0.000000 10 H 1.088299 4.992852 4.308900 2.489173 0.000000 11 S 3.790865 4.307065 5.598854 5.598966 4.307469 12 C 3.716947 2.805735 4.676364 5.322294 4.570226 13 H 4.557680 2.569891 4.808259 5.898318 5.488441 14 H 4.228596 3.593213 5.484387 5.994609 4.971250 15 C 2.544364 4.570200 5.322294 4.676359 2.805735 16 H 3.350218 4.971150 5.994593 5.484487 3.593377 17 H 2.739633 5.488428 5.898385 4.808340 2.569987 18 O 3.927409 4.423024 5.346049 5.346231 4.423642 19 O 5.077833 5.473089 6.991643 6.991809 5.473610 11 12 13 14 15 11 S 0.000000 12 C 2.021667 0.000000 13 H 2.685541 1.089824 0.000000 14 H 2.517501 1.097128 1.763266 0.000000 15 C 2.022257 2.606667 3.669657 2.713840 0.000000 16 H 2.517800 2.713773 3.773921 2.363591 1.097096 17 H 2.686142 3.669587 4.710399 3.773953 1.089798 18 O 1.446759 2.949809 3.335075 3.748961 2.950481 19 O 1.442569 2.857453 3.354798 2.900574 2.858081 16 17 18 19 16 H 0.000000 17 H 1.763290 0.000000 18 O 3.749329 3.335933 0.000000 19 O 2.900979 3.355545 2.490461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1978640 0.7228384 0.6710342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2764681640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462550994274E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724387 0.000220585 0.009015419 2 6 0.000719628 -0.000231516 0.009010672 3 6 0.002054512 -0.000269616 -0.004192988 4 6 -0.001578564 0.002359030 -0.002015334 5 6 -0.001578452 -0.002358304 -0.002021098 6 6 0.002057943 0.000270850 -0.004194768 7 1 -0.000000629 -0.000011658 -0.000155798 8 1 0.000133853 -0.000119938 -0.000031888 9 1 0.000133532 0.000120092 -0.000032828 10 1 -0.000000329 0.000011572 -0.000156221 11 16 -0.043001837 0.000035403 -0.051495207 12 6 0.024943176 0.019498139 0.028278847 13 1 0.002246347 0.001661934 0.003094561 14 1 -0.001043917 -0.001450890 0.000533289 15 6 0.024985275 -0.019552836 0.028298070 16 1 -0.001045100 0.001449449 0.000534117 17 1 0.002251602 -0.001667615 0.003097575 18 8 -0.001260817 0.000022337 -0.018450175 19 8 -0.010740609 0.000012981 0.000883757 ------------------------------------------------------------------- Cartesian Forces: Max 0.051495207 RMS 0.012454832 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 = 0.001786683 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.93249 # 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 -0.724808 0.709345 -0.624725 2 6 0 -0.724584 -0.708746 -0.625196 3 6 0 -1.826588 -1.408505 -0.105586 4 6 0 -2.906316 -0.702959 0.421443 5 6 0 -2.906506 0.702128 0.422004 6 6 0 -1.827010 1.408387 -0.104542 7 1 0 -1.819518 -2.496611 -0.089290 8 1 0 -3.751748 -1.240184 0.849233 9 1 0 -3.752066 1.238780 0.850263 10 1 0 -1.820264 2.496482 -0.087442 11 16 0 1.666684 -0.000007 0.238518 12 6 0 0.610107 -1.293823 -0.849550 13 1 0 0.708490 -2.345564 -0.577615 14 1 0 1.002746 -1.189007 -1.870243 15 6 0 0.609659 1.294943 -0.848781 16 1 0 1.002430 1.190824 -1.869462 17 1 0 0.707867 2.346469 -0.576058 18 8 0 1.383202 -0.000773 1.658228 19 8 0 3.046187 0.000135 -0.185869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443095 1.405016 0.000000 4 C 2.801436 2.419802 1.393330 0.000000 5 C 2.419814 2.801424 2.428857 1.405087 0.000000 6 C 1.405027 2.443088 2.816893 2.428857 1.393329 7 H 3.429757 2.163917 1.088251 2.158510 3.416854 8 H 3.890447 3.408825 2.155517 1.089207 2.160910 9 H 3.408839 3.890435 3.410166 2.160909 1.089207 10 H 2.163922 3.429749 3.905035 3.416855 2.158510 11 S 2.639621 2.639408 3.782225 4.630328 4.630414 12 C 2.417690 1.474466 2.550317 3.785469 4.238778 13 H 3.374764 2.176037 2.743631 4.094275 4.832790 14 H 2.852980 2.182765 3.341755 4.557283 4.910503 15 C 1.474425 2.417636 3.714333 4.238769 3.785464 16 H 2.182783 2.852918 4.227424 4.910494 4.557348 17 H 2.176029 3.374711 4.554628 4.832840 4.094348 18 O 3.187451 3.187163 3.923709 4.519144 4.519282 19 O 3.862121 3.861895 5.072933 6.024571 6.024688 6 7 8 9 10 6 C 0.000000 7 H 3.905035 0.000000 8 H 3.410166 2.488563 0.000000 9 H 2.155519 4.309367 2.478964 0.000000 10 H 1.088250 4.993093 4.309370 2.488567 0.000000 11 S 3.782481 4.300476 5.591996 5.592109 4.300874 12 C 3.714366 2.815629 4.681295 5.322781 4.566610 13 H 4.554636 2.579166 4.811599 5.897704 5.484549 14 H 4.227490 3.584242 5.477534 5.991956 4.972986 15 C 2.550317 4.566575 5.322780 4.681298 2.815645 16 H 3.341857 4.972884 5.991937 5.477630 3.584402 17 H 2.743707 5.484527 5.897771 4.811691 2.579282 18 O 3.924099 4.420456 5.343999 5.344181 4.421067 19 O 5.073247 5.469749 6.987256 6.987421 5.470263 11 12 13 14 15 11 S 0.000000 12 C 1.993542 0.000000 13 H 2.661926 1.090773 0.000000 14 H 2.510260 1.098620 1.759289 0.000000 15 C 1.994096 2.588767 3.651930 2.714390 0.000000 16 H 2.510556 2.714334 3.776415 2.379832 1.098589 17 H 2.662483 3.651861 4.692034 3.776435 1.090747 18 O 1.447736 2.925509 3.309422 3.742559 2.926148 19 O 1.443306 2.837127 3.334756 2.902900 2.837720 16 17 18 19 16 H 0.000000 17 H 1.759311 0.000000 18 O 3.742925 3.310235 0.000000 19 O 2.903303 3.335457 2.483186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2158599 0.7250401 0.6723690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6408129043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517308900144E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627662 0.000397762 0.009201815 2 6 0.001621612 -0.000409418 0.009196111 3 6 0.001813351 -0.000464991 -0.003848943 4 6 -0.001367717 0.001926252 -0.002331366 5 6 -0.001367385 -0.001925054 -0.002337006 6 6 0.001817483 0.000465724 -0.003850765 7 1 -0.000017522 -0.000030767 -0.000181574 8 1 0.000111604 -0.000107046 -0.000074983 9 1 0.000111346 0.000107270 -0.000075927 10 1 -0.000017151 0.000030675 -0.000181962 11 16 -0.039953399 0.000038244 -0.048840771 12 6 0.022681368 0.017587789 0.027018517 13 1 0.002141177 0.001538709 0.003079550 14 1 -0.000763011 -0.001401170 0.000760108 15 6 0.022725655 -0.017645627 0.027043014 16 1 -0.000763631 0.001399398 0.000761637 17 1 0.002146354 -0.001544521 0.003082636 18 8 -0.001968753 0.000022974 -0.018488314 19 8 -0.010579044 0.000013798 0.000068222 ------------------------------------------------------------------- Cartesian Forces: Max 0.048840771 RMS 0.011716764 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653125 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 3.17686 # 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 -0.723786 0.709568 -0.619948 2 6 0 -0.723565 -0.708975 -0.620422 3 6 0 -1.825703 -1.408785 -0.107473 4 6 0 -2.906966 -0.702066 0.420163 5 6 0 -2.907156 0.701236 0.420721 6 6 0 -1.826122 1.408668 -0.106431 7 1 0 -1.819669 -2.496846 -0.090490 8 1 0 -3.751141 -1.240790 0.848618 9 1 0 -3.751460 1.239388 0.849642 10 1 0 -1.820413 2.496717 -0.088644 11 16 0 1.659305 0.000001 0.229394 12 6 0 0.621162 -1.285348 -0.836006 13 1 0 0.721150 -2.336607 -0.558861 14 1 0 0.998965 -1.197471 -1.865442 15 6 0 0.620737 1.286438 -0.835224 16 1 0 0.998647 1.199276 -1.864650 17 1 0 0.720559 2.337476 -0.557285 18 8 0 1.382301 -0.000764 1.651131 19 8 0 3.042168 0.000140 -0.186015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418543 0.000000 3 C 2.442185 1.402696 0.000000 4 C 2.800145 2.418698 1.395343 0.000000 5 C 2.418712 2.800132 2.429140 1.403302 0.000000 6 C 1.402707 2.442178 2.817453 2.429140 1.395343 7 H 3.429632 2.163043 1.088211 2.159679 3.416386 8 H 3.889147 3.406922 2.156304 1.089233 2.160294 9 H 3.406937 3.889133 3.411368 2.160293 1.089234 10 H 2.163048 3.429625 3.905552 3.416387 2.159680 11 S 2.627544 2.627338 3.774048 4.623864 4.623949 12 C 2.415627 1.478842 2.556001 3.790232 4.239682 13 H 3.372054 2.177195 2.747920 4.097979 4.832460 14 H 2.855857 2.180782 3.333745 4.552549 4.908096 15 C 1.478805 2.415566 3.711996 4.239673 3.790235 16 H 2.180797 2.855791 4.226891 4.908084 4.552611 17 H 2.177187 3.371994 4.551950 4.832510 4.098059 18 O 3.177731 3.177450 3.920013 4.517180 4.517317 19 O 3.856682 3.856462 5.068274 6.021025 6.021139 6 7 8 9 10 6 C 0.000000 7 H 3.905552 0.000000 8 H 3.411370 2.488008 0.000000 9 H 2.156306 4.309885 2.480178 0.000000 10 H 1.088210 4.993564 4.309888 2.488012 0.000000 11 S 3.774298 4.294163 5.585332 5.585443 4.294552 12 C 3.712035 2.825098 4.685827 5.323112 4.563316 13 H 4.551963 2.588593 4.814894 5.897106 5.481028 14 H 4.226960 3.575406 5.470969 5.989699 4.975231 15 C 2.556012 4.563272 5.323112 4.685840 2.825131 16 H 3.333842 4.975126 5.989677 5.471062 3.575563 17 H 2.748006 5.480997 5.897173 4.814997 2.588729 18 O 3.920396 4.417724 5.341715 5.341897 4.418326 19 O 5.068583 5.466400 6.982795 6.982958 5.466907 11 12 13 14 15 11 S 0.000000 12 C 1.965946 0.000000 13 H 2.638411 1.091765 0.000000 14 H 2.501664 1.100089 1.755553 0.000000 15 C 1.966458 2.571786 3.634957 2.715549 0.000000 16 H 2.501949 2.715504 3.779491 2.396747 1.100060 17 H 2.638920 3.634889 4.674083 3.779502 1.091740 18 O 1.448472 2.900921 3.282887 3.734346 2.901522 19 O 1.443909 2.817134 3.314593 2.903348 2.817688 16 17 18 19 16 H 0.000000 17 H 1.755573 0.000000 18 O 3.734703 3.283652 0.000000 19 O 2.903742 3.315245 2.475938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2340759 0.7273329 0.6736895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0151620576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000195 -0.000001 0.000465 Rot= 1.000000 0.000000 0.000031 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) = -0.568366501538E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-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 0.002371134 0.000487912 0.009303979 2 6 0.002363766 -0.000500413 0.009297233 3 6 0.001606030 -0.000619564 -0.003463343 4 6 -0.001149093 0.001525083 -0.002635023 5 6 -0.001148459 -0.001523373 -0.002640620 6 6 0.001611038 0.000619756 -0.003465154 7 1 -0.000030753 -0.000046202 -0.000208685 8 1 0.000085770 -0.000091421 -0.000125223 9 1 0.000085574 0.000091737 -0.000126189 10 1 -0.000030294 0.000046104 -0.000209036 11 16 -0.036126697 0.000039980 -0.045284259 12 6 0.020108705 0.015197575 0.025296576 13 1 0.001984664 0.001379712 0.003025097 14 1 -0.000513690 -0.001367473 0.000924743 15 6 0.020154100 -0.015257156 0.025325970 16 1 -0.000513704 0.001365380 0.000926931 17 1 0.001989666 -0.001385543 0.003028223 18 8 -0.002684463 0.000023338 -0.018138017 19 8 -0.010163296 0.000014568 -0.000833203 ------------------------------------------------------------------- Cartesian Forces: Max 0.045284259 RMS 0.010779793 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 = 0.001594111 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 3.42123 # 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 -0.722290 0.709846 -0.614683 2 6 0 -0.722074 -0.709261 -0.615162 3 6 0 -1.824841 -1.409168 -0.109314 4 6 0 -2.907555 -0.701304 0.418593 5 6 0 -2.907745 0.700474 0.419148 6 6 0 -1.825258 1.409050 -0.108272 7 1 0 -1.819912 -2.497195 -0.091986 8 1 0 -3.750662 -1.241342 0.847582 9 1 0 -3.750982 1.239942 0.848600 10 1 0 -1.820652 2.497066 -0.090143 11 16 0 1.652107 0.000009 0.220237 12 6 0 0.631748 -1.277530 -0.822262 13 1 0 0.733802 -2.327977 -0.538811 14 1 0 0.996341 -1.206591 -1.859256 15 6 0 0.631348 1.278585 -0.821461 16 1 0 0.996026 1.208381 -1.858448 17 1 0 0.733243 2.328808 -0.537214 18 8 0 1.381013 -0.000754 1.643590 19 8 0 3.037995 0.000147 -0.186574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419107 0.000000 3 C 2.441564 1.400659 0.000000 4 C 2.798997 2.417651 1.397149 0.000000 5 C 2.417665 2.798983 2.429515 1.401778 0.000000 6 C 1.400670 2.441555 2.818218 2.429516 1.397150 7 H 3.429738 2.162330 1.088177 2.160760 3.416099 8 H 3.887980 3.405153 2.156988 1.089266 2.159795 9 H 3.405168 3.887965 3.412535 2.159794 1.089267 10 H 2.162336 3.429730 3.906283 3.416100 2.160761 11 S 2.615095 2.614898 3.766105 4.617542 4.617625 12 C 2.413746 1.482786 2.561338 3.794525 4.240472 13 H 3.369619 2.178450 2.752332 4.101484 4.832191 14 H 2.859263 2.179004 3.326019 4.548001 4.906109 15 C 1.482754 2.413679 3.709991 4.240463 3.794536 16 H 2.179013 2.859192 4.227094 4.906094 4.548059 17 H 2.178443 3.369553 4.549654 4.832241 4.101571 18 O 3.166802 3.166530 3.915839 4.514775 4.514910 19 O 3.850545 3.850334 5.063528 6.017294 6.017406 6 7 8 9 10 6 C 0.000000 7 H 3.906283 0.000000 8 H 3.412538 2.487519 0.000000 9 H 2.156992 4.310444 2.481284 0.000000 10 H 1.088176 4.994261 4.310447 2.487523 0.000000 11 S 3.766348 4.288173 5.578926 5.579035 4.288552 12 C 3.710036 2.833994 4.689904 5.323322 4.560464 13 H 4.549673 2.598026 4.818015 5.896460 5.477917 14 H 4.227167 3.566537 5.464633 5.987911 4.978180 15 C 2.561362 4.560409 5.323321 4.689927 2.834048 16 H 3.326113 4.978071 5.987886 5.464722 3.566691 17 H 2.752430 5.477877 5.896527 4.818130 2.598184 18 O 3.916215 4.414789 5.339173 5.339354 4.415381 19 O 5.063830 5.463051 6.978297 6.978459 5.463548 11 12 13 14 15 11 S 0.000000 12 C 1.939083 0.000000 13 H 2.615141 1.092794 0.000000 14 H 2.492028 1.101507 1.752144 0.000000 15 C 1.939546 2.556115 3.619072 2.717782 0.000000 16 H 2.492296 2.717744 3.783653 2.414972 1.101481 17 H 2.615597 3.619008 4.656785 3.783656 1.092770 18 O 1.448939 2.876104 3.255414 3.724505 2.876661 19 O 1.444362 2.797603 3.294471 2.902143 2.798113 16 17 18 19 16 H 0.000000 17 H 1.752162 0.000000 18 O 3.724848 3.256128 0.000000 19 O 2.902522 3.295071 2.468824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524207 0.7297224 0.6749845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3975567993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000214 -0.000001 0.000509 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) = -0.614962278302E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=8.36D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-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 0.002942187 0.000516688 0.009308801 2 6 0.002933580 -0.000530120 0.009300992 3 6 0.001433113 -0.000729316 -0.003044115 4 6 -0.000936636 0.001167467 -0.002917749 5 6 -0.000935625 -0.001165190 -0.002923370 6 6 0.001439162 0.000728905 -0.003045832 7 1 -0.000040424 -0.000057548 -0.000235318 8 1 0.000056341 -0.000073885 -0.000182081 9 1 0.000056222 0.000074309 -0.000183086 10 1 -0.000039852 0.000057446 -0.000235630 11 16 -0.031606910 0.000040217 -0.040922013 12 6 0.017289214 0.012399269 0.023154697 13 1 0.001779440 0.001190008 0.002930694 14 1 -0.000308534 -0.001353334 0.001026147 15 6 0.017334367 -0.012458810 0.023188164 16 1 -0.000307958 0.001350969 0.001028901 17 1 0.001784156 -0.001195721 0.002933824 18 8 -0.003380881 0.000023385 -0.017382178 19 8 -0.009490962 0.000015261 -0.001800847 ------------------------------------------------------------------- Cartesian Forces: Max 0.040922013 RMS 0.009671341 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001618555 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.66558 # 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 -0.720303 0.710164 -0.608808 2 6 0 -0.720093 -0.709588 -0.609292 3 6 0 -1.823976 -1.409652 -0.111103 4 6 0 -2.908088 -0.700659 0.416661 5 6 0 -2.908277 0.699832 0.417213 6 6 0 -1.824388 1.409534 -0.110062 7 1 0 -1.820245 -2.497657 -0.093858 8 1 0 -3.750360 -1.241824 0.845965 9 1 0 -3.750681 1.240428 0.846976 10 1 0 -1.820981 2.497527 -0.092017 11 16 0 1.645175 0.000019 0.211083 12 6 0 0.641780 -1.270631 -0.808314 13 1 0 0.746275 -2.319839 -0.517176 14 1 0 0.994737 -1.216801 -1.851760 15 6 0 0.641409 1.271649 -0.807491 16 1 0 0.994429 1.218573 -1.850931 17 1 0 0.745751 2.320627 -0.515554 18 8 0 1.379246 -0.000743 1.635584 19 8 0 3.033693 0.000154 -0.187674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419752 0.000000 3 C 2.441193 1.398871 0.000000 4 C 2.797930 2.416605 1.398751 0.000000 5 C 2.416620 2.797914 2.429969 1.400491 0.000000 6 C 1.398882 2.441183 2.819186 2.429971 1.398753 7 H 3.430038 2.161759 1.088148 2.161766 3.415983 8 H 3.886884 3.403464 2.157569 1.089305 2.159389 9 H 3.403480 3.886868 3.413654 2.159387 1.089305 10 H 2.161766 3.430031 3.907227 3.415984 2.161767 11 S 2.602310 2.602124 3.758455 4.611444 4.611524 12 C 2.412182 1.486296 2.566200 3.798288 4.241172 13 H 3.367517 2.179824 2.756724 4.104651 4.831898 14 H 2.863474 2.177530 3.318467 4.543587 4.904613 15 C 1.486270 2.412109 3.708430 4.241164 3.798307 16 H 2.177534 2.863399 4.228235 4.904596 4.543641 17 H 2.179817 3.367445 4.547753 4.831949 4.104747 18 O 3.154487 3.154227 3.911082 4.511860 4.511993 19 O 3.843690 3.843488 5.058692 6.013411 6.013521 6 7 8 9 10 6 C 0.000000 7 H 3.907227 0.000000 8 H 3.413658 2.487112 0.000000 9 H 2.157573 4.311036 2.482253 0.000000 10 H 1.088148 4.995185 4.311040 2.487116 0.000000 11 S 3.758689 4.282583 5.572886 5.572992 4.282949 12 C 3.708480 2.842113 4.693438 5.323449 4.558210 13 H 4.547777 2.607268 4.820788 5.895679 5.475270 14 H 4.228311 3.557378 5.458415 5.986664 4.982087 15 C 2.566237 4.558145 5.323448 4.693473 2.842189 16 H 3.318557 4.981974 5.986637 5.458502 3.557532 17 H 2.756833 5.475220 5.895745 4.820914 2.607448 18 O 3.911449 4.411609 5.336351 5.336531 4.412188 19 O 5.058985 5.459724 6.973829 6.973988 5.460208 11 12 13 14 15 11 S 0.000000 12 C 1.913249 0.000000 13 H 2.592320 1.093855 0.000000 14 H 2.481742 1.102841 1.749155 0.000000 15 C 1.913658 2.542281 3.604729 2.721713 0.000000 16 H 2.481985 2.721681 3.789571 2.435374 1.102818 17 H 2.592719 3.604671 4.640467 3.789570 1.093832 18 O 1.449110 2.851158 3.226954 3.713248 2.851666 19 O 1.444641 2.778729 3.274633 2.899570 2.779190 16 17 18 19 16 H 0.000000 17 H 1.749170 0.000000 18 O 3.713570 3.227611 0.000000 19 O 2.899926 3.275177 2.462004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707482 0.7322128 0.6762362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848137848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000226 -0.000001 0.000552 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) = -0.656482305330E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003331784 0.000505148 0.009197353 2 6 0.003322135 -0.000519525 0.009188536 3 6 0.001290193 -0.000791782 -0.002596963 4 6 -0.000745854 0.000860661 -0.003169895 5 6 -0.000744383 -0.000857784 -0.003175594 6 6 0.001297406 0.000790734 -0.002598485 7 1 -0.000046805 -0.000064461 -0.000259021 8 1 0.000023086 -0.000055339 -0.000244677 9 1 0.000023044 0.000055890 -0.000245733 10 1 -0.000046098 0.000064350 -0.000259289 11 16 -0.026512297 0.000038512 -0.035888446 12 6 0.014300122 0.009298350 0.020652706 13 1 0.001529491 0.000976918 0.002794782 14 1 -0.000156517 -0.001358148 0.001066656 15 6 0.014343365 -0.009355684 0.020688898 16 1 -0.000155433 0.001355619 0.001069840 17 1 0.001533805 -0.000982357 0.002797865 18 8 -0.004022763 0.000023064 -0.016209956 19 8 -0.008564281 0.000015833 -0.002808577 ------------------------------------------------------------------- Cartesian Forces: Max 0.035888446 RMS 0.008430188 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001742251 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.90989 # 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 -0.717794 0.710512 -0.602172 2 6 0 -0.717591 -0.709947 -0.602662 3 6 0 -1.823076 -1.410239 -0.112828 4 6 0 -2.908576 -0.700121 0.414265 5 6 0 -2.908764 0.699296 0.414812 6 6 0 -1.823483 1.410120 -0.111788 7 1 0 -1.820673 -2.498232 -0.096196 8 1 0 -3.750321 -1.242218 0.843537 9 1 0 -3.750641 1.240827 0.844538 10 1 0 -1.821401 2.498100 -0.094357 11 16 0 1.638649 0.000029 0.201990 12 6 0 0.651119 -1.265012 -0.794180 13 1 0 0.758296 -2.312422 -0.493616 14 1 0 0.993953 -1.228676 -1.843017 15 6 0 0.650778 1.265990 -0.793331 16 1 0 0.993656 1.230426 -1.842160 17 1 0 0.757807 2.313164 -0.491968 18 8 0 1.376883 -0.000731 1.627118 19 8 0 3.029313 0.000163 -0.189497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420459 0.000000 3 C 2.441043 1.397299 0.000000 4 C 2.796884 2.415503 1.400144 0.000000 5 C 2.415519 2.796866 2.430485 1.399417 0.000000 6 C 1.397310 2.441032 2.820359 2.430489 1.400147 7 H 3.430509 2.161310 1.088123 2.162708 3.416029 8 H 3.885801 3.401801 2.158040 1.089347 2.159050 9 H 3.401818 3.885782 3.414704 2.159048 1.089347 10 H 2.161318 3.430501 3.908383 3.416031 2.162709 11 S 2.589263 2.589092 3.751200 4.605706 4.605782 12 C 2.411117 1.489343 2.570403 3.801430 4.241808 13 H 3.365822 2.181298 2.760872 4.107276 4.831461 14 H 2.868837 2.176452 3.310917 4.539210 4.903679 15 C 1.489324 2.411041 3.707458 4.241802 3.801459 16 H 2.176452 2.868757 4.230565 4.903660 4.539262 17 H 2.181292 3.365747 4.546255 4.831512 4.107379 18 O 3.140584 3.140339 3.905619 4.508361 4.508491 19 O 3.836106 3.835916 5.053790 6.009447 6.009554 6 7 8 9 10 6 C 0.000000 7 H 3.908384 0.000000 8 H 3.414710 2.486807 0.000000 9 H 2.158045 4.311649 2.483045 0.000000 10 H 1.088122 4.996333 4.311654 2.486811 0.000000 11 S 3.751422 4.277514 5.567383 5.567486 4.277865 12 C 3.707512 2.849169 4.696308 5.323544 4.556767 13 H 4.546283 2.616017 4.822960 5.894637 5.473150 14 H 4.230643 3.547573 5.452145 5.986031 4.987273 15 C 2.570455 4.556691 5.323543 4.696354 2.849268 16 H 3.311004 4.987156 5.986004 5.452230 3.547725 17 H 2.760993 5.473091 5.894703 4.823097 2.616220 18 O 3.905975 4.408139 5.333246 5.333424 4.408702 19 O 5.054072 5.456468 6.969513 6.969667 5.456938 11 12 13 14 15 11 S 0.000000 12 C 1.888889 0.000000 13 H 2.570276 1.094940 0.000000 14 H 2.471316 1.104045 1.746690 0.000000 15 C 1.889236 2.531003 3.592551 2.728181 0.000000 16 H 2.471527 2.728151 3.798123 2.459103 1.104026 17 H 2.570614 3.592501 4.625587 3.798122 1.094919 18 O 1.448969 2.826274 3.197511 3.700854 2.826726 19 O 1.444718 2.760819 3.255466 2.896009 2.761225 16 17 18 19 16 H 0.000000 17 H 1.746701 0.000000 18 O 3.701148 3.198107 0.000000 19 O 2.896333 3.255949 2.455731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888167 0.7348021 0.6774153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1714566483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000225 -0.000001 0.000594 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) = -0.692530535173E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003531986 0.000468931 0.008945736 2 6 0.003521656 -0.000484151 0.008936104 3 6 0.001168375 -0.000805466 -0.002127627 4 6 -0.000595300 0.000608416 -0.003379976 5 6 -0.000593302 -0.000604918 -0.003385762 6 6 0.001176795 0.000803765 -0.002128824 7 1 -0.000050182 -0.000066641 -0.000276439 8 1 -0.000014226 -0.000036807 -0.000311365 9 1 -0.000014186 0.000037501 -0.000312476 10 1 -0.000049315 0.000066517 -0.000276654 11 16 -0.021026463 0.000034508 -0.030384997 12 6 0.011249739 0.006057755 0.017885692 13 1 0.001242257 0.000751507 0.002615364 14 1 -0.000062553 -0.001376062 0.001052082 15 6 0.011289144 -0.006110413 0.017922705 16 1 -0.000061108 0.001373533 0.001055516 17 1 0.001246043 -0.000756504 0.002618341 18 8 -0.004561119 0.000022314 -0.014629097 19 8 -0.007398241 0.000016215 -0.003818325 ------------------------------------------------------------------- Cartesian Forces: Max 0.030384997 RMS 0.007115086 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 = 0.000001710 at pt 33 Maximum DWI gradient std dev = 0.001984474 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15413 # 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 -0.714734 0.710885 -0.594615 2 6 0 -0.714540 -0.710334 -0.595114 3 6 0 -1.822115 -1.410924 -0.114453 4 6 0 -2.909050 -0.699679 0.411273 5 6 0 -2.909236 0.698857 0.411816 6 6 0 -1.822514 1.410804 -0.113414 7 1 0 -1.821199 -2.498914 -0.099087 8 1 0 -3.750680 -1.242498 0.839969 9 1 0 -3.751000 1.241115 0.840958 10 1 0 -1.821918 2.498781 -0.097250 11 16 0 1.632742 0.000039 0.193066 12 6 0 0.659546 -1.261143 -0.779929 13 1 0 0.769416 -2.306041 -0.467821 14 1 0 0.993691 -1.242922 -1.833100 15 6 0 0.659237 1.262079 -0.779048 16 1 0 0.993410 1.244647 -1.832208 17 1 0 0.768962 2.306734 -0.466143 18 8 0 1.373793 -0.000717 1.618256 19 8 0 3.024961 0.000173 -0.192295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421219 0.000000 3 C 2.441091 1.395917 0.000000 4 C 2.795805 2.414291 1.401315 0.000000 5 C 2.414308 2.795785 2.431042 1.398536 0.000000 6 C 1.395929 2.441078 2.821728 2.431048 1.401320 7 H 3.431126 2.160962 1.088098 2.163593 3.416224 8 H 3.884676 3.400118 2.158390 1.089391 2.158750 9 H 3.400136 3.884654 3.415658 2.158747 1.089392 10 H 2.160972 3.431118 3.909743 3.416226 2.163593 11 S 2.576119 2.575964 3.744519 4.600553 4.600625 12 C 2.410785 1.491865 2.573701 3.803825 4.242412 13 H 3.364614 2.182799 2.764442 4.109053 4.830699 14 H 2.875748 2.175848 3.303141 4.534723 4.903365 15 C 1.491853 2.410707 3.707255 4.242408 3.803863 16 H 2.175844 2.875665 4.234375 4.903347 4.534774 17 H 2.182795 3.364538 4.545147 4.830751 4.109163 18 O 3.124920 3.124692 3.899333 4.504231 4.504358 19 O 3.827831 3.827656 5.048901 6.005545 6.005647 6 7 8 9 10 6 C 0.000000 7 H 3.909744 0.000000 8 H 3.415666 2.486625 0.000000 9 H 2.158397 4.312265 2.483613 0.000000 10 H 1.088098 4.997695 4.312270 2.486627 0.000000 11 S 3.744727 4.273152 5.562698 5.562797 4.273484 12 C 3.707313 2.854771 4.698352 5.323672 4.556396 13 H 4.545178 2.623824 4.824179 5.893164 5.471622 14 H 4.234453 3.536655 5.445581 5.986077 4.994114 15 C 2.573767 4.556312 5.323672 4.698409 2.854892 16 H 3.303225 4.993995 5.986052 5.445664 3.536807 17 H 2.764573 5.471556 5.893229 4.824326 2.624047 18 O 3.899673 4.404343 5.329914 5.330089 4.404886 19 O 5.049170 5.453384 6.965566 6.965716 5.453834 11 12 13 14 15 11 S 0.000000 12 C 1.866657 0.000000 13 H 2.549531 1.096036 0.000000 14 H 2.461440 1.105058 1.744852 0.000000 15 C 1.866939 2.523222 3.583362 2.738232 0.000000 16 H 2.461611 2.738201 3.810395 2.487569 1.105044 17 H 2.549807 3.583320 4.612776 3.810398 1.096018 18 O 1.448524 2.801806 3.167256 3.687738 2.802197 19 O 1.444568 2.744344 3.237595 2.891986 2.744692 16 17 18 19 16 H 0.000000 17 H 1.744860 0.000000 18 O 3.687997 3.167787 0.000000 19 O 2.892270 3.238016 2.450398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062310 0.7374689 0.6784734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5480336354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000206 -0.000001 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723032840158E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003536848 0.000418057 0.008529183 2 6 0.003526368 -0.000433855 0.008519140 3 6 0.001054216 -0.000770128 -0.001645371 4 6 -0.000507106 0.000411318 -0.003534593 5 6 -0.000504569 -0.000407199 -0.003540390 6 6 0.001063732 0.000767796 -0.001646093 7 1 -0.000050708 -0.000063886 -0.000283067 8 1 -0.000055378 -0.000019534 -0.000379037 9 1 -0.000055254 0.000020375 -0.000380194 10 1 -0.000049666 0.000063747 -0.000283216 11 16 -0.015440290 0.000028186 -0.024715128 12 6 0.008297009 0.002924253 0.015005340 13 1 0.000932316 0.000530656 0.002392040 14 1 -0.000025765 -0.001394281 0.000992617 15 6 0.008330621 -0.002969774 0.015040823 16 1 -0.000024166 0.001391962 0.000996081 17 1 0.000935452 -0.000535054 0.002394856 18 8 -0.004927073 0.000021057 -0.012690694 19 8 -0.006036587 0.000016303 -0.004772297 ------------------------------------------------------------------- Cartesian Forces: Max 0.024715128 RMS 0.005813217 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 = 0.000001352 at pt 33 Maximum DWI gradient std dev = 0.002357585 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.39826 # 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 -0.711137 0.711276 -0.586035 2 6 0 -0.710954 -0.710740 -0.586544 3 6 0 -1.821082 -1.411691 -0.115909 4 6 0 -2.909574 -0.699322 0.407541 5 6 0 -2.909757 0.698505 0.408077 6 6 0 -1.821471 1.411568 -0.114870 7 1 0 -1.821826 -2.499683 -0.102556 8 1 0 -3.751646 -1.242639 0.834848 9 1 0 -3.751964 1.241268 0.835823 10 1 0 -1.822530 2.499548 -0.100720 11 16 0 1.627760 0.000049 0.184495 12 6 0 0.666764 -1.259538 -0.765719 13 1 0 0.778973 -2.301073 -0.439705 14 1 0 0.993532 -1.260225 -1.822146 15 6 0 0.666486 1.260431 -0.764802 16 1 0 0.993271 1.261925 -1.821213 17 1 0 0.778554 2.301716 -0.437993 18 8 0 1.369879 -0.000701 1.609190 19 8 0 3.020828 0.000186 -0.196366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422016 0.000000 3 C 2.441308 1.394709 0.000000 4 C 2.794657 2.412937 1.402243 0.000000 5 C 2.412955 2.794634 2.431605 1.397827 0.000000 6 C 1.394721 2.441294 2.823259 2.431613 1.402248 7 H 3.431856 2.160693 1.088074 2.164415 3.416540 8 H 3.883476 3.398394 2.158609 1.089436 2.158460 9 H 3.398411 3.883453 3.416473 2.158457 1.089436 10 H 2.160704 3.431848 3.911269 3.416543 2.164415 11 S 2.563201 2.563066 3.738685 4.596333 4.596400 12 C 2.411432 1.493784 2.575807 3.805335 4.243022 13 H 3.363939 2.184171 2.766972 4.109600 4.829382 14 H 2.884559 2.175757 3.294881 4.529940 4.903691 15 C 1.493779 2.411355 3.708004 4.243021 3.805381 16 H 2.175750 2.884475 4.239914 4.903676 4.529989 17 H 2.184169 3.363866 4.544363 4.829435 4.109715 18 O 3.107499 3.107293 3.892183 4.499528 4.499649 19 O 3.819038 3.818881 5.044201 6.001974 6.002070 6 7 8 9 10 6 C 0.000000 7 H 3.911270 0.000000 8 H 3.416483 2.486582 0.000000 9 H 2.158616 4.312853 2.483907 0.000000 10 H 1.088073 4.999231 4.312858 2.486583 0.000000 11 S 3.738877 4.269742 5.559249 5.559342 4.270053 12 C 3.708062 2.858465 4.699409 5.323920 4.557361 13 H 4.544396 2.630071 4.824031 5.891056 5.470713 14 H 4.239989 3.524129 5.438441 5.986818 5.002940 15 C 2.575885 4.557271 5.323921 4.699475 2.858605 16 H 3.294961 5.002824 5.986797 5.438522 3.524279 17 H 2.767110 5.470642 5.891120 4.824184 2.630310 18 O 3.892505 4.400223 5.326540 5.326712 4.400740 19 O 5.044452 5.450637 6.962357 6.962500 5.451062 11 12 13 14 15 11 S 0.000000 12 C 1.847425 0.000000 13 H 2.530855 1.097119 0.000000 14 H 2.452987 1.105810 1.743716 0.000000 15 C 1.847640 2.519969 3.578079 2.752933 0.000000 16 H 2.453115 2.752899 3.827459 2.522150 1.105801 17 H 2.531070 3.578049 4.602789 3.827469 1.097104 18 O 1.447846 2.778351 3.136694 3.674521 2.778678 19 O 1.444193 2.729961 3.221944 2.888205 2.730249 16 17 18 19 16 H 0.000000 17 H 1.743722 0.000000 18 O 3.674741 3.137156 0.000000 19 O 2.888443 3.222300 2.446562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224083 0.7401508 0.6793376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8995841043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000159 -0.000001 0.000661 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) = -0.748339964286E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 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=6.82D-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 0.003349496 0.000357987 0.007934328 2 6 0.003339518 -0.000373886 0.007924514 3 6 0.000930909 -0.000688920 -0.001168007 4 6 -0.000504347 0.000266736 -0.003620516 5 6 -0.000501351 -0.000262043 -0.003626137 6 6 0.000941183 0.000686065 -0.001168118 7 1 -0.000048346 -0.000056357 -0.000273636 8 1 -0.000098901 -0.000004988 -0.000442322 9 1 -0.000098697 0.000005962 -0.000443488 10 1 -0.000047135 0.000056204 -0.000273702 11 16 -0.010177075 0.000020172 -0.019297539 12 6 0.005656508 0.000230286 0.012231242 13 1 0.000625796 0.000337347 0.002130324 14 1 -0.000036367 -0.001392521 0.000903679 15 6 0.005682800 -0.000266869 0.012262817 16 1 -0.000034856 0.001390635 0.000906954 17 1 0.000628189 -0.000341048 0.002132915 18 8 -0.005032170 0.000019264 -0.010525797 19 8 -0.004575155 0.000015973 -0.005587508 ------------------------------------------------------------------- Cartesian Forces: Max 0.019297539 RMS 0.004636889 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 = 0.000000897 at pt 33 Maximum DWI gradient std dev = 0.002851450 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 4.64223 # 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 -0.707118 0.711666 -0.576495 2 6 0 -0.706947 -0.711151 -0.577016 3 6 0 -1.820003 -1.412497 -0.117088 4 6 0 -2.910272 -0.699040 0.402957 5 6 0 -2.910451 0.698229 0.403486 6 6 0 -1.820379 1.412370 -0.116049 7 1 0 -1.822533 -2.500489 -0.106464 8 1 0 -3.753480 -1.242629 0.827777 9 1 0 -3.753794 1.241273 0.828735 10 1 0 -1.823218 2.500352 -0.104629 11 16 0 1.624046 0.000056 0.176527 12 6 0 0.672486 -1.260519 -0.751802 13 1 0 0.786233 -2.297802 -0.409679 14 1 0 0.992974 -1.280871 -1.810411 15 6 0 0.672237 1.261371 -0.750848 16 1 0 0.992734 1.282548 -1.809433 17 1 0 0.785843 2.298393 -0.407931 18 8 0 1.365198 -0.000684 1.600272 19 8 0 3.017191 0.000201 -0.201966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422817 0.000000 3 C 2.441647 1.393670 0.000000 4 C 2.793440 2.411459 1.402909 0.000000 5 C 2.411476 2.793415 2.432127 1.397270 0.000000 6 C 1.393681 2.441631 2.824867 2.432136 1.402915 7 H 3.432640 2.160482 1.088047 2.165157 3.416931 8 H 3.882212 3.396656 2.158693 1.089477 2.158159 9 H 3.396673 3.882186 3.417107 2.158155 1.089477 10 H 2.160494 3.432632 3.912871 3.416935 2.165157 11 S 2.551030 2.550915 3.734031 4.593479 4.593541 12 C 2.413204 1.495056 2.576521 3.805901 4.243680 13 H 3.363751 2.185188 2.768003 4.108596 4.827308 14 H 2.895353 2.176138 3.285957 4.524694 4.904580 15 C 1.495057 2.413132 3.709782 4.243683 3.805951 16 H 2.176130 2.895272 4.247210 4.904571 4.524742 17 H 2.185189 3.363683 4.543758 4.827361 4.108711 18 O 3.088729 3.088548 3.884333 4.494542 4.494658 19 O 3.810109 3.809972 5.039977 5.999141 5.999229 6 7 8 9 10 6 C 0.000000 7 H 3.912872 0.000000 8 H 3.417119 2.486680 0.000000 9 H 2.158700 4.313369 2.483902 0.000000 10 H 1.088046 5.000842 4.313375 2.486679 0.000000 11 S 3.734205 4.267518 5.557533 5.557621 4.267804 12 C 3.709837 2.859913 4.699421 5.324379 4.559772 13 H 4.543788 2.634137 4.822206 5.888171 5.470335 14 H 4.247277 3.509698 5.430500 5.988164 5.013809 15 C 2.576607 4.559682 5.324382 4.699493 2.860064 16 H 3.286032 5.013701 5.988150 5.430577 3.509842 17 H 2.768145 5.470263 5.888231 4.822360 2.634384 18 O 3.884633 4.395862 5.323536 5.323702 4.396346 19 O 5.040207 5.448440 6.960386 6.960520 5.448833 11 12 13 14 15 11 S 0.000000 12 C 1.832023 0.000000 13 H 2.515098 1.098153 0.000000 14 H 2.446824 1.106246 1.743255 0.000000 15 C 1.832179 2.521891 3.577304 2.772822 0.000000 16 H 2.446911 2.772785 3.849787 2.563420 1.106241 17 H 2.515259 3.577284 4.596195 3.849804 1.098141 18 O 1.447084 2.756680 3.106743 3.661992 2.756945 19 O 1.443645 2.718341 3.209538 2.885428 2.718572 16 17 18 19 16 H 0.000000 17 H 1.743260 0.000000 18 O 3.662171 3.107134 0.000000 19 O 2.885617 3.209832 2.444820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367063 0.7427269 0.6799191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2074564263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.000081 -0.000001 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769218171332E-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=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-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=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002996680 0.000292470 0.007180901 2 6 0.002987875 -0.000307838 0.007172078 3 6 0.000782728 -0.000572156 -0.000724309 4 6 -0.000600760 0.000168125 -0.003631310 5 6 -0.000597488 -0.000162976 -0.003636448 6 6 0.000793178 0.000568994 -0.000723754 7 1 -0.000043148 -0.000045206 -0.000244282 8 1 -0.000141311 0.000005493 -0.000493839 9 1 -0.000141041 -0.000004423 -0.000494950 10 1 -0.000041813 0.000045046 -0.000244247 11 16 -0.005720276 0.000011969 -0.014584939 12 6 0.003547524 -0.001692437 0.009810015 13 1 0.000359275 0.000194175 0.001846578 14 1 -0.000073810 -0.001348212 0.000804102 15 6 0.003566058 0.001665140 0.009835982 16 1 -0.000072588 0.001346903 0.000807021 17 1 0.000360911 -0.000197188 0.001848889 18 8 -0.004791746 0.000016993 -0.008358755 19 8 -0.003170248 0.000015128 -0.006168732 ------------------------------------------------------------------- Cartesian Forces: Max 0.014584939 RMS 0.003685615 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 = 0.000000436 at pt 33 Maximum DWI gradient std dev = 0.003459909 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.88611 # 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 -0.702916 0.712031 -0.566272 2 6 0 -0.702757 -0.711538 -0.566805 3 6 0 -1.818959 -1.413275 -0.117878 4 6 0 -2.911329 -0.698821 0.397494 5 6 0 -2.911502 0.698018 0.398016 6 6 0 -1.819319 1.413143 -0.116838 7 1 0 -1.823270 -2.501260 -0.110442 8 1 0 -3.756425 -1.242484 0.818542 9 1 0 -3.756734 1.241148 0.819481 10 1 0 -1.823930 2.501120 -0.108604 11 16 0 1.621809 0.000061 0.169371 12 6 0 0.676632 -1.263890 -0.738394 13 1 0 0.790802 -2.296157 -0.378664 14 1 0 0.991623 -1.304355 -1.798203 15 6 0 0.676405 1.264707 -0.737406 16 1 0 0.991402 1.306014 -1.797178 17 1 0 0.790436 2.296700 -0.376876 18 8 0 1.360076 -0.000666 1.591912 19 8 0 3.014307 0.000217 -0.209176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423570 0.000000 3 C 2.442036 1.392795 0.000000 4 C 2.792210 2.409943 1.403326 0.000000 5 C 2.409959 2.792183 2.432562 1.396839 0.000000 6 C 1.392805 2.442018 2.826418 2.432574 1.403333 7 H 3.433398 2.160306 1.088019 2.165793 3.417332 8 H 3.880948 3.394993 2.158663 1.089513 2.157843 9 H 3.395008 3.880921 3.417539 2.157837 1.089513 10 H 2.160318 3.433388 3.914410 3.417337 2.165792 11 S 2.540161 2.540066 3.730806 4.592364 4.592421 12 C 2.415998 1.495743 2.575913 3.805654 4.244434 13 H 3.363865 2.185665 2.767371 4.106054 4.824456 14 H 2.907736 2.176855 3.276390 4.518937 4.905840 15 C 1.495748 2.415934 3.712445 4.244440 3.805706 16 H 2.176846 2.907664 4.255904 4.905839 4.518983 17 H 2.185668 3.363807 4.543120 4.824506 4.106165 18 O 3.069468 3.069313 3.876224 4.489872 4.489981 19 O 3.801571 3.801455 5.036542 5.997488 5.997568 6 7 8 9 10 6 C 0.000000 7 H 3.914411 0.000000 8 H 3.417553 2.486889 0.000000 9 H 2.158669 4.313776 2.483632 0.000000 10 H 1.088018 5.002381 4.313781 2.486886 0.000000 11 S 3.730962 4.266552 5.557944 5.558027 4.266812 12 C 3.712494 2.859181 4.698563 5.325122 4.563414 13 H 4.543148 2.635789 4.818797 5.884570 5.470249 14 H 4.255958 3.493529 5.421729 5.989887 5.026303 15 C 2.576000 4.563329 5.325125 4.698635 2.859333 16 H 3.276458 5.026211 5.989883 5.421800 3.493660 17 H 2.767510 5.470180 5.884623 4.818943 2.636032 18 O 3.876498 4.391432 5.321541 5.321701 4.391878 19 O 5.036747 5.446952 6.960123 6.960247 5.447308 11 12 13 14 15 11 S 0.000000 12 C 1.820706 0.000000 13 H 2.502705 1.099097 0.000000 14 H 2.443354 1.106369 1.743299 0.000000 15 C 1.820814 2.528598 3.580717 2.797272 0.000000 16 H 2.443408 2.797233 3.876604 2.610369 1.106367 17 H 2.502822 3.580706 4.592858 3.876628 1.099088 18 O 1.446419 2.737364 3.078396 3.650787 2.737572 19 O 1.443035 2.709754 3.200943 2.884123 2.709935 16 17 18 19 16 H 0.000000 17 H 1.743303 0.000000 18 O 3.650927 3.078719 0.000000 19 O 2.884268 3.201181 2.445486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488054 0.7450405 0.6801460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4575991334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000017 -0.000001 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786611619919E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=6.49D-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=6.12D-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 0.002536277 0.000227160 0.006333980 2 6 0.002529105 -0.000241376 0.006326804 3 6 0.000603273 -0.000438190 -0.000346188 4 6 -0.000785936 0.000105305 -0.003575200 5 6 -0.000782649 -0.000099887 -0.003579512 6 6 0.000613205 0.000435016 -0.000345022 7 1 -0.000035911 -0.000032797 -0.000196198 8 1 -0.000177896 0.000011407 -0.000527100 9 1 -0.000177582 -0.000010308 -0.000528079 10 1 -0.000034540 0.000032639 -0.000196061 11 16 -0.002392670 0.000005347 -0.010857446 12 6 0.002076082 -0.002700152 0.007898047 13 1 0.000164274 0.000109858 0.001565826 14 1 -0.000112984 -0.001249533 0.000709593 15 6 0.002087780 0.002680799 0.007917971 16 1 -0.000112146 0.001248789 0.000712081 17 1 0.000165246 -0.000112296 0.001567814 18 8 -0.004174712 0.000014431 -0.006428535 19 8 -0.001988216 0.000013788 -0.006452776 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857446 RMS 0.002983331 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 = 0.000000106 at pt 32 Maximum DWI gradient std dev = 0.004208592 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 5.13006 # 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 -0.698810 0.712351 -0.555715 2 6 0 -0.698663 -0.711882 -0.556259 3 6 0 -1.818068 -1.413960 -0.118214 4 6 0 -2.912965 -0.698648 0.391178 5 6 0 -2.913133 0.697855 0.391693 6 6 0 -1.818411 1.413822 -0.117171 7 1 0 -1.823982 -2.501927 -0.113980 8 1 0 -3.760641 -1.242256 0.807156 9 1 0 -3.760944 1.240943 0.808076 10 1 0 -1.824614 2.501784 -0.112139 11 16 0 1.621012 0.000063 0.163078 12 6 0 0.679424 -1.268929 -0.725505 13 1 0 0.792951 -2.295654 -0.347612 14 1 0 0.989370 -1.329513 -1.785722 15 6 0 0.679213 1.269716 -0.724486 16 1 0 0.989163 1.331163 -1.784652 17 1 0 0.792599 2.296151 -0.345784 18 8 0 1.355082 -0.000648 1.584376 19 8 0 3.012274 0.000235 -0.217882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424233 0.000000 3 C 2.442404 1.392072 0.000000 4 C 2.791058 2.408515 1.403549 0.000000 5 C 2.408530 2.791030 2.432886 1.396503 0.000000 6 C 1.392080 2.442386 2.827782 2.432899 1.403556 7 H 3.434054 2.160143 1.087992 2.166306 3.417684 8 H 3.879782 3.393510 2.158560 1.089542 2.157524 9 H 3.393523 3.879755 3.417790 2.157519 1.089543 10 H 2.160154 3.434044 3.915754 3.417689 2.166306 11 S 2.530927 2.530850 3.729055 4.593166 4.593217 12 C 2.419468 1.496017 2.574354 3.804926 4.245331 13 H 3.364038 2.185584 2.765398 4.102445 4.821071 14 H 2.920972 2.177729 3.266408 4.512771 4.907228 15 C 1.496025 2.419416 3.715655 4.245340 3.804975 16 H 2.177722 2.920914 4.265356 4.907237 4.512812 17 H 2.185588 3.363989 4.542278 4.821114 4.102545 18 O 3.050709 3.050580 3.868480 4.486329 4.486430 19 O 3.793861 3.793765 5.034091 5.997320 5.997391 6 7 8 9 10 6 C 0.000000 7 H 3.915755 0.000000 8 H 3.417805 2.487149 0.000000 9 H 2.158565 4.314057 2.483200 0.000000 10 H 1.087991 5.003712 4.314063 2.487144 0.000000 11 S 3.729193 4.266697 5.560610 5.560688 4.266930 12 C 3.715696 2.856797 4.697227 5.326180 4.567789 13 H 4.542304 2.635427 4.814388 5.880569 5.470146 14 H 4.265393 3.476237 5.412322 5.991704 5.039665 15 C 2.574437 4.567713 5.326184 4.697294 2.856941 16 H 3.266466 5.039595 5.991711 5.412384 3.476348 17 H 2.765528 5.470081 5.880612 4.814521 2.635656 18 O 3.868726 4.387170 5.321304 5.321457 4.387573 19 O 5.034271 5.446190 6.961814 6.961927 5.446505 11 12 13 14 15 11 S 0.000000 12 C 1.812873 0.000000 13 H 2.493352 1.099934 0.000000 14 H 2.442246 1.106254 1.743608 0.000000 15 C 1.812946 2.538645 3.587037 2.824608 0.000000 16 H 2.442276 2.824572 3.906070 2.660677 1.106253 17 H 2.493437 3.587031 4.591805 3.906095 1.099927 18 O 1.445963 2.720404 3.052150 3.641042 2.720564 19 O 1.442477 2.703820 3.195829 2.884180 2.703960 16 17 18 19 16 H 0.000000 17 H 1.743611 0.000000 18 O 3.641149 3.052407 0.000000 19 O 2.884287 3.196020 2.448350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589892 0.7469594 0.6799905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6482380191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000115 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) = -0.801313896919E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-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=9.75D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038734 0.000169560 0.005480500 2 6 0.002033329 -0.000182194 0.005475229 3 6 0.000399817 -0.000306872 -0.000053327 4 6 -0.001023298 0.000067072 -0.003473262 5 6 -0.001020231 -0.000061621 -0.003476489 6 6 0.000408660 0.000303956 -0.000051737 7 1 -0.000028505 -0.000021607 -0.000137009 8 1 -0.000205199 0.000013488 -0.000540378 9 1 -0.000204867 -0.000012424 -0.000541155 10 1 -0.000027196 0.000021458 -0.000136788 11 16 -0.000185386 0.000001231 -0.008088617 12 6 0.001168538 -0.002934608 0.006477684 13 1 0.000047401 0.000073776 0.001308897 14 1 -0.000137470 -0.001104637 0.000626790 15 6 0.001175163 0.002920982 0.006492224 16 1 -0.000136986 0.001104303 0.000628850 17 1 0.000047878 -0.000075779 0.001310533 18 8 -0.003232572 0.000011816 -0.004854355 19 8 -0.001117809 0.000012100 -0.006447591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008088617 RMS 0.002473893 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.005029255 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 = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 5.37414 # 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 -0.695027 0.712617 -0.545066 2 6 0 -0.694889 -0.712172 -0.545619 3 6 0 -1.817458 -1.414507 -0.118090 4 6 0 -2.915397 -0.698506 0.384013 5 6 0 -2.915559 0.697724 0.384523 6 6 0 -1.817784 1.414364 -0.117044 7 1 0 -1.824651 -2.502452 -0.116622 8 1 0 -3.766215 -1.242005 0.793732 9 1 0 -3.766510 1.240717 0.794636 10 1 0 -1.825252 2.502305 -0.114775 11 16 0 1.621448 0.000063 0.157569 12 6 0 0.681233 -1.274761 -0.712969 13 1 0 0.793392 -2.295651 -0.317140 14 1 0 0.986348 -1.355061 -1.773016 15 6 0 0.681033 1.275523 -0.711924 16 1 0 0.986152 1.356707 -1.771903 17 1 0 0.793048 2.296105 -0.315273 18 8 0 1.350902 -0.000632 1.577743 19 8 0 3.011014 0.000252 -0.227893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424789 0.000000 3 C 2.442707 1.391480 0.000000 4 C 2.790071 2.407293 1.403651 0.000000 5 C 2.407305 2.790044 2.433098 1.396231 0.000000 6 C 1.391486 2.442688 2.828871 2.433112 1.403657 7 H 3.434572 2.159977 1.087970 2.166699 3.417946 8 H 3.878803 3.392289 2.158432 1.089564 2.157224 9 H 3.392300 3.878778 3.417907 2.157219 1.089565 10 H 2.159987 3.434561 3.916821 3.417952 2.166698 11 S 2.523388 2.523326 3.728683 4.595894 4.595941 12 C 2.423211 1.496070 2.572327 3.804102 4.246422 13 H 3.364078 2.185083 2.762712 4.098489 4.817567 14 H 2.934310 2.178616 3.256323 4.506379 4.908542 15 C 1.496077 2.423170 3.719054 4.246431 3.804145 16 H 2.178611 2.934269 4.274922 4.908560 4.506415 17 H 2.185088 3.364038 4.541174 4.817599 4.098573 18 O 3.033293 3.033186 3.861787 4.484789 4.484882 19 O 3.787189 3.787112 5.032667 5.998753 5.998816 6 7 8 9 10 6 C 0.000000 7 H 3.916822 0.000000 8 H 3.417922 2.487396 0.000000 9 H 2.158436 4.314224 2.482722 0.000000 10 H 1.087969 5.004757 4.314229 2.487391 0.000000 11 S 3.728804 4.267712 5.565460 5.565534 4.267918 12 C 3.719087 2.853474 4.695851 5.327562 4.572366 13 H 4.541200 2.633843 4.809805 5.876620 5.469793 14 H 4.274940 3.458593 5.402576 5.993376 5.053131 15 C 2.572400 4.572301 5.327566 4.695910 2.853602 16 H 3.256369 5.053086 5.993394 5.402626 3.458679 17 H 2.762826 5.469731 5.876648 4.809918 2.634049 18 O 3.862006 4.383391 5.323585 5.323731 4.383750 19 O 5.032821 5.446060 6.965468 6.965569 5.446332 11 12 13 14 15 11 S 0.000000 12 C 1.807489 0.000000 13 H 2.486228 1.100672 0.000000 14 H 2.442719 1.106003 1.743994 0.000000 15 C 1.807540 2.550284 3.594686 2.852912 0.000000 16 H 2.442734 2.852883 3.936142 2.711769 1.106004 17 H 2.486289 3.594683 4.591756 3.936164 1.100666 18 O 1.445714 2.705407 3.027955 3.632488 2.705527 19 O 1.442038 2.699784 3.193272 2.885056 2.699892 16 17 18 19 16 H 0.000000 17 H 1.743998 0.000000 18 O 3.632567 3.028153 0.000000 19 O 2.885135 3.193422 2.452814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679128 0.7484004 0.6794569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7866243251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000195 0.000000 0.000596 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) = -0.813854238766E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-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= 43 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=5.58D-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 0.001560246 0.000124570 0.004691544 2 6 0.001556430 -0.000135447 0.004688002 3 6 0.000188104 -0.000192182 0.000151892 4 6 -0.001266369 0.000044101 -0.003347633 5 6 -0.001263660 -0.000038837 -0.003349708 6 6 0.000195537 0.000189683 0.000153689 7 1 -0.000023171 -0.000012868 -0.000077472 8 1 -0.000222362 0.000013198 -0.000537088 9 1 -0.000222030 -0.000012218 -0.000537628 10 1 -0.000022005 0.000012732 -0.000077202 11 16 0.001145241 -0.000000603 -0.006059300 12 6 0.000649070 -0.002691928 0.005420150 13 1 -0.000008986 0.000066043 0.001083911 14 1 -0.000144978 -0.000935245 0.000554343 15 6 0.000652428 0.002681999 0.005430418 16 1 -0.000144751 0.000935115 0.000556014 17 1 -0.000008820 -0.000067712 0.001085182 18 8 -0.002073462 0.000009332 -0.003609868 19 8 -0.000546462 0.000010267 -0.006219246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219246 RMS 0.002088612 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 = 0.005780163 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 5.61830 # 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 -0.691723 0.712833 -0.534449 2 6 0 -0.691593 -0.712413 -0.535009 3 6 0 -1.817251 -1.414901 -0.117549 4 6 0 -2.918797 -0.698383 0.375974 5 6 0 -2.918953 0.697613 0.376480 6 6 0 -1.817561 1.414752 -0.116498 7 1 0 -1.825319 -2.502826 -0.118087 8 1 0 -3.773179 -1.241777 0.778388 9 1 0 -3.773465 1.240517 0.779280 10 1 0 -1.825888 2.502675 -0.116231 11 16 0 1.622883 0.000062 0.152756 12 6 0 0.682374 -1.280673 -0.700632 13 1 0 0.792853 -2.295638 -0.287650 14 1 0 0.982766 -1.379891 -1.760112 15 6 0 0.682179 1.281414 -0.699565 16 1 0 0.982575 1.381537 -1.758961 17 1 0 0.792511 2.296050 -0.285748 18 8 0 1.348264 -0.000617 1.572049 19 8 0 3.010367 0.000270 -0.239012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425246 0.000000 3 C 2.442922 1.390995 0.000000 4 C 2.789311 2.406351 1.403697 0.000000 5 C 2.406361 2.789286 2.433213 1.395996 0.000000 6 C 1.391001 2.442905 2.829653 2.433226 1.403702 7 H 3.434947 2.159800 1.087955 2.166981 3.418105 8 H 3.878068 3.391373 2.158316 1.089580 2.156958 9 H 3.391382 3.878045 3.417941 2.156954 1.089580 10 H 2.159807 3.434937 3.917585 3.418111 2.166980 11 S 2.517478 2.517428 3.729573 4.600491 4.600533 12 C 2.426896 1.496040 2.570239 3.803495 4.247745 13 H 3.363892 2.184346 2.759942 4.094871 4.814366 14 H 2.947144 2.179423 3.246435 4.499946 4.909629 15 C 1.496047 2.426865 3.722366 4.247753 3.803531 16 H 2.179419 2.947121 4.284078 4.909655 4.499975 17 H 2.184349 3.363859 4.539858 4.814386 4.094937 18 O 3.017928 3.017841 3.856868 4.486121 4.486206 19 O 3.781601 3.781539 5.032232 6.001776 6.001829 6 7 8 9 10 6 C 0.000000 7 H 3.917586 0.000000 8 H 3.417955 2.487584 0.000000 9 H 2.158319 4.314297 2.482295 0.000000 10 H 1.087954 5.005501 4.314303 2.487577 0.000000 11 S 3.729679 4.269415 5.572349 5.572418 4.269596 12 C 3.722392 2.849832 4.694781 5.329263 4.576748 13 H 4.539884 2.631825 4.805800 5.873159 5.469094 14 H 4.284078 3.441304 5.392780 5.994730 5.066083 15 C 2.570301 4.576694 5.329264 4.694830 2.849940 16 H 3.246467 5.066064 5.994757 5.392817 3.441362 17 H 2.760038 5.469036 5.873171 4.805890 2.632004 18 O 3.857060 4.380552 5.329124 5.329260 4.380867 19 O 5.032361 5.446464 6.970960 6.971049 5.446693 11 12 13 14 15 11 S 0.000000 12 C 1.803638 0.000000 13 H 2.480553 1.101324 0.000000 14 H 2.443990 1.105703 1.744364 0.000000 15 C 1.803673 2.562086 3.602391 2.880564 0.000000 16 H 2.443999 2.880545 3.965143 2.761427 1.105704 17 H 2.480597 3.602388 4.591688 3.965159 1.101320 18 O 1.445617 2.692031 3.005675 3.624815 2.692119 19 O 1.441733 2.696935 3.192322 2.886131 2.697016 16 17 18 19 16 H 0.000000 17 H 1.744367 0.000000 18 O 3.624873 3.005819 0.000000 19 O 2.886188 3.192441 2.458156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761772 0.7493094 0.6785568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8807068955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000258 0.000000 0.000565 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) = -0.824602671053E-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=8.78D-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=9.50D-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 0.001134239 0.000092106 0.004007600 2 6 0.001131676 -0.000101230 0.004005391 3 6 -0.000015618 -0.000101004 0.000277762 4 6 -0.001475925 0.000029864 -0.003213306 5 6 -0.001473611 -0.000024968 -0.003214327 6 6 -0.000009651 0.000098959 0.000279573 7 1 -0.000021472 -0.000006561 -0.000026998 8 1 -0.000230336 0.000011979 -0.000522933 9 1 -0.000230019 -0.000011110 -0.000523244 10 1 -0.000020490 0.000006439 -0.000026717 11 16 0.001881194 -0.000000990 -0.004539920 12 6 0.000350432 -0.002243973 0.004597342 13 1 -0.000029679 0.000068738 0.000890754 14 1 -0.000141137 -0.000764017 0.000488173 15 6 0.000351910 0.002236368 0.004604383 16 1 -0.000141068 0.000763933 0.000489491 17 1 -0.000029677 -0.000070120 0.000891670 18 8 -0.000822127 0.000007105 -0.002611506 19 8 -0.000208640 0.000008481 -0.005853190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853190 RMS 0.001788773 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 = 0.006350774 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 5.86244 # 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 -0.689008 0.713006 -0.523930 2 6 0 -0.688883 -0.712610 -0.524495 3 6 0 -1.817553 -1.415143 -0.116671 4 6 0 -2.923249 -0.698271 0.367056 5 6 0 -2.923399 0.697514 0.367561 6 6 0 -1.817847 1.414989 -0.115615 7 1 0 -1.826087 -2.503059 -0.118323 8 1 0 -3.781495 -1.241602 0.761276 9 1 0 -3.781772 1.240369 0.762161 10 1 0 -1.826627 2.502903 -0.116458 11 16 0 1.625107 0.000061 0.148605 12 6 0 0.683029 -1.286186 -0.688462 13 1 0 0.791844 -2.295334 -0.259559 14 1 0 0.978789 -1.403103 -1.747136 15 6 0 0.682836 1.286907 -0.687380 16 1 0 0.978600 1.404748 -1.745951 17 1 0 0.791501 2.295708 -0.257629 18 8 0 1.347865 -0.000604 1.567380 19 8 0 3.010155 0.000286 -0.251027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425616 0.000000 3 C 2.443050 1.390600 0.000000 4 C 2.788798 2.405715 1.403732 0.000000 5 C 2.405723 2.788777 2.433248 1.395784 0.000000 6 C 1.390604 2.443035 2.830133 2.433260 1.403736 7 H 3.435192 2.159610 1.087950 2.167168 3.418164 8 H 3.877593 3.390766 2.158235 1.089589 2.156736 9 H 3.390772 3.877573 3.417931 2.156732 1.089589 10 H 2.159616 3.435183 3.918057 3.418169 2.167168 11 S 2.513110 2.513069 3.731632 4.606835 4.606874 12 C 2.430293 1.496000 2.568362 3.803289 4.249303 13 H 3.363469 2.183520 2.757554 4.092087 4.811803 14 H 2.959003 2.180083 3.236988 4.493607 4.910357 15 C 1.496006 2.430271 3.725417 4.249308 3.803317 16 H 2.180082 2.958996 4.292413 4.910389 4.493630 17 H 2.183521 3.363440 4.538441 4.811809 4.092135 18 O 3.005274 3.005202 3.854455 4.491095 4.491173 19 O 3.777069 3.777021 5.032718 6.006271 6.006317 6 7 8 9 10 6 C 0.000000 7 H 3.918058 0.000000 8 H 3.417942 2.487687 0.000000 9 H 2.158236 4.314303 2.481971 0.000000 10 H 1.087950 5.005963 4.314308 2.487681 0.000000 11 S 3.731724 4.271721 5.581079 5.581143 4.271878 12 C 3.725437 2.846314 4.694220 5.331251 4.580694 13 H 4.538470 2.629955 4.802904 5.870526 5.468084 14 H 4.292398 3.424947 5.383170 5.995620 5.078027 15 C 2.568411 4.580651 5.331249 4.694258 2.846402 16 H 3.237007 5.078031 5.995654 5.383195 3.424980 17 H 2.757631 5.468028 5.870521 4.802971 2.630104 18 O 3.854622 4.379253 5.338560 5.338686 4.379527 19 O 5.032825 5.447347 6.978077 6.978154 5.447537 11 12 13 14 15 11 S 0.000000 12 C 1.800729 0.000000 13 H 2.475836 1.101897 0.000000 14 H 2.445492 1.105411 1.744680 0.000000 15 C 1.800754 2.573094 3.609344 2.906343 0.000000 16 H 2.445497 2.906333 3.991847 2.807852 1.105412 17 H 2.475867 3.609342 4.591042 3.991856 1.101895 18 O 1.445609 2.680216 2.985407 3.617905 2.680278 19 O 1.441549 2.694787 3.192310 2.886917 2.694849 16 17 18 19 16 H 0.000000 17 H 1.744683 0.000000 18 O 3.617946 2.985506 0.000000 19 O 2.886958 3.192402 2.463699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841111 0.7496490 0.6773052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9351779548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000307 0.000000 0.000526 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) = -0.833887164902E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=7.45D-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=5.19D-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 0.000776009 0.000068977 0.003443029 2 6 0.000774342 -0.000076471 0.003441711 3 6 -0.000198893 -0.000034946 0.000336726 4 6 -0.001628353 0.000020164 -0.003077884 5 6 -0.001626413 -0.000015758 -0.003078075 6 6 -0.000194249 0.000033319 0.000338440 7 1 -0.000023666 -0.000002135 0.000009053 8 1 -0.000230809 0.000010764 -0.000503053 9 1 -0.000230520 -0.000010007 -0.000503176 10 1 -0.000022877 0.000002023 0.000009320 11 16 0.002243856 -0.000000716 -0.003371028 12 6 0.000162420 -0.001765409 0.003932440 13 1 -0.000033868 0.000070705 0.000728061 14 1 -0.000132164 -0.000607550 0.000425748 15 6 0.000162926 0.001759343 0.003937087 16 1 -0.000132179 0.000607427 0.000426744 17 1 -0.000033931 -0.000071821 0.000728659 18 8 0.000402322 0.000005215 -0.001794848 19 8 -0.000033955 0.000006877 -0.005428955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428955 RMS 0.001560339 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 = 0.006614586 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 = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 6.10653 # 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 -0.686947 0.713141 -0.513583 2 6 0 -0.686826 -0.712767 -0.514151 3 6 0 -1.818430 -1.415255 -0.115577 4 6 0 -2.928712 -0.698166 0.357337 5 6 0 -2.928856 0.697423 0.357842 6 6 0 -1.818711 1.415096 -0.114516 7 1 0 -1.827090 -2.503173 -0.117516 8 1 0 -3.791001 -1.241486 0.742660 9 1 0 -3.791268 1.240280 0.743544 10 1 0 -1.827603 2.503014 -0.115641 11 16 0 1.627925 0.000061 0.145127 12 6 0 0.683273 -1.291025 -0.676558 13 1 0 0.790646 -2.294670 -0.233344 14 1 0 0.974530 -1.424009 -1.734324 15 6 0 0.683081 1.291728 -0.675464 16 1 0 0.974341 1.425651 -1.733110 17 1 0 0.790299 2.295009 -0.231393 18 8 0 1.350236 -0.000593 1.563851 19 8 0 3.010205 0.000301 -0.263681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425908 0.000000 3 C 2.443099 1.390280 0.000000 4 C 2.788512 2.405359 1.403777 0.000000 5 C 2.405366 2.788495 2.433224 1.395589 0.000000 6 C 1.390283 2.443087 2.830351 2.433233 1.403780 7 H 3.435328 2.159416 1.087955 2.167281 3.418138 8 H 3.877353 3.390431 2.158194 1.089594 2.156559 9 H 3.390435 3.877337 3.417900 2.156556 1.089594 10 H 2.159420 3.435320 3.918279 3.418143 2.167280 11 S 2.510182 2.510148 3.734762 4.614703 4.614738 12 C 2.433258 1.495971 2.566836 3.803531 4.251044 13 H 3.362847 2.182703 2.755815 4.090397 4.810074 14 H 2.969533 2.180549 3.228164 4.487448 4.910606 15 C 1.495976 2.433242 3.728108 4.251047 3.803552 16 H 2.180549 2.969540 4.299620 4.910640 4.487465 17 H 2.182703 3.362821 4.537063 4.810066 4.090427 18 O 2.995875 2.995815 3.855152 4.500187 4.500257 19 O 3.773529 3.773492 5.034029 6.012008 6.012047 6 7 8 9 10 6 C 0.000000 7 H 3.918280 0.000000 8 H 3.417910 2.487711 0.000000 9 H 2.158195 4.314263 2.481766 0.000000 10 H 1.087954 5.006187 4.314266 2.487705 0.000000 11 S 3.734841 4.274610 5.591354 5.591413 4.274745 12 C 3.728124 2.843195 4.694226 5.333452 4.584087 13 H 4.537095 2.628580 4.801382 5.868911 5.466886 14 H 4.299592 3.409947 5.373923 5.995923 5.088575 15 C 2.566875 4.584053 5.333447 4.694255 2.843263 16 H 3.228173 5.088597 5.995961 5.373938 3.409956 17 H 2.755874 5.466832 5.868892 4.801428 2.628702 18 O 3.855298 4.380104 5.352242 5.352358 4.380343 19 O 5.034116 5.448685 6.986498 6.986564 5.448841 11 12 13 14 15 11 S 0.000000 12 C 1.798454 0.000000 13 H 2.471854 1.102393 0.000000 14 H 2.446883 1.105162 1.744936 0.000000 15 C 1.798472 2.582753 3.615147 2.929395 0.000000 16 H 2.446887 2.929394 4.015449 2.849661 1.105163 17 H 2.471876 3.615143 4.589679 4.015450 1.102392 18 O 1.445645 2.670110 2.967464 3.611818 2.670154 19 O 1.441465 2.693066 3.192844 2.887113 2.693112 16 17 18 19 16 H 0.000000 17 H 1.744938 0.000000 18 O 3.611845 2.967527 0.000000 19 O 2.887142 3.192915 2.468880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917757 0.7494112 0.6757329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9525136567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000347 0.000000 0.000474 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) = -0.842034059979E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.000488950 0.000051817 0.002994082 2 6 0.000487875 -0.000057886 0.002993315 3 6 -0.000353753 0.000008160 0.000343229 4 6 -0.001717253 0.000012762 -0.002944812 5 6 -0.001715640 -0.000008897 -0.002944443 6 6 -0.000350202 -0.000009430 0.000344810 7 1 -0.000028790 0.000000918 0.000029930 8 1 -0.000225753 0.000009912 -0.000480771 9 1 -0.000225503 -0.000009258 -0.000480758 10 1 -0.000028175 -0.000001020 0.000030175 11 16 0.002383664 -0.000000307 -0.002461116 12 6 0.000029682 -0.001341947 0.003394076 13 1 -0.000032314 0.000067843 0.000595414 14 1 -0.000121897 -0.000475246 0.000367561 15 6 0.000029738 0.001336981 0.003396966 16 1 -0.000121948 0.000475063 0.000368276 17 1 -0.000032388 -0.000068715 0.000595755 18 8 0.001499877 0.000003712 -0.001132109 19 8 0.000033829 0.000005537 -0.005009581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009581 RMS 0.001396635 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 = 0.006459940 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.35059 # 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 -0.685551 0.713240 -0.503494 2 6 0 -0.685434 -0.712885 -0.504064 3 6 0 -1.819892 -1.415268 -0.114413 4 6 0 -2.935008 -0.698071 0.346995 5 6 0 -2.935147 0.697340 0.347502 6 6 0 -1.820162 1.415105 -0.113346 7 1 0 -1.828443 -2.503198 -0.116018 8 1 0 -3.801398 -1.241423 0.722961 9 1 0 -3.801655 1.240242 0.723848 10 1 0 -1.828931 2.503035 -0.114133 11 16 0 1.631148 0.000061 0.142335 12 6 0 0.683140 -1.295074 -0.665059 13 1 0 0.789381 -2.293704 -0.209379 14 1 0 0.970082 -1.442216 -1.721934 15 6 0 0.682948 1.295761 -0.663956 16 1 0 0.969892 1.443851 -1.720698 17 1 0 0.789032 2.294013 -0.207415 18 8 0 1.355574 -0.000585 1.561521 19 8 0 3.010357 0.000314 -0.276692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426125 0.000000 3 C 2.443084 1.390024 0.000000 4 C 2.788402 2.405224 1.403834 0.000000 5 C 2.405229 2.788388 2.433160 1.395411 0.000000 6 C 1.390026 2.443074 2.830373 2.433168 1.403837 7 H 3.435377 2.159229 1.087966 2.167338 3.418054 8 H 3.877293 3.390306 2.158189 1.089594 2.156424 9 H 3.390310 3.877281 3.417864 2.156421 1.089594 10 H 2.159233 3.435371 3.918313 3.418058 2.167337 11 S 2.508549 2.508521 3.738817 4.623749 4.623780 12 C 2.435723 1.495947 2.565702 3.804163 4.252880 13 H 3.362089 2.181950 2.754810 4.089825 4.809217 14 H 2.978541 2.180794 3.220063 4.481511 4.910303 15 C 1.495950 2.435712 3.730400 4.252880 3.804177 16 H 2.180795 2.978558 4.305532 4.910338 4.481523 17 H 2.181949 3.362065 4.535846 4.809200 4.089841 18 O 2.989987 2.989937 3.859232 4.513386 4.513449 19 O 3.770867 3.770838 5.036022 6.018645 6.018677 6 7 8 9 10 6 C 0.000000 7 H 3.918313 0.000000 8 H 3.417871 2.487673 0.000000 9 H 2.158190 4.314196 2.481665 0.000000 10 H 1.087965 5.006233 4.314199 2.487668 0.000000 11 S 3.738886 4.278063 5.602764 5.602817 4.278178 12 C 3.730413 2.840608 4.694737 5.335754 4.586900 13 H 4.535880 2.627852 4.801230 5.868330 5.465651 14 H 4.305497 3.396526 5.365152 5.995573 5.097500 15 C 2.565731 4.586874 5.335747 4.694757 2.840661 16 H 3.220063 5.097536 5.995613 5.365158 3.396518 17 H 2.754854 5.465598 5.868300 4.801259 2.627951 18 O 3.859360 4.383511 5.370030 5.370136 4.383720 19 O 5.036093 5.450447 6.995801 6.995856 5.450573 11 12 13 14 15 11 S 0.000000 12 C 1.796658 0.000000 13 H 2.468528 1.102811 0.000000 14 H 2.447993 1.104976 1.745138 0.000000 15 C 1.796672 2.590836 3.619700 2.949285 0.000000 16 H 2.447996 2.949290 4.035590 2.886067 1.104976 17 H 2.468542 3.619696 4.587717 4.035585 1.102810 18 O 1.445693 2.661865 2.952128 3.606657 2.661895 19 O 1.441458 2.691617 3.193710 2.886579 2.691652 16 17 18 19 16 H 0.000000 17 H 1.745139 0.000000 18 O 3.606675 2.952165 0.000000 19 O 2.886598 3.193765 2.473324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990836 0.7486368 0.6738964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9357419693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000379 0.000000 0.000409 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) = -0.849351462116E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=6.48D-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 0.000268909 0.000038442 0.002645641 2 6 0.000268196 -0.000043334 0.002645189 3 6 -0.000476439 0.000033087 0.000313227 4 6 -0.001749936 0.000006833 -0.002816239 5 6 -0.001748601 -0.000003480 -0.002815544 6 6 -0.000473739 -0.000034075 0.000314678 7 1 -0.000035264 0.000002900 0.000038325 8 1 -0.000217275 0.000009339 -0.000457815 9 1 -0.000217065 -0.000008774 -0.000457721 10 1 -0.000034792 -0.000002988 0.000038546 11 16 0.002398208 0.000000018 -0.001757890 12 6 -0.000069421 -0.001002732 0.002970616 13 1 -0.000029730 0.000061035 0.000491867 14 1 -0.000112043 -0.000370373 0.000316237 15 6 -0.000069532 0.000998587 0.002972253 16 1 -0.000112105 0.000370140 0.000316721 17 1 -0.000029789 -0.000061703 0.000492022 18 8 0.002404643 0.000002597 -0.000613980 19 8 0.000035776 0.000004481 -0.004636136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636136 RMS 0.001287268 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 = 0.005918096 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 6.59467 # 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 -0.684767 0.713305 -0.493741 2 6 0 -0.684652 -0.712967 -0.494312 3 6 0 -1.821884 -1.415215 -0.113315 4 6 0 -2.941882 -0.697986 0.336264 5 6 0 -2.942016 0.697268 0.336774 6 6 0 -1.822145 1.415050 -0.112244 7 1 0 -1.830198 -2.503163 -0.114221 8 1 0 -3.812317 -1.241398 0.702670 9 1 0 -3.812565 1.240241 0.703562 10 1 0 -1.830667 2.502996 -0.112326 11 16 0 1.634609 0.000061 0.140199 12 6 0 0.682670 -1.298353 -0.654051 13 1 0 0.788091 -2.292539 -0.187748 14 1 0 0.965541 -1.457712 -1.710128 15 6 0 0.682477 1.299025 -0.652943 16 1 0 0.965348 1.459337 -1.708876 17 1 0 0.787739 2.292821 -0.185777 18 8 0 1.363688 -0.000578 1.560321 19 8 0 3.010481 0.000326 -0.289815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426273 0.000000 3 C 2.443023 1.389824 0.000000 4 C 2.788408 2.405238 1.403900 0.000000 5 C 2.405241 2.788398 2.433076 1.395254 0.000000 6 C 1.389825 2.443015 2.830265 2.433082 1.403901 7 H 3.435363 2.159061 1.087980 2.167358 3.417937 8 H 3.877349 3.390324 2.158209 1.089591 2.156323 9 H 3.390326 3.877340 3.417827 2.156321 1.089591 10 H 2.159064 3.435358 3.918221 3.417940 2.167358 11 S 2.508007 2.507984 3.743611 4.633571 4.633598 12 C 2.437694 1.495915 2.564926 3.805067 4.254713 13 H 3.361256 2.181284 2.754489 4.090218 4.809134 14 H 2.986039 2.180823 3.212687 4.475808 4.909455 15 C 1.495918 2.437687 3.732308 4.254711 3.805076 16 H 2.180825 2.986063 4.310166 4.909490 4.475816 17 H 2.181281 3.361234 4.534856 4.809109 4.090223 18 O 2.987469 2.987426 3.866540 4.530191 4.530248 19 O 3.768923 3.768900 5.038518 6.025797 6.025824 6 7 8 9 10 6 C 0.000000 7 H 3.918221 0.000000 8 H 3.417833 2.487601 0.000000 9 H 2.158209 4.314119 2.481639 0.000000 10 H 1.087980 5.006159 4.314121 2.487597 0.000000 11 S 3.743670 4.282026 5.614855 5.614902 4.282125 12 C 3.732319 2.838571 4.695619 5.338043 4.589181 13 H 4.534892 2.627776 4.802239 5.868645 5.464498 14 H 4.310126 3.384678 5.356894 5.994593 5.104798 15 C 2.564947 4.589160 5.338035 4.695633 2.838611 16 H 3.212680 5.104842 5.994632 5.356894 3.384656 17 H 2.754521 5.464447 5.868608 4.802254 2.627855 18 O 3.866654 4.389525 5.391311 5.391406 4.389708 19 O 5.038576 5.452564 7.005532 7.005579 5.452666 11 12 13 14 15 11 S 0.000000 12 C 1.795244 0.000000 13 H 2.465797 1.103158 0.000000 14 H 2.448768 1.104857 1.745298 0.000000 15 C 1.795254 2.597378 3.623105 2.966035 0.000000 16 H 2.448770 2.966045 4.052385 2.917050 1.104857 17 H 2.465806 3.623100 4.585360 4.052377 1.103157 18 O 1.445733 2.655457 2.939412 3.602443 2.655477 19 O 1.441505 2.690342 3.194787 2.885297 2.690368 16 17 18 19 16 H 0.000000 17 H 1.745299 0.000000 18 O 3.602454 2.939431 0.000000 19 O 2.885310 3.194829 2.476879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059314 0.7474142 0.6718697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8899091344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000400 0.000000 0.000340 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) = -0.856094208519E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=6.58D-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 0.000106777 0.000027887 0.002377486 2 6 0.000106289 -0.000031851 0.002377209 3 6 -0.000567085 0.000045648 0.000262234 4 6 -0.001740569 0.000002351 -0.002693988 5 6 -0.001739472 0.000000551 -0.002693144 6 6 -0.000565016 -0.000046404 0.000263572 7 1 -0.000041614 0.000004017 0.000038341 8 1 -0.000207182 0.000008842 -0.000435147 9 1 -0.000207012 -0.000008352 -0.000435012 10 1 -0.000041256 -0.000004093 0.000038545 11 16 0.002348181 0.000000215 -0.001223223 12 6 -0.000142674 -0.000747761 0.002649963 13 1 -0.000027740 0.000053094 0.000414433 14 1 -0.000103199 -0.000291582 0.000274356 15 6 -0.000142822 0.000744229 0.002650752 16 1 -0.000103259 0.000291317 0.000274669 17 1 -0.000027776 -0.000053604 0.000414458 18 8 0.003094658 0.000001818 -0.000229376 19 8 0.000000769 0.000003678 -0.004326128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326128 RMS 0.001216831 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005209057 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 6.83883 # 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 -0.684497 0.713341 -0.484360 2 6 0 -0.684384 -0.713017 -0.484933 3 6 0 -1.824311 -1.415126 -0.112382 4 6 0 -2.949083 -0.697913 0.325357 5 6 0 -2.949213 0.697206 0.325871 6 6 0 -1.824564 1.414957 -0.111305 7 1 0 -1.832345 -2.503091 -0.112442 8 1 0 -3.823426 -1.241400 0.682208 9 1 0 -3.823665 1.240264 0.683108 10 1 0 -1.832799 2.502920 -0.110538 11 16 0 1.638176 0.000061 0.138642 12 6 0 0.681920 -1.300968 -0.643524 13 1 0 0.786775 -2.291259 -0.168215 14 1 0 0.960994 -1.470822 -1.698919 15 6 0 0.681727 1.301626 -0.642415 16 1 0 0.960799 1.472435 -1.697656 17 1 0 0.786422 2.291519 -0.166244 18 8 0 1.374125 -0.000573 1.560080 19 8 0 3.010482 0.000337 -0.302895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426358 0.000000 3 C 2.442931 1.389671 0.000000 4 C 2.788481 2.405340 1.403967 0.000000 5 C 2.405343 2.788474 2.432985 1.395119 0.000000 6 C 1.389672 2.442925 2.830083 2.432989 1.403968 7 H 3.435303 2.158918 1.087995 2.167357 3.417808 8 H 3.877469 3.390426 2.158243 1.089585 2.156250 9 H 3.390428 3.877462 3.417794 2.156249 1.089585 10 H 2.158920 3.435300 3.918056 3.417810 2.167357 11 S 2.508328 2.508308 3.748944 4.643810 4.643835 12 C 2.439235 1.495869 2.564437 3.806125 4.256472 13 H 3.360388 2.180703 2.754723 4.091332 4.809642 14 H 2.992217 2.180665 3.205952 4.470323 4.908140 15 C 1.495871 2.439231 3.733885 4.256468 3.806131 16 H 2.180667 2.992244 4.313692 4.908174 4.470328 17 H 2.180699 3.360368 4.534098 4.809613 4.091330 18 O 2.987865 2.987827 3.876607 4.549830 4.549882 19 O 3.767515 3.767498 5.041334 6.033131 6.033153 6 7 8 9 10 6 C 0.000000 7 H 3.918056 0.000000 8 H 3.417798 2.487516 0.000000 9 H 2.158243 4.314042 2.481663 0.000000 10 H 1.087995 5.006012 4.314043 2.487513 0.000000 11 S 3.748996 4.286412 5.627235 5.627277 4.286497 12 C 3.733895 2.837019 4.696728 5.340235 4.591019 13 H 4.534133 2.628265 4.804100 5.869630 5.463483 14 H 4.313650 3.374201 5.349119 5.993079 5.110662 15 C 2.564452 4.591002 5.340225 4.696737 2.837049 16 H 3.205941 5.110711 5.993117 5.349115 3.374171 17 H 2.754746 5.463435 5.869590 4.804106 2.628329 18 O 3.876708 4.397883 5.415242 5.415328 4.398046 19 O 5.041381 5.454942 7.015314 7.015353 5.455025 11 12 13 14 15 11 S 0.000000 12 C 1.794126 0.000000 13 H 2.463573 1.103444 0.000000 14 H 2.449225 1.104803 1.745429 0.000000 15 C 1.794133 2.602594 3.625565 2.980043 0.000000 16 H 2.449227 2.980056 4.066309 2.943258 1.104803 17 H 2.463579 3.625560 4.582779 4.066298 1.103444 18 O 1.445756 2.650670 2.929032 3.599081 2.650684 19 O 1.441589 2.689168 3.196001 2.883330 2.689187 16 17 18 19 16 H 0.000000 17 H 1.745430 0.000000 18 O 3.599088 2.929041 0.000000 19 O 2.883337 3.196034 2.479585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122745 0.7458537 0.6697257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8214116711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000413 0.000000 0.000279 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) = -0.862443345518E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-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=7.45D-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 -0.000008826 0.000019559 0.002169403 2 6 -0.000009178 -0.000022819 0.002169222 3 6 -0.000629247 0.000050980 0.000203053 4 6 -0.001703344 -0.000000955 -0.002579549 5 6 -0.001702440 0.000003497 -0.002578661 6 6 -0.000627644 -0.000051563 0.000204295 7 1 -0.000046940 0.000004522 0.000033755 8 1 -0.000196631 0.000008311 -0.000413432 9 1 -0.000196493 -0.000007880 -0.000413281 10 1 -0.000046666 -0.000004584 0.000033941 11 16 0.002268906 0.000000305 -0.000824011 12 6 -0.000194742 -0.000564370 0.002414445 13 1 -0.000026658 0.000046204 0.000358401 14 1 -0.000095479 -0.000234742 0.000242651 15 6 -0.000194871 0.000561292 0.002414688 16 1 -0.000095534 0.000234462 0.000242847 17 1 -0.000026673 -0.000046603 0.000358348 18 8 0.003585255 0.000001305 0.000042079 19 8 -0.000052796 0.000003079 -0.004078196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078196 RMS 0.001169914 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 = 0.004572353 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.08308 # 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 -0.684631 0.713350 -0.475344 2 6 0 -0.684519 -0.713040 -0.475917 3 6 0 -1.827068 -1.415016 -0.111662 4 6 0 -2.956418 -0.697852 0.314419 5 6 0 -2.956545 0.697155 0.314936 6 6 0 -1.827314 1.414845 -0.110579 7 1 0 -1.834832 -2.502997 -0.110877 8 1 0 -3.834487 -1.241417 0.661855 9 1 0 -3.834720 1.240300 0.662762 10 1 0 -1.835274 2.502824 -0.108963 11 16 0 1.641766 0.000062 0.137562 12 6 0 0.680952 -1.303061 -0.633397 13 1 0 0.785419 -2.289914 -0.150359 14 1 0 0.956507 -1.482039 -1.688208 15 6 0 0.680759 1.303706 -0.632288 16 1 0 0.956309 1.483639 -1.686936 17 1 0 0.785065 2.290156 -0.148391 18 8 0 1.386360 -0.000570 1.560581 19 8 0 3.010303 0.000346 -0.315869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426391 0.000000 3 C 2.442820 1.389557 0.000000 4 C 2.788590 2.405491 1.404030 0.000000 5 C 2.405493 2.788584 2.432893 1.395007 0.000000 6 C 1.389558 2.442816 2.829861 2.432896 1.404031 7 H 3.435213 2.158801 1.088010 2.167344 3.417679 8 H 3.877619 3.390577 2.158286 1.089578 2.156199 9 H 3.390578 3.877615 3.417763 2.156198 1.089578 10 H 2.158802 3.435211 3.917849 3.417681 2.167344 11 S 2.509294 2.509276 3.754645 4.654208 4.654230 12 C 2.440434 1.495806 2.564158 3.807243 4.258120 13 H 3.359503 2.180192 2.755364 4.092924 4.810549 14 H 2.997350 2.180360 3.199731 4.465025 4.906470 15 C 1.495808 2.440431 3.735197 4.258115 3.807246 16 H 2.180363 2.997379 4.316349 4.906501 4.465028 17 H 2.180188 3.359485 4.533529 4.810518 4.092917 18 O 2.990598 2.990565 3.888852 4.571526 4.571573 19 O 3.766476 3.766462 5.044314 6.040406 6.040425 6 7 8 9 10 6 C 0.000000 7 H 3.917849 0.000000 8 H 3.417766 2.487432 0.000000 9 H 2.158286 4.313971 2.481717 0.000000 10 H 1.088009 5.005821 4.313972 2.487430 0.000000 11 S 3.754690 4.291126 5.639636 5.639674 4.291200 12 C 3.735205 2.835850 4.697944 5.342285 4.592514 13 H 4.533564 2.629198 4.806514 5.871053 5.462608 14 H 4.316307 3.364804 5.341753 5.991164 5.115387 15 C 2.564169 4.592501 5.342276 4.697949 2.835872 16 H 3.199718 5.115437 5.991200 5.341746 3.364769 17 H 2.755381 5.462562 5.871011 4.806514 2.629250 18 O 3.888943 4.408174 5.441016 5.441095 4.408319 19 O 5.044352 5.457479 7.024889 7.024922 5.457547 11 12 13 14 15 11 S 0.000000 12 C 1.793229 0.000000 13 H 2.461751 1.103684 0.000000 14 H 2.449415 1.104802 1.745540 0.000000 15 C 1.793235 2.606768 3.627302 2.991885 0.000000 16 H 2.449417 2.991899 4.077986 2.965677 1.104802 17 H 2.461755 3.627297 4.580071 4.077975 1.103684 18 O 1.445758 2.647192 2.920539 3.596408 2.647203 19 O 1.441698 2.688042 3.197310 2.880773 2.688056 16 17 18 19 16 H 0.000000 17 H 1.745541 0.000000 18 O 3.596413 2.920542 0.000000 19 O 2.880776 3.197336 2.481583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181303 0.7440594 0.6675218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7365137732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000419 0.000000 0.000230 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) = -0.868511487431E-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=3.06D-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=1.56D-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 -0.000089235 0.000013100 0.002004715 2 6 -0.000089502 -0.000015836 0.002004582 3 6 -0.000668052 0.000052652 0.000144179 4 6 -0.001649277 -0.000003355 -0.002473583 5 6 -0.001648531 0.000005615 -0.002472715 6 6 -0.000666793 -0.000053104 0.000145330 7 1 -0.000050903 0.000004668 0.000027232 8 1 -0.000186147 0.000007750 -0.000393128 9 1 -0.000186036 -0.000007367 -0.000392978 10 1 -0.000050691 -0.000004718 0.000027406 11 16 0.002178581 0.000000325 -0.000530072 12 6 -0.000230102 -0.000436358 0.002244106 13 1 -0.000026337 0.000041158 0.000318723 14 1 -0.000088752 -0.000194886 0.000219951 15 6 -0.000230200 0.000433620 0.002244018 16 1 -0.000088801 0.000194601 0.000220073 17 1 -0.000026337 -0.000041482 0.000318623 18 8 0.003911372 0.000000981 0.000224778 19 8 -0.000114257 0.000002635 -0.003881242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911372 RMS 0.001135193 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 = 0.004109862 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.32739 # 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 -0.685068 0.713340 -0.466656 2 6 0 -0.684957 -0.713041 -0.467230 3 6 0 -1.830063 -1.414894 -0.111167 4 6 0 -2.963759 -0.697801 0.303528 5 6 0 -2.963883 0.697113 0.304049 6 6 0 -1.830304 1.414722 -0.110079 7 1 0 -1.837591 -2.502891 -0.109616 8 1 0 -3.845361 -1.241443 0.641753 9 1 0 -3.845587 1.240345 0.642667 10 1 0 -1.838022 2.502715 -0.107693 11 16 0 1.645332 0.000062 0.136857 12 6 0 0.679823 -1.304771 -0.623558 13 1 0 0.784007 -2.288526 -0.133721 14 1 0 0.952120 -1.491865 -1.677847 15 6 0 0.679629 1.305404 -0.622450 16 1 0 0.951920 1.493451 -1.676570 17 1 0 0.783653 2.288751 -0.131759 18 8 0 1.399925 -0.000567 1.561620 19 8 0 3.009912 0.000354 -0.328734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426380 0.000000 3 C 2.442696 1.389477 0.000000 4 C 2.788715 2.405669 1.404088 0.000000 5 C 2.405670 2.788711 2.432803 1.394914 0.000000 6 C 1.389478 2.442693 2.829616 2.432806 1.404089 7 H 3.435102 2.158707 1.088023 2.167324 3.417555 8 H 3.877783 3.390753 2.158333 1.089571 2.156165 9 H 3.390754 3.877780 3.417734 2.156165 1.089571 10 H 2.158708 3.435100 3.917619 3.417556 2.167324 11 S 2.510728 2.510713 3.760583 4.664602 4.664622 12 C 2.441376 1.495729 2.564020 3.808358 4.259646 13 H 3.358605 2.179734 2.756284 4.094795 4.811691 14 H 3.001715 2.179950 3.193893 4.459877 4.904551 15 C 1.495731 2.441374 3.736306 4.259641 3.808359 16 H 2.179953 3.001745 4.318378 4.904581 4.459879 17 H 2.179730 3.358588 4.533092 4.811660 4.094786 18 O 2.995124 2.995094 3.902738 4.594635 4.594678 19 O 3.765667 3.765657 5.047338 6.047473 6.047489 6 7 8 9 10 6 C 0.000000 7 H 3.917619 0.000000 8 H 3.417736 2.487357 0.000000 9 H 2.158333 4.313907 2.481789 0.000000 10 H 1.088023 5.005606 4.313908 2.487356 0.000000 11 S 3.760623 4.296076 5.651899 5.651932 4.296141 12 C 3.736313 2.834960 4.699182 5.344182 4.593757 13 H 4.533126 2.630458 4.809241 5.872722 5.461841 14 H 4.318336 3.356190 5.334706 5.988970 5.119272 15 C 2.564028 4.593746 5.344172 4.699185 2.834977 16 H 3.193879 5.119322 5.989004 5.334698 3.356153 17 H 2.756297 5.461799 5.872680 4.809237 2.630502 18 O 3.902820 4.419974 5.467995 5.468066 4.420105 19 O 5.047370 5.460086 7.034108 7.034136 5.460140 11 12 13 14 15 11 S 0.000000 12 C 1.792492 0.000000 13 H 2.460230 1.103888 0.000000 14 H 2.449396 1.104842 1.745639 0.000000 15 C 1.792497 2.610175 3.628510 3.002137 0.000000 16 H 2.449397 3.002151 4.088022 2.985316 1.104841 17 H 2.460232 3.628505 4.577278 4.088010 1.103889 18 O 1.445743 2.644712 2.913468 3.594252 2.644720 19 O 1.441824 2.686929 3.198696 2.877730 2.686939 16 17 18 19 16 H 0.000000 17 H 1.745640 0.000000 18 O 3.594255 2.913469 0.000000 19 O 2.877730 3.198716 2.483042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235505 0.7421147 0.6652979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6404143587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000419 0.000000 0.000195 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) = -0.874362425952E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000144060 0.000008168 0.001871059 2 6 -0.000144269 -0.000010518 0.001870946 3 6 -0.000688758 0.000052693 0.000090224 4 6 -0.001585834 -0.000005127 -0.002375980 5 6 -0.001585215 0.000007170 -0.002375161 6 6 -0.000687748 -0.000053040 0.000091293 7 1 -0.000053521 0.000004640 0.000020351 8 1 -0.000175929 0.000007208 -0.000374446 9 1 -0.000175839 -0.000006862 -0.000374304 10 1 -0.000053353 -0.000004680 0.000020512 11 16 0.002085633 0.000000310 -0.000315659 12 6 -0.000252927 -0.000348712 0.002120832 13 1 -0.000026521 0.000037836 0.000290940 14 1 -0.000082824 -0.000167457 0.000204224 15 6 -0.000252993 0.000346227 0.002120563 16 1 -0.000082870 0.000167178 0.000204301 17 1 -0.000026509 -0.000038111 0.000290816 18 8 0.004111486 0.000000783 0.000341481 19 8 -0.000177953 0.000002296 -0.003721992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111486 RMS 0.001105981 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 = 0.003810670 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.57175 # 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 -0.685729 0.713312 -0.458253 2 6 0 -0.685618 -0.713023 -0.458827 3 6 0 -1.833223 -1.414767 -0.110888 4 6 0 -2.971030 -0.697759 0.292719 5 6 0 -2.971151 0.697081 0.293244 6 6 0 -1.833460 1.414593 -0.109796 7 1 0 -1.840555 -2.502776 -0.108684 8 1 0 -3.855975 -1.241476 0.621950 9 1 0 -3.856196 1.240395 0.622873 10 1 0 -1.840978 2.502599 -0.106752 11 16 0 1.648850 0.000063 0.136442 12 6 0 0.678575 -1.306210 -0.613901 13 1 0 0.782527 -2.287098 -0.117900 14 1 0 0.947855 -1.500730 -1.667693 15 6 0 0.678381 1.306832 -0.612794 16 1 0 0.947652 1.502301 -1.666412 17 1 0 0.782174 2.287308 -0.115944 18 8 0 1.414455 -0.000564 1.563029 19 8 0 3.009294 0.000362 -0.341513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426335 0.000000 3 C 2.442565 1.389425 0.000000 4 C 2.788849 2.405859 1.404138 0.000000 5 C 2.405860 2.788846 2.432715 1.394839 0.000000 6 C 1.389426 2.442563 2.829360 2.432717 1.404139 7 H 3.434974 2.158633 1.088036 2.167299 3.417437 8 H 3.877950 3.390945 2.158381 1.089564 2.156145 9 H 3.390945 3.877948 3.417705 2.156145 1.089564 10 H 2.158634 3.434973 3.917376 3.417438 2.167299 11 S 2.512497 2.512484 3.766662 4.674897 4.674914 12 C 2.442134 1.495640 2.563968 3.809433 4.261054 13 H 3.357689 2.179311 2.757383 4.096803 4.812947 14 H 3.005549 2.179466 3.188326 4.454844 4.902474 15 C 1.495641 2.442133 3.737266 4.261048 3.809433 16 H 2.179469 3.005577 4.319977 4.902502 4.454845 17 H 2.179307 3.357673 4.532735 4.812917 4.096792 18 O 3.000995 3.000967 3.917828 4.618684 4.618723 19 O 3.764986 3.764977 5.050321 6.054245 6.054259 6 7 8 9 10 6 C 0.000000 7 H 3.917376 0.000000 8 H 3.417707 2.487292 0.000000 9 H 2.158381 4.313851 2.481871 0.000000 10 H 1.088036 5.005376 4.313852 2.487291 0.000000 11 S 3.766697 4.301190 5.663941 5.663971 4.301247 12 C 3.737272 2.834261 4.700389 5.345928 4.594819 13 H 4.532766 2.631951 4.812111 5.874496 5.461145 14 H 4.319938 3.348110 5.327895 5.986599 5.122574 15 C 2.563974 4.594810 5.345919 4.700390 2.834273 16 H 3.188311 5.122623 5.986631 5.327886 3.348073 17 H 2.757392 5.461105 5.874456 4.812105 2.631988 18 O 3.917903 4.432920 5.495719 5.495783 4.433039 19 O 5.050347 5.462687 7.042893 7.042916 5.462731 11 12 13 14 15 11 S 0.000000 12 C 1.791869 0.000000 13 H 2.458925 1.104068 0.000000 14 H 2.449219 1.104911 1.745728 0.000000 15 C 1.791873 2.613042 3.629339 3.011284 0.000000 16 H 2.449221 3.011298 4.096914 3.003032 1.104910 17 H 2.458926 3.629334 4.574407 4.096902 1.104068 18 O 1.445714 2.642963 2.907420 3.592461 2.642970 19 O 1.441960 2.685810 3.200151 2.874292 2.685817 16 17 18 19 16 H 0.000000 17 H 1.745729 0.000000 18 O 3.592464 2.907420 0.000000 19 O 2.874290 3.200167 2.484108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285957 0.7400805 0.6630793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5370424252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.880030665255E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.78D-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=7.75D-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 -0.000180683 0.000004465 0.001759750 2 6 -0.000180855 -0.000006528 0.001759654 3 6 -0.000695891 0.000052083 0.000043112 4 6 -0.001517800 -0.000006437 -0.002286111 5 6 -0.001517280 0.000008312 -0.002285349 6 6 -0.000695071 -0.000052352 0.000044101 7 1 -0.000054972 0.000004541 0.000013922 8 1 -0.000166052 0.000006719 -0.000357388 9 1 -0.000165979 -0.000006402 -0.000357256 10 1 -0.000054838 -0.000004573 0.000014073 11 16 0.001993599 0.000000281 -0.000160128 12 6 -0.000266694 -0.000289386 0.002030151 13 1 -0.000026968 0.000035830 0.000271510 14 1 -0.000077540 -0.000148802 0.000193473 15 6 -0.000266738 0.000287092 0.002029792 16 1 -0.000077581 0.000148531 0.000193526 17 1 -0.000026951 -0.000036072 0.000271377 18 8 0.004219198 0.000000664 0.000410675 19 8 -0.000240905 0.000002034 -0.003588885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219198 RMS 0.001078891 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 = 0.003628493 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.81614 # 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 -0.686551 0.713271 -0.450088 2 6 0 -0.686441 -0.712992 -0.450662 3 6 0 -1.836491 -1.414635 -0.110806 4 6 0 -2.978185 -0.697724 0.281998 5 6 0 -2.978304 0.697055 0.282526 6 6 0 -1.836724 1.414460 -0.109709 7 1 0 -1.843668 -2.502657 -0.108067 8 1 0 -3.866297 -1.241512 0.602448 9 1 0 -3.866513 1.240447 0.603378 10 1 0 -1.844083 2.502478 -0.106127 11 16 0 1.652307 0.000063 0.136247 12 6 0 0.677241 -1.307465 -0.604339 13 1 0 0.780973 -2.285627 -0.102578 14 1 0 0.943719 -1.508967 -1.657625 15 6 0 0.677047 1.308076 -0.603233 16 1 0 0.943513 1.510523 -1.656341 17 1 0 0.780621 2.285822 -0.100630 18 8 0 1.429679 -0.000562 1.564678 19 8 0 3.008440 0.000369 -0.354234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426263 0.000000 3 C 2.442429 1.389395 0.000000 4 C 2.788986 2.406057 1.404180 0.000000 5 C 2.406058 2.788984 2.432628 1.394779 0.000000 6 C 1.389396 2.442427 2.829095 2.432630 1.404180 7 H 3.434835 2.158575 1.088049 2.167270 3.417326 8 H 3.878117 3.391144 2.158429 1.089558 2.156136 9 H 3.391144 3.878115 3.417676 2.156136 1.089558 10 H 2.158576 3.434834 3.917123 3.417326 2.167270 11 S 2.514501 2.514489 3.772813 4.685041 4.685057 12 C 2.442764 1.495542 2.563964 3.810448 4.262351 13 H 3.356751 2.178910 2.758588 4.098853 4.814235 14 H 3.009031 2.178935 3.182941 4.449897 4.900304 15 C 1.495543 2.442764 3.738116 4.262346 3.810447 16 H 2.178938 3.009059 4.321302 4.900330 4.449898 17 H 2.178906 3.356736 4.532412 4.814205 4.098842 18 O 3.007868 3.007843 3.933791 4.643336 4.643371 19 O 3.764356 3.764350 5.053202 6.060676 6.060688 6 7 8 9 10 6 C 0.000000 7 H 3.917123 0.000000 8 H 3.417678 2.487236 0.000000 9 H 2.158429 4.313801 2.481960 0.000000 10 H 1.088049 5.005135 4.313802 2.487235 0.000000 11 S 3.772845 4.306407 5.675724 5.675750 4.306457 12 C 3.738122 2.833682 4.701534 5.347536 4.595754 13 H 4.532442 2.633604 4.815013 5.876282 5.460483 14 H 4.321265 3.340371 5.321251 5.984124 5.125493 15 C 2.563968 4.595746 5.347527 4.701534 2.833692 16 H 3.182927 5.125539 5.984154 5.321243 3.340334 17 H 2.758596 5.460447 5.876245 4.815006 2.633637 18 O 3.933859 4.446724 5.523875 5.523934 4.446832 19 O 5.053223 5.465225 7.051206 7.051226 5.465262 11 12 13 14 15 11 S 0.000000 12 C 1.791327 0.000000 13 H 2.457771 1.104230 0.000000 14 H 2.448928 1.105001 1.745812 0.000000 15 C 1.791330 2.615541 3.629898 3.019700 0.000000 16 H 2.448929 3.019713 4.105040 3.019490 1.105000 17 H 2.457772 3.629893 4.571449 4.105029 1.104231 18 O 1.445676 2.641740 2.902083 3.590917 2.641747 19 O 1.442105 2.684673 3.201674 2.870539 2.684677 16 17 18 19 16 H 0.000000 17 H 1.745812 0.000000 18 O 3.590920 2.902082 0.000000 19 O 2.870535 3.201686 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333221 0.7379998 0.6608816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4292290975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000413 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) = -0.885534758316E-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=1.41D-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= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204520 0.000001705 0.001664815 2 6 -0.000204663 -0.000003553 0.001664730 3 6 -0.000693150 0.000051247 0.000003250 4 6 -0.001448103 -0.000007467 -0.002203083 5 6 -0.001447667 0.000009212 -0.002202381 6 6 -0.000692472 -0.000051456 0.000004163 7 1 -0.000055478 0.000004430 0.000008275 8 1 -0.000156568 0.000006293 -0.000341850 9 1 -0.000156506 -0.000006001 -0.000341729 10 1 -0.000055369 -0.000004454 0.000008414 11 16 0.001903952 0.000000245 -0.000047732 12 6 -0.000274012 -0.000249490 0.001961326 13 1 -0.000027524 0.000034760 0.000257773 14 1 -0.000072771 -0.000136153 0.000186112 15 6 -0.000274038 0.000247349 0.001960939 16 1 -0.000072810 0.000135892 0.000186151 17 1 -0.000027503 -0.000034982 0.000257640 18 8 0.004260848 0.000000592 0.000446282 19 8 -0.000301647 0.000001829 -0.003473095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260848 RMS 0.001052415 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 = 0.003528010 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.06053 # 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 -0.687492 0.713220 -0.442122 2 6 0 -0.687383 -0.712949 -0.442697 3 6 0 -1.839826 -1.414500 -0.110898 4 6 0 -2.985201 -0.697696 0.271361 5 6 0 -2.985318 0.697035 0.271893 6 6 0 -1.840057 1.414324 -0.109797 7 1 0 -1.846883 -2.502533 -0.107736 8 1 0 -3.876318 -1.241550 0.583223 9 1 0 -3.876530 1.240501 0.584160 10 1 0 -1.847292 2.502353 -0.105788 11 16 0 1.655700 0.000064 0.136219 12 6 0 0.675846 -1.308599 -0.594806 13 1 0 0.779341 -2.284104 -0.087525 14 1 0 0.939710 -1.516818 -1.647554 15 6 0 0.675652 1.309200 -0.593703 16 1 0 0.939503 1.518360 -1.646267 17 1 0 0.778990 2.284287 -0.085584 18 8 0 1.445402 -0.000560 1.566473 19 8 0 3.007347 0.000375 -0.366918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426169 0.000000 3 C 2.442289 1.389385 0.000000 4 C 2.789124 2.406259 1.404213 0.000000 5 C 2.406260 2.789122 2.432543 1.394732 0.000000 6 C 1.389385 2.442288 2.828825 2.432544 1.404213 7 H 3.434686 2.158530 1.088060 2.167238 3.417220 8 H 3.878282 3.391348 2.158475 1.089552 2.156136 9 H 3.391348 3.878281 3.417645 2.156135 1.089552 10 H 2.158531 3.434685 3.916864 3.417220 2.167237 11 S 2.516669 2.516658 3.778990 4.695008 4.695022 12 C 2.443308 1.495436 2.563979 3.811393 4.263550 13 H 3.355785 2.178521 2.759854 4.100886 4.815499 14 H 3.012295 2.178375 3.177673 4.445012 4.898089 15 C 1.495436 2.443307 3.738886 4.263545 3.811391 16 H 2.178377 3.012321 4.322464 4.898113 4.445012 17 H 2.178518 3.355771 4.532093 4.815472 4.100875 18 O 3.015489 3.015466 3.950383 4.668358 4.668390 19 O 3.763727 3.763722 5.055938 6.066741 6.066750 6 7 8 9 10 6 C 0.000000 7 H 3.916864 0.000000 8 H 3.417646 2.487189 0.000000 9 H 2.158475 4.313756 2.482052 0.000000 10 H 1.088060 5.004886 4.313756 2.487188 0.000000 11 S 3.779017 4.311681 5.687235 5.687258 4.311725 12 C 3.738891 2.833174 4.702600 5.349018 4.596598 13 H 4.532120 2.635369 4.817881 5.878022 5.459827 14 H 4.322429 3.332833 5.314722 5.981599 5.128173 15 C 2.563982 4.596591 5.349010 4.702599 2.833182 16 H 3.177658 5.128217 5.981627 5.314714 3.332798 17 H 2.759860 5.459793 5.877986 4.817874 2.635398 18 O 3.950445 4.461164 5.552256 5.552309 4.461263 19 O 5.055956 5.467657 7.059036 7.059053 5.467687 11 12 13 14 15 11 S 0.000000 12 C 1.790840 0.000000 13 H 2.456723 1.104381 0.000000 14 H 2.448554 1.105105 1.745891 0.000000 15 C 1.790843 2.617799 3.630262 3.027657 0.000000 16 H 2.448555 3.027669 4.112671 3.035179 1.105105 17 H 2.456724 3.630258 4.568391 4.112661 1.104381 18 O 1.445632 2.640892 2.897226 3.589531 2.640899 19 O 1.442254 2.683514 3.203267 2.866536 2.683516 16 17 18 19 16 H 0.000000 17 H 1.745892 0.000000 18 O 3.589534 2.897227 0.000000 19 O 2.866530 3.203276 2.485493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377766 0.7359021 0.6587146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3189715979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.890885031552E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219409 -0.000000310 0.001582127 2 6 -0.000219530 -0.000001371 0.001582044 3 6 -0.000683307 0.000050348 -0.000029783 4 6 -0.001378590 -0.000008274 -0.002125968 5 6 -0.001378219 0.000009916 -0.002125324 6 6 -0.000682741 -0.000050511 -0.000028943 7 1 -0.000055253 0.000004320 0.000003506 8 1 -0.000147492 0.000005935 -0.000327654 9 1 -0.000147441 -0.000005662 -0.000327544 10 1 -0.000055163 -0.000004338 0.000003633 11 16 0.001817198 0.000000213 0.000033306 12 6 -0.000276815 -0.000222651 0.001906732 13 1 -0.000028070 0.000034326 0.000247818 14 1 -0.000068451 -0.000127539 0.000180982 15 6 -0.000276832 0.000220632 0.001906351 16 1 -0.000068487 0.000127291 0.000181016 17 1 -0.000028048 -0.000034533 0.000247689 18 8 0.004255961 0.000000549 0.000458455 19 8 -0.000359309 0.000001660 -0.003368442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255961 RMS 0.001025987 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 = 0.003483474 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.30494 # 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 -0.688519 0.713160 -0.434324 2 6 0 -0.688410 -0.712897 -0.434899 3 6 0 -1.843197 -1.414363 -0.111143 4 6 0 -2.992067 -0.697674 0.260798 5 6 0 -2.992182 0.697021 0.261333 6 6 0 -1.843425 1.414186 -0.110037 7 1 0 -1.850163 -2.502407 -0.107656 8 1 0 -3.886040 -1.241590 0.564243 9 1 0 -3.886249 1.240556 0.565186 10 1 0 -1.850567 2.502226 -0.105701 11 16 0 1.659025 0.000064 0.136318 12 6 0 0.674405 -1.309655 -0.585258 13 1 0 0.777633 -2.282524 -0.072576 14 1 0 0.935825 -1.524455 -1.637414 15 6 0 0.674211 1.310247 -0.584156 16 1 0 0.935615 1.525984 -1.636124 17 1 0 0.777284 2.282694 -0.070643 18 8 0 1.461488 -0.000558 1.568342 19 8 0 3.006016 0.000381 -0.379582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426057 0.000000 3 C 2.442147 1.389391 0.000000 4 C 2.789262 2.406463 1.404238 0.000000 5 C 2.406463 2.789261 2.432457 1.394695 0.000000 6 C 1.389391 2.442146 2.828549 2.432458 1.404238 7 H 3.434530 2.158495 1.088072 2.167202 3.417119 8 H 3.878444 3.391554 2.158519 1.089547 2.156142 9 H 3.391555 3.878443 3.417612 2.156142 1.089547 10 H 2.158496 3.434530 3.916599 3.417119 2.167202 11 S 2.518948 2.518939 3.785156 4.704784 4.704796 12 C 2.443793 1.495324 2.563995 3.812263 4.264661 13 H 3.354786 2.178139 2.761149 4.102868 4.816710 14 H 3.015434 2.177799 3.172474 4.440170 4.895859 15 C 1.495324 2.443793 3.739597 4.264656 3.812261 16 H 2.177801 3.015458 4.323541 4.895882 4.440171 17 H 2.178136 3.354773 4.531753 4.816684 4.102857 18 O 3.023672 3.023651 3.967425 4.693591 4.693620 19 O 3.763062 3.763058 5.058501 6.072427 6.072434 6 7 8 9 10 6 C 0.000000 7 H 3.916599 0.000000 8 H 3.417613 2.487148 0.000000 9 H 2.158519 4.313714 2.482146 0.000000 10 H 1.088072 5.004633 4.313715 2.487147 0.000000 11 S 3.785180 4.316976 5.698472 5.698492 4.317016 12 C 3.739601 2.832703 4.703578 5.350389 4.597379 13 H 4.531779 2.637213 4.820678 5.879680 5.459154 14 H 4.323508 3.325399 5.308266 5.979058 5.130720 15 C 2.563998 4.597373 5.350382 4.703577 2.832708 16 H 3.172460 5.130760 5.979084 5.308259 3.325365 17 H 2.761154 5.459124 5.879647 4.820671 2.637237 18 O 3.967482 4.476075 5.580720 5.580768 4.476165 19 O 5.058515 5.469951 7.066381 7.066395 5.469975 11 12 13 14 15 11 S 0.000000 12 C 1.790394 0.000000 13 H 2.455748 1.104524 0.000000 14 H 2.448122 1.105220 1.745969 0.000000 15 C 1.790397 2.619902 3.630484 3.035347 0.000000 16 H 2.448122 3.035358 4.119997 3.050439 1.105220 17 H 2.455748 3.630480 4.565218 4.119987 1.104524 18 O 1.445585 2.640308 2.892687 3.588239 2.640315 19 O 1.442406 2.682332 3.204933 2.862334 2.682333 16 17 18 19 16 H 0.000000 17 H 1.745970 0.000000 18 O 3.588241 2.892689 0.000000 19 O 2.862327 3.204940 2.485956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4419969 0.7338072 0.6565840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2076647935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.896087671255E-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= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228046 -0.000001754 0.001508783 2 6 -0.000228149 0.000000204 0.001508700 3 6 -0.000668481 0.000049441 -0.000056730 4 6 -0.001310354 -0.000008914 -0.002053879 5 6 -0.001310034 0.000010470 -0.002053290 6 6 -0.000668004 -0.000049565 -0.000055962 7 1 -0.000054480 0.000004218 -0.000000424 8 1 -0.000138834 0.000005637 -0.000314620 9 1 -0.000138791 -0.000005379 -0.000314519 10 1 -0.000054404 -0.000004232 -0.000000306 11 16 0.001733520 0.000000180 0.000091570 12 6 -0.000276471 -0.000204447 0.001861127 13 1 -0.000028542 0.000034318 0.000240302 14 1 -0.000064522 -0.000121573 0.000177285 15 6 -0.000276482 0.000202530 0.001860774 16 1 -0.000064556 0.000121337 0.000177318 17 1 -0.000028520 -0.000034515 0.000240180 18 8 0.004218607 0.000000522 0.000454440 19 8 -0.000413457 0.000001522 -0.003270749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218607 RMS 0.000999463 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 = 0.003479424 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.54935 # 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 -0.689608 0.713094 -0.426665 2 6 0 -0.689500 -0.712838 -0.427241 3 6 0 -1.846581 -1.414224 -0.111518 4 6 0 -2.998775 -0.697656 0.250299 5 6 0 -2.998889 0.697011 0.250837 6 6 0 -1.846806 1.414047 -0.110409 7 1 0 -1.853478 -2.502278 -0.107792 8 1 0 -3.895472 -1.241630 0.545475 9 1 0 -3.895677 1.240611 0.546424 10 1 0 -1.853878 2.502096 -0.105830 11 16 0 1.662283 0.000064 0.136513 12 6 0 0.672932 -1.310664 -0.575662 13 1 0 0.775853 -2.280880 -0.057621 14 1 0 0.932056 -1.531996 -1.627160 15 6 0 0.672738 1.311246 -0.574563 16 1 0 0.931844 1.533511 -1.625867 17 1 0 0.775505 2.281037 -0.055695 18 8 0 1.477838 -0.000556 1.570235 19 8 0 3.004447 0.000387 -0.392237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425932 0.000000 3 C 2.442004 1.389410 0.000000 4 C 2.789399 2.406667 1.404255 0.000000 5 C 2.406667 2.789399 2.432371 1.394667 0.000000 6 C 1.389410 2.442004 2.828271 2.432372 1.404255 7 H 3.434369 2.158469 1.088082 2.167163 3.417021 8 H 3.878603 3.391762 2.158560 1.089542 2.156154 9 H 3.391763 3.878603 3.417576 2.156154 1.089542 10 H 2.158469 3.434369 3.916331 3.417021 2.167163 11 S 2.521303 2.521295 3.791287 4.714364 4.714375 12 C 2.444241 1.495208 2.564001 3.813060 4.265693 13 H 3.353752 2.177759 2.762455 4.104782 4.817848 14 H 3.018512 2.177216 3.167312 4.435359 4.893636 15 C 1.495208 2.444241 3.740263 4.265688 3.813058 16 H 2.177218 3.018534 4.324586 4.893657 4.435360 17 H 2.177756 3.353740 4.531380 4.817825 4.104772 18 O 3.032281 3.032261 3.984785 4.718924 4.718951 19 O 3.762337 3.762334 5.060869 6.077729 6.077735 6 7 8 9 10 6 C 0.000000 7 H 3.916331 0.000000 8 H 3.417577 2.487112 0.000000 9 H 2.158560 4.313675 2.482241 0.000000 10 H 1.088082 5.004375 4.313675 2.487112 0.000000 11 S 3.791309 4.322266 5.709439 5.709457 4.322301 12 C 3.740266 2.832242 4.704469 5.351661 4.598114 13 H 4.531403 2.639113 4.823385 5.881238 5.458450 14 H 4.324556 3.318000 5.301856 5.976523 5.133203 15 C 2.564003 4.598109 5.351654 4.704468 2.832247 16 H 3.167299 5.133241 5.976547 5.301849 3.317969 17 H 2.762459 5.458422 5.881208 4.823378 2.639135 18 O 3.984837 4.491331 5.609176 5.609220 4.491413 19 O 5.060881 5.472082 7.073244 7.073256 5.472102 11 12 13 14 15 11 S 0.000000 12 C 1.789977 0.000000 13 H 2.454822 1.104662 0.000000 14 H 2.447648 1.105342 1.746046 0.000000 15 C 1.789979 2.621911 3.630597 3.042899 0.000000 16 H 2.447648 3.042910 4.127143 3.065507 1.105341 17 H 2.454823 3.630593 4.561917 4.127134 1.104662 18 O 1.445538 2.639911 2.888352 3.586993 2.639918 19 O 1.442560 2.681130 3.206677 2.857978 2.681130 16 17 18 19 16 H 0.000000 17 H 1.746046 0.000000 18 O 3.586996 2.888354 0.000000 19 O 2.857970 3.206681 2.486328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460124 0.7317287 0.6544934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0962788033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000395 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) = -0.901146793854E-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=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232310 -0.000002769 0.001442707 2 6 -0.000232402 0.000001327 0.001442629 3 6 -0.000650252 0.000048538 -0.000078437 4 6 -0.001244018 -0.000009439 -0.001986030 5 6 -0.001243746 0.000010924 -0.001985494 6 6 -0.000649847 -0.000048632 -0.000077731 7 1 -0.000053306 0.000004123 -0.000003601 8 1 -0.000130587 0.000005391 -0.000302573 9 1 -0.000130550 -0.000005146 -0.000302482 10 1 -0.000053243 -0.000004134 -0.000003494 11 16 0.001652965 0.000000153 0.000133296 12 6 -0.000273937 -0.000191861 0.001820993 13 1 -0.000028905 0.000034594 0.000234309 14 1 -0.000060941 -0.000117302 0.000174478 15 6 -0.000273946 0.000190029 0.001820675 16 1 -0.000060973 0.000117077 0.000174512 17 1 -0.000028883 -0.000034784 0.000234194 18 8 0.004158767 0.000000504 0.000439355 19 8 -0.000463887 0.000001406 -0.003177305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158767 RMS 0.000972870 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 = 0.003506519 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.79376 # 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 -0.690744 0.713022 -0.419124 2 6 0 -0.690636 -0.712774 -0.419700 3 6 0 -1.849961 -1.414084 -0.112006 4 6 0 -3.005325 -0.697642 0.239853 5 6 0 -3.005438 0.697005 0.240393 6 6 0 -1.850184 1.413906 -0.110893 7 1 0 -1.856808 -2.502148 -0.108113 8 1 0 -3.904622 -1.241671 0.526888 9 1 0 -3.904825 1.240665 0.527843 10 1 0 -1.857204 2.501966 -0.106144 11 16 0 1.665473 0.000065 0.136783 12 6 0 0.671435 -1.311646 -0.566000 13 1 0 0.774005 -2.279166 -0.042587 14 1 0 0.928395 -1.539520 -1.616764 15 6 0 0.671240 1.312218 -0.564902 16 1 0 0.928181 1.541020 -1.615468 17 1 0 0.773658 2.279310 -0.040668 18 8 0 1.494382 -0.000554 1.572112 19 8 0 3.002641 0.000393 -0.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425796 0.000000 3 C 2.441861 1.389440 0.000000 4 C 2.789536 2.406871 1.404265 0.000000 5 C 2.406871 2.789536 2.432284 1.394647 0.000000 6 C 1.389441 2.441860 2.827990 2.432285 1.404265 7 H 3.434203 2.158449 1.088093 2.167121 3.416927 8 H 3.878759 3.391971 2.158598 1.089537 2.156171 9 H 3.391971 3.878759 3.417538 2.156171 1.089537 10 H 2.158449 3.434203 3.916060 3.416927 2.167121 11 S 2.523707 2.523700 3.797365 4.723746 4.723756 12 C 2.444665 1.495088 2.563989 3.813786 4.266655 13 H 3.352680 2.177378 2.763763 4.106621 4.818907 14 H 3.021572 2.176633 3.162165 4.430568 4.891433 15 C 1.495088 2.444665 3.740894 4.266650 3.813784 16 H 2.176635 3.021592 4.325634 4.891451 4.430569 17 H 2.177375 3.352669 4.530963 4.818885 4.106611 18 O 3.041214 3.041196 4.002367 4.744282 4.744306 19 O 3.761534 3.761532 5.063029 6.082648 6.082653 6 7 8 9 10 6 C 0.000000 7 H 3.916060 0.000000 8 H 3.417538 2.487081 0.000000 9 H 2.158598 4.313637 2.482336 0.000000 10 H 1.088093 5.004114 4.313637 2.487081 0.000000 11 S 3.797385 4.327528 5.720144 5.720160 4.327560 12 C 3.740898 2.831778 4.705273 5.352844 4.598817 13 H 4.530984 2.641059 4.825998 5.882691 5.457703 14 H 4.325606 3.310594 5.295470 5.974008 5.135673 15 C 2.563990 4.598812 5.352838 4.705272 2.831781 16 H 3.162153 5.135707 5.974031 5.295464 3.310565 17 H 2.763766 5.457677 5.882664 4.825991 2.641079 18 O 4.002415 4.506839 5.637562 5.637602 4.506914 19 O 5.063039 5.474032 7.079633 7.079643 5.474049 11 12 13 14 15 11 S 0.000000 12 C 1.789581 0.000000 13 H 2.453932 1.104797 0.000000 14 H 2.447147 1.105468 1.746123 0.000000 15 C 1.789583 2.623865 3.630622 3.050402 0.000000 16 H 2.447147 3.050411 4.134193 3.080540 1.105468 17 H 2.453932 3.630619 4.558477 4.134185 1.104797 18 O 1.445490 2.639645 2.884141 3.585761 2.639652 19 O 1.442714 2.679912 3.208499 2.853502 2.679911 16 17 18 19 16 H 0.000000 17 H 1.746123 0.000000 18 O 3.585764 2.884143 0.000000 19 O 2.853494 3.208502 2.486638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498462 0.7296754 0.6524446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9854864025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.906065473534E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233531 -0.000003438 0.001382390 2 6 -0.000233611 0.000002087 0.001382312 3 6 -0.000629747 0.000047641 -0.000095725 4 6 -0.001179935 -0.000009854 -0.001921740 5 6 -0.001179699 0.000011277 -0.001921252 6 6 -0.000629401 -0.000047711 -0.000095084 7 1 -0.000051851 0.000004035 -0.000006135 8 1 -0.000122738 0.000005186 -0.000291362 9 1 -0.000122707 -0.000004953 -0.000291280 10 1 -0.000051796 -0.000004042 -0.000006036 11 16 0.001575505 0.000000130 0.000162974 12 6 -0.000269889 -0.000182857 0.001784021 13 1 -0.000029145 0.000035053 0.000229224 14 1 -0.000057665 -0.000114081 0.000172200 15 6 -0.000269896 0.000181102 0.001783739 16 1 -0.000057696 0.000113867 0.000172236 17 1 -0.000029124 -0.000035238 0.000229118 18 8 0.004083461 0.000000488 0.000416815 19 8 -0.000510535 0.000001308 -0.003086415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083461 RMS 0.000946290 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 = 0.003556263 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.03817 # 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 -0.691914 0.712946 -0.411683 2 6 0 -0.691806 -0.712705 -0.412260 3 6 0 -1.853324 -1.413942 -0.112592 4 6 0 -3.011717 -0.697632 0.229450 5 6 0 -3.011829 0.697002 0.229993 6 6 0 -1.853545 1.413764 -0.111475 7 1 0 -1.860134 -2.502017 -0.108590 8 1 0 -3.913501 -1.241711 0.508456 9 1 0 -3.913702 1.240720 0.509416 10 1 0 -1.860526 2.501834 -0.106615 11 16 0 1.668596 0.000065 0.137111 12 6 0 0.669919 -1.312614 -0.556258 13 1 0 0.772095 -2.277378 -0.027426 14 1 0 0.924833 -1.547076 -1.606207 15 6 0 0.669725 1.313177 -0.555161 16 1 0 0.924617 1.548563 -1.604908 17 1 0 0.771749 2.277509 -0.025514 18 8 0 1.511069 -0.000552 1.573946 19 8 0 3.000603 0.000398 -0.417531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425651 0.000000 3 C 2.441717 1.389481 0.000000 4 C 2.789672 2.407074 1.404268 0.000000 5 C 2.407075 2.789672 2.432197 1.394633 0.000000 6 C 1.389481 2.441717 2.827706 2.432198 1.404269 7 H 3.434034 2.158435 1.088103 2.167077 3.416835 8 H 3.878913 3.392180 2.158633 1.089532 2.156192 9 H 3.392180 3.878913 3.417496 2.156191 1.089532 10 H 2.158435 3.434034 3.915787 3.416835 2.167077 11 S 2.526140 2.526133 3.803378 4.732931 4.732940 12 C 2.445074 1.494966 2.563954 3.814445 4.267554 13 H 3.351569 2.176994 2.765067 4.108384 4.819883 14 H 3.024641 2.176053 3.157018 4.425790 4.889255 15 C 1.494966 2.445074 3.741499 4.267550 3.814443 16 H 2.176054 3.024660 4.326708 4.889273 4.425791 17 H 2.176992 3.351559 4.530497 4.819864 4.108375 18 O 3.050400 3.050383 4.020101 4.769610 4.769632 19 O 3.760643 3.760642 5.064972 6.087185 6.087189 6 7 8 9 10 6 C 0.000000 7 H 3.915787 0.000000 8 H 3.417497 2.487053 0.000000 9 H 2.158633 4.313600 2.482431 0.000000 10 H 1.088103 5.003851 4.313600 2.487053 0.000000 11 S 3.803395 4.332749 5.730595 5.730609 4.332777 12 C 3.741502 2.831299 4.705995 5.353947 4.599494 13 H 4.530516 2.643044 4.828518 5.884038 5.456907 14 H 4.326682 3.303151 5.289095 5.971522 5.138158 15 C 2.563955 4.599490 5.353942 4.705993 2.831302 16 H 3.157007 5.138191 5.971543 5.289089 3.303124 17 H 2.765070 5.456883 5.884012 4.828512 2.643061 18 O 4.020144 4.522528 5.665836 5.665873 4.522596 19 O 5.064980 5.475791 7.085557 7.085565 5.475804 11 12 13 14 15 11 S 0.000000 12 C 1.789201 0.000000 13 H 2.453066 1.104931 0.000000 14 H 2.446627 1.105597 1.746201 0.000000 15 C 1.789203 2.625791 3.630573 3.057911 0.000000 16 H 2.446627 3.057920 4.141200 3.095639 1.105597 17 H 2.453066 3.630570 4.554887 4.141192 1.104931 18 O 1.445445 2.639471 2.880002 3.584520 2.639478 19 O 1.442869 2.678681 3.210403 2.848937 2.678679 16 17 18 19 16 H 0.000000 17 H 1.746201 0.000000 18 O 3.584523 2.880005 0.000000 19 O 2.848929 3.210405 2.486905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535166 0.7276535 0.6504387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8757524630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.910846250287E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232622 -0.000003845 0.001326699 2 6 -0.000232692 0.000002572 0.001326626 3 6 -0.000607806 0.000046752 -0.000109342 4 6 -0.001118253 -0.000010189 -0.001860446 5 6 -0.001118049 0.000011558 -0.001860001 6 6 -0.000607508 -0.000046800 -0.000108756 7 1 -0.000050201 0.000003952 -0.000008129 8 1 -0.000115268 0.000005017 -0.000280853 9 1 -0.000115242 -0.000004794 -0.000280779 10 1 -0.000050156 -0.000003957 -0.000008038 11 16 0.001501074 0.000000110 0.000183842 12 6 -0.000264790 -0.000176086 0.001748729 13 1 -0.000029262 0.000035627 0.000224646 14 1 -0.000054661 -0.000111485 0.000170216 15 6 -0.000264797 0.000174397 0.001748485 16 1 -0.000054689 0.000111280 0.000170256 17 1 -0.000029242 -0.000035807 0.000224549 18 8 0.003997608 0.000000475 0.000389353 19 8 -0.000553446 0.000001224 -0.002997056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997608 RMS 0.000919812 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 = 0.003628296 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.28258 # 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 -0.693109 0.712867 -0.404330 2 6 0 -0.693002 -0.712633 -0.404907 3 6 0 -1.856660 -1.413800 -0.113261 4 6 0 -3.017953 -0.697624 0.219084 5 6 0 -3.018063 0.697002 0.219629 6 6 0 -1.856880 1.413622 -0.112142 7 1 0 -1.863444 -2.501885 -0.109200 8 1 0 -3.922119 -1.241751 0.490155 9 1 0 -3.922318 1.240773 0.491120 10 1 0 -1.863833 2.501702 -0.107219 11 16 0 1.671653 0.000065 0.137485 12 6 0 0.668391 -1.313575 -0.546430 13 1 0 0.770127 -2.275511 -0.012112 14 1 0 0.921363 -1.554698 -1.595478 15 6 0 0.668196 1.314129 -0.545335 16 1 0 0.921145 1.556172 -1.594176 17 1 0 0.769783 2.275629 -0.010206 18 8 0 1.527862 -0.000550 1.575716 19 8 0 2.998333 0.000403 -0.430171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425500 0.000000 3 C 2.441574 1.389529 0.000000 4 C 2.789807 2.407277 1.404266 0.000000 5 C 2.407277 2.789807 2.432109 1.394625 0.000000 6 C 1.389530 2.441573 2.827422 2.432110 1.404266 7 H 3.433862 2.158425 1.088114 2.167030 3.416745 8 H 3.879064 3.392389 2.158665 1.089528 2.156215 9 H 3.392389 3.879064 3.417452 2.156215 1.089528 10 H 2.158425 3.433862 3.915513 3.416745 2.167030 11 S 2.528587 2.528581 3.809315 4.741923 4.741931 12 C 2.445474 1.494841 2.563896 3.815040 4.268396 13 H 3.350417 2.176608 2.766367 4.110076 4.820780 14 H 3.027739 2.175479 3.151861 4.421020 4.887109 15 C 1.494842 2.445474 3.742082 4.268393 3.815039 16 H 2.175480 3.027756 4.327822 4.887125 4.421020 17 H 2.176606 3.350408 4.529979 4.820762 4.110068 18 O 3.059781 3.059766 4.037934 4.794872 4.794892 19 O 3.759657 3.759656 5.066691 6.091344 6.091347 6 7 8 9 10 6 C 0.000000 7 H 3.915513 0.000000 8 H 3.417452 2.487028 0.000000 9 H 2.158665 4.313564 2.482524 0.000000 10 H 1.088114 5.003587 4.313564 2.487028 0.000000 11 S 3.809331 4.337916 5.740799 5.740812 4.337941 12 C 3.742085 2.830801 4.706639 5.354980 4.600153 13 H 4.529997 2.645065 4.830954 5.885281 5.456056 14 H 4.327798 3.295654 5.282719 5.969069 5.140681 15 C 2.563896 4.600149 5.354975 4.706637 2.830803 16 H 3.151851 5.140711 5.969088 5.282713 3.295629 17 H 2.766370 5.456035 5.885258 4.830948 2.645081 18 O 4.037973 4.538345 5.693973 5.694005 4.538407 19 O 5.066697 5.477348 7.091023 7.091030 5.477358 11 12 13 14 15 11 S 0.000000 12 C 1.788834 0.000000 13 H 2.452218 1.105063 0.000000 14 H 2.446095 1.105729 1.746279 0.000000 15 C 1.788835 2.627704 3.630458 3.065462 0.000000 16 H 2.446095 3.065470 4.148195 3.110870 1.105729 17 H 2.452218 3.630455 4.551140 4.148188 1.105064 18 O 1.445402 2.639362 2.875901 3.583251 2.639368 19 O 1.443022 2.677441 3.212391 2.844307 2.677438 16 17 18 19 16 H 0.000000 17 H 1.746279 0.000000 18 O 3.583254 2.875905 0.000000 19 O 2.844299 3.212392 2.487141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570380 0.7256665 0.6484762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7673975382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.915491383129E-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=1.14D-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= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230216 -0.000004053 0.001274778 2 6 -0.000230277 0.000002849 0.001274708 3 6 -0.000585032 0.000045866 -0.000119932 4 6 -0.001059004 -0.000010459 -0.001801674 5 6 -0.001058829 0.000011779 -0.001801270 6 6 -0.000584776 -0.000045898 -0.000119402 7 1 -0.000048425 0.000003873 -0.000009678 8 1 -0.000108157 0.000004875 -0.000270935 9 1 -0.000108134 -0.000004661 -0.000270869 10 1 -0.000048386 -0.000003876 -0.000009595 11 16 0.001429572 0.000000092 0.000198229 12 6 -0.000258971 -0.000170659 0.001714201 13 1 -0.000029264 0.000036267 0.000220321 14 1 -0.000051892 -0.000109237 0.000168374 15 6 -0.000258978 0.000169031 0.001713998 16 1 -0.000051919 0.000109041 0.000168417 17 1 -0.000029245 -0.000036443 0.000220230 18 8 0.003904649 0.000000463 0.000358760 19 8 -0.000592714 0.000001151 -0.002908661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904649 RMS 0.000893511 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 = 0.003717528 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.52699 # 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 -0.694324 0.712785 -0.397051 2 6 0 -0.694217 -0.712558 -0.397628 3 6 0 -1.859963 -1.413657 -0.114004 4 6 0 -3.024033 -0.697618 0.208746 5 6 0 -3.024143 0.697004 0.209293 6 6 0 -1.860181 1.413479 -0.112881 7 1 0 -1.866727 -2.501752 -0.109922 8 1 0 -3.930485 -1.241790 0.471967 9 1 0 -3.930682 1.240826 0.472936 10 1 0 -1.867113 2.501569 -0.107935 11 16 0 1.674646 0.000065 0.137894 12 6 0 0.666852 -1.314536 -0.536513 13 1 0 0.768108 -2.273561 0.003372 14 1 0 0.917978 -1.562404 -1.584571 15 6 0 0.666657 1.315080 -0.535418 16 1 0 0.917757 1.563865 -1.583265 17 1 0 0.767764 2.273667 0.005272 18 8 0 1.544736 -0.000548 1.577406 19 8 0 2.995836 0.000408 -0.442803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441431 1.389585 0.000000 4 C 2.789941 2.407479 1.404257 0.000000 5 C 2.407479 2.789941 2.432021 1.394622 0.000000 6 C 1.389585 2.441431 2.827136 2.432021 1.404257 7 H 3.433689 2.158419 1.088124 2.166981 3.416658 8 H 3.879213 3.392597 2.158694 1.089524 2.156241 9 H 3.392597 3.879213 3.417405 2.156241 1.089524 10 H 2.158419 3.433689 3.915238 3.416658 2.166981 11 S 2.531039 2.531033 3.815171 4.750723 4.750730 12 C 2.445870 1.494716 2.563812 3.815577 4.269187 13 H 3.349225 2.176219 2.767665 4.111704 4.821600 14 H 3.030875 2.174912 3.146688 4.416253 4.884996 15 C 1.494716 2.445870 3.742647 4.269184 3.815576 16 H 2.174914 3.030891 4.328984 4.885010 4.416253 17 H 2.176217 3.349217 4.529408 4.821583 4.111697 18 O 3.069318 3.069304 4.055826 4.820041 4.820059 19 O 3.758571 3.758570 5.068182 6.095127 6.095130 6 7 8 9 10 6 C 0.000000 7 H 3.915238 0.000000 8 H 3.417405 2.487006 0.000000 9 H 2.158694 4.313528 2.482617 0.000000 10 H 1.088124 5.003322 4.313529 2.487006 0.000000 11 S 3.815185 4.343021 5.750766 5.750777 4.343042 12 C 3.742649 2.830280 4.707210 5.355948 4.600795 13 H 4.529424 2.647123 4.833313 5.886428 5.455149 14 H 4.328962 3.288091 5.276337 5.966651 5.143254 15 C 2.563812 4.600792 5.355943 4.707209 2.830281 16 H 3.146679 5.143281 5.966669 5.276332 3.288068 17 H 2.767667 5.455130 5.886407 4.833308 2.647137 18 O 4.055861 4.554248 5.721951 5.721981 4.554304 19 O 5.068187 5.478698 7.096040 7.096045 5.478706 11 12 13 14 15 11 S 0.000000 12 C 1.788477 0.000000 13 H 2.451384 1.105195 0.000000 14 H 2.445556 1.105861 1.746358 0.000000 15 C 1.788478 2.629616 3.630280 3.073076 0.000000 16 H 2.445556 3.073083 4.155196 3.126270 1.105861 17 H 2.451385 3.630277 4.547228 4.155190 1.105196 18 O 1.445362 2.639298 2.871815 3.581943 2.639304 19 O 1.443174 2.676196 3.214464 2.839632 2.676194 16 17 18 19 16 H 0.000000 17 H 1.746358 0.000000 18 O 3.581946 2.871819 0.000000 19 O 2.839624 3.214464 2.487355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604218 0.7237170 0.6465570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6606418396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920002979399E-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= 41 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 -0.000226748 -0.000004123 0.001225966 2 6 -0.000226803 0.000002978 0.001225900 3 6 -0.000561873 0.000044989 -0.000128044 4 6 -0.001002148 -0.000010695 -0.001745049 5 6 -0.001001995 0.000011971 -0.001744681 6 6 -0.000561652 -0.000045006 -0.000127560 7 1 -0.000046572 0.000003796 -0.000010865 8 1 -0.000101382 0.000004756 -0.000261517 9 1 -0.000101363 -0.000004551 -0.000261456 10 1 -0.000046538 -0.000003798 -0.000010790 11 16 0.001360888 0.000000077 0.000207809 12 6 -0.000252661 -0.000166007 0.001679894 13 1 -0.000029161 0.000036941 0.000216091 14 1 -0.000049330 -0.000107161 0.000166580 15 6 -0.000252669 0.000164435 0.001679723 16 1 -0.000049356 0.000106973 0.000166626 17 1 -0.000029143 -0.000037113 0.000216006 18 8 0.003806987 0.000000450 0.000326307 19 8 -0.000628480 0.000001087 -0.002820940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806987 RMS 0.000867448 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 = 0.003822251 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.77140 # 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 -0.695553 0.712700 -0.389838 2 6 0 -0.695446 -0.712480 -0.390416 3 6 0 -1.863228 -1.413514 -0.114810 4 6 0 -3.029961 -0.697615 0.198432 5 6 0 -3.030070 0.697008 0.198982 6 6 0 -1.863445 1.413336 -0.113685 7 1 0 -1.869976 -2.501620 -0.110739 8 1 0 -3.938606 -1.241829 0.453875 9 1 0 -3.938801 1.240879 0.454848 10 1 0 -1.870360 2.501436 -0.108747 11 16 0 1.677575 0.000065 0.138333 12 6 0 0.665306 -1.315498 -0.526504 13 1 0 0.766042 -2.271526 0.019034 14 1 0 0.914671 -1.570206 -1.573483 15 6 0 0.665111 1.316033 -0.525411 16 1 0 0.914448 1.571655 -1.572173 17 1 0 0.765699 2.271619 0.020929 18 8 0 1.561670 -0.000547 1.579003 19 8 0 2.993113 0.000413 -0.455424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425181 0.000000 3 C 2.441289 1.389648 0.000000 4 C 2.790074 2.407680 1.404244 0.000000 5 C 2.407680 2.790074 2.431932 1.394623 0.000000 6 C 1.389648 2.441289 2.826851 2.431932 1.404244 7 H 3.433514 2.158416 1.088134 2.166930 3.416572 8 H 3.879359 3.392805 2.158721 1.089521 2.156269 9 H 3.392805 3.879360 3.417356 2.156269 1.089521 10 H 2.158416 3.433514 3.914962 3.416572 2.166930 11 S 2.533486 2.533482 3.820939 4.759335 4.759342 12 C 2.446263 1.494589 2.563704 3.816059 4.269931 13 H 3.347991 2.175827 2.768963 4.113273 4.822348 14 H 3.034056 2.174355 3.141496 4.411487 4.882916 15 C 1.494589 2.446263 3.743196 4.269928 3.816058 16 H 2.174356 3.034070 4.330199 4.882929 4.411487 17 H 2.175825 3.347984 4.528784 4.822333 4.113267 18 O 3.078979 3.078967 4.073746 4.845097 4.845113 19 O 3.757381 3.757381 5.069443 6.098540 6.098542 6 7 8 9 10 6 C 0.000000 7 H 3.914962 0.000000 8 H 3.417356 2.486985 0.000000 9 H 2.158721 4.313493 2.482708 0.000000 10 H 1.088134 5.003057 4.313493 2.486985 0.000000 11 S 3.820951 4.348055 5.760501 5.760511 4.348075 12 C 3.743198 2.829734 4.707714 5.356857 4.601425 13 H 4.528799 2.649221 4.835605 5.887484 5.454183 14 H 4.330180 3.280458 5.269944 5.964269 5.145884 15 C 2.563704 4.601423 5.356853 4.707713 2.829736 16 H 3.141487 5.145908 5.964285 5.269939 3.280437 17 H 2.768965 5.454166 5.887465 4.835601 2.649234 18 O 4.073778 4.570207 5.749760 5.749787 4.570258 19 O 5.069446 5.479836 7.100614 7.100618 5.479842 11 12 13 14 15 11 S 0.000000 12 C 1.788130 0.000000 13 H 2.450562 1.105327 0.000000 14 H 2.445013 1.105994 1.746439 0.000000 15 C 1.788131 2.631531 3.630040 3.080764 0.000000 16 H 2.445013 3.080771 4.162212 3.141861 1.105994 17 H 2.450563 3.630037 4.543146 4.162206 1.105328 18 O 1.445325 2.639267 2.867731 3.580587 2.639272 19 O 1.443325 2.674951 3.216623 2.834929 2.674948 16 17 18 19 16 H 0.000000 17 H 1.746439 0.000000 18 O 3.580590 2.867735 0.000000 19 O 2.834921 3.216623 2.487553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636776 0.7218064 0.6446808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5556363698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924383062801E-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= 41 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 -0.000222577 -0.000004003 0.001179757 2 6 -0.000222624 0.000002914 0.001179694 3 6 -0.000538537 0.000044115 -0.000134151 4 6 -0.000947662 -0.000010818 -0.001690254 5 6 -0.000947529 0.000012053 -0.001689919 6 6 -0.000538346 -0.000044120 -0.000133713 7 1 -0.000044678 0.000003722 -0.000011757 8 1 -0.000094922 0.000004655 -0.000252516 9 1 -0.000094906 -0.000004457 -0.000252462 10 1 -0.000044649 -0.000003722 -0.000011689 11 16 0.001294895 0.000000064 0.000213821 12 6 -0.000246015 -0.000161769 0.001645498 13 1 -0.000028967 0.000037625 0.000211860 14 1 -0.000046949 -0.000105148 0.000164777 15 6 -0.000246024 0.000160249 0.001645358 16 1 -0.000046974 0.000104967 0.000164825 17 1 -0.000028949 -0.000037795 0.000211781 18 8 0.003706314 0.000000437 0.000292881 19 8 -0.000660904 0.000001030 -0.002733792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706314 RMS 0.000841670 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 = 0.003940661 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.01581 # 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 -0.696793 0.712615 -0.382684 2 6 0 -0.696687 -0.712401 -0.383262 3 6 0 -1.866449 -1.413372 -0.115673 4 6 0 -3.035739 -0.697614 0.188138 5 6 0 -3.035847 0.697014 0.188690 6 6 0 -1.866665 1.413193 -0.114545 7 1 0 -1.873185 -2.501487 -0.111638 8 1 0 -3.946490 -1.241867 0.435866 9 1 0 -3.946683 1.240930 0.436844 10 1 0 -1.873567 2.501304 -0.109641 11 16 0 1.680442 0.000066 0.138796 12 6 0 0.663754 -1.316464 -0.516405 13 1 0 0.763932 -2.269403 0.034876 14 1 0 0.911436 -1.578109 -1.562212 15 6 0 0.663559 1.316989 -0.515312 16 1 0 0.911212 1.579545 -1.560898 17 1 0 0.763591 2.269483 0.036766 18 8 0 1.578649 -0.000545 1.580498 19 8 0 2.990167 0.000417 -0.468029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441149 1.389715 0.000000 4 C 2.790206 2.407880 1.404226 0.000000 5 C 2.407880 2.790206 2.431842 1.394628 0.000000 6 C 1.389715 2.441149 2.826565 2.431843 1.404226 7 H 3.433338 2.158416 1.088144 2.166877 3.416488 8 H 3.879504 3.393012 2.158745 1.089517 2.156299 9 H 3.393012 3.879504 3.417304 2.156299 1.089517 10 H 2.158416 3.433338 3.914687 3.416488 2.166877 11 S 2.535925 2.535920 3.826617 4.767762 4.767768 12 C 2.446656 1.494462 2.563572 3.816491 4.270632 13 H 3.346716 2.175432 2.770264 4.114792 4.823030 14 H 3.037286 2.173806 3.136282 4.406722 4.880870 15 C 1.494462 2.446657 3.743731 4.270630 3.816490 16 H 2.173808 3.037299 4.331470 4.880882 4.406722 17 H 2.175430 3.346709 4.528108 4.823016 4.114786 18 O 3.088740 3.088728 4.091671 4.870026 4.870040 19 O 3.756086 3.756086 5.070470 6.101585 6.101587 6 7 8 9 10 6 C 0.000000 7 H 3.914687 0.000000 8 H 3.417304 2.486966 0.000000 9 H 2.158745 4.313457 2.482797 0.000000 10 H 1.088144 5.002791 4.313457 2.486966 0.000000 11 S 3.826627 4.353016 5.770010 5.770019 4.353033 12 C 3.743733 2.829165 4.708156 5.357712 4.602043 13 H 4.528122 2.651361 4.837841 5.888456 5.453158 14 H 4.331452 3.272753 5.263537 5.961924 5.148574 15 C 2.563572 4.602041 5.357708 4.708155 2.829166 16 H 3.136274 5.148597 5.961938 5.263533 3.272733 17 H 2.770266 5.453142 5.888439 4.837837 2.651373 18 O 4.091700 4.586196 5.777389 5.777413 4.586242 19 O 5.070473 5.480760 7.104752 7.104756 5.480765 11 12 13 14 15 11 S 0.000000 12 C 1.787790 0.000000 13 H 2.449751 1.105459 0.000000 14 H 2.444470 1.106127 1.746521 0.000000 15 C 1.787791 2.633453 3.629737 3.088533 0.000000 16 H 2.444469 3.088538 4.169244 3.157654 1.106127 17 H 2.449751 3.629735 4.538886 4.169238 1.105460 18 O 1.445291 2.639257 2.863639 3.579177 2.639262 19 O 1.443473 2.673708 3.218869 2.830212 2.673705 16 17 18 19 16 H 0.000000 17 H 1.746521 0.000000 18 O 3.579179 2.863643 0.000000 19 O 2.830205 3.218868 2.487739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668128 0.7199357 0.6428475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4524845018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.928633610384E-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= 41 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 -0.000217843 -0.000003847 0.001135738 2 6 -0.000217886 0.000002808 0.001135677 3 6 -0.000515374 0.000043249 -0.000138600 4 6 -0.000895381 -0.000010961 -0.001637053 5 6 -0.000895267 0.000012158 -0.001636749 6 6 -0.000515211 -0.000043243 -0.000138206 7 1 -0.000042770 0.000003650 -0.000012413 8 1 -0.000088759 0.000004568 -0.000243876 9 1 -0.000088746 -0.000004377 -0.000243828 10 1 -0.000042745 -0.000003649 -0.000012352 11 16 0.001231470 0.000000052 0.000217144 12 6 -0.000239151 -0.000157724 0.001610857 13 1 -0.000028693 0.000038306 0.000207577 14 1 -0.000044724 -0.000103135 0.000162933 15 6 -0.000239160 0.000156253 0.001610744 16 1 -0.000044748 0.000102960 0.000162983 17 1 -0.000028677 -0.000038471 0.000207504 18 8 0.003603816 0.000000424 0.000259131 19 8 -0.000690152 0.000000980 -0.002647211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603816 RMS 0.000816209 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 = 0.004072512 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.26022 # 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 -0.698041 0.712527 -0.375582 2 6 0 -0.697935 -0.712320 -0.376161 3 6 0 -1.869624 -1.413229 -0.116585 4 6 0 -3.041369 -0.697614 0.177861 5 6 0 -3.041476 0.697022 0.178414 6 6 0 -1.869839 1.413051 -0.115454 7 1 0 -1.876349 -2.501354 -0.112606 8 1 0 -3.954142 -1.241904 0.417931 9 1 0 -3.954334 1.240981 0.418912 10 1 0 -1.876730 2.501171 -0.110605 11 16 0 1.683246 0.000066 0.139278 12 6 0 0.662198 -1.317433 -0.506216 13 1 0 0.761784 -2.267189 0.050899 14 1 0 0.908270 -1.586114 -1.550759 15 6 0 0.662003 1.317949 -0.505124 16 1 0 0.908044 1.587538 -1.549440 17 1 0 0.761444 2.267255 0.052784 18 8 0 1.595661 -0.000543 1.581882 19 8 0 2.986999 0.000422 -0.480614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441010 1.389788 0.000000 4 C 2.790337 2.408078 1.404204 0.000000 5 C 2.408078 2.790337 2.431753 1.394636 0.000000 6 C 1.389788 2.441009 2.826280 2.431753 1.404204 7 H 3.433162 2.158417 1.088153 2.166823 3.416405 8 H 3.879647 3.393218 2.158767 1.089514 2.156331 9 H 3.393218 3.879647 3.417251 2.156331 1.089514 10 H 2.158418 3.433162 3.914412 3.416405 2.166823 11 S 2.538349 2.538345 3.832200 4.776006 4.776011 12 C 2.447050 1.494335 2.563418 3.816876 4.271293 13 H 3.345398 2.175035 2.771572 4.116268 4.823650 14 H 3.040564 2.173268 3.131045 4.401955 4.878857 15 C 1.494335 2.447050 3.744253 4.271291 3.816875 16 H 2.173269 3.040576 4.332796 4.878868 4.401955 17 H 2.175034 3.345392 4.527380 4.823638 4.116262 18 O 3.098581 3.098571 4.109584 4.894817 4.894830 19 O 3.754684 3.754684 5.071264 6.104267 6.104268 6 7 8 9 10 6 C 0.000000 7 H 3.914412 0.000000 8 H 3.417251 2.486948 0.000000 9 H 2.158767 4.313422 2.482885 0.000000 10 H 1.088153 5.002526 4.313422 2.486948 0.000000 11 S 3.832210 4.357897 5.779298 5.779306 4.357912 12 C 3.744255 2.828572 4.708540 5.358517 4.602651 13 H 4.527392 2.653548 4.840029 5.889352 5.452073 14 H 4.332780 3.264974 5.257117 5.959614 5.151327 15 C 2.563418 4.602649 5.358514 4.708539 2.828573 16 H 3.131038 5.151348 5.959627 5.257113 3.264956 17 H 2.771573 5.452059 5.889336 4.840026 2.653558 18 O 4.109610 4.602196 5.804832 5.804854 4.602237 19 O 5.071266 5.481467 7.108460 7.108463 5.481470 11 12 13 14 15 11 S 0.000000 12 C 1.787457 0.000000 13 H 2.448949 1.105591 0.000000 14 H 2.443927 1.106261 1.746605 0.000000 15 C 1.787458 2.635381 3.629371 3.096382 0.000000 16 H 2.443927 3.096387 4.176291 3.173653 1.106260 17 H 2.448949 3.629369 4.534445 4.176286 1.105591 18 O 1.445261 2.639262 2.859536 3.577707 2.639267 19 O 1.443620 2.672471 3.221203 2.825495 2.672468 16 17 18 19 16 H 0.000000 17 H 1.746605 0.000000 18 O 3.577709 2.859540 0.000000 19 O 2.825488 3.221203 2.487914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698339 0.7181051 0.6410564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3512575289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.932756574463E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-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= 41 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 -0.000212724 -0.000003634 0.001093594 2 6 -0.000212762 0.000002641 0.001093538 3 6 -0.000492493 0.000042390 -0.000141713 4 6 -0.000845235 -0.000011103 -0.001585243 5 6 -0.000845136 0.000012263 -0.001584969 6 6 -0.000492352 -0.000042374 -0.000141359 7 1 -0.000040866 0.000003579 -0.000012881 8 1 -0.000082876 0.000004492 -0.000235546 9 1 -0.000082864 -0.000004308 -0.000235503 10 1 -0.000040845 -0.000003577 -0.000012825 11 16 0.001170496 0.000000041 0.000218434 12 6 -0.000232149 -0.000153745 0.001575910 13 1 -0.000028353 0.000038970 0.000203216 14 1 -0.000042636 -0.000101082 0.000161030 15 6 -0.000232158 0.000152321 0.001575822 16 1 -0.000042659 0.000100914 0.000161081 17 1 -0.000028338 -0.000039133 0.000203147 18 8 0.003500335 0.000000411 0.000225525 19 8 -0.000716385 0.000000934 -0.002561258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500335 RMS 0.000791092 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004216908 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.50463 # 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 -0.699295 0.712439 -0.368528 2 6 0 -0.699189 -0.712238 -0.369107 3 6 0 -1.872751 -1.413087 -0.117542 4 6 0 -3.046852 -0.697616 0.167597 5 6 0 -3.046959 0.697032 0.168151 6 6 0 -1.872965 1.412909 -0.116409 7 1 0 -1.879465 -2.501222 -0.113636 8 1 0 -3.961568 -1.241940 0.400060 9 1 0 -3.961758 1.241031 0.401045 10 1 0 -1.879844 2.501039 -0.111631 11 16 0 1.685990 0.000066 0.139776 12 6 0 0.660639 -1.318405 -0.495937 13 1 0 0.759600 -2.264882 0.067100 14 1 0 0.905169 -1.594222 -1.539123 15 6 0 0.660444 1.318912 -0.494846 16 1 0 0.904941 1.595634 -1.537800 17 1 0 0.759261 2.264934 0.068980 18 8 0 1.612697 -0.000541 1.583150 19 8 0 2.983613 0.000427 -0.493176 --------------------------------------------------------------------- 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 2.790468 2.408275 1.404178 0.000000 5 C 2.408275 2.790468 2.431663 1.394648 0.000000 6 C 1.389864 2.440872 2.825996 2.431663 1.404178 7 H 3.432986 2.158421 1.088163 2.166767 3.416324 8 H 3.879787 3.393423 2.158786 1.089510 2.156364 9 H 3.393423 3.879788 3.417195 2.156363 1.089510 10 H 2.158421 3.432986 3.914137 3.416324 2.166767 11 S 2.540754 2.540751 3.837688 4.784070 4.784074 12 C 2.447444 1.494208 2.563243 3.817217 4.271918 13 H 3.344038 2.174637 2.772890 4.117706 4.824213 14 H 3.043893 2.172739 3.125787 4.397188 4.876878 15 C 1.494208 2.447444 3.744764 4.271916 3.817216 16 H 2.172741 3.043903 4.334179 4.876888 4.397188 17 H 2.174636 3.344032 4.526601 4.824202 4.117701 18 O 3.108488 3.108479 4.127468 4.919462 4.919474 19 O 3.753174 3.753174 5.071824 6.106586 6.106587 6 7 8 9 10 6 C 0.000000 7 H 3.914137 0.000000 8 H 3.417196 2.486931 0.000000 9 H 2.158786 4.313386 2.482972 0.000000 10 H 1.088163 5.002262 4.313386 2.486931 0.000000 11 S 3.837697 4.362697 5.788370 5.788377 4.362711 12 C 3.744765 2.827957 4.708870 5.359277 4.603249 13 H 4.526612 2.655784 4.842179 5.890176 5.450928 14 H 4.334164 3.257123 5.250681 5.957339 5.154144 15 C 2.563243 4.603247 5.359274 4.708869 2.827958 16 H 3.125780 5.154163 5.957351 5.250678 3.257107 17 H 2.772892 5.450915 5.890162 4.842176 2.655794 18 O 4.127491 4.618191 5.832084 5.832103 4.618228 19 O 5.071825 5.481955 7.111743 7.111745 5.481957 11 12 13 14 15 11 S 0.000000 12 C 1.787132 0.000000 13 H 2.448156 1.105723 0.000000 14 H 2.443387 1.106393 1.746690 0.000000 15 C 1.787133 2.637317 3.628938 3.104312 0.000000 16 H 2.443386 3.104317 4.183349 3.189857 1.106393 17 H 2.448156 3.628936 4.529817 4.183345 1.105723 18 O 1.445234 2.639278 2.855420 3.576172 2.639282 19 O 1.443764 2.671242 3.223626 2.820787 2.671239 16 17 18 19 16 H 0.000000 17 H 1.746690 0.000000 18 O 3.576175 2.855424 0.000000 19 O 2.820781 3.223625 2.488080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727462 0.7163150 0.6393073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2520040832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.936753894943E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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= 41 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 -0.000207313 -0.000003405 0.001053074 2 6 -0.000207345 0.000002456 0.001053022 3 6 -0.000470024 0.000041537 -0.000143731 4 6 -0.000797115 -0.000011245 -0.001534675 5 6 -0.000797031 0.000012370 -0.001534430 6 6 -0.000469902 -0.000041514 -0.000143414 7 1 -0.000038982 0.000003509 -0.000013196 8 1 -0.000077257 0.000004426 -0.000227484 9 1 -0.000077247 -0.000004247 -0.000227447 10 1 -0.000038964 -0.000003506 -0.000013147 11 16 0.001111860 0.000000032 0.000218176 12 6 -0.000225068 -0.000149764 0.001540652 13 1 -0.000027956 0.000039613 0.000198765 14 1 -0.000040669 -0.000098971 0.000159059 15 6 -0.000225080 0.000148383 0.001540583 16 1 -0.000040690 0.000098808 0.000159112 17 1 -0.000027941 -0.000039772 0.000198700 18 8 0.003396483 0.000000396 0.000192401 19 8 -0.000739760 0.000000893 -0.002476022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396483 RMS 0.000766337 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 = 0.004373349 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.74904 # 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 -0.700553 0.712350 -0.361519 2 6 0 -0.700447 -0.712155 -0.362098 3 6 0 -1.875827 -1.412945 -0.118539 4 6 0 -3.052190 -0.697619 0.157344 5 6 0 -3.052297 0.697042 0.157901 6 6 0 -1.876041 1.412767 -0.117404 7 1 0 -1.882530 -2.501091 -0.114719 8 1 0 -3.968771 -1.241976 0.382248 9 1 0 -3.968961 1.241080 0.383236 10 1 0 -1.882908 2.500908 -0.112710 11 16 0 1.688672 0.000066 0.140288 12 6 0 0.659078 -1.319380 -0.485572 13 1 0 0.757383 -2.262478 0.083477 14 1 0 0.902128 -1.602431 -1.527305 15 6 0 0.658884 1.319878 -0.484481 16 1 0 0.901898 1.603831 -1.525977 17 1 0 0.757045 2.262517 0.085352 18 8 0 1.629749 -0.000539 1.584297 19 8 0 2.980009 0.000431 -0.505711 --------------------------------------------------------------------- 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 2.790597 2.408470 1.404148 0.000000 5 C 2.408470 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440735 2.825713 2.431573 1.404148 7 H 3.432809 2.158427 1.088173 2.166710 3.416245 8 H 3.879927 3.393627 2.158803 1.089507 2.156397 9 H 3.393627 3.879927 3.417138 2.156397 1.089507 10 H 2.158427 3.432810 3.913864 3.416245 2.166710 11 S 2.543139 2.543136 3.843078 4.791955 4.791959 12 C 2.447839 1.494081 2.563048 3.817518 4.272507 13 H 3.342634 2.174238 2.774223 4.119113 4.824724 14 H 3.047270 2.172221 3.120506 4.392421 4.874932 15 C 1.494081 2.447839 3.745263 4.272506 3.817517 16 H 2.172222 3.047279 4.335617 4.874942 4.392421 17 H 2.174236 3.342629 4.525772 4.824714 4.119109 18 O 3.118448 3.118440 4.145312 4.943953 4.943964 19 O 3.751554 3.751555 5.072148 6.108547 6.108548 6 7 8 9 10 6 C 0.000000 7 H 3.913864 0.000000 8 H 3.417139 2.486915 0.000000 9 H 2.158803 4.313350 2.483056 0.000000 10 H 1.088173 5.001999 4.313350 2.486915 0.000000 11 S 3.843086 4.367413 5.797230 5.797236 4.367425 12 C 3.745264 2.827321 4.709150 5.359993 4.603837 13 H 4.525782 2.658075 4.844298 5.890934 5.449722 14 H 4.335604 3.249201 5.244232 5.955100 5.157024 15 C 2.563048 4.603836 5.359991 4.709149 2.827322 16 H 3.120501 5.157040 5.955112 5.244229 3.249186 17 H 2.774225 5.449711 5.890922 4.844295 2.658083 18 O 4.145333 4.634169 5.859140 5.859157 4.634202 19 O 5.072149 5.482224 7.114604 7.114606 5.482225 11 12 13 14 15 11 S 0.000000 12 C 1.786813 0.000000 13 H 2.447373 1.105855 0.000000 14 H 2.442850 1.106525 1.746778 0.000000 15 C 1.786814 2.639258 3.628437 3.112320 0.000000 16 H 2.442849 3.112324 4.190414 3.206262 1.106525 17 H 2.447373 3.628435 4.524996 4.190410 1.105855 18 O 1.445211 2.639300 2.851290 3.574571 2.639304 19 O 1.443906 2.670024 3.226138 2.816099 2.670021 16 17 18 19 16 H 0.000000 17 H 1.746778 0.000000 18 O 3.574573 2.851293 0.000000 19 O 2.816093 3.226137 2.488239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755540 0.7145653 0.6375996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1547579261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.940627506741E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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= 40 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 -0.000201755 -0.000003041 0.001014001 2 6 -0.000201783 0.000002131 0.001013954 3 6 -0.000447893 0.000040693 -0.000144891 4 6 -0.000751007 -0.000011275 -0.001485207 5 6 -0.000750934 0.000012367 -0.001484985 6 6 -0.000447789 -0.000040661 -0.000144609 7 1 -0.000037127 0.000003440 -0.000013391 8 1 -0.000071889 0.000004366 -0.000219662 9 1 -0.000071881 -0.000004194 -0.000219629 10 1 -0.000037111 -0.000003437 -0.000013347 11 16 0.001055458 0.000000025 0.000216723 12 6 -0.000217949 -0.000145728 0.001505100 13 1 -0.000027512 0.000040230 0.000194224 14 1 -0.000038807 -0.000096796 0.000157023 15 6 -0.000217960 0.000144389 0.001505051 16 1 -0.000038827 0.000096639 0.000157077 17 1 -0.000027499 -0.000040386 0.000194163 18 8 0.003292696 0.000000383 0.000159999 19 8 -0.000760431 0.000000854 -0.002391594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292696 RMS 0.000741957 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 = 0.004542216 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.99346 # 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 -0.701813 0.712260 -0.354551 2 6 0 -0.701708 -0.712071 -0.355130 3 6 0 -1.878851 -1.412804 -0.119573 4 6 0 -3.057385 -0.697624 0.147102 5 6 0 -3.057491 0.697054 0.147660 6 6 0 -1.879063 1.412627 -0.118436 7 1 0 -1.885542 -2.500960 -0.115849 8 1 0 -3.975756 -1.242011 0.364489 9 1 0 -3.975945 1.241128 0.365479 10 1 0 -1.885918 2.500777 -0.113836 11 16 0 1.691295 0.000066 0.140811 12 6 0 0.657516 -1.320357 -0.475121 13 1 0 0.755136 -2.259976 0.100025 14 1 0 0.899145 -1.610738 -1.515306 15 6 0 0.657322 1.320846 -0.474031 16 1 0 0.898913 1.612125 -1.513972 17 1 0 0.754798 2.260001 0.101896 18 8 0 1.646811 -0.000537 1.585318 19 8 0 2.976189 0.000436 -0.518214 --------------------------------------------------------------------- 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 2.825431 2.431483 1.404116 7 H 3.432634 2.158434 1.088182 2.166652 3.416167 8 H 3.880064 3.393830 2.158818 1.089504 2.156432 9 H 3.393830 3.880064 3.417080 2.156432 1.089504 10 H 2.158435 3.432634 3.913592 3.416167 2.166652 11 S 2.545500 2.545497 3.848369 4.799664 4.799667 12 C 2.448234 1.493954 2.562835 3.817781 4.273065 13 H 3.341187 2.173837 2.775574 4.120495 4.825186 14 H 3.050695 2.171713 3.115206 4.387654 4.873020 15 C 1.493954 2.448234 3.745752 4.273064 3.817780 16 H 2.171714 3.050703 4.337110 4.873028 4.387654 17 H 2.173836 3.341182 4.524894 4.825177 4.120491 18 O 3.128451 3.128444 4.163106 4.968285 4.968295 19 O 3.749824 3.749825 5.072236 6.110152 6.110152 6 7 8 9 10 6 C 0.000000 7 H 3.913592 0.000000 8 H 3.417080 2.486900 0.000000 9 H 2.158818 4.313315 2.483139 0.000000 10 H 1.088182 5.001737 4.313315 2.486900 0.000000 11 S 3.848375 4.372043 5.805881 5.805886 4.372053 12 C 3.745753 2.826666 4.709384 5.360670 4.604417 13 H 4.524903 2.660424 4.846394 5.891632 5.448456 14 H 4.337098 3.241211 5.237771 5.952898 5.159966 15 C 2.562835 4.604416 5.360668 4.709383 2.826667 16 H 3.115201 5.159981 5.952908 5.237768 3.241198 17 H 2.775575 5.448445 5.891620 4.846391 2.660431 18 O 4.163124 4.650118 5.885996 5.886011 4.650148 19 O 5.072237 5.482272 7.117049 7.117050 5.482273 11 12 13 14 15 11 S 0.000000 12 C 1.786501 0.000000 13 H 2.446599 1.105986 0.000000 14 H 2.442317 1.106657 1.746866 0.000000 15 C 1.786502 2.641203 3.627863 3.120403 0.000000 16 H 2.442316 3.120407 4.197479 3.222863 1.106657 17 H 2.446599 3.627862 4.519978 4.197475 1.105987 18 O 1.445192 2.639325 2.847147 3.572900 2.639329 19 O 1.444046 2.668819 3.228739 2.811438 2.668817 16 17 18 19 16 H 0.000000 17 H 1.746866 0.000000 18 O 3.572902 2.847150 0.000000 19 O 2.811433 3.228738 2.488392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782611 0.7128560 0.6359330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0595427212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.944379344809E-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= 41 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 -0.000196037 -0.000002674 0.000976202 2 6 -0.000196062 0.000001806 0.000976159 3 6 -0.000426295 0.000039854 -0.000145318 4 6 -0.000706758 -0.000011323 -0.001436768 5 6 -0.000706694 0.000012382 -0.001436569 6 6 -0.000426205 -0.000039818 -0.000145067 7 1 -0.000035307 0.000003373 -0.000013488 8 1 -0.000066759 0.000004311 -0.000212051 9 1 -0.000066752 -0.000004145 -0.000212021 10 1 -0.000035294 -0.000003368 -0.000013449 11 16 0.001001209 0.000000018 0.000214341 12 6 -0.000210822 -0.000141630 0.001469304 13 1 -0.000027030 0.000040817 0.000189595 14 1 -0.000037038 -0.000094552 0.000154920 15 6 -0.000210834 0.000140331 0.001469270 16 1 -0.000037058 0.000094399 0.000154975 17 1 -0.000027017 -0.000040969 0.000189537 18 8 0.003189300 0.000000369 0.000128493 19 8 -0.000778545 0.000000819 -0.002308065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189300 RMS 0.000717962 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 = 0.004723931 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.23787 # 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 -0.703075 0.712170 -0.347621 2 6 0 -0.702969 -0.711987 -0.348201 3 6 0 -1.881821 -1.412664 -0.120642 4 6 0 -3.062437 -0.697629 0.136870 5 6 0 -3.062542 0.697068 0.137429 6 6 0 -1.882033 1.412487 -0.119503 7 1 0 -1.888497 -2.500829 -0.117021 8 1 0 -3.982525 -1.242045 0.346780 9 1 0 -3.982713 1.241176 0.347773 10 1 0 -1.888872 2.500647 -0.115005 11 16 0 1.693857 0.000066 0.141344 12 6 0 0.655954 -1.321336 -0.464586 13 1 0 0.752861 -2.257373 0.116741 14 1 0 0.896218 -1.619140 -1.503125 15 6 0 0.655759 1.321815 -0.463495 16 1 0 0.895984 1.620515 -1.501786 17 1 0 0.752524 2.257384 0.118607 18 8 0 1.663878 -0.000535 1.586208 19 8 0 2.972154 0.000440 -0.530683 --------------------------------------------------------------------- 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 2.790853 2.408856 1.404081 0.000000 5 C 2.408856 2.790853 2.431393 1.394697 0.000000 6 C 1.390116 2.440468 2.825152 2.431393 1.404081 7 H 3.432458 2.158443 1.088191 2.166593 3.416090 8 H 3.880199 3.394031 2.158832 1.089501 2.156468 9 H 3.394031 3.880199 3.417020 2.156468 1.089501 10 H 2.158443 3.432458 3.913322 3.416090 2.166593 11 S 2.547835 2.547833 3.853559 4.807196 4.807199 12 C 2.448630 1.493829 2.562604 3.818009 4.273592 13 H 3.339696 2.173437 2.776946 4.121857 4.825603 14 H 3.054166 2.171215 3.109886 4.382889 4.871141 15 C 1.493829 2.448630 3.746230 4.273591 3.818008 16 H 2.171216 3.054174 4.338656 4.871149 4.382889 17 H 2.173436 3.339691 4.523966 4.825595 4.121853 18 O 3.138489 3.138482 4.180840 4.992452 4.992460 19 O 3.747983 3.747984 5.072087 6.111401 6.111401 6 7 8 9 10 6 C 0.000000 7 H 3.913322 0.000000 8 H 3.417021 2.486886 0.000000 9 H 2.158832 4.313279 2.483221 0.000000 10 H 1.088191 5.001477 4.313279 2.486886 0.000000 11 S 3.853565 4.376585 5.814324 5.814329 4.376594 12 C 3.746231 2.825994 4.709575 5.361309 4.604987 13 H 4.523974 2.662835 4.848473 5.892273 5.447129 14 H 4.338646 3.233156 5.231298 5.950731 5.162969 15 C 2.562604 4.604986 5.361307 4.709574 2.825994 16 H 3.109881 5.162983 5.950740 5.231296 3.233144 17 H 2.776947 5.447120 5.892263 4.848471 2.662842 18 O 4.180857 4.666030 5.912648 5.912661 4.666056 19 O 5.072088 5.482098 7.119078 7.119079 5.482098 11 12 13 14 15 11 S 0.000000 12 C 1.786196 0.000000 13 H 2.445835 1.106118 0.000000 14 H 2.441789 1.106787 1.746957 0.000000 15 C 1.786196 2.643152 3.627215 3.128557 0.000000 16 H 2.441789 3.128560 4.204537 3.239656 1.106787 17 H 2.445836 3.627214 4.514758 4.204534 1.106118 18 O 1.445176 2.639352 2.842992 3.571157 2.639356 19 O 1.444182 2.667629 3.231430 2.806812 2.667626 16 17 18 19 16 H 0.000000 17 H 1.746957 0.000000 18 O 3.571159 2.842995 0.000000 19 O 2.806807 3.231429 2.488537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808708 0.7111871 0.6343071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9663768538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.948011346423E-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= 41 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 -0.000190235 -0.000002262 0.000939567 2 6 -0.000190257 0.000001430 0.000939526 3 6 -0.000405190 0.000039022 -0.000145159 4 6 -0.000664331 -0.000011324 -0.001389274 5 6 -0.000664277 0.000012351 -0.001389093 6 6 -0.000405113 -0.000038979 -0.000144937 7 1 -0.000033530 0.000003306 -0.000013509 8 1 -0.000061859 0.000004262 -0.000204635 9 1 -0.000061853 -0.000004101 -0.000204609 10 1 -0.000033518 -0.000003301 -0.000013472 11 16 0.000948993 0.000000011 0.000211262 12 6 -0.000203713 -0.000137471 0.001433296 13 1 -0.000026517 0.000041371 0.000184887 14 1 -0.000035359 -0.000092244 0.000152753 15 6 -0.000203725 0.000136213 0.001433276 16 1 -0.000035378 0.000092096 0.000152808 17 1 -0.000026504 -0.000041520 0.000184831 18 8 0.003086540 0.000000356 0.000098041 19 8 -0.000794177 0.000000786 -0.002225558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086540 RMS 0.000694360 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 = 0.004917195 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.48228 # 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 -0.704336 0.712080 -0.340729 2 6 0 -0.704231 -0.711903 -0.341309 3 6 0 -1.884735 -1.412525 -0.121742 4 6 0 -3.067347 -0.697636 0.126646 5 6 0 -3.067452 0.697082 0.127206 6 6 0 -1.884946 1.412348 -0.120602 7 1 0 -1.891396 -2.500700 -0.118231 8 1 0 -3.989082 -1.242078 0.329117 9 1 0 -3.989269 1.241222 0.330112 10 1 0 -1.891770 2.500519 -0.116212 11 16 0 1.696360 0.000066 0.141885 12 6 0 0.654392 -1.322315 -0.453967 13 1 0 0.750559 -2.254666 0.133620 14 1 0 0.893345 -1.627634 -1.490764 15 6 0 0.654197 1.322785 -0.452877 16 1 0 0.893110 1.628997 -1.489419 17 1 0 0.750223 2.254664 0.135482 18 8 0 1.680944 -0.000533 1.586966 19 8 0 2.967905 0.000444 -0.543114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423983 0.000000 3 C 2.440337 1.390206 0.000000 4 C 2.790979 2.409047 1.404043 0.000000 5 C 2.409047 2.790979 2.431304 1.394718 0.000000 6 C 1.390206 2.440337 2.824874 2.431304 1.404043 7 H 3.432284 2.158453 1.088201 2.166533 3.416015 8 H 3.880333 3.394231 2.158843 1.089498 2.156504 9 H 3.394231 3.880333 3.416960 2.156504 1.089498 10 H 2.158453 3.432284 3.913054 3.416015 2.166533 11 S 2.550142 2.550140 3.858647 4.814554 4.814557 12 C 2.449026 1.493704 2.562358 3.818204 4.274091 13 H 3.338160 2.173036 2.778342 4.123202 4.825978 14 H 3.057683 2.170727 3.104548 4.378127 4.869296 15 C 1.493704 2.449026 3.746699 4.274090 3.818203 16 H 2.170728 3.057690 4.340256 4.869303 4.378127 17 H 2.173035 3.338156 4.522991 4.825971 4.123199 18 O 3.148554 3.148548 4.198509 5.016449 5.016456 19 O 3.746030 3.746030 5.071701 6.112296 6.112297 6 7 8 9 10 6 C 0.000000 7 H 3.913054 0.000000 8 H 3.416960 2.486873 0.000000 9 H 2.158843 4.313243 2.483301 0.000000 10 H 1.088201 5.001219 4.313243 2.486873 0.000000 11 S 3.858652 4.381037 5.822563 5.822567 4.381045 12 C 3.746699 2.825305 4.709726 5.361912 4.605549 13 H 4.522998 2.665312 4.850541 5.892861 5.445741 14 H 4.340246 3.225038 5.224817 5.948601 5.166033 15 C 2.562358 4.605548 5.361910 4.709725 2.825305 16 H 3.104544 5.166046 5.948609 5.224815 3.225027 17 H 2.778343 5.445733 5.892852 4.850539 2.665318 18 O 4.198523 4.681896 5.939093 5.939105 4.681919 19 O 5.071701 5.481702 7.120697 7.120697 5.481702 11 12 13 14 15 11 S 0.000000 12 C 1.785897 0.000000 13 H 2.445082 1.106249 0.000000 14 H 2.441267 1.106917 1.747049 0.000000 15 C 1.785898 2.645100 3.626489 3.136777 0.000000 16 H 2.441266 3.136781 4.211582 3.256632 1.106916 17 H 2.445082 3.626488 4.509330 4.211579 1.106249 18 O 1.445164 2.639380 2.838828 3.569340 2.639383 19 O 1.444316 2.666455 3.234211 2.802228 2.666453 16 17 18 19 16 H 0.000000 17 H 1.747049 0.000000 18 O 3.569342 2.838831 0.000000 19 O 2.802223 3.234210 2.488677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833860 0.7095583 0.6327215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8752717142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.951525452164E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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= 41 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 -0.000184354 -0.000001842 0.000903988 2 6 -0.000184374 0.000001043 0.000903954 3 6 -0.000384657 0.000038198 -0.000144503 4 6 -0.000623634 -0.000011332 -0.001342685 5 6 -0.000623588 0.000012328 -0.001342523 6 6 -0.000384591 -0.000038151 -0.000144306 7 1 -0.000031796 0.000003240 -0.000013462 8 1 -0.000057178 0.000004216 -0.000197393 9 1 -0.000057173 -0.000004060 -0.000197369 10 1 -0.000031786 -0.000003234 -0.000013432 11 16 0.000898771 0.000000004 0.000207610 12 6 -0.000196633 -0.000133236 0.001397137 13 1 -0.000025976 0.000041893 0.000180103 14 1 -0.000033757 -0.000089874 0.000150529 15 6 -0.000196645 0.000132018 0.001397130 16 1 -0.000033774 0.000089731 0.000150585 17 1 -0.000025965 -0.000042038 0.000180050 18 8 0.002984610 0.000000342 0.000068704 19 8 -0.000807499 0.000000755 -0.002144117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984610 RMS 0.000671156 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 = 0.005125374 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.72669 # 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 -0.705596 0.711990 -0.333872 2 6 0 -0.705491 -0.711819 -0.334452 3 6 0 -1.887593 -1.412387 -0.122873 4 6 0 -3.072117 -0.697644 0.116431 5 6 0 -3.072221 0.697097 0.116992 6 6 0 -1.887804 1.412211 -0.121731 7 1 0 -1.894236 -2.500572 -0.119476 8 1 0 -3.995429 -1.242110 0.311499 9 1 0 -3.995615 1.241268 0.312496 10 1 0 -1.894609 2.500391 -0.117454 11 16 0 1.698804 0.000066 0.142434 12 6 0 0.652831 -1.323294 -0.443268 13 1 0 0.748232 -2.251854 0.150659 14 1 0 0.890524 -1.636217 -1.478222 15 6 0 0.652636 1.323754 -0.442178 16 1 0 0.890287 1.637569 -1.476871 17 1 0 0.747897 2.251837 0.152517 18 8 0 1.698006 -0.000532 1.587588 19 8 0 2.963442 0.000449 -0.555504 --------------------------------------------------------------------- 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 2.791104 2.409235 1.404002 0.000000 5 C 2.409235 2.791104 2.431215 1.394741 0.000000 6 C 1.390298 2.440208 2.824598 2.431215 1.404002 7 H 3.432110 2.158464 1.088210 2.166473 3.415941 8 H 3.880465 3.394430 2.158853 1.089496 2.156541 9 H 3.394430 3.880465 3.416898 2.156541 1.089496 10 H 2.158464 3.432110 3.912788 3.415941 2.166473 11 S 2.552419 2.552417 3.863632 4.821738 4.821740 12 C 2.449423 1.493580 2.562098 3.818369 4.274563 13 H 3.336578 2.172637 2.779765 4.124537 4.826314 14 H 3.061244 2.170250 3.099194 4.373370 4.867486 15 C 1.493580 2.449423 3.747158 4.274562 3.818368 16 H 2.170251 3.061250 4.341908 4.867492 4.373370 17 H 2.172636 3.336575 4.521967 4.826307 4.124534 18 O 3.158639 3.158633 4.216104 5.040272 5.040278 19 O 3.743963 3.743963 5.071077 6.112839 6.112840 6 7 8 9 10 6 C 0.000000 7 H 3.912788 0.000000 8 H 3.416898 2.486860 0.000000 9 H 2.158853 4.313207 2.483379 0.000000 10 H 1.088210 5.000963 4.313207 2.486860 0.000000 11 S 3.863636 4.385399 5.830598 5.830601 4.385406 12 C 3.747158 2.824602 4.709839 5.362482 4.606101 13 H 4.521974 2.667859 4.852604 5.893401 5.444292 14 H 4.341899 3.216860 5.218329 5.946508 5.169157 15 C 2.562098 4.606101 5.362481 4.709839 2.824602 16 H 3.099190 5.169168 5.946515 5.218327 3.216850 17 H 2.779766 5.444285 5.893393 4.852602 2.667864 18 O 4.216117 4.697709 5.965326 5.965337 4.697730 19 O 5.071077 5.481083 7.121905 7.121906 5.481082 11 12 13 14 15 11 S 0.000000 12 C 1.785605 0.000000 13 H 2.444340 1.106379 0.000000 14 H 2.440750 1.107045 1.747143 0.000000 15 C 1.785606 2.647048 3.625681 3.145061 0.000000 16 H 2.440750 3.145064 4.218607 3.273786 1.107045 17 H 2.444340 3.625680 4.503691 4.218604 1.106379 18 O 1.445155 2.639406 2.834658 3.567448 2.639409 19 O 1.444447 2.665298 3.237081 2.797691 2.665296 16 17 18 19 16 H 0.000000 17 H 1.747143 0.000000 18 O 3.567449 2.834661 0.000000 19 O 2.797686 3.237080 2.488810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858092 0.7079696 0.6311759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7862381297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.954923606586E-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= 41 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 -0.000178396 -0.000001467 0.000869396 2 6 -0.000178414 0.000000705 0.000869361 3 6 -0.000364758 0.000037382 -0.000143421 4 6 -0.000584586 -0.000011386 -0.001296960 5 6 -0.000584546 0.000012352 -0.001296815 6 6 -0.000364702 -0.000037331 -0.000143249 7 1 -0.000030109 0.000003174 -0.000013366 8 1 -0.000052709 0.000004172 -0.000190317 9 1 -0.000052705 -0.000004022 -0.000190297 10 1 -0.000030101 -0.000003168 -0.000013339 11 16 0.000850475 -0.000000001 0.000203520 12 6 -0.000189610 -0.000128963 0.001360863 13 1 -0.000025416 0.000042379 0.000175256 14 1 -0.000032226 -0.000087444 0.000148249 15 6 -0.000189623 0.000127779 0.001360867 16 1 -0.000032243 0.000087304 0.000148304 17 1 -0.000025404 -0.000042520 0.000175203 18 8 0.002883653 0.000000332 0.000040585 19 8 -0.000818580 0.000000725 -0.002063840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883653 RMS 0.000648355 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 = 0.005347189 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.97110 # 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 -0.706854 0.711899 -0.327050 2 6 0 -0.706749 -0.711735 -0.327630 3 6 0 -1.890393 -1.412251 -0.124032 4 6 0 -3.076746 -0.697652 0.106224 5 6 0 -3.076850 0.697113 0.106786 6 6 0 -1.890603 1.412074 -0.122889 7 1 0 -1.897016 -2.500444 -0.120753 8 1 0 -4.001567 -1.242142 0.293924 9 1 0 -4.001753 1.241313 0.294924 10 1 0 -1.897389 2.500264 -0.118728 11 16 0 1.701188 0.000066 0.142989 12 6 0 0.651271 -1.324270 -0.432488 13 1 0 0.745881 -2.248933 0.167854 14 1 0 0.887755 -1.644886 -1.465499 15 6 0 0.651076 1.324722 -0.431398 16 1 0 0.887517 1.646225 -1.464143 17 1 0 0.745547 2.248902 0.169708 18 8 0 1.715058 -0.000530 1.588072 19 8 0 2.958768 0.000453 -0.567850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423634 0.000000 3 C 2.440081 1.390392 0.000000 4 C 2.791227 2.409422 1.403959 0.000000 5 C 2.409422 2.791227 2.431126 1.394765 0.000000 6 C 1.390392 2.440081 2.824325 2.431126 1.403959 7 H 3.431938 2.158476 1.088219 2.166412 3.415868 8 H 3.880595 3.394626 2.158861 1.089493 2.156579 9 H 3.394626 3.880595 3.416836 2.156579 1.089493 10 H 2.158476 3.431938 3.912525 3.415868 2.166412 11 S 2.554665 2.554663 3.868513 4.828749 4.828751 12 C 2.449818 1.493457 2.561824 3.818504 4.275009 13 H 3.334951 2.172238 2.781218 4.125863 4.826613 14 H 3.064846 2.169783 3.093826 4.368619 4.865710 15 C 1.493457 2.449818 3.747607 4.275008 3.818504 16 H 2.169784 3.064852 4.343611 4.865716 4.368619 17 H 2.172237 3.334948 4.520896 4.826607 4.125861 18 O 3.168739 3.168734 4.233619 5.063915 5.063921 19 O 3.741781 3.741781 5.070214 6.113031 6.113031 6 7 8 9 10 6 C 0.000000 7 H 3.912525 0.000000 8 H 3.416836 2.486849 0.000000 9 H 2.158861 4.313172 2.483455 0.000000 10 H 1.088219 5.000709 4.313172 2.486849 0.000000 11 S 3.868517 4.389668 5.838431 5.838434 4.389674 12 C 3.747607 2.823887 4.709918 5.363020 4.606645 13 H 4.520902 2.670479 4.854666 5.893894 5.442782 14 H 4.343603 3.208625 5.211837 5.944453 5.172339 15 C 2.561824 4.606644 5.363019 4.709917 2.823887 16 H 3.093823 5.172348 5.944460 5.211835 3.208616 17 H 2.781219 5.442775 5.893887 4.854665 2.670484 18 O 4.233631 4.713463 5.991346 5.991355 4.713481 19 O 5.070213 5.480239 7.122707 7.122707 5.480239 11 12 13 14 15 11 S 0.000000 12 C 1.785320 0.000000 13 H 2.443609 1.106509 0.000000 14 H 2.440240 1.107172 1.747238 0.000000 15 C 1.785320 2.648992 3.624789 3.153403 0.000000 16 H 2.440240 3.153405 4.225604 3.291111 1.107172 17 H 2.443609 3.624788 4.497835 4.225601 1.106509 18 O 1.445149 2.639431 2.830484 3.565477 2.639433 19 O 1.444575 2.664161 3.240041 2.793207 2.664159 16 17 18 19 16 H 0.000000 17 H 1.747238 0.000000 18 O 3.565479 2.830486 0.000000 19 O 2.793203 3.240040 2.488938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881427 0.7064208 0.6296699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6992832081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.958207757382E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-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= 41 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 -0.000172473 -0.000000983 0.000835745 2 6 -0.000172487 0.000000251 0.000835715 3 6 -0.000345327 0.000036573 -0.000142016 4 6 -0.000547223 -0.000011332 -0.001252049 5 6 -0.000547190 0.000012267 -0.001251921 6 6 -0.000345278 -0.000036518 -0.000141867 7 1 -0.000028472 0.000003109 -0.000013230 8 1 -0.000048445 0.000004131 -0.000183401 9 1 -0.000048442 -0.000003986 -0.000183384 10 1 -0.000028465 -0.000003103 -0.000013206 11 16 0.000804044 -0.000000005 0.000199082 12 6 -0.000182646 -0.000124634 0.001324523 13 1 -0.000024837 0.000042829 0.000170349 14 1 -0.000030762 -0.000084962 0.000145919 15 6 -0.000182660 0.000123489 0.001324533 16 1 -0.000030778 0.000084826 0.000145974 17 1 -0.000024826 -0.000042967 0.000170299 18 8 0.002783792 0.000000320 0.000013713 19 8 -0.000827526 0.000000696 -0.001984779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783792 RMS 0.000625958 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 = 0.005584195 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.21551 # 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 -0.708109 0.711809 -0.320262 2 6 0 -0.708004 -0.711650 -0.320842 3 6 0 -1.893134 -1.412115 -0.125218 4 6 0 -3.081235 -0.697661 0.096025 5 6 0 -3.081339 0.697130 0.096588 6 6 0 -1.893344 1.411940 -0.124074 7 1 0 -1.899736 -2.500319 -0.122060 8 1 0 -4.007499 -1.242172 0.276391 9 1 0 -4.007684 1.241357 0.277393 10 1 0 -1.900107 2.500139 -0.120033 11 16 0 1.703513 0.000066 0.143550 12 6 0 0.649714 -1.325245 -0.421630 13 1 0 0.743509 -2.245901 0.185200 14 1 0 0.885037 -1.653637 -1.452595 15 6 0 0.649518 1.325686 -0.420540 16 1 0 0.884796 1.654964 -1.451233 17 1 0 0.743175 2.245855 0.187050 18 8 0 1.732098 -0.000528 1.588414 19 8 0 2.953881 0.000458 -0.580149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409606 1.403915 0.000000 5 C 2.409606 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824055 2.431038 1.403915 7 H 3.431767 2.158489 1.088228 2.166351 3.415797 8 H 3.880724 3.394821 2.158867 1.089490 2.156616 9 H 3.394821 3.880724 3.416772 2.156616 1.089490 10 H 2.158489 3.431767 3.912264 3.415797 2.166351 11 S 2.556877 2.556876 3.873289 4.835587 4.835589 12 C 2.450213 1.493336 2.561539 3.818613 4.275430 13 H 3.333277 2.171840 2.782704 4.127186 4.826877 14 H 3.068490 2.169327 3.088445 4.363877 4.863971 15 C 1.493336 2.450214 3.748047 4.275429 3.818613 16 H 2.169328 3.068494 4.345364 4.863975 4.363878 17 H 2.171840 3.333274 4.519778 4.826872 4.127184 18 O 3.178848 3.178844 4.251050 5.087376 5.087381 19 O 3.739483 3.739483 5.069110 6.112872 6.112872 6 7 8 9 10 6 C 0.000000 7 H 3.912264 0.000000 8 H 3.416772 2.486838 0.000000 9 H 2.158867 4.313136 2.483529 0.000000 10 H 1.088228 5.000458 4.313136 2.486838 0.000000 11 S 3.873292 4.393845 5.846064 5.846067 4.393850 12 C 3.748047 2.823160 4.709964 5.363528 4.607180 13 H 4.519783 2.673177 4.856733 5.894345 5.441209 14 H 4.345357 3.200336 5.205344 5.942438 5.175577 15 C 2.561539 4.607179 5.363527 4.709964 2.823160 16 H 3.088443 5.175586 5.942444 5.205342 3.200328 17 H 2.782705 5.441203 5.894338 4.856732 2.673182 18 O 4.251059 4.729153 6.017146 6.017155 4.729169 19 O 5.069110 5.479171 7.123103 7.123103 5.479171 11 12 13 14 15 11 S 0.000000 12 C 1.785041 0.000000 13 H 2.442890 1.106638 0.000000 14 H 2.439737 1.107298 1.747335 0.000000 15 C 1.785041 2.650931 3.623809 3.161799 0.000000 16 H 2.439737 3.161801 4.232566 3.308601 1.107298 17 H 2.442890 3.623808 4.491757 4.232564 1.106638 18 O 1.445148 2.639452 2.826308 3.563428 2.639454 19 O 1.444700 2.663044 3.243090 2.788782 2.663042 16 17 18 19 16 H 0.000000 17 H 1.747335 0.000000 18 O 3.563429 2.826310 0.000000 19 O 2.788779 3.243089 2.489061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903887 0.7049118 0.6282034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6144133128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.961379854559E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166523 -0.000000524 0.000802981 2 6 -0.000166536 -0.000000178 0.000802951 3 6 -0.000326517 0.000035773 -0.000140307 4 6 -0.000511425 -0.000011300 -0.001207955 5 6 -0.000511396 0.000012206 -0.001207840 6 6 -0.000326476 -0.000035716 -0.000140180 7 1 -0.000026884 0.000003045 -0.000013058 8 1 -0.000044378 0.000004090 -0.000176635 9 1 -0.000044376 -0.000003951 -0.000176620 10 1 -0.000026879 -0.000003039 -0.000013037 11 16 0.000759427 -0.000000007 0.000194367 12 6 -0.000175756 -0.000120275 0.001288152 13 1 -0.000024244 0.000043242 0.000165391 14 1 -0.000029361 -0.000082431 0.000143542 15 6 -0.000175768 0.000119163 0.001288170 16 1 -0.000029377 0.000082299 0.000143595 17 1 -0.000024233 -0.000043376 0.000165343 18 8 0.002685122 0.000000309 -0.000011867 19 8 -0.000834418 0.000000667 -0.001906993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685122 RMS 0.000603968 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 = 0.005837233 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.45993 # 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 -0.709359 0.711720 -0.313506 2 6 0 -0.709254 -0.711567 -0.314086 3 6 0 -1.895816 -1.411982 -0.126431 4 6 0 -3.085585 -0.697671 0.085835 5 6 0 -3.085689 0.697147 0.086399 6 6 0 -1.896025 1.411806 -0.125285 7 1 0 -1.902393 -2.500194 -0.123394 8 1 0 -4.013226 -1.242202 0.258901 9 1 0 -4.013411 1.241400 0.259904 10 1 0 -1.902764 2.500015 -0.121365 11 16 0 1.705780 0.000066 0.144115 12 6 0 0.648158 -1.326215 -0.410695 13 1 0 0.741115 -2.242755 0.202693 14 1 0 0.882367 -1.662466 -1.439511 15 6 0 0.647963 1.326647 -0.409604 16 1 0 0.882125 1.663781 -1.438143 17 1 0 0.740782 2.242696 0.204539 18 8 0 1.749121 -0.000526 1.588614 19 8 0 2.948783 0.000462 -0.592398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423286 0.000000 3 C 2.439833 1.390584 0.000000 4 C 2.791470 2.409788 1.403868 0.000000 5 C 2.409788 2.791470 2.430950 1.394819 0.000000 6 C 1.390584 2.439833 2.823788 2.430950 1.403868 7 H 3.431598 2.158502 1.088237 2.166289 3.415728 8 H 3.880850 3.395014 2.158873 1.089488 2.156654 9 H 3.395014 3.880850 3.416709 2.156654 1.089488 10 H 2.158502 3.431598 3.912006 3.415728 2.166289 11 S 2.559055 2.559054 3.877959 4.842252 4.842254 12 C 2.450607 1.493216 2.561243 3.818697 4.275828 13 H 3.331555 2.171444 2.784225 4.128507 4.827109 14 H 3.072172 2.168882 3.083054 4.359146 4.862268 15 C 1.493216 2.450607 3.748478 4.275828 3.818696 16 H 2.168883 3.072176 4.347167 4.862272 4.359146 17 H 2.171444 3.331553 4.518612 4.827104 4.128505 18 O 3.188962 3.188958 4.268389 5.110649 5.110654 19 O 3.737067 3.737068 5.067767 6.112363 6.112363 6 7 8 9 10 6 C 0.000000 7 H 3.912006 0.000000 8 H 3.416709 2.486827 0.000000 9 H 2.158873 4.313101 2.483602 0.000000 10 H 1.088237 5.000209 4.313101 2.486827 0.000000 11 S 3.877961 4.397928 5.853497 5.853499 4.397932 12 C 3.748478 2.822424 4.709980 5.364007 4.607705 13 H 4.518617 2.675956 4.858808 5.894754 5.439575 14 H 4.347161 3.191996 5.198852 5.940463 5.178872 15 C 2.561243 4.607705 5.364006 4.709980 2.822424 16 H 3.083052 5.178879 5.940468 5.198850 3.191990 17 H 2.784226 5.439570 5.894749 4.858807 2.675960 18 O 4.268398 4.744772 6.042726 6.042733 4.744786 19 O 5.067766 5.477878 7.123096 7.123096 5.477878 11 12 13 14 15 11 S 0.000000 12 C 1.784768 0.000000 13 H 2.442183 1.106767 0.000000 14 H 2.439241 1.107422 1.747434 0.000000 15 C 1.784769 2.652862 3.622737 3.170245 0.000000 16 H 2.439240 3.170247 4.239487 3.326247 1.107422 17 H 2.442183 3.622736 4.485452 4.239486 1.106767 18 O 1.445149 2.639470 2.822135 3.561299 2.639472 19 O 1.444822 2.661947 3.246228 2.784422 2.661946 16 17 18 19 16 H 0.000000 17 H 1.747434 0.000000 18 O 3.561300 2.822136 0.000000 19 O 2.784419 3.246227 2.489178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925490 0.7034424 0.6267760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5316337605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.964441848799E-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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160585 -0.000000056 0.000771069 2 6 -0.000160596 -0.000000616 0.000771044 3 6 -0.000308295 0.000034982 -0.000138345 4 6 -0.000477165 -0.000011258 -0.001164658 5 6 -0.000477141 0.000012135 -0.001164556 6 6 -0.000308260 -0.000034922 -0.000138236 7 1 -0.000025348 0.000002982 -0.000012859 8 1 -0.000040504 0.000004052 -0.000170014 9 1 -0.000040502 -0.000003918 -0.000170001 10 1 -0.000025343 -0.000002976 -0.000012840 11 16 0.000716575 -0.000000012 0.000189436 12 6 -0.000168946 -0.000115890 0.001251788 13 1 -0.000023638 0.000043616 0.000160389 14 1 -0.000028021 -0.000079855 0.000141119 15 6 -0.000168959 0.000114814 0.001251812 16 1 -0.000028035 0.000079727 0.000141173 17 1 -0.000023629 -0.000043746 0.000160342 18 8 0.002587728 0.000000300 -0.000036133 19 8 -0.000839336 0.000000641 -0.001830532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587728 RMS 0.000582387 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 = 0.006107245 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.70434 # 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 -0.710604 0.711630 -0.306783 2 6 0 -0.710499 -0.711483 -0.307363 3 6 0 -1.898437 -1.411849 -0.127669 4 6 0 -3.089796 -0.697682 0.075653 5 6 0 -3.089899 0.697166 0.076218 6 6 0 -1.898646 1.411675 -0.126522 7 1 0 -1.904987 -2.500071 -0.124756 8 1 0 -4.018750 -1.242231 0.241452 9 1 0 -4.018934 1.241442 0.242457 10 1 0 -1.905357 2.499893 -0.122725 11 16 0 1.707987 0.000066 0.144685 12 6 0 0.646605 -1.327181 -0.399683 13 1 0 0.738701 -2.239495 0.220330 14 1 0 0.879747 -1.671370 -1.426247 15 6 0 0.646410 1.327603 -0.398592 16 1 0 0.879503 1.672673 -1.424872 17 1 0 0.738369 2.239420 0.222172 18 8 0 1.766123 -0.000524 1.588669 19 8 0 2.943475 0.000466 -0.604595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423114 0.000000 3 C 2.439712 1.390683 0.000000 4 C 2.791589 2.409968 1.403820 0.000000 5 C 2.409968 2.791589 2.430864 1.394848 0.000000 6 C 1.390683 2.439712 2.823524 2.430864 1.403820 7 H 3.431430 2.158516 1.088245 2.166228 3.415660 8 H 3.880974 3.395204 2.158876 1.089485 2.156693 9 H 3.395204 3.880974 3.416644 2.156693 1.089485 10 H 2.158516 3.431430 3.911751 3.415660 2.166228 11 S 2.561197 2.561196 3.882521 4.848746 4.848747 12 C 2.451000 1.493097 2.560937 3.818757 4.276205 13 H 3.329786 2.171051 2.785784 4.129831 4.827310 14 H 3.075892 2.168448 3.077655 4.354428 4.860602 15 C 1.493097 2.451000 3.748899 4.276204 3.818757 16 H 2.168448 3.075895 4.349019 4.860606 4.354428 17 H 2.171050 3.329783 4.517400 4.827306 4.129829 18 O 3.199075 3.199072 4.285634 5.133731 5.133735 19 O 3.734533 3.734534 5.066182 6.111506 6.111505 6 7 8 9 10 6 C 0.000000 7 H 3.911751 0.000000 8 H 3.416644 2.486818 0.000000 9 H 2.158876 4.313066 2.483673 0.000000 10 H 1.088245 4.999964 4.313066 2.486818 0.000000 11 S 3.882524 4.401916 5.860731 5.860733 4.401919 12 C 3.748900 2.821680 4.709969 5.364459 4.608222 13 H 4.517404 2.678818 4.860896 5.895125 5.437878 14 H 4.349013 3.183609 5.192364 5.938529 5.182220 15 C 2.560937 4.608221 5.364459 4.709968 2.821680 16 H 3.077652 5.182227 5.938533 5.192363 3.183603 17 H 2.785785 5.437873 5.895120 4.860896 2.678822 18 O 4.285641 4.760316 6.068079 6.068085 4.760328 19 O 5.066181 5.476359 7.122686 7.122686 5.476358 11 12 13 14 15 11 S 0.000000 12 C 1.784503 0.000000 13 H 2.441489 1.106894 0.000000 14 H 2.438751 1.107545 1.747534 0.000000 15 C 1.784503 2.654784 3.621570 3.178736 0.000000 16 H 2.438751 3.178738 4.246359 3.344043 1.107544 17 H 2.441489 3.621569 4.478915 4.246358 1.106894 18 O 1.445154 2.639485 2.817967 3.559088 2.639487 19 O 1.444940 2.660873 3.249454 2.780130 2.660871 16 17 18 19 16 H 0.000000 17 H 1.747534 0.000000 18 O 3.559089 2.817968 0.000000 19 O 2.780127 3.249454 2.489290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946257 0.7020126 0.6253875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4509489714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.967395689867E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154672 0.000000419 0.000739983 2 6 -0.000154681 -0.000001062 0.000739961 3 6 -0.000290661 0.000034202 -0.000136162 4 6 -0.000444402 -0.000011206 -0.001122148 5 6 -0.000444382 0.000012054 -0.001122058 6 6 -0.000290632 -0.000034140 -0.000136067 7 1 -0.000023863 0.000002920 -0.000012634 8 1 -0.000036815 0.000004015 -0.000163535 9 1 -0.000036814 -0.000003885 -0.000163524 10 1 -0.000023859 -0.000002913 -0.000012619 11 16 0.000675446 -0.000000015 0.000184332 12 6 -0.000162225 -0.000111492 0.001215464 13 1 -0.000023024 0.000043950 0.000155349 14 1 -0.000026738 -0.000077240 0.000138655 15 6 -0.000162237 0.000110451 0.001215492 16 1 -0.000026751 0.000077115 0.000138708 17 1 -0.000023014 -0.000044076 0.000155304 18 8 0.002491678 0.000000291 -0.000059070 19 8 -0.000842355 0.000000614 -0.001755431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491678 RMS 0.000561214 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 = 0.006395603 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.94875 # 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 -0.711843 0.711542 -0.300091 2 6 0 -0.711738 -0.711400 -0.300672 3 6 0 -1.900996 -1.411719 -0.128931 4 6 0 -3.093868 -0.697693 0.065481 5 6 0 -3.093971 0.697184 0.066047 6 6 0 -1.901205 1.411545 -0.127783 7 1 0 -1.907517 -2.499950 -0.126142 8 1 0 -4.024071 -1.242259 0.224044 9 1 0 -4.024256 1.241483 0.225051 10 1 0 -1.907887 2.499772 -0.124109 11 16 0 1.710135 0.000066 0.145259 12 6 0 0.645056 -1.328140 -0.388597 13 1 0 0.736268 -2.236116 0.238106 14 1 0 0.877174 -1.680346 -1.412801 15 6 0 0.644860 1.328554 -0.387506 16 1 0 0.876929 1.681636 -1.411420 17 1 0 0.735937 2.236027 0.239943 18 8 0 1.783103 -0.000522 1.588577 19 8 0 2.937956 0.000470 -0.616737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422942 0.000000 3 C 2.439593 1.390782 0.000000 4 C 2.791707 2.410145 1.403771 0.000000 5 C 2.410145 2.791707 2.430778 1.394878 0.000000 6 C 1.390782 2.439593 2.823264 2.430778 1.403771 7 H 3.431264 2.158531 1.088254 2.166166 3.415593 8 H 3.881096 3.395392 2.158879 1.089483 2.156731 9 H 3.395392 3.881096 3.416580 2.156731 1.089483 10 H 2.158531 3.431264 3.911500 3.415593 2.166166 11 S 2.563301 2.563300 3.886976 4.855067 4.855068 12 C 2.451390 1.492980 2.560623 3.818796 4.276560 13 H 3.327967 2.170659 2.787383 4.131160 4.827482 14 H 3.079647 2.168025 3.072249 4.349724 4.858975 15 C 1.492980 2.451390 3.749312 4.276559 3.818795 16 H 2.168025 3.079650 4.350918 4.858978 4.349724 17 H 2.170659 3.327965 4.516141 4.827479 4.131159 18 O 3.209184 3.209181 4.302777 5.156618 5.156621 19 O 3.731879 3.731880 5.064355 6.110299 6.110299 6 7 8 9 10 6 C 0.000000 7 H 3.911500 0.000000 8 H 3.416580 2.486809 0.000000 9 H 2.158879 4.313031 2.483742 0.000000 10 H 1.088254 4.999722 4.313031 2.486809 0.000000 11 S 3.886978 4.405808 5.867767 5.867769 4.405811 12 C 3.749312 2.820930 4.709931 5.364886 4.608729 13 H 4.516145 2.681769 4.863001 5.895460 5.436119 14 H 4.350914 3.175177 5.185884 5.936637 5.185622 15 C 2.560623 4.608729 5.364885 4.709931 2.820930 16 H 3.072247 5.185628 5.936641 5.185883 3.175172 17 H 2.787384 5.436114 5.895456 4.863000 2.681772 18 O 4.302784 4.775780 6.093204 6.093209 4.775790 19 O 5.064354 5.474614 7.121876 7.121876 5.474613 11 12 13 14 15 11 S 0.000000 12 C 1.784244 0.000000 13 H 2.440808 1.107021 0.000000 14 H 2.438270 1.107665 1.747635 0.000000 15 C 1.784244 2.656694 3.620306 3.187268 0.000000 16 H 2.438270 3.187269 4.253175 3.361982 1.107665 17 H 2.440809 3.620305 4.472143 4.253174 1.107021 18 O 1.445161 2.639495 2.813808 3.556794 2.639497 19 O 1.445055 2.659821 3.252769 2.775911 2.659820 16 17 18 19 16 H 0.000000 17 H 1.747635 0.000000 18 O 3.556795 2.813809 0.000000 19 O 2.775909 3.252768 2.489397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966205 0.7006221 0.6240378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3723628061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.970243324538E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148795 0.000000898 0.000709701 2 6 -0.000148803 -0.000001514 0.000709684 3 6 -0.000273614 0.000033432 -0.000133781 4 6 -0.000413099 -0.000011144 -0.001080421 5 6 -0.000413082 0.000011963 -0.001080342 6 6 -0.000273589 -0.000033368 -0.000133703 7 1 -0.000022429 0.000002858 -0.000012390 8 1 -0.000033307 0.000003978 -0.000157196 9 1 -0.000033306 -0.000003853 -0.000157186 10 1 -0.000022426 -0.000002852 -0.000012377 11 16 0.000636002 -0.000000017 0.000179096 12 6 -0.000155598 -0.000107090 0.001179209 13 1 -0.000022401 0.000044244 0.000150278 14 1 -0.000025509 -0.000074590 0.000136151 15 6 -0.000155610 0.000106083 0.001179242 16 1 -0.000025522 0.000074468 0.000136203 17 1 -0.000022392 -0.000044366 0.000150234 18 8 0.002397028 0.000000282 -0.000080674 19 8 -0.000843546 0.000000589 -0.001681729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397028 RMS 0.000540448 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 = 0.006703455 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.19316 # 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 -0.713076 0.711454 -0.293431 2 6 0 -0.712971 -0.711318 -0.294012 3 6 0 -1.903493 -1.411590 -0.130216 4 6 0 -3.097802 -0.697705 0.055319 5 6 0 -3.097905 0.697204 0.055885 6 6 0 -1.903701 1.411417 -0.129068 7 1 0 -1.909983 -2.499830 -0.127552 8 1 0 -4.029193 -1.242286 0.206678 9 1 0 -4.029377 1.241524 0.207686 10 1 0 -1.910352 2.499653 -0.125517 11 16 0 1.712223 0.000066 0.145837 12 6 0 0.643510 -1.329093 -0.377437 13 1 0 0.733817 -2.232617 0.256016 14 1 0 0.874649 -1.689389 -1.399175 15 6 0 0.643314 1.329497 -0.376346 16 1 0 0.874402 1.690667 -1.397787 17 1 0 0.733487 2.232513 0.257850 18 8 0 1.800055 -0.000521 1.588337 19 8 0 2.932228 0.000475 -0.628821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422772 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791822 2.410319 1.403720 0.000000 5 C 2.410319 2.791822 2.430693 1.394909 0.000000 6 C 1.390882 2.439477 2.823008 2.430693 1.403720 7 H 3.431100 2.158546 1.088262 2.166105 3.415528 8 H 3.881216 3.395577 2.158880 1.089480 2.156770 9 H 3.395577 3.881216 3.416515 2.156770 1.089480 10 H 2.158546 3.431100 3.911252 3.415528 2.166105 11 S 2.565366 2.565366 3.891321 4.861216 4.861217 12 C 2.451777 1.492865 2.560302 3.818814 4.276895 13 H 3.326100 2.170271 2.789025 4.132497 4.827628 14 H 3.083437 2.167612 3.066838 4.345038 4.857387 15 C 1.492865 2.451777 3.749715 4.276895 3.818814 16 H 2.167613 3.083440 4.352865 4.857390 4.345038 17 H 2.170270 3.326098 4.514836 4.827625 4.132496 18 O 3.219283 3.219281 4.319816 5.179306 5.179309 19 O 3.729104 3.729105 5.062285 6.108745 6.108744 6 7 8 9 10 6 C 0.000000 7 H 3.911252 0.000000 8 H 3.416515 2.486801 0.000000 9 H 2.158880 4.312997 2.483810 0.000000 10 H 1.088262 4.999483 4.312997 2.486801 0.000000 11 S 3.891323 4.409603 5.874606 5.874608 4.409606 12 C 3.749715 2.820176 4.709870 5.365287 4.609227 13 H 4.514839 2.684810 4.865126 5.895761 5.434296 14 H 4.352861 3.166704 5.179414 5.934789 5.189076 15 C 2.560302 4.609226 5.365287 4.709870 2.820176 16 H 3.066837 5.189081 5.934792 5.179413 3.166699 17 H 2.789025 5.434292 5.895757 4.865125 2.684812 18 O 4.319821 4.791159 6.118095 6.118100 4.791168 19 O 5.062284 5.472641 7.120667 7.120666 5.472640 11 12 13 14 15 11 S 0.000000 12 C 1.783992 0.000000 13 H 2.440142 1.107146 0.000000 14 H 2.437796 1.107785 1.747738 0.000000 15 C 1.783992 2.658590 3.618940 3.195836 0.000000 16 H 2.437796 3.195837 4.259927 3.380056 1.107785 17 H 2.440142 3.618939 4.465130 4.259926 1.107146 18 O 1.445172 2.639502 2.809661 3.554417 2.639503 19 O 1.445167 2.658792 3.256171 2.771771 2.658791 16 17 18 19 16 H 0.000000 17 H 1.747738 0.000000 18 O 3.554418 2.809662 0.000000 19 O 2.771769 3.256170 2.489500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985352 0.6992709 0.6227265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2958790070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.972986694248E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142980 0.000001402 0.000680206 2 6 -0.000142986 -0.000001991 0.000680190 3 6 -0.000257126 0.000032668 -0.000131231 4 6 -0.000383232 -0.000011046 -0.001039472 5 6 -0.000383218 0.000011836 -0.001039401 6 6 -0.000257105 -0.000032604 -0.000131167 7 1 -0.000021045 0.000002798 -0.000012128 8 1 -0.000029980 0.000003941 -0.000150992 9 1 -0.000029979 -0.000003821 -0.000150984 10 1 -0.000021042 -0.000002792 -0.000012116 11 16 0.000598235 -0.000000020 0.000173743 12 6 -0.000149074 -0.000102696 0.001143053 13 1 -0.000021772 0.000044494 0.000145179 14 1 -0.000024336 -0.000071908 0.000133610 15 6 -0.000149086 0.000101722 0.001143089 16 1 -0.000024348 0.000071790 0.000133661 17 1 -0.000021763 -0.000044613 0.000145136 18 8 0.002303829 0.000000274 -0.000100936 19 8 -0.000842992 0.000000564 -0.001609441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303829 RMS 0.000520090 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 = 0.007032073 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.43757 # 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 -0.714300 0.711367 -0.286802 2 6 0 -0.714195 -0.711236 -0.287383 3 6 0 -1.905926 -1.411464 -0.131525 4 6 0 -3.101597 -0.697717 0.045166 5 6 0 -3.101700 0.697224 0.045733 6 6 0 -1.906134 1.411291 -0.130375 7 1 0 -1.912383 -2.499712 -0.128984 8 1 0 -4.034115 -1.242312 0.189354 9 1 0 -4.034298 1.241563 0.190363 10 1 0 -1.912752 2.499536 -0.126948 11 16 0 1.714253 0.000066 0.146417 12 6 0 0.641968 -1.330038 -0.366205 13 1 0 0.731348 -2.228995 0.274057 14 1 0 0.872171 -1.698496 -1.385367 15 6 0 0.641772 1.330432 -0.365114 16 1 0 0.871922 1.699761 -1.383973 17 1 0 0.731019 2.228876 0.275887 18 8 0 1.816977 -0.000519 1.587947 19 8 0 2.926291 0.000479 -0.640845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422603 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791936 2.410490 1.403668 0.000000 5 C 2.410490 2.791936 2.430609 1.394940 0.000000 6 C 1.390983 2.439363 2.822755 2.430609 1.403668 7 H 3.430938 2.158562 1.088270 2.166044 3.415465 8 H 3.881334 3.395760 2.158880 1.089478 2.156808 9 H 3.395760 3.881334 3.416451 2.156808 1.089478 10 H 2.158562 3.430938 3.911008 3.415465 2.166044 11 S 2.567391 2.567391 3.895557 4.867193 4.867194 12 C 2.452162 1.492751 2.559974 3.818814 4.277211 13 H 3.324182 2.169885 2.790711 4.133845 4.827748 14 H 3.087259 2.167212 3.061426 4.340370 4.855839 15 C 1.492751 2.452162 3.750110 4.277211 3.818813 16 H 2.167212 3.087262 4.354858 4.855841 4.340371 17 H 2.169885 3.324181 4.513484 4.827745 4.133844 18 O 3.229370 3.229368 4.336745 5.201791 5.201794 19 O 3.726206 3.726207 5.059972 6.106843 6.106843 6 7 8 9 10 6 C 0.000000 7 H 3.911008 0.000000 8 H 3.416451 2.486793 0.000000 9 H 2.158880 4.312963 2.483875 0.000000 10 H 1.088270 4.999248 4.312963 2.486793 0.000000 11 S 3.895558 4.413301 5.881248 5.881249 4.413303 12 C 3.750110 2.819419 4.709787 5.365666 4.609715 13 H 4.513487 2.687944 4.867274 5.896030 5.432410 14 H 4.354854 3.158193 5.172957 5.932985 5.192579 15 C 2.559974 4.609715 5.365665 4.709787 2.819419 16 H 3.061424 5.192584 5.932988 5.172956 3.158189 17 H 2.790712 5.432407 5.896027 4.867273 2.687947 18 O 4.336750 4.806448 6.142751 6.142755 4.806456 19 O 5.059971 5.470441 7.119060 7.119059 5.470440 11 12 13 14 15 11 S 0.000000 12 C 1.783747 0.000000 13 H 2.439489 1.107271 0.000000 14 H 2.437330 1.107902 1.747841 0.000000 15 C 1.783747 2.660470 3.617469 3.204435 0.000000 16 H 2.437330 3.204436 4.266608 3.398257 1.107902 17 H 2.439489 3.617468 4.457872 4.266607 1.107271 18 O 1.445186 2.639503 2.805531 3.551955 2.639504 19 O 1.445274 2.657787 3.259659 2.767714 2.657787 16 17 18 19 16 H 0.000000 17 H 1.747841 0.000000 18 O 3.551956 2.805532 0.000000 19 O 2.767712 3.259658 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003715 0.6979588 0.6214535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2214999174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.975627732864E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-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 -0.000137208 0.000001885 0.000651485 2 6 -0.000137213 -0.000002448 0.000651468 3 6 -0.000241255 0.000031922 -0.000128521 4 6 -0.000354732 -0.000010969 -0.000999299 5 6 -0.000354721 0.000011731 -0.000999238 6 6 -0.000241238 -0.000031857 -0.000128467 7 1 -0.000019715 0.000002738 -0.000011852 8 1 -0.000026816 0.000003906 -0.000144925 9 1 -0.000026816 -0.000003791 -0.000144919 10 1 -0.000019712 -0.000002732 -0.000011842 11 16 0.000562038 -0.000000021 0.000168322 12 6 -0.000142652 -0.000098316 0.001107017 13 1 -0.000021138 0.000044701 0.000140061 14 1 -0.000023212 -0.000069199 0.000131033 15 6 -0.000142664 0.000097375 0.001107057 16 1 -0.000023224 0.000069084 0.000131082 17 1 -0.000021129 -0.000044815 0.000140019 18 8 0.002212129 0.000000265 -0.000119870 19 8 -0.000840722 0.000000539 -0.001538610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212129 RMS 0.000500136 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 = 0.007383672 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.68199 # 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 -0.715515 0.711280 -0.280204 2 6 0 -0.715411 -0.711156 -0.280785 3 6 0 -1.908295 -1.411339 -0.132855 4 6 0 -3.105255 -0.697729 0.035024 5 6 0 -3.105358 0.697244 0.035592 6 6 0 -1.908503 1.411167 -0.131705 7 1 0 -1.914717 -2.499596 -0.130439 8 1 0 -4.038839 -1.242337 0.172071 9 1 0 -4.039022 1.241602 0.173081 10 1 0 -1.915086 2.499421 -0.128402 11 16 0 1.716224 0.000066 0.146999 12 6 0 0.640431 -1.330973 -0.354902 13 1 0 0.728864 -2.225249 0.292223 14 1 0 0.869738 -1.707662 -1.371379 15 6 0 0.640235 1.331358 -0.353811 16 1 0 0.869488 1.708915 -1.369978 17 1 0 0.728535 2.225115 0.294049 18 8 0 1.833865 -0.000517 1.587406 19 8 0 2.920147 0.000483 -0.652806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422436 0.000000 3 C 2.439252 1.391083 0.000000 4 C 2.792048 2.410658 1.403616 0.000000 5 C 2.410658 2.792048 2.430526 1.394973 0.000000 6 C 1.391083 2.439252 2.822507 2.430526 1.403616 7 H 3.430779 2.158578 1.088279 2.165983 3.415403 8 H 3.881450 3.395940 2.158879 1.089476 2.156846 9 H 3.395940 3.881450 3.416386 2.156846 1.089476 10 H 2.158578 3.430779 3.910769 3.415403 2.165983 11 S 2.569374 2.569374 3.899682 4.872999 4.872999 12 C 2.452543 1.492640 2.559642 3.818796 4.277509 13 H 3.322214 2.169503 2.792444 4.135207 4.827844 14 H 3.091112 2.166822 3.056013 4.335724 4.854331 15 C 1.492640 2.452543 3.750495 4.277509 3.818796 16 H 2.166822 3.091114 4.356895 4.854333 4.335725 17 H 2.169503 3.322213 4.512086 4.827842 4.135206 18 O 3.239439 3.239437 4.353560 5.224070 5.224072 19 O 3.723184 3.723185 5.057414 6.104595 6.104594 6 7 8 9 10 6 C 0.000000 7 H 3.910769 0.000000 8 H 3.416386 2.486786 0.000000 9 H 2.158879 4.312930 2.483939 0.000000 10 H 1.088279 4.999018 4.312930 2.486786 0.000000 11 S 3.899683 4.416901 5.887694 5.887695 4.416903 12 C 3.750495 2.818660 4.709684 5.366022 4.610193 13 H 4.512088 2.691176 4.869450 5.896269 5.430460 14 H 4.356892 3.149648 5.166517 5.931226 5.196132 15 C 2.559642 4.610193 5.366021 4.709683 2.818660 16 H 3.056012 5.196135 5.931229 5.166516 3.149645 17 H 2.792445 5.430457 5.896266 4.869449 2.691178 18 O 4.353564 4.821645 6.167166 6.167170 4.821651 19 O 5.057413 5.468013 7.117057 7.117057 5.468012 11 12 13 14 15 11 S 0.000000 12 C 1.783508 0.000000 13 H 2.438851 1.107394 0.000000 14 H 2.436872 1.108017 1.747946 0.000000 15 C 1.783508 2.662331 3.615890 3.213061 0.000000 16 H 2.436872 3.213062 4.273211 3.416577 1.108017 17 H 2.438851 3.615890 4.450364 4.273210 1.107394 18 O 1.445203 2.639500 2.801421 3.549408 2.639501 19 O 1.445378 2.656807 3.263232 2.763744 2.656807 16 17 18 19 16 H 0.000000 17 H 1.747946 0.000000 18 O 3.549409 2.801422 0.000000 19 O 2.763743 3.263232 2.489691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021312 0.6966857 0.6202186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1492284589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.978168363822E-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=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131506 0.000002367 0.000623519 2 6 -0.000131510 -0.000002905 0.000623503 3 6 -0.000225965 0.000031190 -0.000125668 4 6 -0.000327583 -0.000010885 -0.000959901 5 6 -0.000327574 0.000011620 -0.000959848 6 6 -0.000225950 -0.000031124 -0.000125626 7 1 -0.000018435 0.000002680 -0.000011563 8 1 -0.000023817 0.000003872 -0.000138991 9 1 -0.000023816 -0.000003761 -0.000138987 10 1 -0.000018433 -0.000002673 -0.000011556 11 16 0.000527407 -0.000000022 0.000162845 12 6 -0.000136340 -0.000093960 0.001071128 13 1 -0.000020499 0.000044863 0.000134928 14 1 -0.000022138 -0.000066466 0.000128420 15 6 -0.000136352 0.000093052 0.001071170 16 1 -0.000022149 0.000066353 0.000128468 17 1 -0.000020490 -0.000044973 0.000134886 18 8 0.002121963 0.000000258 -0.000137480 19 8 -0.000836815 0.000000514 -0.001469247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121963 RMS 0.000480585 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 = 0.007759594 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.92640 # 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 -0.716721 0.711195 -0.273635 2 6 0 -0.716617 -0.711076 -0.274217 3 6 0 -1.910599 -1.411217 -0.134207 4 6 0 -3.108775 -0.697742 0.024893 5 6 0 -3.108878 0.697264 0.025461 6 6 0 -1.910807 1.411046 -0.133057 7 1 0 -1.916984 -2.499483 -0.131914 8 1 0 -4.043366 -1.242361 0.154831 9 1 0 -4.043549 1.241640 0.155842 10 1 0 -1.917353 2.499308 -0.129876 11 16 0 1.718136 0.000066 0.147584 12 6 0 0.638898 -1.331898 -0.343531 13 1 0 0.726364 -2.221376 0.310510 14 1 0 0.867351 -1.716884 -1.357211 15 6 0 0.638702 1.332273 -0.342439 16 1 0 0.867100 1.718125 -1.355802 17 1 0 0.726036 2.221227 0.312332 18 8 0 1.850716 -0.000515 1.586713 19 8 0 2.913794 0.000487 -0.664702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439143 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439143 2.822263 2.430445 1.403562 7 H 3.430622 2.158594 1.088286 2.165923 3.415343 8 H 3.881563 3.396116 2.158877 1.089474 2.156884 9 H 3.396116 3.881563 3.416322 2.156884 1.089474 10 H 2.158594 3.430622 3.910533 3.415343 2.165923 11 S 2.571315 2.571314 3.903695 4.878633 4.878633 12 C 2.452921 1.492530 2.559305 3.818763 4.277790 13 H 3.320195 2.169125 2.794227 4.136585 4.827919 14 H 3.094994 2.166444 3.050603 4.331102 4.852865 15 C 1.492530 2.452921 3.750871 4.277790 3.818763 16 H 2.166444 3.094996 4.358977 4.852867 4.331102 17 H 2.169125 3.320194 4.510642 4.827917 4.136584 18 O 3.249487 3.249485 4.370256 5.246138 5.246140 19 O 3.720038 3.720038 5.054612 6.102000 6.102000 6 7 8 9 10 6 C 0.000000 7 H 3.910533 0.000000 8 H 3.416322 2.486780 0.000000 9 H 2.158877 4.312897 2.484001 0.000000 10 H 1.088286 4.998791 4.312897 2.486780 0.000000 11 S 3.903696 4.420402 5.893944 5.893945 4.420404 12 C 3.750871 2.817902 4.709562 5.366357 4.610662 13 H 4.510644 2.694508 4.871656 5.896479 5.428446 14 H 4.358975 3.141073 5.160095 5.929514 5.199731 15 C 2.559305 4.610662 5.366356 4.709562 2.817902 16 H 3.050601 5.199734 5.929516 5.160095 3.141070 17 H 2.794227 5.428444 5.896477 4.871655 2.694509 18 O 4.370259 4.836743 6.191338 6.191341 4.836748 19 O 5.054611 5.465357 7.114659 7.114659 5.465356 11 12 13 14 15 11 S 0.000000 12 C 1.783276 0.000000 13 H 2.438228 1.107515 0.000000 14 H 2.436423 1.108130 1.748051 0.000000 15 C 1.783276 2.664171 3.614201 3.221708 0.000000 16 H 2.436423 3.221709 4.279727 3.435009 1.108130 17 H 2.438228 3.614200 4.442603 4.279726 1.107515 18 O 1.445223 2.639493 2.797335 3.546775 2.639494 19 O 1.445479 2.655853 3.266889 2.759866 2.655852 16 17 18 19 16 H 0.000000 17 H 1.748051 0.000000 18 O 3.546775 2.797336 0.000000 19 O 2.759865 3.266889 2.489780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038159 0.6954515 0.6190217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0790668871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.980610497653E-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= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125882 0.000002852 0.000596296 2 6 -0.000125885 -0.000003366 0.000596283 3 6 -0.000211251 0.000030472 -0.000122686 4 6 -0.000301747 -0.000010792 -0.000921276 5 6 -0.000301741 0.000011499 -0.000921229 6 6 -0.000211237 -0.000030406 -0.000122654 7 1 -0.000017206 0.000002623 -0.000011263 8 1 -0.000020976 0.000003838 -0.000133191 9 1 -0.000020976 -0.000003732 -0.000133187 10 1 -0.000017204 -0.000002616 -0.000011257 11 16 0.000494307 -0.000000023 0.000157327 12 6 -0.000130140 -0.000089637 0.001035406 13 1 -0.000019857 0.000044978 0.000129784 14 1 -0.000021112 -0.000063713 0.000125774 15 6 -0.000130151 0.000088760 0.001035450 16 1 -0.000021122 0.000063604 0.000125820 17 1 -0.000019848 -0.000045084 0.000129743 18 8 0.002033361 0.000000252 -0.000153774 19 8 -0.000831334 0.000000490 -0.001401367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033361 RMS 0.000461433 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 = 0.008161818 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.17081 # 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 -0.717917 0.711111 -0.267097 2 6 0 -0.717812 -0.710998 -0.267678 3 6 0 -1.912837 -1.411097 -0.135580 4 6 0 -3.112158 -0.697755 0.014773 5 6 0 -3.112261 0.697285 0.015342 6 6 0 -1.913045 1.410927 -0.134429 7 1 0 -1.919183 -2.499371 -0.133409 8 1 0 -4.047697 -1.242385 0.137632 9 1 0 -4.047880 1.241676 0.138644 10 1 0 -1.919552 2.499197 -0.131370 11 16 0 1.719988 0.000066 0.148170 12 6 0 0.637371 -1.332811 -0.332091 13 1 0 0.723850 -2.217374 0.328913 14 1 0 0.865010 -1.726157 -1.342862 15 6 0 0.637175 1.333177 -0.330998 16 1 0 0.864757 1.727385 -1.341446 17 1 0 0.723523 2.217210 0.330731 18 8 0 1.867527 -0.000513 1.585865 19 8 0 2.907235 0.000492 -0.676531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422109 0.000000 3 C 2.439036 1.391284 0.000000 4 C 2.792265 2.410985 1.403508 0.000000 5 C 2.410985 2.792265 2.430365 1.395041 0.000000 6 C 1.391284 2.439036 2.822024 2.430365 1.403508 7 H 3.430468 2.158611 1.088294 2.165864 3.415285 8 H 3.881673 3.396289 2.158874 1.089472 2.156922 9 H 3.396289 3.881673 3.416258 2.156922 1.089472 10 H 2.158611 3.430468 3.910302 3.415285 2.165864 11 S 2.573211 2.573211 3.907597 4.884095 4.884096 12 C 2.453294 1.492422 2.558966 3.818715 4.278054 13 H 3.318124 2.168751 2.796060 4.137981 4.827972 14 H 3.098904 2.166078 3.045196 4.326505 4.851440 15 C 1.492422 2.453294 3.751238 4.278054 3.818715 16 H 2.166078 3.098905 4.361102 4.851442 4.326506 17 H 2.168751 3.318123 4.509152 4.827971 4.137980 18 O 3.259509 3.259508 4.386829 5.267993 5.267994 19 O 3.716765 3.716765 5.051564 6.099061 6.099061 6 7 8 9 10 6 C 0.000000 7 H 3.910302 0.000000 8 H 3.416258 2.486775 0.000000 9 H 2.158874 4.312864 2.484061 0.000000 10 H 1.088294 4.998568 4.312864 2.486775 0.000000 11 S 3.907597 4.423804 5.899999 5.900000 4.423805 12 C 3.751238 2.817145 4.709425 5.366671 4.611121 13 H 4.509153 2.697942 4.873895 5.896664 5.426369 14 H 4.361100 3.132470 5.153696 5.927848 5.203375 15 C 2.558965 4.611121 5.366671 4.709425 2.817145 16 H 3.045196 5.203378 5.927850 5.153696 3.132467 17 H 2.796061 5.426367 5.896662 4.873895 2.697943 18 O 4.386832 4.851739 6.215264 6.215266 4.851744 19 O 5.051564 5.462473 7.111869 7.111869 5.462472 11 12 13 14 15 11 S 0.000000 12 C 1.783051 0.000000 13 H 2.437621 1.107635 0.000000 14 H 2.435983 1.108241 1.748157 0.000000 15 C 1.783051 2.665989 3.612396 3.230372 0.000000 16 H 2.435983 3.230373 4.286150 3.453543 1.108241 17 H 2.437621 3.612396 4.434584 4.286149 1.107635 18 O 1.445245 2.639481 2.793277 3.544056 2.639481 19 O 1.445575 2.654923 3.270629 2.756084 2.654923 16 17 18 19 16 H 0.000000 17 H 1.748157 0.000000 18 O 3.544056 2.793278 0.000000 19 O 2.756083 3.270629 2.489865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054275 0.6942561 0.6178625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0110171248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.982956029034E-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=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-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= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120341 0.000003332 0.000569804 2 6 -0.000120344 -0.000003822 0.000569792 3 6 -0.000197112 0.000029768 -0.000119587 4 6 -0.000277189 -0.000010696 -0.000883420 5 6 -0.000277183 0.000011376 -0.000883378 6 6 -0.000197101 -0.000029702 -0.000119563 7 1 -0.000016026 0.000002567 -0.000010953 8 1 -0.000018290 0.000003805 -0.000127521 9 1 -0.000018290 -0.000003703 -0.000127518 10 1 -0.000016025 -0.000002560 -0.000010948 11 16 0.000462701 -0.000000025 0.000151787 12 6 -0.000124057 -0.000085356 0.000999871 13 1 -0.000019211 0.000045044 0.000124635 14 1 -0.000020132 -0.000060944 0.000123095 15 6 -0.000124067 0.000084512 0.000999916 16 1 -0.000020142 0.000060837 0.000123140 17 1 -0.000019204 -0.000045147 0.000124595 18 8 0.001946350 0.000000245 -0.000168769 19 8 -0.000824336 0.000000467 -0.001334979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946350 RMS 0.000442676 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 = 0.008589677 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.41522 # 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 -0.719102 0.711028 -0.260588 2 6 0 -0.718997 -0.710920 -0.261170 3 6 0 -1.915008 -1.410980 -0.136973 4 6 0 -3.115404 -0.697768 0.004665 5 6 0 -3.115507 0.697306 0.005234 6 6 0 -1.915216 1.410810 -0.135822 7 1 0 -1.921315 -2.499262 -0.134923 8 1 0 -4.051834 -1.242407 0.120476 9 1 0 -4.052017 1.241712 0.121489 10 1 0 -1.921683 2.499089 -0.132883 11 16 0 1.721781 0.000066 0.148758 12 6 0 0.635850 -1.333712 -0.320585 13 1 0 0.721323 -2.213242 0.347428 14 1 0 0.862712 -1.735478 -1.328333 15 6 0 0.635653 1.334068 -0.319492 16 1 0 0.862458 1.736693 -1.326910 17 1 0 0.720996 2.213062 0.349242 18 8 0 1.884295 -0.000511 1.584862 19 8 0 2.900470 0.000496 -0.688290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391384 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391384 2.438932 2.821790 2.430286 1.403454 7 H 3.430316 2.158627 1.088302 2.165805 3.415228 8 H 3.881781 3.396459 2.158871 1.089470 2.156960 9 H 3.396459 3.881781 3.416195 2.156960 1.089470 10 H 2.158627 3.430316 3.910076 3.415228 2.165805 11 S 2.575062 2.575061 3.911384 4.889387 4.889387 12 C 2.453662 1.492317 2.558624 3.818654 4.278302 13 H 3.316000 2.168382 2.797947 4.139398 4.828007 14 H 3.102838 2.165724 3.039797 4.321937 4.850059 15 C 1.492317 2.453662 3.751596 4.278302 3.818654 16 H 2.165724 3.102840 4.363268 4.850060 4.321937 17 H 2.168382 3.316000 4.507616 4.828005 4.139398 18 O 3.269503 3.269502 4.403276 5.289630 5.289631 19 O 3.713365 3.713365 5.048271 6.095777 6.095777 6 7 8 9 10 6 C 0.000000 7 H 3.910076 0.000000 8 H 3.416195 2.486770 0.000000 9 H 2.158871 4.312832 2.484119 0.000000 10 H 1.088302 4.998351 4.312832 2.486770 0.000000 11 S 3.911385 4.427105 5.905859 5.905860 4.427106 12 C 3.751596 2.816392 4.709273 5.366967 4.611569 13 H 4.507617 2.701481 4.876172 5.896823 5.424227 14 H 4.363267 3.123844 5.147323 5.926230 5.207064 15 C 2.558624 4.611569 5.366967 4.709273 2.816392 16 H 3.039796 5.207066 5.926232 5.147322 3.123842 17 H 2.797947 5.424225 5.896822 4.876171 2.701483 18 O 4.403278 4.866629 6.238939 6.238941 4.866633 19 O 5.048270 5.459360 7.108687 7.108687 5.459359 11 12 13 14 15 11 S 0.000000 12 C 1.782833 0.000000 13 H 2.437030 1.107754 0.000000 14 H 2.435551 1.108349 1.748263 0.000000 15 C 1.782833 2.667781 3.610475 3.239047 0.000000 16 H 2.435551 3.239048 4.292472 3.472172 1.108349 17 H 2.437030 3.610474 4.426304 4.292471 1.107754 18 O 1.445270 2.639464 2.789252 3.541249 2.639464 19 O 1.445668 2.654020 3.274450 2.752402 2.654020 16 17 18 19 16 H 0.000000 17 H 1.748263 0.000000 18 O 3.541250 2.789252 0.000000 19 O 2.752401 3.274450 2.489946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069676 0.6930994 0.6167409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9450833602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.985206834348E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114892 0.000003798 0.000544038 2 6 -0.000114895 -0.000004265 0.000544028 3 6 -0.000183538 0.000029081 -0.000116386 4 6 -0.000253874 -0.000010590 -0.000846334 5 6 -0.000253870 0.000011244 -0.000846297 6 6 -0.000183529 -0.000029015 -0.000116369 7 1 -0.000014900 0.000002509 -0.000010633 8 1 -0.000015753 0.000003773 -0.000121979 9 1 -0.000015753 -0.000003674 -0.000121977 10 1 -0.000014899 -0.000002503 -0.000010629 11 16 0.000432554 -0.000000025 0.000146221 12 6 -0.000118114 -0.000081170 0.000964540 13 1 -0.000018563 0.000045061 0.000119499 14 1 -0.000019197 -0.000058151 0.000120358 15 6 -0.000118125 0.000080356 0.000964585 16 1 -0.000019206 0.000058048 0.000120401 17 1 -0.000018555 -0.000045159 0.000119459 18 8 0.001860967 0.000000239 -0.000182415 19 8 -0.000815859 0.000000443 -0.001270109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860967 RMS 0.000424313 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 = 0.009042426 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.65963 # 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 -0.720274 0.710947 -0.254108 2 6 0 -0.720169 -0.710844 -0.254690 3 6 0 -1.917112 -1.410865 -0.138386 4 6 0 -3.118513 -0.697782 -0.005431 5 6 0 -3.118616 0.697328 -0.004861 6 6 0 -1.917320 1.410696 -0.137234 7 1 0 -1.923377 -2.499155 -0.136455 8 1 0 -4.055778 -1.242428 0.103362 9 1 0 -4.055961 1.241747 0.104375 10 1 0 -1.923745 2.498983 -0.134415 11 16 0 1.723516 0.000066 0.149347 12 6 0 0.634334 -1.334599 -0.309014 13 1 0 0.718783 -2.208977 0.366048 14 1 0 0.860458 -1.744841 -1.313625 15 6 0 0.634138 1.334945 -0.307921 16 1 0 0.860202 1.746043 -1.312195 17 1 0 0.718457 2.208782 0.367858 18 8 0 1.901016 -0.000509 1.583704 19 8 0 2.893499 0.000500 -0.699976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411297 1.403399 0.000000 5 C 2.411297 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821561 2.430209 1.403399 7 H 3.430168 2.158644 1.088309 2.165747 3.415174 8 H 3.881886 3.396625 2.158866 1.089468 2.156997 9 H 3.396625 3.881886 3.416132 2.156997 1.089468 10 H 2.158644 3.430168 3.909855 3.415174 2.165747 11 S 2.576865 2.576865 3.915059 4.894506 4.894507 12 C 2.454024 1.492213 2.558282 3.818581 4.278536 13 H 3.313824 2.168018 2.799889 4.140839 4.828024 14 H 3.106796 2.165382 3.034407 4.317397 4.848720 15 C 1.492213 2.454024 3.751945 4.278536 3.818581 16 H 2.165382 3.106797 4.365475 4.848721 4.317397 17 H 2.168017 3.313824 4.506035 4.828022 4.140839 18 O 3.279464 3.279463 4.419592 5.311046 5.311047 19 O 3.709837 3.709837 5.044731 6.092150 6.092150 6 7 8 9 10 6 C 0.000000 7 H 3.909855 0.000000 8 H 3.416132 2.486766 0.000000 9 H 2.158866 4.312801 2.484175 0.000000 10 H 1.088309 4.998138 4.312801 2.486766 0.000000 11 S 3.915059 4.430306 5.911526 5.911526 4.430307 12 C 3.751945 2.815644 4.709108 5.367244 4.612007 13 H 4.506036 2.705129 4.878488 5.896960 5.422020 14 H 4.365473 3.115198 5.140977 5.924661 5.210793 15 C 2.558282 4.612007 5.367244 4.709108 2.815644 16 H 3.034406 5.210795 5.924662 5.140977 3.115196 17 H 2.799889 5.422019 5.896959 4.878488 2.705130 18 O 4.419594 4.881409 6.262360 6.262362 4.881413 19 O 5.044731 5.456018 7.105116 7.105116 5.456017 11 12 13 14 15 11 S 0.000000 12 C 1.782622 0.000000 13 H 2.436456 1.107870 0.000000 14 H 2.435129 1.108455 1.748369 0.000000 15 C 1.782622 2.669545 3.608432 3.247729 0.000000 16 H 2.435129 3.247730 4.298684 3.490884 1.108455 17 H 2.436456 3.608432 4.417760 4.298684 1.107870 18 O 1.445298 2.639443 2.785263 3.538356 2.639443 19 O 1.445756 2.653143 3.278351 2.748825 2.653143 16 17 18 19 16 H 0.000000 17 H 1.748369 0.000000 18 O 3.538357 2.785264 0.000000 19 O 2.748824 3.278351 2.490023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084378 0.6919811 0.6156567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8812619564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.987364767532E-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=1.26D-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= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109551 0.000004281 0.000518971 2 6 -0.000109552 -0.000004726 0.000518961 3 6 -0.000170529 0.000028411 -0.000113083 4 6 -0.000231769 -0.000010482 -0.000810002 5 6 -0.000231766 0.000011110 -0.000809972 6 6 -0.000170521 -0.000028346 -0.000113072 7 1 -0.000013819 0.000002457 -0.000010308 8 1 -0.000013360 0.000003740 -0.000116566 9 1 -0.000013360 -0.000003646 -0.000116565 10 1 -0.000013819 -0.000002450 -0.000010305 11 16 0.000403822 -0.000000026 0.000140680 12 6 -0.000112259 -0.000076991 0.000929431 13 1 -0.000017915 0.000045027 0.000114355 14 1 -0.000018306 -0.000055362 0.000117615 15 6 -0.000112269 0.000076209 0.000929476 16 1 -0.000018314 0.000055261 0.000117657 17 1 -0.000017908 -0.000045121 0.000114315 18 8 0.001777196 0.000000233 -0.000194858 19 8 -0.000805999 0.000000421 -0.001206729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777196 RMS 0.000406334 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 = 0.009536186 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.90405 # 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 -0.721434 0.710866 -0.247657 2 6 0 -0.721329 -0.710770 -0.248238 3 6 0 -1.919148 -1.410753 -0.139817 4 6 0 -3.121486 -0.697795 -0.015514 5 6 0 -3.121589 0.697349 -0.014944 6 6 0 -1.919355 1.410585 -0.138664 7 1 0 -1.925371 -2.499050 -0.138005 8 1 0 -4.059529 -1.242449 0.086290 9 1 0 -4.059712 1.241781 0.087304 10 1 0 -1.925739 2.498879 -0.135964 11 16 0 1.725191 0.000065 0.149936 12 6 0 0.632825 -1.335471 -0.297380 13 1 0 0.716232 -2.204579 0.384768 14 1 0 0.858247 -1.754241 -1.298739 15 6 0 0.632628 1.335807 -0.296286 16 1 0 0.857990 1.755431 -1.297301 17 1 0 0.715907 2.204368 0.386574 18 8 0 1.917687 -0.000507 1.582388 19 8 0 2.886325 0.000504 -0.711587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438733 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438733 2.821338 2.430134 1.403345 7 H 3.430022 2.158660 1.088317 2.165690 3.415121 8 H 3.881989 3.396788 2.158861 1.089466 2.157034 9 H 3.396788 3.881989 3.416070 2.157034 1.089466 10 H 2.158660 3.430022 3.909639 3.415121 2.165690 11 S 2.578622 2.578621 3.918618 4.899455 4.899455 12 C 2.454381 1.492112 2.557940 3.818498 4.278755 13 H 3.311595 2.167659 2.801887 4.142306 4.828024 14 H 3.110775 2.165051 3.029027 4.312890 4.847424 15 C 1.492112 2.454381 3.752284 4.278755 3.818498 16 H 2.165051 3.110776 4.367721 4.847425 4.312890 17 H 2.167659 3.311595 4.504409 4.828024 4.142306 18 O 3.289388 3.289387 4.435772 5.332238 5.332239 19 O 3.706180 3.706180 5.040946 6.088180 6.088179 6 7 8 9 10 6 C 0.000000 7 H 3.909639 0.000000 8 H 3.416070 2.486762 0.000000 9 H 2.158861 4.312771 2.484230 0.000000 10 H 1.088317 4.997930 4.312771 2.486762 0.000000 11 S 3.918618 4.433406 5.916998 5.916999 4.433406 12 C 3.752284 2.814903 4.708931 5.367505 4.612433 13 H 4.504410 2.708887 4.880847 5.897077 5.419750 14 H 4.367719 3.106537 5.134662 5.923140 5.214562 15 C 2.557940 4.612433 5.367505 4.708931 2.814903 16 H 3.029027 5.214564 5.923141 5.134662 3.106535 17 H 2.801888 5.419748 5.897076 4.880847 2.708888 18 O 4.435774 4.896076 6.285525 6.285527 4.896078 19 O 5.040945 5.452447 7.101156 7.101156 5.452447 11 12 13 14 15 11 S 0.000000 12 C 1.782418 0.000000 13 H 2.435898 1.107985 0.000000 14 H 2.434716 1.108559 1.748476 0.000000 15 C 1.782418 2.671279 3.606267 3.256412 0.000000 16 H 2.434716 3.256412 4.304780 3.509673 1.108559 17 H 2.435898 3.606266 4.408947 4.304780 1.107985 18 O 1.445328 2.639418 2.781316 3.535376 2.639418 19 O 1.445841 2.652293 3.282330 2.745356 2.652293 16 17 18 19 16 H 0.000000 17 H 1.748476 0.000000 18 O 3.535376 2.781316 0.000000 19 O 2.745355 3.282330 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098398 0.6909013 0.6146098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8195565237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.989431650376E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-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= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104312 0.000004749 0.000494592 2 6 -0.000104314 -0.000005173 0.000494583 3 6 -0.000158073 0.000027759 -0.000109690 4 6 -0.000210837 -0.000010372 -0.000774427 5 6 -0.000210835 0.000010973 -0.000774400 6 6 -0.000158066 -0.000027694 -0.000109685 7 1 -0.000012788 0.000002404 -0.000009975 8 1 -0.000011106 0.000003709 -0.000111280 9 1 -0.000011106 -0.000003619 -0.000111280 10 1 -0.000012787 -0.000002398 -0.000009973 11 16 0.000376466 -0.000000026 0.000135157 12 6 -0.000106536 -0.000072885 0.000894557 13 1 -0.000017267 0.000044943 0.000109219 14 1 -0.000017457 -0.000052566 0.000114843 15 6 -0.000106545 0.000072133 0.000894602 16 1 -0.000017465 0.000052468 0.000114883 17 1 -0.000017259 -0.000045033 0.000109180 18 8 0.001695069 0.000000228 -0.000206052 19 8 -0.000794782 0.000000399 -0.001144856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695069 RMS 0.000388736 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 = 0.010066917 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.14846 # 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 -0.722580 0.710788 -0.241233 2 6 0 -0.722476 -0.710696 -0.241814 3 6 0 -1.921115 -1.410643 -0.141266 4 6 0 -3.124322 -0.697809 -0.025584 5 6 0 -3.124425 0.697370 -0.025015 6 6 0 -1.921323 1.410476 -0.140113 7 1 0 -1.927294 -2.498948 -0.139572 8 1 0 -4.063089 -1.242468 0.069261 9 1 0 -4.063272 1.241814 0.070275 10 1 0 -1.927662 2.498778 -0.137530 11 16 0 1.726806 0.000065 0.150526 12 6 0 0.631322 -1.336327 -0.285685 13 1 0 0.713670 -2.200045 0.403583 14 1 0 0.856078 -1.763675 -1.283675 15 6 0 0.631125 1.336653 -0.284591 16 1 0 0.855819 1.764852 -1.282230 17 1 0 0.713346 2.199819 0.405385 18 8 0 1.934304 -0.000505 1.580914 19 8 0 2.878947 0.000508 -0.723122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391679 2.438637 2.821120 2.430060 1.403290 7 H 3.429880 2.158677 1.088324 2.165634 3.415069 8 H 3.882089 3.396946 2.158855 1.089464 2.157070 9 H 3.396946 3.882089 3.416008 2.157070 1.089464 10 H 2.158677 3.429880 3.909429 3.415069 2.165634 11 S 2.580329 2.580329 3.922062 4.904232 4.904233 12 C 2.454731 1.492014 2.557599 3.818406 4.278961 13 H 3.309313 2.167305 2.803945 4.143801 4.828011 14 H 3.114774 2.164733 3.023662 4.308416 4.846171 15 C 1.492014 2.454731 3.752614 4.278961 3.818406 16 H 2.164733 3.114774 4.370004 4.846172 4.308416 17 H 2.167305 3.309313 4.502738 4.828010 4.143801 18 O 3.299272 3.299271 4.451814 5.353202 5.353203 19 O 3.702393 3.702393 5.036913 6.083868 6.083868 6 7 8 9 10 6 C 0.000000 7 H 3.909429 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484282 0.000000 10 H 1.088324 4.997727 4.312741 2.486759 0.000000 11 S 3.922062 4.436404 5.922278 5.922279 4.436404 12 C 3.752614 2.814170 4.708746 5.367749 4.612849 13 H 4.502739 2.712758 4.883252 5.897174 5.417415 14 H 4.370003 3.097864 5.128381 5.921667 5.218368 15 C 2.557599 4.612849 5.367748 4.708746 2.814170 16 H 3.023661 5.218369 5.921668 5.128381 3.097863 17 H 2.803945 5.417414 5.897173 4.883252 2.712759 18 O 4.451816 4.910624 6.308430 6.308431 4.910627 19 O 5.036913 5.448648 7.096810 7.096810 5.448648 11 12 13 14 15 11 S 0.000000 12 C 1.782221 0.000000 13 H 2.435358 1.108098 0.000000 14 H 2.434313 1.108660 1.748582 0.000000 15 C 1.782221 2.672980 3.603975 3.265090 0.000000 16 H 2.434313 3.265090 4.310752 3.528527 1.108660 17 H 2.435358 3.603974 4.399864 4.310752 1.108098 18 O 1.445360 2.639389 2.777414 3.532309 2.639389 19 O 1.445921 2.651471 3.286384 2.741999 2.651470 16 17 18 19 16 H 0.000000 17 H 1.748582 0.000000 18 O 3.532309 2.777414 0.000000 19 O 2.741999 3.286384 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111755 0.6898598 0.6136000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7599677005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.991409294132E-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=1.26D-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 -0.000099190 0.000005214 0.000470888 2 6 -0.000099190 -0.000005617 0.000470881 3 6 -0.000146162 0.000027124 -0.000106216 4 6 -0.000191047 -0.000010254 -0.000739598 5 6 -0.000191046 0.000010830 -0.000739574 6 6 -0.000146156 -0.000027060 -0.000106216 7 1 -0.000011802 0.000002354 -0.000009636 8 1 -0.000008986 0.000003678 -0.000106117 9 1 -0.000008985 -0.000003592 -0.000106117 10 1 -0.000011802 -0.000002348 -0.000009635 11 16 0.000350464 -0.000000026 0.000129670 12 6 -0.000100936 -0.000068853 0.000859930 13 1 -0.000016618 0.000044806 0.000104096 14 1 -0.000016650 -0.000049768 0.000112042 15 6 -0.000100945 0.000068131 0.000859974 16 1 -0.000016657 0.000049673 0.000112080 17 1 -0.000016611 -0.000044892 0.000104058 18 8 0.001614588 0.000000223 -0.000216026 19 8 -0.000782270 0.000000377 -0.001084484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614588 RMS 0.000371513 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 = 0.010638294 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.39287 # 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 -0.723712 0.710711 -0.234836 2 6 0 -0.723608 -0.710625 -0.235418 3 6 0 -1.923013 -1.410537 -0.142732 4 6 0 -3.127023 -0.697823 -0.035641 5 6 0 -3.127126 0.697392 -0.035071 6 6 0 -1.923220 1.410370 -0.141580 7 1 0 -1.929147 -2.498849 -0.141154 8 1 0 -4.066459 -1.242487 0.052273 9 1 0 -4.066642 1.241846 0.053288 10 1 0 -1.929515 2.498680 -0.139112 11 16 0 1.728363 0.000065 0.151116 12 6 0 0.629826 -1.337165 -0.273930 13 1 0 0.711100 -2.195375 0.422488 14 1 0 0.853950 -1.773137 -1.268434 15 6 0 0.629629 1.337482 -0.272835 16 1 0 0.853690 1.774301 -1.266982 17 1 0 0.710777 2.195132 0.424286 18 8 0 1.950866 -0.000503 1.579281 19 8 0 2.871366 0.000512 -0.734577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395214 0.000000 6 C 1.391775 2.438544 2.820908 2.429988 1.403236 7 H 3.429741 2.158693 1.088331 2.165580 3.415020 8 H 3.882186 3.397101 2.158849 1.089462 2.157106 9 H 3.397101 3.882186 3.415948 2.157106 1.089462 10 H 2.158693 3.429741 3.909224 3.415020 2.165580 11 S 2.581986 2.581986 3.925390 4.908839 4.908839 12 C 2.455075 1.491918 2.557260 3.818305 4.279154 13 H 3.306977 2.166958 2.806064 4.145327 4.827984 14 H 3.118789 2.164428 3.018312 4.303978 4.844963 15 C 1.491918 2.455075 3.752934 4.279154 3.818305 16 H 2.164428 3.118790 4.372323 4.844964 4.303978 17 H 2.166958 3.306976 4.501023 4.827984 4.145326 18 O 3.309111 3.309111 4.467713 5.373936 5.373936 19 O 3.698475 3.698475 5.032634 6.079215 6.079215 6 7 8 9 10 6 C 0.000000 7 H 3.909224 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484332 0.000000 10 H 1.088331 4.997529 4.312712 2.486757 0.000000 11 S 3.925391 4.439299 5.927366 5.927366 4.439300 12 C 3.752934 2.813447 4.708552 5.367977 4.613254 13 H 4.501023 2.716744 4.885706 5.897254 5.415015 14 H 4.372322 3.089183 5.122137 5.920245 5.222209 15 C 2.557260 4.613254 5.367977 4.708552 2.813447 16 H 3.018312 5.222211 5.920246 5.122137 3.089182 17 H 2.806064 5.415015 5.897253 4.885706 2.716744 18 O 4.467714 4.925052 6.331072 6.331073 4.925053 19 O 5.032634 5.444620 7.092080 7.092080 5.444620 11 12 13 14 15 11 S 0.000000 12 C 1.782031 0.000000 13 H 2.434835 1.108209 0.000000 14 H 2.433920 1.108757 1.748688 0.000000 15 C 1.782031 2.674647 3.601553 3.273758 0.000000 16 H 2.433920 3.273758 4.316592 3.547439 1.108757 17 H 2.434835 3.601553 4.390507 4.316592 1.108209 18 O 1.445394 2.639356 2.773563 3.529155 2.639357 19 O 1.445997 2.650675 3.290512 2.738759 2.650675 16 17 18 19 16 H 0.000000 17 H 1.748688 0.000000 18 O 3.529156 2.773563 0.000000 19 O 2.738759 3.290512 2.490233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124463 0.6888564 0.6126272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7024956647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993299470530E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 -0.000094195 0.000005693 0.000447846 2 6 -0.000094196 -0.000006075 0.000447836 3 6 -0.000134772 0.000026508 -0.000102669 4 6 -0.000172372 -0.000010115 -0.000705496 5 6 -0.000172373 0.000010666 -0.000705485 6 6 -0.000134767 -0.000026445 -0.000102682 7 1 -0.000010865 0.000002305 -0.000009291 8 1 -0.000006994 0.000003648 -0.000101076 9 1 -0.000006994 -0.000003566 -0.000101080 10 1 -0.000010864 -0.000002299 -0.000009294 11 16 0.000325783 -0.000000024 0.000124221 12 6 -0.000095452 -0.000064892 0.000825564 13 1 -0.000015969 0.000044615 0.000098989 14 1 -0.000015883 -0.000046971 0.000109211 15 6 -0.000095461 0.000064199 0.000825611 16 1 -0.000015889 0.000046881 0.000109249 17 1 -0.000015963 -0.000044699 0.000098953 18 8 0.001535756 0.000000211 -0.000224817 19 8 -0.000768529 0.000000360 -0.001025592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535756 RMS 0.000354657 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011255901 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.63728 # 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 -0.724830 0.710636 -0.228466 2 6 0 -0.724725 -0.710555 -0.229047 3 6 0 -1.924840 -1.410433 -0.144215 4 6 0 -3.129588 -0.697836 -0.045685 5 6 0 -3.129690 0.697413 -0.045115 6 6 0 -1.925048 1.410268 -0.143063 7 1 0 -1.930930 -2.498753 -0.142751 8 1 0 -4.069639 -1.242504 0.035328 9 1 0 -4.069822 1.241877 0.036342 10 1 0 -1.931297 2.498585 -0.140709 11 16 0 1.729861 0.000065 0.151705 12 6 0 0.628338 -1.337985 -0.262116 13 1 0 0.708522 -2.190566 0.441477 14 1 0 0.851863 -1.782623 -1.253018 15 6 0 0.628141 1.338292 -0.261021 16 1 0 0.851602 1.783774 -1.251558 17 1 0 0.708199 2.190308 0.443271 18 8 0 1.967368 -0.000501 1.577489 19 8 0 2.863585 0.000516 -0.745951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 H 3.429606 2.158709 1.088337 2.165526 3.414972 8 H 3.882280 3.397251 2.158842 1.089460 2.157140 9 H 3.397251 3.882280 3.415889 2.157140 1.089460 10 H 2.158709 3.429606 3.909025 3.414972 2.165526 11 S 2.583592 2.583591 3.928602 4.913275 4.913275 12 C 2.455411 1.491825 2.556925 3.818198 4.279335 13 H 3.304587 2.166618 2.808244 4.146885 4.827947 14 H 3.122820 2.164134 3.012980 4.299578 4.843798 15 C 1.491825 2.455411 3.753244 4.279335 3.818198 16 H 2.164134 3.122821 4.374676 4.843799 4.299578 17 H 2.166618 3.304586 4.499264 4.827946 4.146885 18 O 3.318903 3.318903 4.483465 5.394435 5.394436 19 O 3.694425 3.694426 5.028109 6.074223 6.074223 6 7 8 9 10 6 C 0.000000 7 H 3.909025 0.000000 8 H 3.415889 2.486755 0.000000 9 H 2.158842 4.312684 2.484381 0.000000 10 H 1.088337 4.997338 4.312684 2.486755 0.000000 11 S 3.928602 4.442092 5.932261 5.932261 4.442092 12 C 3.753244 2.812735 4.708352 5.368191 4.613647 13 H 4.499264 2.720846 4.888211 5.897319 5.412552 14 H 4.374675 3.080499 5.115931 5.918871 5.226084 15 C 2.556925 4.613647 5.368190 4.708352 2.812735 16 H 3.012980 5.226085 5.918872 5.115931 3.080498 17 H 2.808245 5.412551 5.897318 4.888210 2.720847 18 O 4.483466 4.939354 6.353448 6.353449 4.939355 19 O 5.028108 5.440364 7.086967 7.086966 5.440364 11 12 13 14 15 11 S 0.000000 12 C 1.781847 0.000000 13 H 2.434331 1.108317 0.000000 14 H 2.433537 1.108852 1.748793 0.000000 15 C 1.781847 2.676277 3.599000 3.282410 0.000000 16 H 2.433537 3.282411 4.322293 3.566397 1.108852 17 H 2.434331 3.599000 4.380875 4.322293 1.108317 18 O 1.445430 2.639321 2.769766 3.525915 2.639321 19 O 1.446070 2.649908 3.294711 2.735640 2.649908 16 17 18 19 16 H 0.000000 17 H 1.748793 0.000000 18 O 3.525915 2.769766 0.000000 19 O 2.735639 3.294711 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136540 0.6878910 0.6116913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6471410334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995103917770E-01 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089303 0.000006112 0.000425434 2 6 -0.000089302 -0.000006473 0.000425430 3 6 -0.000123966 0.000025914 -0.000099052 4 6 -0.000154745 -0.000010026 -0.000672140 5 6 -0.000154745 0.000010552 -0.000672117 6 6 -0.000123962 -0.000025852 -0.000099063 7 1 -0.000009971 0.000002257 -0.000008946 8 1 -0.000005130 0.000003619 -0.000096156 9 1 -0.000005128 -0.000003541 -0.000096155 10 1 -0.000009971 -0.000002251 -0.000008944 11 16 0.000302414 -0.000000027 0.000118797 12 6 -0.000090103 -0.000061032 0.000791473 13 1 -0.000015323 0.000044371 0.000093908 14 1 -0.000015150 -0.000044181 0.000106351 15 6 -0.000090112 0.000060371 0.000791517 16 1 -0.000015158 0.000044088 0.000106385 17 1 -0.000015315 -0.000044448 0.000093867 18 8 0.001458573 0.000000211 -0.000232407 19 8 -0.000753604 0.000000337 -0.000968181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458573 RMS 0.000338162 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 = 0.011920888 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.88169 # 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 -0.725932 0.710563 -0.222122 2 6 0 -0.725827 -0.710487 -0.222703 3 6 0 -1.926597 -1.410333 -0.145715 4 6 0 -3.132017 -0.697850 -0.055715 5 6 0 -3.132120 0.697434 -0.055145 6 6 0 -1.926804 1.410168 -0.144562 7 1 0 -1.932641 -2.498659 -0.144363 8 1 0 -4.072632 -1.242521 0.018423 9 1 0 -4.072815 1.241907 0.019438 10 1 0 -1.933009 2.498492 -0.142321 11 16 0 1.731299 0.000065 0.152294 12 6 0 0.626857 -1.338785 -0.250247 13 1 0 0.705936 -2.185619 0.460543 14 1 0 0.849817 -1.792127 -1.237428 15 6 0 0.626660 1.339082 -0.249150 16 1 0 0.849553 1.793264 -1.235960 17 1 0 0.705615 2.185345 0.462332 18 8 0 1.983808 -0.000499 1.575536 19 8 0 2.855603 0.000520 -0.757241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820501 2.429850 1.403129 7 H 3.429475 2.158725 1.088344 2.165474 3.414926 8 H 3.882371 3.397397 2.158835 1.089459 2.157175 9 H 3.397397 3.882371 3.415831 2.157175 1.089459 10 H 2.158725 3.429475 3.908832 3.414926 2.165474 11 S 2.585145 2.585145 3.931696 4.917540 4.917540 12 C 2.455739 1.491734 2.556594 3.818085 4.279505 13 H 3.302142 2.166284 2.810489 4.148478 4.827899 14 H 3.126865 2.163854 3.007670 4.295217 4.842678 15 C 1.491734 2.455739 3.753545 4.279505 3.818085 16 H 2.163854 3.126865 4.377063 4.842678 4.295217 17 H 2.166284 3.302142 4.497461 4.827898 4.148478 18 O 3.328644 3.328644 4.499067 5.414698 5.414698 19 O 3.690244 3.690244 5.023336 6.068892 6.068892 6 7 8 9 10 6 C 0.000000 7 H 3.908832 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312657 2.484428 0.000000 10 H 1.088344 4.997152 4.312657 2.486754 0.000000 11 S 3.931696 4.444781 5.936965 5.936965 4.444782 12 C 3.753545 2.812036 4.708147 5.368390 4.614028 13 H 4.497462 2.725068 4.890769 5.897370 5.410025 14 H 4.377062 3.071815 5.109768 5.917548 5.229989 15 C 2.556594 4.614028 5.368390 4.708147 2.812036 16 H 3.007669 5.229990 5.917548 5.109768 3.071814 17 H 2.810489 5.410024 5.897369 4.890769 2.725069 18 O 4.499068 4.953527 6.375554 6.375555 4.953528 19 O 5.023336 5.435880 7.081472 7.081472 5.435880 11 12 13 14 15 11 S 0.000000 12 C 1.781671 0.000000 13 H 2.433845 1.108424 0.000000 14 H 2.433165 1.108944 1.748898 0.000000 15 C 1.781671 2.677867 3.596313 3.291042 0.000000 16 H 2.433165 3.291042 4.327847 3.585391 1.108944 17 H 2.433845 3.596312 4.370964 4.327847 1.108424 18 O 1.445468 2.639282 2.766029 3.522589 2.639282 19 O 1.446138 2.649168 3.298980 2.732644 2.649168 16 17 18 19 16 H 0.000000 17 H 1.748898 0.000000 18 O 3.522589 2.766029 0.000000 19 O 2.732643 3.298980 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148003 0.6869636 0.6107921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5939038381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996824337708E-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 -0.000084530 0.000006518 0.000403639 2 6 -0.000084531 -0.000006863 0.000403631 3 6 -0.000113676 0.000025338 -0.000095380 4 6 -0.000138154 -0.000009934 -0.000639486 5 6 -0.000138153 0.000010436 -0.000639470 6 6 -0.000113671 -0.000025278 -0.000095385 7 1 -0.000009125 0.000002211 -0.000008596 8 1 -0.000003384 0.000003591 -0.000091351 9 1 -0.000003384 -0.000003516 -0.000091353 10 1 -0.000009125 -0.000002205 -0.000008595 11 16 0.000280290 -0.000000025 0.000113401 12 6 -0.000084876 -0.000057275 0.000757665 13 1 -0.000014677 0.000044070 0.000088848 14 1 -0.000014479 -0.000041392 0.000103463 15 6 -0.000084884 0.000056640 0.000757702 16 1 -0.000014486 0.000041306 0.000103495 17 1 -0.000014670 -0.000044144 0.000088813 18 8 0.001383038 0.000000210 -0.000238792 19 8 -0.000737524 0.000000312 -0.000912250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383038 RMS 0.000322018 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 = 0.012638918 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.12610 # 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 -0.727017 0.710491 -0.215803 2 6 0 -0.726913 -0.710421 -0.216384 3 6 0 -1.928282 -1.410236 -0.147229 4 6 0 -3.134312 -0.697863 -0.065731 5 6 0 -3.134414 0.697455 -0.065161 6 6 0 -1.928490 1.410072 -0.146076 7 1 0 -1.934280 -2.498568 -0.145988 8 1 0 -4.075438 -1.242537 0.001559 9 1 0 -4.075621 1.241936 0.002575 10 1 0 -1.934648 2.498403 -0.143945 11 16 0 1.732678 0.000065 0.152882 12 6 0 0.625384 -1.339564 -0.238322 13 1 0 0.703346 -2.180532 0.479681 14 1 0 0.847808 -1.801644 -1.221665 15 6 0 0.625187 1.339851 -0.237225 16 1 0 0.847544 1.802768 -1.220190 17 1 0 0.703025 2.180242 0.481466 18 8 0 2.000183 -0.000497 1.573423 19 8 0 2.847422 0.000524 -0.768445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 H 3.429347 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397538 2.158828 1.089457 2.157208 9 H 3.397538 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429347 3.908645 3.414882 2.165423 11 S 2.586645 2.586645 3.934672 4.921634 4.921634 12 C 2.456058 1.491646 2.556268 3.817968 4.279663 13 H 3.299644 2.165957 2.812799 4.150108 4.827843 14 H 3.130920 2.163586 3.002382 4.290897 4.841601 15 C 1.491646 2.456058 3.753835 4.279663 3.817968 16 H 2.163586 3.130920 4.379480 4.841601 4.290897 17 H 2.165957 3.299643 4.495616 4.827842 4.150108 18 O 3.338331 3.338330 4.514515 5.434720 5.434720 19 O 3.685930 3.685930 5.018317 6.063224 6.063224 6 7 8 9 10 6 C 0.000000 7 H 3.908645 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996971 4.312630 2.486753 0.000000 11 S 3.934672 4.447367 5.941479 5.941479 4.447368 12 C 3.753835 2.811351 4.707938 5.368577 4.614397 13 H 4.495616 2.729410 4.893384 5.897409 5.407434 14 H 4.379480 3.063136 5.103649 5.916274 5.233922 15 C 2.556268 4.614397 5.368577 4.707938 2.811351 16 H 3.002381 5.233923 5.916274 5.103649 3.063135 17 H 2.812799 5.407434 5.897409 4.893384 2.729411 18 O 4.514515 4.967568 6.397389 6.397389 4.967569 19 O 5.018317 5.431168 7.075598 7.075598 5.431168 11 12 13 14 15 11 S 0.000000 12 C 1.781502 0.000000 13 H 2.433377 1.108527 0.000000 14 H 2.432803 1.109033 1.749001 0.000000 15 C 1.781502 2.679416 3.593488 3.299647 0.000000 16 H 2.432803 3.299647 4.333247 3.604413 1.109033 17 H 2.433377 3.593488 4.360774 4.333247 1.108527 18 O 1.445508 2.639241 2.762356 3.519178 2.639241 19 O 1.446201 2.648456 3.303314 2.729775 2.648456 16 17 18 19 16 H 0.000000 17 H 1.749001 0.000000 18 O 3.519178 2.762356 0.000000 19 O 2.729775 3.303314 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158866 0.6860739 0.6099295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5427843249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000197 0.000000 0.000373 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) = -0.998462392689E-01 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=1.28D-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 -0.000079933 0.000006996 0.000382465 2 6 -0.000079932 -0.000007322 0.000382454 3 6 -0.000103829 0.000024783 -0.000091656 4 6 -0.000122612 -0.000009771 -0.000607519 5 6 -0.000122613 0.000010250 -0.000607510 6 6 -0.000103825 -0.000024723 -0.000091675 7 1 -0.000008322 0.000002168 -0.000008241 8 1 -0.000001754 0.000003563 -0.000086662 9 1 -0.000001754 -0.000003492 -0.000086666 10 1 -0.000008322 -0.000002162 -0.000008245 11 16 0.000259327 -0.000000024 0.000108059 12 6 -0.000079764 -0.000053586 0.000724136 13 1 -0.000014032 0.000043713 0.000083816 14 1 -0.000013822 -0.000038624 0.000100546 15 6 -0.000079772 0.000052980 0.000724177 16 1 -0.000013826 0.000038541 0.000100578 17 1 -0.000014027 -0.000043784 0.000083781 18 8 0.001309145 0.000000198 -0.000244065 19 8 -0.000720333 0.000000298 -0.000857771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309145 RMS 0.000306217 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 = 0.013420562 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.37052 # 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 -0.728086 0.710422 -0.209508 2 6 0 -0.727981 -0.710357 -0.210089 3 6 0 -1.929896 -1.410142 -0.148757 4 6 0 -3.136471 -0.697876 -0.075733 5 6 0 -3.136574 0.697476 -0.075163 6 6 0 -1.930104 1.409979 -0.147604 7 1 0 -1.935848 -2.498481 -0.147625 8 1 0 -4.078057 -1.242552 -0.015263 9 1 0 -4.078240 1.241964 -0.014248 10 1 0 -1.936215 2.498316 -0.145583 11 16 0 1.733998 0.000065 0.153469 12 6 0 0.623919 -1.340322 -0.226345 13 1 0 0.700751 -2.175304 0.498885 14 1 0 0.845838 -1.811169 -1.205731 15 6 0 0.623722 1.340598 -0.225248 16 1 0 0.845572 1.812281 -1.204248 17 1 0 0.700431 2.174998 0.500665 18 8 0 2.016489 -0.000495 1.571148 19 8 0 2.839043 0.000528 -0.779561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 H 3.429224 2.158756 1.088356 2.165374 3.414840 8 H 3.882544 3.397675 2.158820 1.089455 2.157240 9 H 3.397675 3.882544 3.415719 2.157240 1.089455 10 H 2.158756 3.429224 3.908464 3.414840 2.165374 11 S 2.588091 2.588091 3.937530 4.925558 4.925558 12 C 2.456369 1.491561 2.555947 3.817847 4.279811 13 H 3.297091 2.165638 2.815176 4.151777 4.827779 14 H 3.134983 2.163331 2.997118 4.286619 4.840567 15 C 1.491561 2.456369 3.754116 4.279811 3.817847 16 H 2.163331 3.134984 4.381927 4.840568 4.286619 17 H 2.165638 3.297090 4.493728 4.827779 4.151777 18 O 3.347959 3.347959 4.529805 5.454499 5.454499 19 O 3.681483 3.681483 5.013051 6.057219 6.057219 6 7 8 9 10 6 C 0.000000 7 H 3.908464 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484515 0.000000 10 H 1.088356 4.996797 4.312605 2.486753 0.000000 11 S 3.937530 4.449849 5.945801 5.945802 4.449849 12 C 3.754116 2.810683 4.707727 5.368751 4.614754 13 H 4.493728 2.733875 4.896058 5.897438 5.404781 14 H 4.381927 3.054466 5.097577 5.915049 5.237881 15 C 2.555947 4.614754 5.368751 4.707727 2.810683 16 H 2.997118 5.237882 5.915049 5.097576 3.054465 17 H 2.815176 5.404780 5.897438 4.896058 2.733875 18 O 4.529806 4.981474 6.418949 6.418949 4.981475 19 O 5.013051 5.426230 7.069347 7.069347 5.426229 11 12 13 14 15 11 S 0.000000 12 C 1.781339 0.000000 13 H 2.432928 1.108628 0.000000 14 H 2.432452 1.109118 1.749102 0.000000 15 C 1.781339 2.680920 3.590525 3.308220 0.000000 16 H 2.432452 3.308221 4.338486 3.623450 1.109118 17 H 2.432928 3.590525 4.350302 4.338486 1.108628 18 O 1.445550 2.639198 2.758751 3.515682 2.639198 19 O 1.446261 2.647772 3.307712 2.727037 2.647772 16 17 18 19 16 H 0.000000 17 H 1.749102 0.000000 18 O 3.515682 2.758752 0.000000 19 O 2.727037 3.307712 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169147 0.6852220 0.6091034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4937813895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100001970250 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-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=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075427 0.000007359 0.000361852 2 6 -0.000075426 -0.000007666 0.000361850 3 6 -0.000094591 0.000024250 -0.000087872 4 6 -0.000107992 -0.000009704 -0.000576252 5 6 -0.000107992 0.000010158 -0.000576233 6 6 -0.000094587 -0.000024192 -0.000087882 7 1 -0.000007563 0.000002125 -0.000007889 8 1 -0.000000239 0.000003535 -0.000082093 9 1 -0.000000238 -0.000003468 -0.000082092 10 1 -0.000007562 -0.000002120 -0.000007885 11 16 0.000239588 -0.000000026 0.000102799 12 6 -0.000074788 -0.000050037 0.000690897 13 1 -0.000013392 0.000043300 0.000078822 14 1 -0.000013190 -0.000035866 0.000097599 15 6 -0.000074796 0.000049460 0.000690934 16 1 -0.000013197 0.000035781 0.000097627 17 1 -0.000013385 -0.000043365 0.000078783 18 8 0.001236866 0.000000201 -0.000248225 19 8 -0.000702090 0.000000273 -0.000804741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236866 RMS 0.000290752 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 = 0.014264061 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.61493 # 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 -0.729137 0.710355 -0.203237 2 6 0 -0.729033 -0.710295 -0.203818 3 6 0 -1.931437 -1.410051 -0.150299 4 6 0 -3.138496 -0.697888 -0.085721 5 6 0 -3.138598 0.697497 -0.085151 6 6 0 -1.931645 1.409889 -0.149146 7 1 0 -1.937343 -2.498396 -0.149275 8 1 0 -4.080492 -1.242565 -0.032047 9 1 0 -4.080674 1.241991 -0.031031 10 1 0 -1.937710 2.498233 -0.147232 11 16 0 1.735259 0.000065 0.154055 12 6 0 0.622463 -1.341056 -0.214317 13 1 0 0.698153 -2.169935 0.518148 14 1 0 0.843905 -1.820698 -1.189628 15 6 0 0.622266 1.341322 -0.213219 16 1 0 0.843638 1.821795 -1.188137 17 1 0 0.697833 2.169613 0.519924 18 8 0 2.032724 -0.000493 1.568711 19 8 0 2.830467 0.000532 -0.790588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 H 3.429104 2.158771 1.088362 2.165326 3.414800 8 H 3.882625 3.397807 2.158812 1.089454 2.157272 9 H 3.397807 3.882625 3.415665 2.157272 1.089454 10 H 2.158771 3.429104 3.908290 3.414800 2.165326 11 S 2.589482 2.589482 3.940269 4.929312 4.929312 12 C 2.456671 1.491479 2.555634 3.817723 4.279949 13 H 3.294483 2.165327 2.817621 4.153487 4.827711 14 H 3.139054 2.163088 2.991883 4.282386 4.839578 15 C 1.491479 2.456670 3.754386 4.279949 3.817723 16 H 2.163088 3.139054 4.384402 4.839578 4.282386 17 H 2.165327 3.294483 4.491799 4.827711 4.153487 18 O 3.357525 3.357525 4.544934 5.474031 5.474032 19 O 3.676902 3.676903 5.007539 6.050880 6.050879 6 7 8 9 10 6 C 0.000000 7 H 3.908290 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484556 0.000000 10 H 1.088362 4.996630 4.312580 2.486753 0.000000 11 S 3.940269 4.452227 5.949934 5.949935 4.452227 12 C 3.754386 2.810031 4.707516 5.368913 4.615097 13 H 4.491799 2.738463 4.898793 5.897459 5.402064 14 H 4.384401 3.045809 5.091553 5.913873 5.241864 15 C 2.555634 4.615097 5.368913 4.707516 2.810031 16 H 2.991883 5.241865 5.913874 5.091553 3.045808 17 H 2.817621 5.402063 5.897459 4.898793 2.738463 18 O 4.544934 4.995240 6.440231 6.440231 4.995241 19 O 5.007539 5.421064 7.062721 7.062721 5.421064 11 12 13 14 15 11 S 0.000000 12 C 1.781184 0.000000 13 H 2.432499 1.108727 0.000000 14 H 2.432113 1.109200 1.749202 0.000000 15 C 1.781184 2.682378 3.587420 3.316756 0.000000 16 H 2.432113 3.316756 4.343557 3.642494 1.109200 17 H 2.432499 3.587420 4.339548 4.343557 1.108727 18 O 1.445592 2.639154 2.755221 3.512103 2.639154 19 O 1.446316 2.647116 3.312171 2.724434 2.647116 16 17 18 19 16 H 0.000000 17 H 1.749202 0.000000 18 O 3.512103 2.755221 0.000000 19 O 2.724433 3.312171 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178860 0.6844076 0.6083136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4468953600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100149784215 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=1.42D-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 -0.000071082 0.000007780 0.000341830 2 6 -0.000071082 -0.000008073 0.000341818 3 6 -0.000085782 0.000023737 -0.000084065 4 6 -0.000094355 -0.000009572 -0.000545640 5 6 -0.000094355 0.000010005 -0.000545628 6 6 -0.000085780 -0.000023682 -0.000084075 7 1 -0.000006846 0.000002085 -0.000007530 8 1 0.000001174 0.000003510 -0.000077621 9 1 0.000001174 -0.000003446 -0.000077624 10 1 -0.000006845 -0.000002080 -0.000007532 11 16 0.000220921 -0.000000023 0.000097595 12 6 -0.000069927 -0.000046577 0.000657953 13 1 -0.000012753 0.000042828 0.000073857 14 1 -0.000012595 -0.000033126 0.000094625 15 6 -0.000069933 0.000046027 0.000657984 16 1 -0.000012599 0.000033048 0.000094651 17 1 -0.000012747 -0.000042890 0.000073823 18 8 0.001166205 0.000000195 -0.000251273 19 8 -0.000682794 0.000000253 -0.000753148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166205 RMS 0.000275611 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 = 0.015181798 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.85934 # 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 -0.730171 0.710290 -0.196988 2 6 0 -0.730066 -0.710236 -0.197569 3 6 0 -1.932906 -1.409964 -0.151853 4 6 0 -3.140386 -0.697901 -0.095695 5 6 0 -3.140489 0.697517 -0.095124 6 6 0 -1.933113 1.409803 -0.150700 7 1 0 -1.938765 -2.498315 -0.150935 8 1 0 -4.082742 -1.242578 -0.048790 9 1 0 -4.082924 1.242017 -0.047775 10 1 0 -1.939133 2.498153 -0.148891 11 16 0 1.736461 0.000064 0.154639 12 6 0 0.621016 -1.341765 -0.202240 13 1 0 0.695553 -2.164424 0.537465 14 1 0 0.842009 -1.830224 -1.173358 15 6 0 0.620818 1.342022 -0.201142 16 1 0 0.841740 1.831308 -1.171859 17 1 0 0.695235 2.164086 0.539236 18 8 0 2.048884 -0.000490 1.566112 19 8 0 2.821696 0.000536 -0.801521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402925 0.000000 5 C 2.412504 2.793278 2.429599 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402925 7 H 3.428989 2.158786 1.088368 2.165280 3.414762 8 H 3.882704 3.397934 2.158804 1.089453 2.157303 9 H 3.397934 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428989 3.908122 3.414762 2.165280 11 S 2.590817 2.590817 3.942888 4.932896 4.932896 12 C 2.456962 1.491400 2.555329 3.817599 4.280078 13 H 3.291822 2.165024 2.820136 4.155239 4.827639 14 H 3.143129 2.162859 2.986677 4.278199 4.838631 15 C 1.491400 2.456962 3.754645 4.280078 3.817599 16 H 2.162859 3.143129 4.386902 4.838631 4.278199 17 H 2.165024 3.291821 4.489828 4.827638 4.155239 18 O 3.367027 3.367027 4.559898 5.493315 5.493315 19 O 3.672188 3.672188 5.001781 6.044206 6.044206 6 7 8 9 10 6 C 0.000000 7 H 3.908122 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996468 4.312557 2.486754 0.000000 11 S 3.942889 4.454499 5.953878 5.953878 4.454499 12 C 3.754645 2.809398 4.707305 5.369064 4.615428 13 H 4.489828 2.743175 4.901591 5.897474 5.399285 14 H 4.386902 3.037169 5.085582 5.912746 5.245868 15 C 2.555329 4.615428 5.369064 4.707305 2.809398 16 H 2.986677 5.245868 5.912747 5.085582 3.037169 17 H 2.820136 5.399285 5.897473 4.901591 2.743175 18 O 4.559898 5.008865 6.461232 6.461233 5.008865 19 O 5.001781 5.415672 7.055720 7.055720 5.415672 11 12 13 14 15 11 S 0.000000 12 C 1.781036 0.000000 13 H 2.432089 1.108822 0.000000 14 H 2.431785 1.109279 1.749300 0.000000 15 C 1.781036 2.683787 3.584172 3.325248 0.000000 16 H 2.431785 3.325248 4.348452 3.661533 1.109279 17 H 2.432089 3.584172 4.328511 4.348452 1.108822 18 O 1.445636 2.639109 2.751769 3.508442 2.639109 19 O 1.446367 2.646489 3.316688 2.721967 2.646489 16 17 18 19 16 H 0.000000 17 H 1.749300 0.000000 18 O 3.508442 2.751769 0.000000 19 O 2.721967 3.316688 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188022 0.6836307 0.6075601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4021256628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100289833874 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 -0.000066869 0.000008169 0.000322342 2 6 -0.000066868 -0.000008443 0.000322334 3 6 -0.000077481 0.000023246 -0.000080219 4 6 -0.000081621 -0.000009461 -0.000515685 5 6 -0.000081622 0.000009871 -0.000515672 6 6 -0.000077478 -0.000023192 -0.000080234 7 1 -0.000006170 0.000002046 -0.000007171 8 1 0.000002482 0.000003485 -0.000073252 9 1 0.000002482 -0.000003425 -0.000073255 10 1 -0.000006170 -0.000002041 -0.000007172 11 16 0.000203358 -0.000000023 0.000092465 12 6 -0.000065192 -0.000043244 0.000625299 13 1 -0.000012118 0.000042298 0.000068934 14 1 -0.000012028 -0.000030409 0.000091621 15 6 -0.000065198 0.000042723 0.000625331 16 1 -0.000012032 0.000030331 0.000091645 17 1 -0.000012112 -0.000042356 0.000068899 18 8 0.001097132 0.000000188 -0.000253237 19 8 -0.000662498 0.000000236 -0.000702972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097132 RMS 0.000260785 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 = 0.016181597 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.10375 # 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 -0.731186 0.710227 -0.190761 2 6 0 -0.731081 -0.710178 -0.191342 3 6 0 -1.934301 -1.409880 -0.153420 4 6 0 -3.142143 -0.697913 -0.105654 5 6 0 -3.142245 0.697537 -0.105083 6 6 0 -1.934508 1.409721 -0.152267 7 1 0 -1.940115 -2.498237 -0.152605 8 1 0 -4.084808 -1.242590 -0.065496 9 1 0 -4.084991 1.242042 -0.064480 10 1 0 -1.940482 2.498076 -0.150561 11 16 0 1.737604 0.000064 0.155221 12 6 0 0.619578 -1.342450 -0.190116 13 1 0 0.692953 -2.158772 0.556828 14 1 0 0.840147 -1.839743 -1.156922 15 6 0 0.619380 1.342696 -0.189018 16 1 0 0.839877 1.840813 -1.155416 17 1 0 0.692636 2.158418 0.558595 18 8 0 2.064967 -0.000488 1.563350 19 8 0 2.812730 0.000539 -0.812361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165236 3.414725 8 H 3.882779 3.398056 2.158796 1.089451 2.157332 9 H 3.398056 3.882779 3.415563 2.157332 1.089451 10 H 2.158800 3.428878 3.907962 3.414725 2.165236 11 S 2.592095 2.592095 3.945388 4.936310 4.936310 12 C 2.457243 1.491324 2.555032 3.817473 4.280197 13 H 3.289106 2.164730 2.822721 4.157037 4.827564 14 H 3.147206 2.162643 2.981503 4.274059 4.837728 15 C 1.491324 2.457243 3.754894 4.280197 3.817473 16 H 2.162643 3.147206 4.389426 4.837728 4.274059 17 H 2.164730 3.289105 4.487817 4.827564 4.157037 18 O 3.376461 3.376461 4.574694 5.512347 5.512347 19 O 3.667340 3.667340 4.995777 6.037200 6.037200 6 7 8 9 10 6 C 0.000000 7 H 3.907962 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996313 4.312534 2.486755 0.000000 11 S 3.945388 4.456667 5.957633 5.957633 4.456667 12 C 3.754894 2.808785 4.707095 5.369204 4.615746 13 H 4.487818 2.748013 4.904455 5.897484 5.396445 14 H 4.389426 3.028552 5.079665 5.911668 5.249889 15 C 2.555032 4.615746 5.369204 4.707095 2.808785 16 H 2.981503 5.249890 5.911669 5.079664 3.028551 17 H 2.822721 5.396444 5.897483 4.904455 2.748014 18 O 4.574694 5.022343 6.481951 6.481951 5.022344 19 O 4.995777 5.410055 7.048348 7.048348 5.410055 11 12 13 14 15 11 S 0.000000 12 C 1.780894 0.000000 13 H 2.431699 1.108915 0.000000 14 H 2.431469 1.109354 1.749396 0.000000 15 C 1.780895 2.685146 3.580779 3.333691 0.000000 16 H 2.431469 3.333692 4.353165 3.680557 1.109354 17 H 2.431699 3.580779 4.317190 4.353165 1.108915 18 O 1.445681 2.639063 2.748399 3.504700 2.639064 19 O 1.446413 2.645889 3.321259 2.719641 2.645889 16 17 18 19 16 H 0.000000 17 H 1.749396 0.000000 18 O 3.504700 2.748399 0.000000 19 O 2.719641 3.321259 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196647 0.6828911 0.6068427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3594710017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100422266902 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=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062801 0.000008547 0.000303377 2 6 -0.000062799 -0.000008806 0.000303366 3 6 -0.000069653 0.000022777 -0.000076348 4 6 -0.000069776 -0.000009348 -0.000486355 5 6 -0.000069777 0.000009735 -0.000486346 6 6 -0.000069649 -0.000022725 -0.000076363 7 1 -0.000005534 0.000002008 -0.000006811 8 1 0.000003691 0.000003462 -0.000068984 9 1 0.000003691 -0.000003404 -0.000068987 10 1 -0.000005534 -0.000002004 -0.000006812 11 16 0.000186858 -0.000000022 0.000087411 12 6 -0.000060575 -0.000040035 0.000592940 13 1 -0.000011486 0.000041711 0.000064052 14 1 -0.000011488 -0.000027713 0.000088588 15 6 -0.000060580 0.000039541 0.000592969 16 1 -0.000011493 0.000027639 0.000088610 17 1 -0.000011480 -0.000041765 0.000064018 18 8 0.001029627 0.000000183 -0.000254142 19 8 -0.000641243 0.000000219 -0.000654182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029627 RMS 0.000246263 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 = 0.017276839 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.34816 # 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 -0.732181 0.710167 -0.184554 2 6 0 -0.732077 -0.710123 -0.185135 3 6 0 -1.935622 -1.409800 -0.154997 4 6 0 -3.143766 -0.697924 -0.115599 5 6 0 -3.143868 0.697556 -0.115028 6 6 0 -1.935829 1.409641 -0.153844 7 1 0 -1.941391 -2.498163 -0.154284 8 1 0 -4.086692 -1.242601 -0.082163 9 1 0 -4.086875 1.242067 -0.081147 10 1 0 -1.941758 2.498002 -0.152240 11 16 0 1.738688 0.000064 0.155801 12 6 0 0.618149 -1.343108 -0.177947 13 1 0 0.690354 -2.152978 0.576232 14 1 0 0.838321 -1.849249 -1.140324 15 6 0 0.617951 1.343344 -0.176848 16 1 0 0.838049 1.850305 -1.138810 17 1 0 0.690038 2.152607 0.577994 18 8 0 2.080970 -0.000486 1.560425 19 8 0 2.803572 0.000543 -0.823104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882850 3.398173 2.158788 1.089450 2.157361 9 H 3.398173 3.882850 3.415515 2.157361 1.089450 10 H 2.158814 3.428772 3.907808 3.414690 2.165193 11 S 2.593315 2.593315 3.947767 4.939554 4.939554 12 C 2.457513 1.491252 2.554744 3.817348 4.280308 13 H 3.286336 2.164445 2.825378 4.158881 4.827489 14 H 3.151283 2.162439 2.976364 4.269968 4.836867 15 C 1.491252 2.457513 3.755132 4.280308 3.817348 16 H 2.162439 3.151283 4.391973 4.836867 4.269968 17 H 2.164445 3.286336 4.485767 4.827489 4.158880 18 O 3.385823 3.385823 4.589319 5.531124 5.531124 19 O 3.662358 3.662358 4.989528 6.029863 6.029863 6 7 8 9 10 6 C 0.000000 7 H 3.907808 0.000000 8 H 3.415515 2.486756 0.000000 9 H 2.158788 4.312513 2.484668 0.000000 10 H 1.088378 4.996165 4.312513 2.486756 0.000000 11 S 3.947767 4.458729 5.961199 5.961199 4.458729 12 C 3.755132 2.808194 4.706889 5.369334 4.616050 13 H 4.485767 2.752978 4.907386 5.897491 5.393543 14 H 4.391972 3.019960 5.073803 5.910638 5.253927 15 C 2.554744 4.616050 5.369334 4.706889 2.808194 16 H 2.976364 5.253927 5.910638 5.073803 3.019960 17 H 2.825378 5.393543 5.897490 4.907386 2.752978 18 O 4.589319 5.035673 6.502384 6.502384 5.035673 19 O 4.989528 5.404213 7.040607 7.040607 5.404213 11 12 13 14 15 11 S 0.000000 12 C 1.780760 0.000000 13 H 2.431328 1.109004 0.000000 14 H 2.431165 1.109425 1.749489 0.000000 15 C 1.780760 2.686452 3.577239 3.342081 0.000000 16 H 2.431165 3.342081 4.357690 3.699555 1.109425 17 H 2.431328 3.577239 4.305586 4.357690 1.109004 18 O 1.445727 2.639019 2.745118 3.500879 2.639019 19 O 1.446455 2.645317 3.325881 2.717457 2.645317 16 17 18 19 16 H 0.000000 17 H 1.749489 0.000000 18 O 3.500879 2.745118 0.000000 19 O 2.717457 3.325881 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204749 0.6821887 0.6061614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3189305220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100547225659 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 -0.000058885 0.000008938 0.000284909 2 6 -0.000058885 -0.000009180 0.000284898 3 6 -0.000062268 0.000022331 -0.000072453 4 6 -0.000058799 -0.000009215 -0.000457630 5 6 -0.000058800 0.000009580 -0.000457623 6 6 -0.000062265 -0.000022281 -0.000072472 7 1 -0.000004938 0.000001973 -0.000006451 8 1 0.000004804 0.000003439 -0.000064813 9 1 0.000004804 -0.000003385 -0.000064817 10 1 -0.000004938 -0.000001968 -0.000006453 11 16 0.000171389 -0.000000021 0.000082431 12 6 -0.000056073 -0.000036947 0.000560872 13 1 -0.000010859 0.000041064 0.000059213 14 1 -0.000010976 -0.000025045 0.000085527 15 6 -0.000056078 0.000036480 0.000560900 16 1 -0.000010979 0.000024973 0.000085547 17 1 -0.000010853 -0.000041114 0.000059179 18 8 0.000963662 0.000000175 -0.000254017 19 8 -0.000619062 0.000000203 -0.000606745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963662 RMS 0.000232034 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 = 0.018488865 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.59257 # 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 -0.733158 0.710109 -0.178367 2 6 0 -0.733053 -0.710071 -0.178948 3 6 0 -1.936868 -1.409723 -0.156584 4 6 0 -3.145255 -0.697935 -0.125529 5 6 0 -3.145357 0.697575 -0.124958 6 6 0 -1.937076 1.409566 -0.155431 7 1 0 -1.942593 -2.498091 -0.155971 8 1 0 -4.088394 -1.242611 -0.098793 9 1 0 -4.088577 1.242090 -0.097777 10 1 0 -1.942961 2.497932 -0.153928 11 16 0 1.739713 0.000064 0.156378 12 6 0 0.616730 -1.343739 -0.165736 13 1 0 0.687758 -2.147042 0.595671 14 1 0 0.836528 -1.858738 -1.123566 15 6 0 0.616532 1.343965 -0.164636 16 1 0 0.836254 1.859780 -1.122044 17 1 0 0.687442 2.146655 0.597428 18 8 0 2.096890 -0.000483 1.557337 19 8 0 2.794223 0.000547 -0.833749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 H 3.428671 2.158827 1.088383 2.165152 3.414658 8 H 3.882919 3.398284 2.158779 1.089449 2.157388 9 H 3.398284 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428671 3.907661 3.414658 2.165152 11 S 2.594476 2.594476 3.950025 4.942629 4.942629 12 C 2.457773 1.491182 2.554467 3.817225 4.280412 13 H 3.283512 2.164169 2.828107 4.160772 4.827414 14 H 3.155358 2.162249 2.971261 4.265927 4.836048 15 C 1.491182 2.457773 3.755358 4.280412 3.817225 16 H 2.162250 3.155358 4.394539 4.836048 4.265927 17 H 2.164169 3.283512 4.483678 4.827414 4.160772 18 O 3.395111 3.395111 4.603769 5.549644 5.549645 19 O 3.657242 3.657242 4.983035 6.022196 6.022196 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484701 0.000000 10 H 1.088383 4.996024 4.312492 2.486757 0.000000 11 S 3.950025 4.460686 5.964577 5.964577 4.460686 12 C 3.755358 2.807625 4.706686 5.369454 4.616340 13 H 4.483678 2.758069 4.910387 5.897496 5.390582 14 H 4.394539 3.011399 5.068000 5.909656 5.257977 15 C 2.554467 4.616340 5.369454 4.706686 2.807625 16 H 2.971261 5.257978 5.909656 5.068000 3.011399 17 H 2.828107 5.390581 5.897496 4.910387 2.758070 18 O 4.603769 5.048851 6.522529 6.522529 5.048851 19 O 4.983035 5.398148 7.032497 7.032497 5.398148 11 12 13 14 15 11 S 0.000000 12 C 1.780633 0.000000 13 H 2.430978 1.109091 0.000000 14 H 2.430873 1.109493 1.749579 0.000000 15 C 1.780633 2.687704 3.573551 3.350410 0.000000 16 H 2.430873 3.350410 4.362020 3.718517 1.109493 17 H 2.430978 3.573551 4.293698 4.362020 1.109091 18 O 1.445773 2.638975 2.741928 3.496979 2.638975 19 O 1.446493 2.644772 3.330552 2.715419 2.644772 16 17 18 19 16 H 0.000000 17 H 1.749579 0.000000 18 O 3.496979 2.741928 0.000000 19 O 2.715419 3.330552 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212342 0.6815235 0.6055160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2805035407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100664846992 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 -0.000055091 0.000009261 0.000266914 2 6 -0.000055089 -0.000009488 0.000266905 3 6 -0.000055395 0.000021909 -0.000068542 4 6 -0.000048625 -0.000009135 -0.000429498 5 6 -0.000048627 0.000009479 -0.000429486 6 6 -0.000055391 -0.000021861 -0.000068556 7 1 -0.000004382 0.000001939 -0.000006092 8 1 0.000005824 0.000003417 -0.000060735 9 1 0.000005825 -0.000003366 -0.000060737 10 1 -0.000004382 -0.000001934 -0.000006092 11 16 0.000156922 -0.000000021 0.000077537 12 6 -0.000051695 -0.000034006 0.000529090 13 1 -0.000010236 0.000040358 0.000054422 14 1 -0.000010487 -0.000022403 0.000082433 15 6 -0.000051700 0.000033565 0.000529115 16 1 -0.000010491 0.000022334 0.000082451 17 1 -0.000010229 -0.000040404 0.000054388 18 8 0.000899214 0.000000174 -0.000252850 19 8 -0.000595965 0.000000183 -0.000560667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899214 RMS 0.000218088 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 = 0.019816728 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.83699 # 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 -0.734114 0.710054 -0.172199 2 6 0 -0.734010 -0.710020 -0.172780 3 6 0 -1.938041 -1.409651 -0.158181 4 6 0 -3.146611 -0.697945 -0.135445 5 6 0 -3.146713 0.697593 -0.134874 6 6 0 -1.938248 1.409495 -0.157028 7 1 0 -1.943722 -2.498024 -0.157666 8 1 0 -4.089915 -1.242620 -0.115387 9 1 0 -4.090098 1.242113 -0.114371 10 1 0 -1.944089 2.497866 -0.155623 11 16 0 1.740679 0.000064 0.156953 12 6 0 0.615321 -1.344341 -0.153483 13 1 0 0.685165 -2.140965 0.615137 14 1 0 0.834767 -1.868202 -1.106650 15 6 0 0.615123 1.344557 -0.152383 16 1 0 0.834492 1.869230 -1.105121 17 1 0 0.684851 2.140562 0.616889 18 8 0 2.112723 -0.000481 1.554086 19 8 0 2.784683 0.000550 -0.844294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 H 3.428574 2.158839 1.088388 2.165114 3.414627 8 H 3.882984 3.398390 2.158771 1.089448 2.157414 9 H 3.398390 3.882984 3.415424 2.157414 1.089448 10 H 2.158839 3.428574 3.907522 3.414627 2.165114 11 S 2.595579 2.595578 3.952162 4.945534 4.945534 12 C 2.458020 1.491116 2.554201 3.817103 4.280507 13 H 3.280635 2.163903 2.830910 4.162714 4.827342 14 H 3.159429 2.162073 2.966197 4.261937 4.835271 15 C 1.491116 2.458020 3.755574 4.280507 3.817103 16 H 2.162073 3.159429 4.397123 4.835271 4.261937 17 H 2.163903 3.280635 4.481551 4.827341 4.162714 18 O 3.404321 3.404321 4.618041 5.567905 5.567905 19 O 3.651992 3.651992 4.976298 6.014201 6.014201 6 7 8 9 10 6 C 0.000000 7 H 3.907522 0.000000 8 H 3.415424 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995890 4.312473 2.486759 0.000000 11 S 3.952162 4.462537 5.967768 5.967768 4.462537 12 C 3.755574 2.807080 4.706489 5.369566 4.616615 13 H 4.481551 2.763289 4.913459 5.897503 5.387560 14 H 4.397123 3.002873 5.062257 5.908720 5.262038 15 C 2.554201 4.616615 5.369566 4.706489 2.807080 16 H 2.966197 5.262039 5.908720 5.062257 3.002873 17 H 2.830910 5.387560 5.897503 4.913459 2.763289 18 O 4.618042 5.061874 6.542383 6.542383 5.061874 19 O 4.976298 5.391859 7.024022 7.024022 5.391859 11 12 13 14 15 11 S 0.000000 12 C 1.780513 0.000000 13 H 2.430648 1.109174 0.000000 14 H 2.430594 1.109556 1.749666 0.000000 15 C 1.780513 2.688898 3.569714 3.358674 0.000000 16 H 2.430594 3.358674 4.366149 3.737433 1.109556 17 H 2.430647 3.569714 4.281528 4.366149 1.109174 18 O 1.445821 2.638933 2.738836 3.493004 2.638933 19 O 1.446527 2.644256 3.335267 2.713529 2.644255 16 17 18 19 16 H 0.000000 17 H 1.749666 0.000000 18 O 3.493004 2.738836 0.000000 19 O 2.713529 3.335267 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219440 0.6808953 0.6049065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441881286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100775261942 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=1.30D-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 -0.000051445 0.000009583 0.000249374 2 6 -0.000051443 -0.000009796 0.000249359 3 6 -0.000048957 0.000021505 -0.000064612 4 6 -0.000039264 -0.000009041 -0.000401915 5 6 -0.000039265 0.000009363 -0.000401913 6 6 -0.000048954 -0.000021459 -0.000064636 7 1 -0.000003862 0.000001906 -0.000005731 8 1 0.000006756 0.000003396 -0.000056744 9 1 0.000006756 -0.000003349 -0.000056750 10 1 -0.000003862 -0.000001902 -0.000005737 11 16 0.000143417 -0.000000018 0.000072717 12 6 -0.000047429 -0.000031200 0.000497589 13 1 -0.000009616 0.000039593 0.000049677 14 1 -0.000010024 -0.000019792 0.000079309 15 6 -0.000047434 0.000030786 0.000497615 16 1 -0.000010025 0.000019728 0.000079326 17 1 -0.000009611 -0.000039636 0.000049647 18 8 0.000836249 0.000000160 -0.000250683 19 8 -0.000571987 0.000000172 -0.000515893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836249 RMS 0.000204411 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 = 0.021291062 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.08140 # 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 -0.735050 0.710001 -0.166049 2 6 0 -0.734946 -0.709973 -0.166630 3 6 0 -1.939138 -1.409582 -0.159785 4 6 0 -3.147833 -0.697955 -0.145346 5 6 0 -3.147936 0.697611 -0.144775 6 6 0 -1.939345 1.409427 -0.158633 7 1 0 -1.944777 -2.497959 -0.159367 8 1 0 -4.091256 -1.242628 -0.131945 9 1 0 -4.091438 1.242134 -0.130929 10 1 0 -1.945144 2.497803 -0.157325 11 16 0 1.741586 0.000064 0.157525 12 6 0 0.613922 -1.344914 -0.141192 13 1 0 0.682579 -2.134748 0.634625 14 1 0 0.833038 -1.877638 -1.089580 15 6 0 0.613724 1.345120 -0.140091 16 1 0 0.832762 1.878652 -1.088043 17 1 0 0.682264 2.134328 0.636372 18 8 0 2.128468 -0.000478 1.550671 19 8 0 2.774956 0.000554 -0.854736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 H 3.428483 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157439 9 H 3.398491 3.883045 3.415381 2.157439 1.089447 10 H 2.158851 3.428483 3.907390 3.414597 2.165077 11 S 2.596621 2.596621 3.954177 4.948271 4.948271 12 C 2.458255 1.491054 2.553946 3.816985 4.280595 13 H 3.277705 2.163647 2.833787 4.164707 4.827273 14 H 3.163493 2.161910 2.961175 4.258001 4.834534 15 C 1.491054 2.458255 3.755778 4.280595 3.816985 16 H 2.161910 3.163493 4.399724 4.834535 4.258001 17 H 2.163647 3.277704 4.479387 4.827273 4.164707 18 O 3.413451 3.413451 4.632133 5.585903 5.585903 19 O 3.646607 3.646608 4.969317 6.005879 6.005879 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995763 4.312455 2.486761 0.000000 11 S 3.954177 4.464281 5.970772 5.970772 4.464281 12 C 3.755778 2.806560 4.706298 5.369668 4.616877 13 H 4.479388 2.768635 4.916604 5.897512 5.384481 14 H 4.399724 2.994386 5.056577 5.907831 5.266107 15 C 2.553946 4.616877 5.369668 4.706298 2.806560 16 H 2.961174 5.266108 5.907831 5.056577 2.994386 17 H 2.833787 5.384481 5.897511 4.916604 2.768636 18 O 4.632133 5.074739 6.561944 6.561944 5.074739 19 O 4.969317 5.385348 7.015182 7.015182 5.385348 11 12 13 14 15 11 S 0.000000 12 C 1.780400 0.000000 13 H 2.430337 1.109253 0.000000 14 H 2.430328 1.109616 1.749750 0.000000 15 C 1.780400 2.690034 3.565726 3.366868 0.000000 16 H 2.430328 3.366868 4.370071 3.756291 1.109616 17 H 2.430337 3.565726 4.269076 4.370071 1.109253 18 O 1.445868 2.638894 2.735845 3.488954 2.638894 19 O 1.446557 2.643766 3.340023 2.711789 2.643766 16 17 18 19 16 H 0.000000 17 H 1.749750 0.000000 18 O 3.488954 2.735845 0.000000 19 O 2.711789 3.340023 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226055 0.6803040 0.6043327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099830790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100878595567 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=1.31D-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 -0.000047953 0.000009908 0.000232245 2 6 -0.000047949 -0.000010103 0.000232242 3 6 -0.000042942 0.000021127 -0.000060678 4 6 -0.000030690 -0.000008937 -0.000374890 5 6 -0.000030691 0.000009239 -0.000374867 6 6 -0.000042937 -0.000021084 -0.000060684 7 1 -0.000003379 0.000001877 -0.000005379 8 1 0.000007602 0.000003375 -0.000052843 9 1 0.000007603 -0.000003331 -0.000052840 10 1 -0.000003379 -0.000001873 -0.000005373 11 16 0.000130861 -0.000000020 0.000067976 12 6 -0.000043273 -0.000028527 0.000466365 13 1 -0.000009006 0.000038770 0.000044987 14 1 -0.000009579 -0.000017221 0.000076158 15 6 -0.000043278 0.000028139 0.000466385 16 1 -0.000009584 0.000017151 0.000076169 17 1 -0.000008998 -0.000038805 0.000044950 18 8 0.000774732 0.000000167 -0.000247529 19 8 -0.000547162 0.000000148 -0.000472396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774732 RMS 0.000190993 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 = 0.022938763 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.32581 # 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 -0.735966 0.709951 -0.159916 2 6 0 -0.735861 -0.709928 -0.160496 3 6 0 -1.940159 -1.409517 -0.161398 4 6 0 -3.148923 -0.697964 -0.155233 5 6 0 -3.149026 0.697628 -0.154661 6 6 0 -1.940367 1.409363 -0.160245 7 1 0 -1.945757 -2.497899 -0.161075 8 1 0 -4.092416 -1.242636 -0.148470 9 1 0 -4.092599 1.242155 -0.147453 10 1 0 -1.946125 2.497744 -0.159031 11 16 0 1.742434 0.000063 0.158095 12 6 0 0.612533 -1.345457 -0.128864 13 1 0 0.679998 -2.128390 0.654128 14 1 0 0.831340 -1.887041 -1.072358 15 6 0 0.612335 1.345652 -0.127763 16 1 0 0.831063 1.888040 -1.070813 17 1 0 0.679686 2.127954 0.655869 18 8 0 2.144122 -0.000475 1.547094 19 8 0 2.765041 0.000557 -0.865074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 H 3.428396 2.158862 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158862 3.428396 3.907266 3.414570 2.165042 11 S 2.597602 2.597602 3.956069 4.950838 4.950838 12 C 2.458478 1.490995 2.553703 3.816870 4.280676 13 H 3.274722 2.163401 2.836739 4.166752 4.827209 14 H 3.167549 2.161760 2.956195 4.254118 4.833839 15 C 1.490995 2.458478 3.755971 4.280676 3.816870 16 H 2.161760 3.167549 4.402339 4.833839 4.254118 17 H 2.163401 3.274722 4.477188 4.827209 4.166752 18 O 3.422498 3.422498 4.646041 5.603636 5.603636 19 O 3.641090 3.641090 4.962094 5.997231 5.997231 6 7 8 9 10 6 C 0.000000 7 H 3.907266 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484790 0.000000 10 H 1.088397 4.995643 4.312437 2.486763 0.000000 11 S 3.956069 4.465920 5.973589 5.973589 4.465920 12 C 3.755971 2.806067 4.706114 5.369763 4.617124 13 H 4.477188 2.774110 4.919824 5.897524 5.381344 14 H 4.402339 2.985943 5.050961 5.906987 5.270182 15 C 2.553703 4.617124 5.369763 4.706114 2.806067 16 H 2.956195 5.270181 5.906987 5.050961 2.985943 17 H 2.836739 5.381344 5.897524 4.919824 2.774110 18 O 4.646041 5.087443 6.581209 6.581209 5.087443 19 O 4.962094 5.378617 7.005981 7.005981 5.378617 11 12 13 14 15 11 S 0.000000 12 C 1.780294 0.000000 13 H 2.430048 1.109329 0.000000 14 H 2.430076 1.109671 1.749830 0.000000 15 C 1.780294 2.691109 3.561587 3.374986 0.000000 16 H 2.430076 3.374985 4.373780 3.775081 1.109671 17 H 2.430048 3.561587 4.256344 4.373780 1.109329 18 O 1.445916 2.638858 2.732959 3.484832 2.638858 19 O 1.446582 2.643303 3.344816 2.710201 2.643303 16 17 18 19 16 H 0.000000 17 H 1.749830 0.000000 18 O 3.484832 2.732959 0.000000 19 O 2.710201 3.344816 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232200 0.6797496 0.6037946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778881882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100974966753 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044564 0.000010149 0.000215535 2 6 -0.000044563 -0.000010335 0.000215515 3 6 -0.000037435 0.000020773 -0.000056729 4 6 -0.000022830 -0.000008904 -0.000348345 5 6 -0.000022830 0.000009186 -0.000348355 6 6 -0.000037434 -0.000020733 -0.000056750 7 1 -0.000002932 0.000001848 -0.000005015 8 1 0.000008367 0.000003358 -0.000049012 9 1 0.000008365 -0.000003315 -0.000049022 10 1 -0.000002932 -0.000001844 -0.000005024 11 16 0.000119179 -0.000000014 0.000063350 12 6 -0.000039228 -0.000026009 0.000435402 13 1 -0.000008398 0.000037884 0.000040338 14 1 -0.000009157 -0.000014673 0.000072972 15 6 -0.000039231 0.000025644 0.000435424 16 1 -0.000009157 0.000014621 0.000072984 17 1 -0.000008394 -0.000037921 0.000040315 18 8 0.000714632 0.000000146 -0.000243398 19 8 -0.000521457 0.000000139 -0.000430186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714632 RMS 0.000177821 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 = 0.024790639 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.57022 # 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 -0.736860 0.709904 -0.153797 2 6 0 -0.736756 -0.709886 -0.154378 3 6 0 -1.941105 -1.409456 -0.163016 4 6 0 -3.149881 -0.697973 -0.165105 5 6 0 -3.149983 0.697645 -0.164534 6 6 0 -1.941312 1.409303 -0.161864 7 1 0 -1.946664 -2.497842 -0.162787 8 1 0 -4.093398 -1.242642 -0.164960 9 1 0 -4.093581 1.242174 -0.163944 10 1 0 -1.947031 2.497688 -0.160744 11 16 0 1.743223 0.000063 0.158661 12 6 0 0.611155 -1.345969 -0.116501 13 1 0 0.677427 -2.121893 0.673639 14 1 0 0.829672 -1.896404 -1.054987 15 6 0 0.610957 1.346153 -0.115400 16 1 0 0.829393 1.897389 -1.053435 17 1 0 0.677115 2.121441 0.675376 18 8 0 2.159681 -0.000473 1.543353 19 8 0 2.754941 0.000561 -0.875307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 H 3.428315 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428315 3.907149 3.414545 2.165009 11 S 2.598522 2.598522 3.957840 4.953236 4.953236 12 C 2.458689 1.490939 2.553474 3.816760 4.280751 13 H 3.271687 2.163166 2.839766 4.168852 4.827152 14 H 3.171594 2.161624 2.951260 4.250290 4.833183 15 C 1.490939 2.458689 3.756151 4.280751 3.816760 16 H 2.161624 3.171594 4.404967 4.833183 4.250291 17 H 2.163166 3.271687 4.474953 4.827152 4.168852 18 O 3.431458 3.431458 4.659762 5.621102 5.621102 19 O 3.635439 3.635439 4.954629 5.988260 5.988260 6 7 8 9 10 6 C 0.000000 7 H 3.907149 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484816 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 S 3.957840 4.467452 5.976219 5.976219 4.467452 12 C 3.756151 2.805600 4.705938 5.369849 4.617355 13 H 4.474953 2.779712 4.923119 5.897543 5.378151 14 H 4.404966 2.977548 5.045411 5.906188 5.274258 15 C 2.553474 4.617355 5.369849 4.705938 2.805600 16 H 2.951260 5.274259 5.906188 5.045411 2.977547 17 H 2.839766 5.378150 5.897543 4.923119 2.779712 18 O 4.659762 5.099984 6.600176 6.600176 5.099984 19 O 4.954629 5.371665 6.996420 6.996420 5.371665 11 12 13 14 15 11 S 0.000000 12 C 1.780195 0.000000 13 H 2.429778 1.109402 0.000000 14 H 2.429837 1.109723 1.749906 0.000000 15 C 1.780195 2.692122 3.557295 3.383023 0.000000 16 H 2.429837 3.383023 4.377272 3.793794 1.109723 17 H 2.429778 3.557295 4.243334 4.377272 1.109402 18 O 1.445963 2.638827 2.730184 3.480640 2.638827 19 O 1.446604 2.642867 3.349643 2.708767 2.642867 16 17 18 19 16 H 0.000000 17 H 1.749907 0.000000 18 O 3.480640 2.730184 0.000000 19 O 2.708767 3.349643 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237886 0.6792319 0.6032921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478998335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101064487946 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041338 0.000010407 0.000199172 2 6 -0.000041335 -0.000010572 0.000199192 3 6 -0.000032325 0.000020441 -0.000052789 4 6 -0.000015720 -0.000008850 -0.000322319 5 6 -0.000015720 0.000009111 -0.000322293 6 6 -0.000032319 -0.000020402 -0.000052799 7 1 -0.000002519 0.000001822 -0.000004671 8 1 0.000009050 0.000003338 -0.000045273 9 1 0.000009052 -0.000003301 -0.000045267 10 1 -0.000002519 -0.000001819 -0.000004662 11 16 0.000108427 -0.000000022 0.000058822 12 6 -0.000035272 -0.000023620 0.000404696 13 1 -0.000007801 0.000036945 0.000035757 14 1 -0.000008753 -0.000012181 0.000069757 15 6 -0.000035278 0.000023286 0.000404718 16 1 -0.000008757 0.000012112 0.000069766 17 1 -0.000007794 -0.000036972 0.000035716 18 8 0.000655892 0.000000153 -0.000238368 19 8 -0.000494971 0.000000123 -0.000389155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655892 RMS 0.000164885 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 = 0.026900472 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.81463 # 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 -0.737733 0.709860 -0.147694 2 6 0 -0.737628 -0.709847 -0.148275 3 6 0 -1.941975 -1.409399 -0.164641 4 6 0 -3.150706 -0.697981 -0.174963 5 6 0 -3.150808 0.697660 -0.174392 6 6 0 -1.942182 1.409247 -0.163488 7 1 0 -1.947495 -2.497789 -0.164504 8 1 0 -4.094201 -1.242647 -0.181418 9 1 0 -4.094384 1.242193 -0.180401 10 1 0 -1.947863 2.497636 -0.162460 11 16 0 1.743954 0.000063 0.159223 12 6 0 0.609789 -1.346449 -0.104106 13 1 0 0.674865 -2.115258 0.693153 14 1 0 0.828033 -1.905724 -1.037471 15 6 0 0.609591 1.346623 -0.103004 16 1 0 0.827753 1.906694 -1.035912 17 1 0 0.674555 2.114789 0.694883 18 8 0 2.175144 -0.000470 1.539449 19 8 0 2.744657 0.000564 -0.885432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907040 3.414521 2.164979 11 S 2.599380 2.599380 3.959488 4.955465 4.955465 12 C 2.458886 1.490887 2.553258 3.816654 4.280819 13 H 3.268600 2.162942 2.842869 4.171006 4.827103 14 H 3.175627 2.161501 2.946373 4.246519 4.832566 15 C 1.490887 2.458886 3.756320 4.280819 3.816654 16 H 2.161501 3.175627 4.407604 4.832566 4.246519 17 H 2.162942 3.268600 4.472685 4.827103 4.171006 18 O 3.440330 3.440330 4.673293 5.638298 5.638298 19 O 3.629655 3.629655 4.946924 5.978966 5.978966 6 7 8 9 10 6 C 0.000000 7 H 3.907040 0.000000 8 H 3.415267 2.486768 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486768 0.000000 11 S 3.959488 4.468877 5.978664 5.978664 4.468877 12 C 3.756320 2.805162 4.705770 5.369928 4.617572 13 H 4.472685 2.785441 4.926492 5.897569 5.374901 14 H 4.407604 2.969204 5.039929 5.905433 5.278335 15 C 2.553258 4.617572 5.369928 4.705770 2.805162 16 H 2.946373 5.278335 5.905433 5.039930 2.969204 17 H 2.842869 5.374902 5.897569 4.926492 2.785441 18 O 4.673293 5.112359 6.618843 6.618843 5.112358 19 O 4.946924 5.364494 6.986501 6.986501 5.364494 11 12 13 14 15 11 S 0.000000 12 C 1.780103 0.000000 13 H 2.429529 1.109470 0.000000 14 H 2.429612 1.109770 1.749979 0.000000 15 C 1.780103 2.693072 3.552850 3.390974 0.000000 16 H 2.429612 3.390974 4.380540 3.812418 1.109770 17 H 2.429529 3.552850 4.230047 4.380540 1.109470 18 O 1.446011 2.638800 2.727523 3.476380 2.638800 19 O 1.446621 2.642456 3.354500 2.707489 2.642456 16 17 18 19 16 H 0.000000 17 H 1.749979 0.000000 18 O 3.476380 2.727523 0.000000 19 O 2.707489 3.354500 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243125 0.6787508 0.6028252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200179354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101147265060 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000038250 0.000010637 0.000183199 2 6 -0.000038251 -0.000010796 0.000183179 3 6 -0.000027621 0.000020131 -0.000048855 4 6 -0.000009322 -0.000008799 -0.000296712 5 6 -0.000009324 0.000009041 -0.000296724 6 6 -0.000027621 -0.000020096 -0.000048870 7 1 -0.000002140 0.000001797 -0.000004306 8 1 0.000009657 0.000003323 -0.000041589 9 1 0.000009656 -0.000003287 -0.000041598 10 1 -0.000002140 -0.000001793 -0.000004314 11 16 0.000098568 -0.000000007 0.000054339 12 6 -0.000031437 -0.000021396 0.000374245 13 1 -0.000007203 0.000035940 0.000031211 14 1 -0.000008370 -0.000009705 0.000066505 15 6 -0.000031438 0.000021082 0.000374262 16 1 -0.000008370 0.000009658 0.000066511 17 1 -0.000007198 -0.000035968 0.000031190 18 8 0.000598492 0.000000132 -0.000232370 19 8 -0.000467688 0.000000106 -0.000349301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598492 RMS 0.000152174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029315217 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.05905 # 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 -0.738584 0.709818 -0.141603 2 6 0 -0.738479 -0.709811 -0.142184 3 6 0 -1.942769 -1.409346 -0.166270 4 6 0 -3.151398 -0.697988 -0.184806 5 6 0 -3.151501 0.697675 -0.184236 6 6 0 -1.942976 1.409195 -0.165117 7 1 0 -1.948253 -2.497739 -0.166223 8 1 0 -4.094827 -1.242652 -0.197844 9 1 0 -4.095009 1.242211 -0.196828 10 1 0 -1.948620 2.497588 -0.164180 11 16 0 1.744625 0.000063 0.159783 12 6 0 0.608433 -1.346896 -0.091681 13 1 0 0.672316 -2.108486 0.712662 14 1 0 0.826422 -1.914994 -1.019814 15 6 0 0.608235 1.347060 -0.090579 16 1 0 0.826140 1.915950 -1.018247 17 1 0 0.672005 2.108001 0.714387 18 8 0 2.190507 -0.000467 1.535382 19 8 0 2.734191 0.000567 -0.895447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437524 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 S 2.600176 2.600176 3.961012 4.957526 4.957526 12 C 2.459069 1.490839 2.553056 3.816554 4.280881 13 H 3.265463 2.162729 2.846047 4.173217 4.827063 14 H 3.179644 2.161392 2.941536 4.242805 4.831987 15 C 1.490839 2.459069 3.756477 4.280881 3.816554 16 H 2.161392 3.179644 4.410250 4.831987 4.242805 17 H 2.162729 3.265463 4.470383 4.827063 4.173217 18 O 3.449110 3.449110 4.686632 5.655222 5.655222 19 O 3.623739 3.623739 4.938978 5.969351 5.969351 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995328 4.312392 2.486770 0.000000 11 S 3.961012 4.470195 5.980923 5.980923 4.470195 12 C 3.756477 2.804753 4.705613 5.370000 4.617773 13 H 4.470384 2.791296 4.929943 5.897604 5.371599 14 H 4.410250 2.960917 5.034517 5.904721 5.282409 15 C 2.553056 4.617773 5.370000 4.705613 2.804753 16 H 2.941536 5.282409 5.904721 5.034517 2.960917 17 H 2.846047 5.371598 5.897604 4.929943 2.791297 18 O 4.686633 5.124564 6.637207 6.637207 5.124565 19 O 4.938978 5.357106 6.976226 6.976226 5.357106 11 12 13 14 15 11 S 0.000000 12 C 1.780018 0.000000 13 H 2.429301 1.109535 0.000000 14 H 2.429401 1.109813 1.750046 0.000000 15 C 1.780018 2.693956 3.548253 3.398835 0.000000 16 H 2.429401 3.398835 4.383582 3.830944 1.109813 17 H 2.429301 3.548253 4.216487 4.383581 1.109535 18 O 1.446058 2.638780 2.724980 3.472055 2.638780 19 O 1.446634 2.642072 3.359383 2.706368 2.642072 16 17 18 19 16 H 0.000000 17 H 1.750046 0.000000 18 O 3.472055 2.724980 0.000000 19 O 2.706368 3.359383 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247926 0.6783063 0.6023937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942405994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000121 0.000000 0.000429 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) = -0.101223397240 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035338 0.000010911 0.000167513 2 6 -0.000035337 -0.000011050 0.000167516 3 6 -0.000023269 0.000019844 -0.000044919 4 6 -0.000003647 -0.000008698 -0.000271576 5 6 -0.000003649 0.000008920 -0.000271546 6 6 -0.000023264 -0.000019810 -0.000044933 7 1 -0.000001796 0.000001774 -0.000003959 8 1 0.000010187 0.000003306 -0.000037990 9 1 0.000010189 -0.000003274 -0.000037986 10 1 -0.000001795 -0.000001771 -0.000003953 11 16 0.000089546 -0.000000024 0.000049930 12 6 -0.000027684 -0.000019304 0.000344025 13 1 -0.000006616 0.000034880 0.000026735 14 1 -0.000008001 -0.000007291 0.000063220 15 6 -0.000027687 0.000019021 0.000344040 16 1 -0.000008004 0.000007229 0.000063226 17 1 -0.000006610 -0.000034901 0.000026699 18 8 0.000542385 0.000000142 -0.000225452 19 8 -0.000439610 0.000000097 -0.000310591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542385 RMS 0.000139674 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 = 0.032111788 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.30346 # 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 -0.739413 0.709780 -0.135525 2 6 0 -0.739309 -0.709778 -0.136106 3 6 0 -1.943486 -1.409297 -0.167903 4 6 0 -3.151959 -0.697994 -0.194636 5 6 0 -3.152061 0.697690 -0.194065 6 6 0 -1.943693 1.409148 -0.166750 7 1 0 -1.948935 -2.497694 -0.167946 8 1 0 -4.095274 -1.242655 -0.214241 9 1 0 -4.095457 1.242228 -0.213224 10 1 0 -1.949303 2.497543 -0.165901 11 16 0 1.745238 0.000063 0.160338 12 6 0 0.607089 -1.347309 -0.079228 13 1 0 0.669779 -2.101578 0.732162 14 1 0 0.824838 -1.924210 -1.002018 15 6 0 0.606891 1.347463 -0.078125 16 1 0 0.824554 1.925150 -1.000444 17 1 0 0.669470 2.101077 0.733880 18 8 0 2.205768 -0.000464 1.531152 19 8 0 2.723545 0.000571 -0.905352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402524 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415204 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 S 2.600909 2.600909 3.962414 4.959418 4.959418 12 C 2.459239 1.490795 2.552869 3.816461 4.280937 13 H 3.262275 2.162527 2.849302 4.175486 4.827034 14 H 3.183645 2.161297 2.936750 4.239149 4.831446 15 C 1.490795 2.459239 3.756622 4.280937 3.816461 16 H 2.161297 3.183645 4.412903 4.831446 4.239149 17 H 2.162528 3.262275 4.468051 4.827035 4.175486 18 O 3.457795 3.457795 4.699777 5.671872 5.671871 19 O 3.617691 3.617691 4.930794 5.959417 5.959417 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415204 2.486772 0.000000 9 H 2.158729 4.312380 2.484883 0.000000 10 H 1.088411 4.995237 4.312380 2.486772 0.000000 11 S 3.962414 4.471407 5.982997 5.982996 4.471407 12 C 3.756622 2.804375 4.705465 5.370065 4.617959 13 H 4.468050 2.797278 4.933473 5.897649 5.368242 14 H 4.412903 2.952690 5.029176 5.904052 5.286478 15 C 2.552869 4.617959 5.370065 4.705465 2.804375 16 H 2.936750 5.286478 5.904051 5.029176 2.952690 17 H 2.849302 5.368243 5.897650 4.933473 2.797278 18 O 4.699777 5.136599 6.655266 6.655266 5.136598 19 O 4.930794 5.349501 6.965597 6.965597 5.349501 11 12 13 14 15 11 S 0.000000 12 C 1.779940 0.000000 13 H 2.429093 1.109596 0.000000 14 H 2.429205 1.109852 1.750109 0.000000 15 C 1.779940 2.694773 3.543502 3.406600 0.000000 16 H 2.429205 3.406600 4.386390 3.849361 1.109852 17 H 2.429093 3.543502 4.202656 4.386391 1.109596 18 O 1.446104 2.638766 2.722559 3.467668 2.638766 19 O 1.446644 2.641713 3.364288 2.705405 2.641713 16 17 18 19 16 H 0.000000 17 H 1.750109 0.000000 18 O 3.467668 2.722559 0.000000 19 O 2.705405 3.364288 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252300 0.6778983 0.6019976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705650221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101292976728 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032553 0.000011139 0.000152158 2 6 -0.000032551 -0.000011271 0.000152144 3 6 -0.000019334 0.000019580 -0.000041007 4 6 0.000001363 -0.000008627 -0.000246803 5 6 0.000001362 0.000008828 -0.000246818 6 6 -0.000019334 -0.000019550 -0.000041019 7 1 -0.000001482 0.000001754 -0.000003598 8 1 0.000010648 0.000003292 -0.000034434 9 1 0.000010647 -0.000003262 -0.000034443 10 1 -0.000001483 -0.000001751 -0.000003606 11 16 0.000081399 -0.000000002 0.000045658 12 6 -0.000024029 -0.000017373 0.000314022 13 1 -0.000006032 0.000033759 0.000022299 14 1 -0.000007651 -0.000004899 0.000059899 15 6 -0.000024030 0.000017109 0.000314035 16 1 -0.000007650 0.000004858 0.000059904 17 1 -0.000006028 -0.000033779 0.000022279 18 8 0.000487503 0.000000116 -0.000217693 19 8 -0.000410764 0.000000078 -0.000272976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487503 RMS 0.000127380 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 = 0.035395543 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.54787 # 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 -0.740220 0.709745 -0.129458 2 6 0 -0.740115 -0.709747 -0.130039 3 6 0 -1.944126 -1.409252 -0.169538 4 6 0 -3.152388 -0.698000 -0.204451 5 6 0 -3.152490 0.697703 -0.203881 6 6 0 -1.944334 1.409104 -0.168385 7 1 0 -1.949543 -2.497652 -0.169668 8 1 0 -4.095545 -1.242658 -0.230608 9 1 0 -4.095728 1.242244 -0.229591 10 1 0 -1.949911 2.497503 -0.167625 11 16 0 1.745793 0.000063 0.160889 12 6 0 0.605757 -1.347689 -0.066749 13 1 0 0.667257 -2.094537 0.751643 14 1 0 0.823280 -1.933367 -0.984089 15 6 0 0.605559 1.347832 -0.065646 16 1 0 0.822995 1.934293 -0.982506 17 1 0 0.666949 2.094020 0.753357 18 8 0 2.220924 -0.000461 1.526759 19 8 0 2.712720 0.000574 -0.915143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 S 2.601578 2.601578 3.963692 4.961142 4.961142 12 C 2.459394 1.490754 2.552697 3.816374 4.280988 13 H 3.259038 2.162338 2.852633 4.177813 4.827018 14 H 3.187627 2.161215 2.932017 4.235551 4.830942 15 C 1.490754 2.459394 3.756754 4.280988 3.816374 16 H 2.161215 3.187627 4.415560 4.830942 4.235551 17 H 2.162338 3.259038 4.465687 4.827018 4.177813 18 O 3.466384 3.466384 4.712723 5.688245 5.688245 19 O 3.611512 3.611512 4.922373 5.949166 5.949166 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 S 3.963692 4.472511 5.984885 5.984885 4.472511 12 C 3.756754 2.804027 4.705329 5.370124 4.618129 13 H 4.465687 2.803384 4.937084 5.897708 5.364835 14 H 4.415560 2.944528 5.023908 5.903423 5.290539 15 C 2.552697 4.618129 5.370124 4.705329 2.804027 16 H 2.932017 5.290539 5.903423 5.023908 2.944528 17 H 2.852633 5.364835 5.897707 4.937084 2.803384 18 O 4.712723 5.148458 6.673018 6.673018 5.148459 19 O 4.922373 5.341682 6.954616 6.954616 5.341681 11 12 13 14 15 11 S 0.000000 12 C 1.779869 0.000000 13 H 2.428905 1.109653 0.000000 14 H 2.429024 1.109887 1.750167 0.000000 15 C 1.779869 2.695521 3.538598 3.414265 0.000000 16 H 2.429024 3.414265 4.388964 3.867660 1.109887 17 H 2.428905 3.538598 4.188557 4.388963 1.109653 18 O 1.446150 2.638760 2.720265 3.463220 2.638760 19 O 1.446649 2.641378 3.369211 2.704601 2.641378 16 17 18 19 16 H 0.000000 17 H 1.750167 0.000000 18 O 3.463220 2.720265 0.000000 19 O 2.704601 3.369211 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256256 0.6775268 0.6016368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489933017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101356088776 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-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 -0.000029907 0.000011358 0.000137060 2 6 -0.000029905 -0.000011473 0.000137050 3 6 -0.000015788 0.000019338 -0.000037092 4 6 0.000005714 -0.000008554 -0.000222442 5 6 0.000005712 0.000008738 -0.000222418 6 6 -0.000015784 -0.000019310 -0.000037109 7 1 -0.000001203 0.000001734 -0.000003258 8 1 0.000011035 0.000003277 -0.000030952 9 1 0.000011037 -0.000003251 -0.000030950 10 1 -0.000001201 -0.000001732 -0.000003254 11 16 0.000073988 -0.000000021 0.000041470 12 6 -0.000020469 -0.000015595 0.000284217 13 1 -0.000005460 0.000032580 0.000017933 14 1 -0.000007310 -0.000002571 0.000056542 15 6 -0.000020472 0.000015363 0.000284231 16 1 -0.000007313 0.000002515 0.000056544 17 1 -0.000005454 -0.000032594 0.000017899 18 8 0.000433851 0.000000127 -0.000208958 19 8 -0.000381069 0.000000071 -0.000236515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433851 RMS 0.000115276 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 = 0.039287213 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.79229 # 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 -0.741004 0.709712 -0.123400 2 6 0 -0.740900 -0.709720 -0.123981 3 6 0 -1.944690 -1.409211 -0.171176 4 6 0 -3.152684 -0.698004 -0.214253 5 6 0 -3.152787 0.697716 -0.213682 6 6 0 -1.944897 1.409064 -0.170023 7 1 0 -1.950077 -2.497614 -0.171394 8 1 0 -4.095639 -1.242660 -0.246947 9 1 0 -4.095822 1.242259 -0.245930 10 1 0 -1.950444 2.497466 -0.169350 11 16 0 1.746288 0.000062 0.161437 12 6 0 0.604437 -1.348034 -0.054246 13 1 0 0.664752 -2.087364 0.771103 14 1 0 0.821747 -1.942460 -0.966029 15 6 0 0.604238 1.348167 -0.053143 16 1 0 0.821461 1.943370 -0.964440 17 1 0 0.664445 2.086830 0.772810 18 8 0 2.235973 -0.000458 1.522205 19 8 0 2.701718 0.000577 -0.924820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402469 7 H 3.427988 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427988 3.906682 3.414445 2.164878 11 S 2.602184 2.602184 3.964846 4.962698 4.962698 12 C 2.459535 1.490717 2.552540 3.816294 4.281033 13 H 3.255752 2.162160 2.856041 4.180199 4.827015 14 H 3.191588 2.161147 2.927340 4.232014 4.830474 15 C 1.490717 2.459535 3.756874 4.281033 3.816294 16 H 2.161147 3.191588 4.418219 4.830474 4.232014 17 H 2.162160 3.255752 4.463295 4.827015 4.180199 18 O 3.474874 3.474874 4.725470 5.704339 5.704339 19 O 3.605202 3.605202 4.913714 5.938598 5.938598 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 S 3.964846 4.473508 5.986589 5.986589 4.473508 12 C 3.756874 2.803711 4.705204 5.370176 4.618283 13 H 4.463294 2.809614 4.940776 5.897779 5.361377 14 H 4.418220 2.936434 5.018714 5.902835 5.294590 15 C 2.552540 4.618283 5.370176 4.705204 2.803711 16 H 2.927340 5.294590 5.902835 5.018714 2.936435 17 H 2.856040 5.361378 5.897780 4.940776 2.809614 18 O 4.725469 5.160142 6.690461 6.690461 5.160142 19 O 4.913714 5.333648 6.943285 6.943285 5.333648 11 12 13 14 15 11 S 0.000000 12 C 1.779805 0.000000 13 H 2.428737 1.109706 0.000000 14 H 2.428857 1.109917 1.750221 0.000000 15 C 1.779805 2.696201 3.533541 3.421826 0.000000 16 H 2.428857 3.421826 4.391297 3.885831 1.109917 17 H 2.428737 3.533541 4.174195 4.391297 1.109706 18 O 1.446195 2.638762 2.718100 3.458715 2.638762 19 O 1.446651 2.641068 3.374149 2.703957 2.641068 16 17 18 19 16 H 0.000000 17 H 1.750221 0.000000 18 O 3.458715 2.718100 0.000000 19 O 2.703957 3.374149 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259802 0.6771915 0.6013113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295224739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101412811411 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 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 -0.000027396 0.000011565 0.000122201 2 6 -0.000027395 -0.000011670 0.000122192 3 6 -0.000012617 0.000019121 -0.000033192 4 6 0.000009419 -0.000008491 -0.000198392 5 6 0.000009418 0.000008654 -0.000198405 6 6 -0.000012616 -0.000019096 -0.000033207 7 1 -0.000000953 0.000001717 -0.000002901 8 1 0.000011355 0.000003266 -0.000027513 9 1 0.000011354 -0.000003242 -0.000027520 10 1 -0.000000954 -0.000001715 -0.000002907 11 16 0.000067347 -0.000000001 0.000037351 12 6 -0.000017003 -0.000013980 0.000254604 13 1 -0.000004892 0.000031341 0.000013607 14 1 -0.000006987 -0.000000271 0.000053148 15 6 -0.000017005 0.000013767 0.000254615 16 1 -0.000006985 0.000000234 0.000053148 17 1 -0.000004888 -0.000031354 0.000013589 18 8 0.000381372 0.000000099 -0.000199304 19 8 -0.000350575 0.000000055 -0.000201112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381372 RMS 0.000103360 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 = 0.043999694 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.03670 # 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 -0.741766 0.709683 -0.117352 2 6 0 -0.741662 -0.709696 -0.117932 3 6 0 -1.945177 -1.409174 -0.172814 4 6 0 -3.152850 -0.698008 -0.224041 5 6 0 -3.152952 0.697728 -0.223470 6 6 0 -1.945384 1.409029 -0.171661 7 1 0 -1.950535 -2.497580 -0.173117 8 1 0 -4.095557 -1.242661 -0.263258 9 1 0 -4.095739 1.242273 -0.262242 10 1 0 -1.950902 2.497434 -0.171074 11 16 0 1.746725 0.000062 0.161980 12 6 0 0.603129 -1.348343 -0.041722 13 1 0 0.662265 -2.080061 0.790533 14 1 0 0.820239 -1.951484 -0.947844 15 6 0 0.602930 1.348466 -0.040618 16 1 0 0.819952 1.952380 -0.946246 17 1 0 0.661958 2.079511 0.792235 18 8 0 2.250912 -0.000455 1.517488 19 8 0 2.690541 0.000580 -0.934380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 S 2.602725 2.602725 3.965876 4.964086 4.964086 12 C 2.459662 1.490685 2.552400 3.816222 4.281073 13 H 3.252419 2.161994 2.859524 4.182646 4.827027 14 H 3.195526 2.161093 2.922720 4.228537 4.830040 15 C 1.490685 2.459662 3.756981 4.281073 3.816222 16 H 2.161093 3.195526 4.420880 4.830040 4.228537 17 H 2.161994 3.252419 4.460874 4.827027 4.182646 18 O 3.483263 3.483263 4.738013 5.720152 5.720152 19 O 3.598763 3.598763 4.904821 5.927716 5.927716 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995014 4.312348 2.486778 0.000000 11 S 3.965876 4.474398 5.988108 5.988109 4.474398 12 C 3.756981 2.803428 4.705092 5.370222 4.618420 13 H 4.460874 2.815966 4.944550 5.897867 5.357871 14 H 4.420880 2.928414 5.013595 5.902285 5.298628 15 C 2.552400 4.618420 5.370222 4.705092 2.803428 16 H 2.922720 5.298628 5.902286 5.013595 2.928413 17 H 2.859524 5.357871 5.897867 4.944550 2.815966 18 O 4.738013 5.171647 6.707592 6.707592 5.171647 19 O 4.904821 5.325402 6.931607 6.931606 5.325402 11 12 13 14 15 11 S 0.000000 12 C 1.779749 0.000000 13 H 2.428589 1.109755 0.000000 14 H 2.428707 1.109942 1.750269 0.000000 15 C 1.779749 2.696809 3.528332 3.429278 0.000000 16 H 2.428707 3.429278 4.393386 3.903864 1.109942 17 H 2.428589 3.528332 4.159572 4.393386 1.109755 18 O 1.446239 2.638774 2.716068 3.454157 2.638774 19 O 1.446649 2.640781 3.379097 2.703473 2.640781 16 17 18 19 16 H 0.000000 17 H 1.750269 0.000000 18 O 3.454157 2.716068 0.000000 19 O 2.703473 3.379097 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262947 0.6768926 0.6010211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121520246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000096 0.000000 0.000441 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) = -0.101463215393 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.000025018 0.000011760 0.000107570 2 6 -0.000025028 -0.000011852 0.000107563 3 6 -0.000009818 0.000018920 -0.000029308 4 6 0.000012495 -0.000008412 -0.000174691 5 6 0.000012484 0.000008563 -0.000174676 6 6 -0.000009814 -0.000018906 -0.000029325 7 1 -0.000000736 0.000001703 -0.000002562 8 1 0.000011605 0.000003253 -0.000024135 9 1 0.000011611 -0.000003235 -0.000024120 10 1 -0.000000733 -0.000001698 -0.000002563 11 16 0.000061458 -0.000000015 0.000033270 12 6 -0.000013626 -0.000012517 0.000225155 13 1 -0.000004338 0.000030042 0.000009350 14 1 -0.000006670 0.000001965 0.000049716 15 6 -0.000013625 0.000012338 0.000225166 16 1 -0.000006672 -0.000002016 0.000049714 17 1 -0.000004332 -0.000030052 0.000009319 18 8 0.000330034 0.000000112 -0.000188696 19 8 -0.000319276 0.000000046 -0.000166747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330034 RMS 0.000091627 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 = 0.049824777 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.28111 # 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 -0.742505 0.709657 -0.111310 2 6 0 -0.742401 -0.709675 -0.111891 3 6 0 -1.945586 -1.409142 -0.174453 4 6 0 -3.152884 -0.698011 -0.233815 5 6 0 -3.152986 0.697739 -0.233244 6 6 0 -1.945793 1.408998 -0.173299 7 1 0 -1.950918 -2.497549 -0.174841 8 1 0 -4.095298 -1.242660 -0.279545 9 1 0 -4.095481 1.242286 -0.278528 10 1 0 -1.951286 2.497405 -0.172797 11 16 0 1.747103 0.000062 0.162519 12 6 0 0.601833 -1.348617 -0.029179 13 1 0 0.659797 -2.072630 0.809928 14 1 0 0.818754 -1.960435 -0.929535 15 6 0 0.601635 1.348729 -0.028075 16 1 0 0.818466 1.961315 -0.927931 17 1 0 0.659492 2.072064 0.811623 18 8 0 2.265738 -0.000452 1.512611 19 8 0 2.679190 0.000583 -0.943823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 S 2.603202 2.603202 3.966782 4.965306 4.965306 12 C 2.459773 1.490656 2.552276 3.816158 4.281108 13 H 3.249038 2.161841 2.863083 4.185154 4.827056 14 H 3.199440 2.161053 2.918159 4.225121 4.829641 15 C 1.490656 2.459773 3.757075 4.281108 3.816158 16 H 2.161053 3.199440 4.423539 4.829641 4.225121 17 H 2.161841 3.249039 4.458427 4.827056 4.185154 18 O 3.491547 3.491547 4.750352 5.735683 5.735682 19 O 3.592195 3.592195 4.895693 5.916522 5.916522 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 S 3.966782 4.475180 5.989444 5.989444 4.475180 12 C 3.757075 2.803177 4.704992 5.370262 4.618542 13 H 4.458427 2.822439 4.948407 5.897972 5.354317 14 H 4.423539 2.920469 5.008552 5.901775 5.302651 15 C 2.552276 4.618542 5.370262 4.704992 2.803177 16 H 2.918159 5.302651 5.901774 5.008552 2.920469 17 H 2.863083 5.354318 5.897972 4.948407 2.822439 18 O 4.750352 5.182970 6.724410 6.724410 5.182970 19 O 4.895693 5.316945 6.919582 6.919582 5.316945 11 12 13 14 15 11 S 0.000000 12 C 1.779699 0.000000 13 H 2.428462 1.109799 0.000000 14 H 2.428572 1.109963 1.750311 0.000000 15 C 1.779699 2.697347 3.522972 3.436617 0.000000 16 H 2.428572 3.436617 4.395230 3.921751 1.109963 17 H 2.428462 3.522972 4.144694 4.395230 1.109799 18 O 1.446282 2.638796 2.714172 3.449547 2.638796 19 O 1.446644 2.640517 3.384052 2.703150 2.640517 16 17 18 19 16 H 0.000000 17 H 1.750311 0.000000 18 O 3.449547 2.714172 0.000000 19 O 2.703150 3.384052 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265696 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968804220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101507364089 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.000022780 0.000011930 0.000093144 2 6 -0.000022777 -0.000012013 0.000093126 3 6 -0.000007397 0.000018751 -0.000025443 4 6 0.000014946 -0.000008361 -0.000151250 5 6 0.000014946 0.000008485 -0.000151255 6 6 -0.000007397 -0.000018730 -0.000025467 7 1 -0.000000544 0.000001688 -0.000002223 8 1 0.000011796 0.000003245 -0.000020777 9 1 0.000011794 -0.000003226 -0.000020785 10 1 -0.000000546 -0.000001686 -0.000002226 11 16 0.000056301 0.000000003 0.000029268 12 6 -0.000010334 -0.000011234 0.000195854 13 1 -0.000003789 0.000028687 0.000005134 14 1 -0.000006365 0.000004173 0.000046243 15 6 -0.000010334 0.000011071 0.000195862 16 1 -0.000006363 -0.000004203 0.000046240 17 1 -0.000003786 -0.000028693 0.000005118 18 8 0.000279785 0.000000083 -0.000177162 19 8 -0.000287157 0.000000029 -0.000133400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287157 RMS 0.000080082 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 = 0.057234088 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 = 0.24442 NET REACTION COORDINATE UP TO THIS POINT = 20.52553 # 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 -0.743222 0.709634 -0.105275 2 6 0 -0.743117 -0.709657 -0.105855 3 6 0 -1.945918 -1.409114 -0.176090 4 6 0 -3.152786 -0.698013 -0.243576 5 6 0 -3.152889 0.697749 -0.243005 6 6 0 -1.946126 1.408971 -0.174937 7 1 0 -1.951227 -2.497523 -0.176562 8 1 0 -4.094864 -1.242660 -0.295806 9 1 0 -4.095047 1.242299 -0.294790 10 1 0 -1.951594 2.497380 -0.174519 11 16 0 1.747423 0.000062 0.163053 12 6 0 0.600550 -1.348855 -0.016619 13 1 0 0.657351 -2.065073 0.829282 14 1 0 0.817292 -1.969308 -0.911111 15 6 0 0.600352 1.348956 -0.015515 16 1 0 0.817002 1.970173 -0.909498 17 1 0 0.657047 2.064491 0.830972 18 8 0 2.280450 -0.000449 1.507572 19 8 0 2.667668 0.000586 -0.953147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 S 2.603614 2.603614 3.967564 4.966357 4.966357 12 C 2.459870 1.490631 2.552169 3.816103 4.281138 13 H 3.245613 2.161700 2.866717 4.187723 4.827102 14 H 3.203327 2.161026 2.913658 4.221767 4.829274 15 C 1.490631 2.459870 3.757157 4.281138 3.816103 16 H 2.161026 3.203327 4.426195 4.829275 4.221767 17 H 2.161700 3.245612 4.455954 4.827102 4.187723 18 O 3.499726 3.499726 4.762483 5.750928 5.750928 19 O 3.585500 3.585500 4.886333 5.905017 5.905017 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994904 4.312332 2.486782 0.000000 11 S 3.967564 4.475855 5.990595 5.990595 4.475855 12 C 3.757157 2.802960 4.704906 5.370297 4.618646 13 H 4.455955 2.829030 4.952347 5.898096 5.350719 14 H 4.426195 2.912605 5.003588 5.901300 5.306656 15 C 2.552169 4.618646 5.370297 4.704906 2.802960 16 H 2.913658 5.306656 5.901300 5.003588 2.912605 17 H 2.866717 5.350718 5.898095 4.952347 2.829031 18 O 4.762483 5.194109 6.740911 6.740912 5.194110 19 O 4.886333 5.308279 6.907214 6.907214 5.308279 11 12 13 14 15 11 S 0.000000 12 C 1.779656 0.000000 13 H 2.428354 1.109840 0.000000 14 H 2.428454 1.109980 1.750348 0.000000 15 C 1.779656 2.697811 3.517461 3.443840 0.000000 16 H 2.428454 3.443840 4.396824 3.939482 1.109980 17 H 2.428354 3.517460 4.129564 4.396824 1.109840 18 O 1.446323 2.638829 2.712416 3.444889 2.638829 19 O 1.446635 2.640275 3.389008 2.702988 2.640275 16 17 18 19 16 H 0.000000 17 H 1.750348 0.000000 18 O 3.444889 2.712416 0.000000 19 O 2.702988 3.389008 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837046624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.101545313350 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 -0.000020656 0.000012072 0.000078866 2 6 -0.000020655 -0.000012135 0.000078862 3 6 -0.000005361 0.000018600 -0.000021609 4 6 0.000016804 -0.000008321 -0.000128087 5 6 0.000016802 0.000008429 -0.000128072 6 6 -0.000005355 -0.000018585 -0.000021612 7 1 -0.000000386 0.000001676 -0.000001886 8 1 0.000011916 0.000003235 -0.000017476 9 1 0.000011918 -0.000003219 -0.000017473 10 1 -0.000000384 -0.000001675 -0.000001887 11 16 0.000051902 -0.000000018 0.000025381 12 6 -0.000007113 -0.000010098 0.000166686 13 1 -0.000003253 0.000027276 0.000000986 14 1 -0.000006069 0.000006313 0.000042729 15 6 -0.000007117 0.000009961 0.000166696 16 1 -0.000006069 -0.000006358 0.000042724 17 1 -0.000003247 -0.000027276 0.000000955 18 8 0.000230551 0.000000094 -0.000164775 19 8 -0.000254230 0.000000028 -0.000101009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254230 RMS 0.000068745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066993129 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 = 0.24442 NET REACTION COORDINATE UP TO THIS POINT = 20.76995 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 -0.697499 0.733069 -0.667544 2 6 0 -0.697291 -0.732396 -0.667952 3 6 0 -1.845988 -1.414357 -0.078261 4 6 0 -2.895419 -0.725600 0.426691 5 6 0 -2.895580 0.724767 0.427304 6 6 0 -1.846383 1.414208 -0.077213 7 1 0 -1.827937 -2.504235 -0.079275 8 1 0 -3.762852 -1.232125 0.848764 9 1 0 -3.762993 1.230734 0.850088 10 1 0 -1.828690 2.504094 -0.077455 11 16 0 1.775113 -0.000053 0.359460 12 6 0 0.429869 -1.420949 -1.024428 13 1 0 0.544846 -2.474946 -0.799315 14 1 0 1.142503 -1.088257 -1.773584 15 6 0 0.429180 1.422329 -1.023606 16 1 0 1.142293 1.089668 -1.772324 17 1 0 0.543688 2.476319 -0.798400 18 8 0 1.376418 -0.000858 1.724279 19 8 0 3.084098 0.000081 -0.201475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465465 0.000000 3 C 2.505538 1.460244 0.000000 4 C 2.855857 2.455617 1.353022 0.000000 5 C 2.455671 2.855763 2.435794 1.450368 0.000000 6 C 1.460266 2.505453 2.828565 2.435811 1.353026 7 H 3.479092 2.182731 1.090027 2.135195 3.438450 8 H 3.944308 3.456562 2.137043 1.089565 2.181563 9 H 3.456607 3.944218 3.396064 2.181558 1.089566 10 H 2.182734 3.479025 3.918490 3.438459 2.135191 11 S 2.775971 2.775731 3.912062 4.727029 4.727085 12 C 2.457258 1.368090 2.464711 3.694157 4.215475 13 H 3.442695 2.143978 2.713089 4.049534 4.855851 14 H 2.815343 2.175753 3.451309 4.612759 4.943387 15 C 1.367942 2.457288 3.757240 4.215438 3.694016 16 H 2.175440 2.814894 4.250861 4.943075 4.612585 17 H 2.143966 3.442804 4.622393 4.855986 4.049549 18 O 3.249708 3.249336 3.953610 4.523006 4.523123 19 O 3.880073 3.879823 5.130454 6.056057 6.056160 6 7 8 9 10 6 C 0.000000 7 H 3.918486 0.000000 8 H 3.396081 2.494677 0.000000 9 H 2.137041 4.307917 2.462859 0.000000 10 H 1.090030 5.008329 4.307923 2.494657 0.000000 11 S 3.912295 4.409692 5.694425 5.694398 4.410107 12 C 3.757213 2.676660 4.596021 5.303331 4.626425 13 H 4.622221 2.479801 4.776717 5.916931 5.562877 14 H 4.251287 3.701241 5.564163 6.027044 4.960829 15 C 2.464531 4.626471 5.303303 4.595841 2.676452 16 H 3.451220 4.960325 6.026714 5.564062 3.701341 17 H 2.713049 5.563062 5.917094 4.776662 2.479660 18 O 3.954015 4.448325 5.356738 5.356732 4.449016 19 O 5.130774 5.514945 7.035770 7.035833 5.515519 11 12 13 14 15 11 S 0.000000 12 C 2.396617 0.000000 13 H 2.996901 1.083885 0.000000 14 H 2.476744 1.086170 1.797026 0.000000 15 C 2.397410 2.843278 3.905437 2.715573 0.000000 16 H 2.476380 2.714792 3.743016 2.177926 1.086174 17 H 2.998243 3.905476 4.951266 3.743763 1.083847 18 O 1.421862 3.235430 3.630586 3.670450 3.236293 19 O 1.424110 3.121139 3.595966 2.725032 3.122063 16 17 18 19 16 H 0.000000 17 H 1.797125 0.000000 18 O 3.670190 3.632321 0.000000 19 O 2.724954 3.597465 2.573850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9896287 0.6993690 0.6533422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4248999161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= 0.014257 0.000016 -0.026980 Rot= 0.999997 0.000024 -0.002403 0.000000 Ang= 0.28 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) = 0.376890068640E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.58D-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=8.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.85D-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 -0.000241515 0.000076873 -0.000096598 2 6 -0.000112264 -0.000120377 -0.000163443 3 6 0.000024641 -0.000126496 0.000073114 4 6 -0.000057510 0.000037718 0.000103729 5 6 -0.000045867 -0.000030919 0.000111545 6 6 -0.000008498 0.000129920 0.000064910 7 1 -0.000011753 -0.000009119 0.000029161 8 1 0.000001955 0.000010519 0.000017976 9 1 -0.000001633 -0.000010451 0.000009467 10 1 -0.000011056 0.000008678 0.000034524 11 16 0.003908496 -0.000001106 0.004214281 12 6 -0.001517405 -0.001589243 -0.002326206 13 1 -0.000266615 -0.000145979 -0.000383213 14 1 -0.000091794 -0.000080752 0.000251488 15 6 -0.001406235 0.001580541 -0.002382730 16 1 -0.000082390 0.000120445 0.000228613 17 1 -0.000258782 0.000148549 -0.000370226 18 8 -0.000254510 -0.000000626 0.000987193 19 8 0.000432736 0.000001826 -0.000403585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214281 RMS 0.000987999 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 = 0.000004540 at pt 18 Maximum DWI gradient std dev = 0.067547350 at pt 16 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.24436 # 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 -0.696183 0.735200 -0.669052 2 6 0 -0.695932 -0.734543 -0.669521 3 6 0 -1.846958 -1.414878 -0.077237 4 6 0 -2.895226 -0.726372 0.427103 5 6 0 -2.895418 0.725543 0.427702 6 6 0 -1.847396 1.414743 -0.076196 7 1 0 -1.828713 -2.504849 -0.077732 8 1 0 -3.763014 -1.231774 0.849827 9 1 0 -3.763299 1.230365 0.850927 10 1 0 -1.829470 2.504720 -0.075852 11 16 0 1.783615 -0.000041 0.368694 12 6 0 0.418287 -1.429395 -1.037404 13 1 0 0.528137 -2.485934 -0.822653 14 1 0 1.147936 -1.087422 -1.765056 15 6 0 0.417730 1.430692 -1.036584 16 1 0 1.147669 1.089355 -1.764202 17 1 0 0.527192 2.487138 -0.821229 18 8 0 1.375420 -0.000855 1.728728 19 8 0 3.086134 0.000092 -0.203199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469743 0.000000 3 C 2.509455 1.462367 0.000000 4 C 2.858941 2.457549 1.351764 0.000000 5 C 2.457559 2.858931 2.436315 1.451915 0.000000 6 C 1.462378 2.509449 2.829621 2.436315 1.351762 7 H 3.482844 2.183436 1.090124 2.134313 3.439296 8 H 3.947332 3.458706 2.136409 1.089579 2.182201 9 H 3.458717 3.947324 3.395756 2.182200 1.089579 10 H 2.183444 3.482840 3.919637 3.439296 2.134311 11 S 2.786915 2.786671 3.921948 4.735243 4.735325 12 C 2.462356 1.363686 2.460379 3.690311 4.215558 13 H 3.449385 2.142234 2.709960 4.046896 4.857747 14 H 2.814952 2.173608 3.453311 4.613359 4.944062 15 C 1.363668 2.462360 3.761173 4.215564 3.690301 16 H 2.173607 2.814923 4.252626 4.944056 4.613389 17 H 2.142217 3.449388 4.627725 4.857770 4.046889 18 O 3.253101 3.252751 3.955337 4.523165 4.523316 19 O 3.881150 3.880872 5.133556 6.058193 6.058323 6 7 8 9 10 6 C 0.000000 7 H 3.919637 0.000000 8 H 3.395757 2.494515 0.000000 9 H 2.136407 4.307767 2.462139 0.000000 10 H 1.090124 5.009570 4.307767 2.494513 0.000000 11 S 3.922216 4.418402 5.702083 5.702166 4.418804 12 C 3.761165 2.669565 4.591729 5.303374 4.631873 13 H 4.627703 2.471843 4.773268 5.918460 5.569798 14 H 4.252658 3.703593 5.565598 6.027913 4.962041 15 C 2.460365 4.631888 5.303385 4.591713 2.669542 16 H 3.453354 4.961989 6.027901 5.565644 3.703666 17 H 2.709940 5.569831 5.918497 4.773248 2.471791 18 O 3.955782 4.449691 5.356411 5.356572 4.450363 19 O 5.133915 5.517806 7.038266 7.038429 5.518382 11 12 13 14 15 11 S 0.000000 12 C 2.425754 0.000000 13 H 3.029059 1.083725 0.000000 14 H 2.477776 1.085731 1.796694 0.000000 15 C 2.426405 2.860086 3.924017 2.721171 0.000000 16 H 2.477994 2.721090 3.748736 2.176777 1.085702 17 H 3.029946 3.924006 4.973073 3.748815 1.083716 18 O 1.419970 3.257040 3.661017 3.665911 3.257829 19 O 1.422539 3.139544 3.620413 2.716375 3.140307 16 17 18 19 16 H 0.000000 17 H 1.796660 0.000000 18 O 3.666195 3.662223 0.000000 19 O 2.716776 3.621539 2.580481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9742463 0.6973487 0.6518565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1173051365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000256 0.000004 -0.000260 Rot= 1.000000 -0.000002 -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) = 0.318147350890E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=9.83D-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=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.15D-08 Max=6.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059586 0.000359520 -0.000332447 2 6 0.000054372 -0.000359042 -0.000334454 3 6 -0.000140486 -0.000160190 0.000197522 4 6 -0.000025422 -0.000083769 0.000161645 5 6 -0.000027745 0.000083920 0.000156513 6 6 -0.000139667 0.000159891 0.000197492 7 1 -0.000020693 -0.000013894 0.000036339 8 1 -0.000002459 0.000010734 0.000024543 9 1 -0.000003012 -0.000010694 0.000023464 10 1 -0.000020739 0.000013817 0.000035948 11 16 0.006248955 0.000004861 0.006823338 12 6 -0.002757307 -0.002295258 -0.003680142 13 1 -0.000409536 -0.000216380 -0.000588172 14 1 -0.000013809 -0.000085868 0.000248687 15 6 -0.002757043 0.002289811 -0.003663254 16 1 -0.000010011 0.000082241 0.000244242 17 1 -0.000408171 0.000218737 -0.000585620 18 8 -0.000341253 -0.000000075 0.001646865 19 8 0.000714441 0.000001637 -0.000612510 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823338 RMS 0.001589332 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 = 0.000003111 at pt 14 Maximum DWI gradient std dev = 0.030250448 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.48869 # 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 -0.695203 0.737020 -0.670536 2 6 0 -0.694958 -0.736364 -0.671015 3 6 0 -1.847877 -1.415325 -0.076344 4 6 0 -2.895129 -0.726999 0.427631 5 6 0 -2.895326 0.726171 0.428215 6 6 0 -1.848312 1.415189 -0.075304 7 1 0 -1.829508 -2.505374 -0.076257 8 1 0 -3.763155 -1.231458 0.851001 9 1 0 -3.763456 1.230051 0.852063 10 1 0 -1.830265 2.505243 -0.074388 11 16 0 1.792195 -0.000035 0.378102 12 6 0 0.407114 -1.437335 -1.050625 13 1 0 0.510665 -2.496600 -0.847212 14 1 0 1.151999 -1.087769 -1.758361 15 6 0 0.406577 1.438620 -1.049766 16 1 0 1.151729 1.089677 -1.757509 17 1 0 0.509756 2.497797 -0.845733 18 8 0 1.374568 -0.000856 1.733405 19 8 0 3.088159 0.000095 -0.204844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473384 0.000000 3 C 2.512829 1.464187 0.000000 4 C 2.861642 2.459240 1.350747 0.000000 5 C 2.459250 2.861632 2.436746 1.453170 0.000000 6 C 1.464197 2.512822 2.830514 2.436747 1.350746 7 H 3.486106 2.184111 1.090204 2.133557 3.439963 8 H 3.949976 3.460562 2.135900 1.089583 2.182702 9 H 3.460572 3.949966 3.395496 2.182700 1.089583 10 H 2.184117 3.486101 3.920607 3.439963 2.133556 11 S 2.798222 2.797992 3.931881 4.743620 4.743705 12 C 2.467264 1.360156 2.456561 3.687088 4.215902 13 H 3.455666 2.140794 2.706679 4.044272 4.859397 14 H 2.815205 2.171879 3.454813 4.613887 4.944930 15 C 1.360138 2.467262 3.764985 4.215906 3.687082 16 H 2.171875 2.815164 4.254291 4.944917 4.613912 17 H 2.140784 3.455671 4.632809 4.859425 4.044279 18 O 3.256892 3.256554 3.957280 4.523565 4.523724 19 O 3.882494 3.882223 5.136572 6.060397 6.060531 6 7 8 9 10 6 C 0.000000 7 H 3.920608 0.000000 8 H 3.395498 2.494326 0.000000 9 H 2.135898 4.307590 2.461509 0.000000 10 H 1.090204 5.010617 4.307591 2.494324 0.000000 11 S 3.932141 4.427178 5.709812 5.709904 4.427571 12 C 3.764981 2.663189 4.587996 5.303661 4.637114 13 H 4.632785 2.463911 4.769701 5.919760 5.576346 14 H 4.254333 3.705194 5.566701 6.028955 4.963809 15 C 2.456552 4.637120 5.303668 4.587987 2.663177 16 H 3.454855 4.963747 6.028937 5.566742 3.705269 17 H 2.706675 5.576377 5.919799 4.769700 2.463885 18 O 3.957722 4.451246 5.356232 5.356415 4.451921 19 O 5.136926 5.520631 7.040741 7.040914 5.521203 11 12 13 14 15 11 S 0.000000 12 C 2.454698 0.000000 13 H 3.062115 1.083578 0.000000 14 H 2.481430 1.085330 1.796192 0.000000 15 C 2.455295 2.875955 3.941803 2.727710 0.000000 16 H 2.481634 2.727624 3.755128 2.177447 1.085318 17 H 3.062938 3.941799 4.994397 3.755217 1.083574 18 O 1.418189 3.278759 3.692513 3.663789 3.279503 19 O 1.421037 3.157460 3.645490 2.710273 3.158184 16 17 18 19 16 H 0.000000 17 H 1.796181 0.000000 18 O 3.664070 3.693660 0.000000 19 O 2.710667 3.646562 2.587123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590206 0.6952402 0.6503815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8051184047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000301 0.000000 -0.000325 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) = 0.238029167610E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.94D-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=3.19D-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 0.000084545 0.000411518 -0.000423958 2 6 0.000083278 -0.000412524 -0.000427252 3 6 -0.000207806 -0.000147247 0.000223327 4 6 -0.000029230 -0.000103662 0.000213886 5 6 -0.000030615 0.000103986 0.000210103 6 6 -0.000207267 0.000146820 0.000222361 7 1 -0.000022852 -0.000012966 0.000043543 8 1 -0.000000938 0.000010544 0.000036168 9 1 -0.000001321 -0.000010476 0.000035246 10 1 -0.000022821 0.000012907 0.000043284 11 16 0.007671544 0.000004121 0.008437887 12 6 -0.003407891 -0.002610773 -0.004503903 13 1 -0.000515824 -0.000253765 -0.000739752 14 1 -0.000007621 -0.000091097 0.000218501 15 6 -0.003401164 0.002607516 -0.004491946 16 1 -0.000007578 0.000090785 0.000218364 17 1 -0.000514920 0.000253585 -0.000738258 18 8 -0.000339906 -0.000000633 0.002124524 19 8 0.000878388 0.000001360 -0.000702125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437887 RMS 0.001947260 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 = 0.000002230 at pt 67 Maximum DWI gradient std dev = 0.016395321 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.73305 # 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 -0.694561 0.738523 -0.671977 2 6 0 -0.694319 -0.737869 -0.672465 3 6 0 -1.848740 -1.415661 -0.075589 4 6 0 -2.895110 -0.727487 0.428254 5 6 0 -2.895311 0.726660 0.428829 6 6 0 -1.849174 1.415523 -0.074553 7 1 0 -1.830244 -2.505772 -0.074770 8 1 0 -3.763194 -1.231187 0.852403 9 1 0 -3.763505 1.229783 0.853437 10 1 0 -1.831000 2.505638 -0.072909 11 16 0 1.800840 -0.000031 0.387659 12 6 0 0.396255 -1.444758 -1.064053 13 1 0 0.492430 -2.506890 -0.873071 14 1 0 1.154652 -1.088815 -1.753410 15 6 0 0.395737 1.446034 -1.063161 16 1 0 1.154379 1.090720 -1.752555 17 1 0 0.491548 2.508081 -0.871544 18 8 0 1.373911 -0.000858 1.738334 19 8 0 3.090183 0.000098 -0.206370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515614 1.465725 0.000000 4 C 2.863933 2.460726 1.349937 0.000000 5 C 2.460734 2.863924 2.437065 1.454148 0.000000 6 C 1.465733 2.515608 2.831184 2.437066 1.349936 7 H 3.488823 2.184730 1.090269 2.132901 3.440436 8 H 3.952214 3.462163 2.135493 1.089580 2.183072 9 H 3.462172 3.952206 3.395259 2.183070 1.089580 10 H 2.184736 3.488818 3.921340 3.440436 2.132900 11 S 2.809861 2.809642 3.941833 4.752135 4.752222 12 C 2.471906 1.357345 2.453144 3.684365 4.216416 13 H 3.461516 2.139638 2.703301 4.041676 4.860821 14 H 2.815715 2.170322 3.455760 4.614194 4.945737 15 C 1.357331 2.471901 3.768590 4.216419 3.684362 16 H 2.170316 2.815673 4.255923 4.945722 4.614213 17 H 2.139630 3.461518 4.637482 4.860846 4.041687 18 O 3.261114 3.260784 3.959478 4.524250 4.524416 19 O 3.884115 3.883851 5.139498 6.062661 6.062797 6 7 8 9 10 6 C 0.000000 7 H 3.921341 0.000000 8 H 3.395261 2.494094 0.000000 9 H 2.135492 4.307369 2.460970 0.000000 10 H 1.090268 5.011411 4.307371 2.494093 0.000000 11 S 3.942085 4.435916 5.717535 5.717633 4.436301 12 C 3.768589 2.657392 4.584695 5.304106 4.642053 13 H 4.637463 2.456034 4.766026 5.920855 5.582475 14 H 4.255965 3.706104 5.567381 6.029909 4.965712 15 C 2.453141 4.642055 5.304112 4.584692 2.657389 16 H 3.455795 4.965651 6.029890 5.567415 3.706169 17 H 2.703304 5.582499 5.920890 4.766033 2.456023 18 O 3.959920 4.452926 5.356158 5.356357 4.453603 19 O 5.139849 5.523342 7.043141 7.043320 5.523910 11 12 13 14 15 11 S 0.000000 12 C 2.483457 0.000000 13 H 3.096081 1.083443 0.000000 14 H 2.487405 1.084930 1.795681 0.000000 15 C 2.484008 2.890792 3.958672 2.734566 0.000000 16 H 2.487602 2.734489 3.762242 2.179535 1.084919 17 H 3.096848 3.958671 5.014971 3.762321 1.083440 18 O 1.416543 3.300611 3.725136 3.663878 3.301317 19 O 1.419604 3.174976 3.671212 2.706537 3.175667 16 17 18 19 16 H 0.000000 17 H 1.795672 0.000000 18 O 3.664157 3.726232 0.000000 19 O 2.706932 3.672239 2.593736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9440070 0.6930444 0.6489237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4901786631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146152394603E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-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=3.12D-09 Max=3.10D-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 0.000051943 0.000396616 -0.000482255 2 6 0.000050694 -0.000397701 -0.000485064 3 6 -0.000241015 -0.000113933 0.000213698 4 6 -0.000041663 -0.000096289 0.000261373 5 6 -0.000042620 0.000096656 0.000258211 6 6 -0.000240412 0.000113445 0.000212509 7 1 -0.000022563 -0.000010071 0.000046642 8 1 0.000001541 0.000009301 0.000046295 9 1 0.000001262 -0.000009219 0.000045545 10 1 -0.000022517 0.000010010 0.000046362 11 16 0.008402448 0.000003500 0.009319915 12 6 -0.003701715 -0.002628640 -0.004953195 13 1 -0.000578172 -0.000255704 -0.000832675 14 1 -0.000021060 -0.000097719 0.000166764 15 6 -0.003696005 0.002626525 -0.004941866 16 1 -0.000020916 0.000097468 0.000166802 17 1 -0.000577465 0.000255694 -0.000831316 18 8 -0.000260132 -0.000001038 0.002438499 19 8 0.000958366 0.000001097 -0.000696245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319915 RMS 0.002129383 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 = 0.000001580 at pt 45 Maximum DWI gradient std dev = 0.011100877 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 0.97742 # 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 -0.694224 0.739759 -0.673438 2 6 0 -0.693986 -0.739107 -0.673934 3 6 0 -1.849570 -1.415889 -0.074952 4 6 0 -2.895155 -0.727868 0.428979 5 6 0 -2.895358 0.727042 0.429546 6 6 0 -1.850002 1.415750 -0.073920 7 1 0 -1.830924 -2.506049 -0.073295 8 1 0 -3.763134 -1.230965 0.854034 9 1 0 -3.763453 1.229563 0.855045 10 1 0 -1.831678 2.505914 -0.071444 11 16 0 1.809524 -0.000028 0.397348 12 6 0 0.385650 -1.451589 -1.077690 13 1 0 0.473694 -2.516590 -0.899939 14 1 0 1.156038 -1.090291 -1.750136 15 6 0 0.385146 1.452860 -1.076769 16 1 0 1.155765 1.092194 -1.749276 17 1 0 0.472831 2.517780 -0.898371 18 8 0 1.373509 -0.000860 1.743517 19 8 0 3.092203 0.000100 -0.207735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478866 0.000000 3 C 2.517901 1.467034 0.000000 4 C 2.865894 2.462050 1.349284 0.000000 5 C 2.462057 2.865886 2.437282 1.454910 0.000000 6 C 1.467040 2.517896 2.831639 2.437283 1.349284 7 H 3.491064 2.185287 1.090321 2.132322 3.440748 8 H 3.954128 3.463565 2.135167 1.089571 2.183350 9 H 3.463572 3.954120 3.395034 2.183348 1.089571 10 H 2.185292 3.491060 3.921845 3.440749 2.132321 11 S 2.821812 2.821603 3.951797 4.760752 4.760839 12 C 2.476197 1.355087 2.450095 3.682052 4.217014 13 H 3.466864 2.138691 2.699945 4.039145 4.862015 14 H 2.816351 2.168901 3.456290 4.614332 4.946466 15 C 1.355076 2.476191 3.771911 4.217017 3.682052 16 H 2.168893 2.816310 4.257450 4.946451 4.614348 17 H 2.138684 3.466864 4.641693 4.862038 4.039159 18 O 3.265840 3.265519 3.961992 4.525268 4.525439 19 O 3.886001 3.885742 5.142351 6.064965 6.065102 6 7 8 9 10 6 C 0.000000 7 H 3.921845 0.000000 8 H 3.395036 2.493835 0.000000 9 H 2.135167 4.307120 2.460528 0.000000 10 H 1.090321 5.011963 4.307121 2.493834 0.000000 11 S 3.952043 4.444605 5.725232 5.725334 4.444981 12 C 3.771912 2.652149 4.581772 5.304629 4.646601 13 H 4.641677 2.448411 4.762348 5.921743 5.588084 14 H 4.257490 3.706496 5.567741 6.030762 4.967609 15 C 2.450096 4.646600 5.304634 4.581773 2.652152 16 H 3.456319 4.967553 6.030743 5.567770 3.706553 17 H 2.699952 5.588103 5.921774 4.762360 2.448409 18 O 3.962434 4.454792 5.356253 5.356464 4.455471 19 O 5.142699 5.525942 7.045461 7.045644 5.526507 11 12 13 14 15 11 S 0.000000 12 C 2.512008 0.000000 13 H 3.130572 1.083316 0.000000 14 H 2.495477 1.084536 1.795204 0.000000 15 C 2.512520 2.904450 3.974373 2.741408 0.000000 16 H 2.495665 2.741339 3.769604 2.182485 1.084527 17 H 3.131292 3.974374 5.034370 3.769675 1.083314 18 O 1.415020 3.322603 3.758514 3.666029 3.323278 19 O 1.418235 3.192124 3.697224 2.704938 3.192787 16 17 18 19 16 H 0.000000 17 H 1.795197 0.000000 18 O 3.666304 3.759567 0.000000 19 O 2.705330 3.698216 2.600249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292410 0.6907640 0.6474891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1742542065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491825207689E-03 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-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 -0.000014014 0.000349570 -0.000528387 2 6 -0.000015140 -0.000350651 -0.000530819 3 6 -0.000254780 -0.000074681 0.000187940 4 6 -0.000054955 -0.000078614 0.000303387 5 6 -0.000055665 0.000078980 0.000300681 6 6 -0.000254196 0.000074195 0.000186639 7 1 -0.000021069 -0.000006580 0.000046675 8 1 0.000004300 0.000007609 0.000054700 9 1 0.000004081 -0.000007526 0.000054070 10 1 -0.000021020 0.000006516 0.000046387 11 16 0.008641972 0.000002947 0.009677681 12 6 -0.003766325 -0.002457254 -0.005140429 13 1 -0.000602762 -0.000235014 -0.000876227 14 1 -0.000042509 -0.000098418 0.000107460 15 6 -0.003761350 0.002456045 -0.005130079 16 1 -0.000042391 0.000098275 0.000107579 17 1 -0.000602161 0.000235092 -0.000874968 18 8 -0.000123440 -0.000001338 0.002629558 19 8 0.000981424 0.000000847 -0.000621846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009677681 RMS 0.002190135 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 = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008590635 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.22180 # 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 -0.694187 0.740770 -0.674984 2 6 0 -0.693951 -0.740121 -0.675486 3 6 0 -1.850384 -1.416020 -0.074416 4 6 0 -2.895250 -0.728164 0.429816 5 6 0 -2.895455 0.727339 0.430376 6 6 0 -1.850814 1.415880 -0.073387 7 1 0 -1.831554 -2.506219 -0.071851 8 1 0 -3.762978 -1.230790 0.855902 9 1 0 -3.763303 1.229390 0.856894 10 1 0 -1.832306 2.506081 -0.070009 11 16 0 1.818224 -0.000025 0.407157 12 6 0 0.375250 -1.457769 -1.091546 13 1 0 0.454730 -2.525523 -0.927543 14 1 0 1.156263 -1.091930 -1.748487 15 6 0 0.374759 1.459038 -1.090598 16 1 0 1.155990 1.093834 -1.747621 17 1 0 0.453883 2.526714 -0.925935 18 8 0 1.373429 -0.000863 1.748963 19 8 0 3.094219 0.000101 -0.208894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480891 0.000000 3 C 2.519766 1.468149 0.000000 4 C 2.867583 2.463241 1.348755 0.000000 5 C 2.463247 2.867576 2.437412 1.455503 0.000000 6 C 1.468155 2.519761 2.831900 2.437413 1.348755 7 H 3.492894 2.185776 1.090364 2.131806 3.440932 8 H 3.955773 3.464799 2.134905 1.089557 2.183561 9 H 3.464806 3.955766 3.394819 2.183559 1.089556 10 H 2.185780 3.492890 3.922145 3.440933 2.131805 11 S 2.834081 2.833880 3.961772 4.769438 4.769525 12 C 2.480079 1.353261 2.447395 3.680086 4.217636 13 H 3.471666 2.137910 2.696733 4.036742 4.863002 14 H 2.816978 2.167578 3.456512 4.614336 4.947081 15 C 1.353251 2.480072 3.774897 4.217638 3.680088 16 H 2.167570 2.816940 4.258787 4.947066 4.614348 17 H 2.137905 3.471665 4.645415 4.863022 4.036756 18 O 3.271173 3.270858 3.964889 4.526669 4.526844 19 O 3.888168 3.887913 5.145151 6.067295 6.067433 6 7 8 9 10 6 C 0.000000 7 H 3.922146 0.000000 8 H 3.394821 2.493561 0.000000 9 H 2.134905 4.306854 2.460180 0.000000 10 H 1.090364 5.012300 4.306856 2.493560 0.000000 11 S 3.962013 4.453238 5.732885 5.732990 4.453608 12 C 3.774899 2.647453 4.579192 5.305173 4.650693 13 H 4.645403 2.441244 4.758788 5.922448 5.593115 14 H 4.258824 3.706531 5.567860 6.031474 4.969358 15 C 2.447398 4.650690 5.305177 4.579195 2.647458 16 H 3.456537 4.969306 6.031456 5.567884 3.706581 17 H 2.696742 5.593129 5.922474 4.758802 2.441249 18 O 3.965332 4.456914 5.356580 5.356802 4.457596 19 O 5.145497 5.528441 7.047697 7.047884 5.529003 11 12 13 14 15 11 S 0.000000 12 C 2.540335 0.000000 13 H 3.165229 1.083195 0.000000 14 H 2.505444 1.084155 1.794794 0.000000 15 C 2.540812 2.916807 3.988697 2.747910 0.000000 16 H 2.505623 2.747848 3.776776 2.185765 1.084148 17 H 3.165907 3.988699 5.052237 3.776840 1.083193 18 O 1.413608 3.344761 3.792307 3.670115 3.345408 19 O 1.416927 3.208933 3.723189 2.705282 3.209573 16 17 18 19 16 H 0.000000 17 H 1.794789 0.000000 18 O 3.670387 3.793321 0.000000 19 O 2.705672 3.724149 2.606593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147391 0.6883990 0.6460812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8584564305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000403 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) = -0.483304870841E-03 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=8.01D-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=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096744 0.000292902 -0.000574938 2 6 -0.000097768 -0.000293939 -0.000577050 3 6 -0.000258672 -0.000038542 0.000156575 4 6 -0.000064651 -0.000059595 0.000340011 5 6 -0.000065219 0.000059934 0.000337656 6 6 -0.000258153 0.000038091 0.000155272 7 1 -0.000019103 -0.000003317 0.000044630 8 1 0.000007052 0.000005858 0.000061539 9 1 0.000006875 -0.000005782 0.000060998 10 1 -0.000019061 0.000003261 0.000044344 11 16 0.008536089 0.000002500 0.009663429 12 6 -0.003685149 -0.002173170 -0.005143884 13 1 -0.000596997 -0.000200649 -0.000880190 14 1 -0.000065272 -0.000091290 0.000048631 15 6 -0.003680848 0.002172693 -0.005134646 16 1 -0.000065159 0.000091207 0.000048768 17 1 -0.000596465 0.000200811 -0.000879025 18 8 0.000051667 -0.000001569 0.002728994 19 8 0.000967576 0.000000595 -0.000501113 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663429 RMS 0.002168142 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= -0.0001840423 Current lowest Hessian eigenvalue = 0.0000548272 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007311309 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.46618 # 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 -0.694461 0.741593 -0.676684 2 6 0 -0.694227 -0.740947 -0.677191 3 6 0 -1.851199 -1.416071 -0.073968 4 6 0 -2.895381 -0.728395 0.430776 5 6 0 -2.895587 0.727571 0.431331 6 6 0 -1.851627 1.415929 -0.072943 7 1 0 -1.832142 -2.506298 -0.070449 8 1 0 -3.762724 -1.230657 0.858026 9 1 0 -3.763054 1.229259 0.859002 10 1 0 -1.832893 2.506158 -0.068617 11 16 0 1.826916 -0.000023 0.417074 12 6 0 0.365025 -1.463246 -1.105626 13 1 0 0.435811 -2.533544 -0.955611 14 1 0 1.155407 -1.093485 -1.748417 15 6 0 0.364546 1.464514 -1.104654 16 1 0 1.155135 1.095390 -1.747545 17 1 0 0.434980 2.534739 -0.953966 18 8 0 1.373736 -0.000867 1.754688 19 8 0 3.096235 0.000102 -0.209803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482540 0.000000 3 C 2.521274 1.469099 0.000000 4 C 2.869039 2.464310 1.348326 0.000000 5 C 2.464316 2.869033 2.437473 1.455966 0.000000 6 C 1.469104 2.521270 2.832000 2.437474 1.348326 7 H 3.494372 2.186195 1.090399 2.131347 3.441018 8 H 3.957189 3.465888 2.134694 1.089538 2.183724 9 H 3.465893 3.957183 3.394613 2.183722 1.089538 10 H 2.186198 3.494369 3.922275 3.441018 2.131347 11 S 2.846689 2.846497 3.971756 4.778159 4.778246 12 C 2.483509 1.351772 2.445034 3.678421 4.218235 13 H 3.475894 2.137267 2.693780 4.034535 4.863814 14 H 2.817470 2.166323 3.456518 4.614224 4.947535 15 C 1.351764 2.483502 3.777513 4.218236 3.678424 16 H 2.166315 2.817434 4.259852 4.947520 4.614233 17 H 2.137262 3.475892 4.648645 4.863831 4.034548 18 O 3.277232 3.276922 3.968248 4.528509 4.528688 19 O 3.890650 3.890399 5.147922 6.069638 6.069777 6 7 8 9 10 6 C 0.000000 7 H 3.922276 0.000000 8 H 3.394615 2.493285 0.000000 9 H 2.134694 4.306586 2.459916 0.000000 10 H 1.090399 5.012456 4.306588 2.493284 0.000000 11 S 3.971991 4.461816 5.740468 5.740575 4.462179 12 C 3.777516 2.643311 4.576935 5.305694 4.654289 13 H 4.648635 2.434721 4.755469 5.923004 5.597533 14 H 4.259886 3.706355 5.567798 6.032001 4.970825 15 C 2.445038 4.654284 5.305696 4.576939 2.643318 16 H 3.456538 4.970778 6.031984 5.567818 3.706398 17 H 2.693790 5.597543 5.923026 4.755483 2.434730 18 O 3.968691 4.459368 5.357201 5.357432 4.460054 19 O 5.148265 5.530855 7.049847 7.050037 5.531415 11 12 13 14 15 11 S 0.000000 12 C 2.568416 0.000000 13 H 3.199714 1.083076 0.000000 14 H 2.517129 1.083793 1.794472 0.000000 15 C 2.568862 2.927760 4.001470 2.753771 0.000000 16 H 2.517299 2.753716 3.783352 2.188875 1.083787 17 H 3.200352 4.001472 5.068283 3.783408 1.083074 18 O 1.412297 3.367112 3.826209 3.676034 3.367735 19 O 1.415678 3.225429 3.748793 2.707412 3.226048 16 17 18 19 16 H 0.000000 17 H 1.794469 0.000000 18 O 3.676303 3.827188 0.000000 19 O 2.707799 3.749725 2.612705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9005055 0.6859482 0.6447018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5434401136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.143330852779E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-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= 40 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 -0.000187742 0.000237718 -0.000627070 2 6 -0.000188660 -0.000238646 -0.000628905 3 6 -0.000258069 -0.000010395 0.000124172 4 6 -0.000068736 -0.000042920 0.000371793 5 6 -0.000069216 0.000043206 0.000369727 6 6 -0.000257626 0.000009994 0.000122916 7 1 -0.000017068 -0.000000728 0.000041307 8 1 0.000009758 0.000004294 0.000067198 9 1 0.000009607 -0.000004229 0.000066728 10 1 -0.000017035 0.000000678 0.000041033 11 16 0.008191867 0.000002137 0.009388493 12 6 -0.003511801 -0.001831148 -0.005018628 13 1 -0.000568324 -0.000159911 -0.000853979 14 1 -0.000086005 -0.000077083 -0.000005417 15 6 -0.003508079 0.001831239 -0.005010539 16 1 -0.000085897 0.000077049 -0.000005282 17 1 -0.000567846 0.000160135 -0.000852925 18 8 0.000249396 -0.000001740 0.002761353 19 8 0.000931476 0.000000350 -0.000351974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388493 RMS 0.002090855 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006535917 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.71056 # 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 -0.695071 0.742259 -0.678610 2 6 0 -0.694840 -0.741615 -0.679122 3 6 0 -1.852031 -1.416060 -0.073603 4 6 0 -2.895531 -0.728575 0.431876 5 6 0 -2.895739 0.727752 0.432425 6 6 0 -1.852458 1.415917 -0.072581 7 1 0 -1.832700 -2.506307 -0.069100 8 1 0 -3.762360 -1.230560 0.860439 9 1 0 -3.762695 1.229165 0.861400 10 1 0 -1.833450 2.506165 -0.067277 11 16 0 1.835573 -0.000021 0.427085 12 6 0 0.354958 -1.467975 -1.119931 13 1 0 0.417202 -2.540546 -0.983883 14 1 0 1.153530 -1.094730 -1.749890 15 6 0 0.354489 1.469244 -1.118937 16 1 0 1.153260 1.096637 -1.749013 17 1 0 0.416385 2.541746 -0.982203 18 8 0 1.374503 -0.000871 1.760712 19 8 0 3.098258 0.000103 -0.210414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483874 0.000000 3 C 2.522485 1.469904 0.000000 4 C 2.870289 2.465264 1.347976 0.000000 5 C 2.465268 2.870284 2.437483 1.456327 0.000000 6 C 1.469908 2.522482 2.831978 2.437484 1.347976 7 H 3.495552 2.186547 1.090427 2.130943 3.441034 8 H 3.958402 3.466841 2.134526 1.089517 2.183853 9 H 3.466846 3.958397 3.394420 2.183851 1.089517 10 H 2.186549 3.495549 3.922275 3.441034 2.130942 11 S 2.859668 2.859483 3.981743 4.786874 4.786961 12 C 2.486456 1.350552 2.443010 3.677024 4.218775 13 H 3.479533 2.136743 2.691188 4.032594 4.864491 14 H 2.817712 2.165112 3.456384 4.614009 4.947780 15 C 1.350545 2.486448 3.779740 4.218775 3.677026 16 H 2.165104 2.817678 4.260565 4.947766 4.614015 17 H 2.136739 3.479531 4.651397 4.864505 4.032606 18 O 3.284155 3.283851 3.972153 4.530845 4.531027 19 O 3.893501 3.893254 5.150689 6.071987 6.072126 6 7 8 9 10 6 C 0.000000 7 H 3.922275 0.000000 8 H 3.394422 2.493022 0.000000 9 H 2.134526 4.306327 2.459725 0.000000 10 H 1.090426 5.012472 4.306329 2.493022 0.000000 11 S 3.981974 4.470335 5.747945 5.748054 4.470692 12 C 3.779744 2.639740 4.574991 5.306157 4.657360 13 H 4.651390 2.429003 4.752507 5.923455 5.601330 14 H 4.260596 3.706100 5.567607 6.032296 4.971890 15 C 2.443014 4.657355 5.306158 4.574995 2.639749 16 H 3.456400 4.971847 6.032280 5.567623 3.706135 17 H 2.691198 5.601337 5.923473 4.752520 2.429015 18 O 3.972598 4.462239 5.358170 5.358409 4.462929 19 O 5.151031 5.533210 7.051903 7.052096 5.533767 11 12 13 14 15 11 S 0.000000 12 C 2.596221 0.000000 13 H 3.233709 1.082955 0.000000 14 H 2.530373 1.083456 1.794249 0.000000 15 C 2.596638 2.937219 4.012553 2.758719 0.000000 16 H 2.530535 2.758671 3.788971 2.191368 1.083451 17 H 3.234310 4.012556 5.082292 3.789021 1.082953 18 O 1.411081 3.389686 3.859946 3.683705 3.390287 19 O 1.414489 3.241630 3.773754 2.711201 3.242231 16 17 18 19 16 H 0.000000 17 H 1.794246 0.000000 18 O 3.683971 3.860891 0.000000 19 O 2.711585 3.774659 2.618524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8865371 0.6834098 0.6433514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2295296794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000433 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) = -0.233839231328E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=6.51D-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= 5 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281457 0.000188853 -0.000685348 2 6 -0.000282273 -0.000189629 -0.000686939 3 6 -0.000256015 0.000007985 0.000091993 4 6 -0.000066503 -0.000029762 0.000399465 5 6 -0.000066923 0.000029981 0.000397651 6 6 -0.000255653 -0.000008333 0.000090820 7 1 -0.000015236 0.000001036 0.000037205 8 1 0.000012487 0.000003051 0.000072059 9 1 0.000012353 -0.000002999 0.000071649 10 1 -0.000015213 -0.000001080 0.000036948 11 16 0.007688598 0.000001855 0.008935083 12 6 -0.003282210 -0.001470574 -0.004804142 13 1 -0.000523736 -0.000118323 -0.000806077 14 1 -0.000103077 -0.000057729 -0.000052461 15 6 -0.003278984 0.001471100 -0.004797190 16 1 -0.000102974 0.000057734 -0.000052338 17 1 -0.000523308 0.000118588 -0.000805145 18 8 0.000456517 -0.000001869 0.002745460 19 8 0.000883605 0.000000116 -0.000188693 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935083 RMS 0.001978066 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006035057 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.95493 # 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 -0.696054 0.742793 -0.680838 2 6 0 -0.695825 -0.742151 -0.681355 3 6 0 -1.852897 -1.416011 -0.073322 4 6 0 -2.895684 -0.728717 0.433135 5 6 0 -2.895893 0.727894 0.433679 6 6 0 -1.853323 1.415867 -0.072304 7 1 0 -1.833240 -2.506268 -0.067817 8 1 0 -3.761867 -1.230492 0.863187 9 1 0 -3.762207 1.229098 0.864133 10 1 0 -1.833989 2.506125 -0.066003 11 16 0 1.844161 -0.000019 0.437168 12 6 0 0.345045 -1.471922 -1.134451 13 1 0 0.399151 -2.546456 -1.012106 14 1 0 1.150684 -1.095472 -1.752869 15 6 0 0.344585 1.473192 -1.133437 16 1 0 1.150414 1.097381 -1.751988 17 1 0 0.398347 2.547663 -1.010394 18 8 0 1.375806 -0.000875 1.767061 19 8 0 3.100299 0.000103 -0.210681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484944 0.000000 3 C 2.523450 1.470580 0.000000 4 C 2.871350 2.466100 1.347693 0.000000 5 C 2.466103 2.871346 2.437461 1.456611 0.000000 6 C 1.470583 2.523447 2.831878 2.437462 1.347693 7 H 3.496482 2.186835 1.090448 2.130593 3.441007 8 H 3.959430 3.467665 2.134393 1.089494 2.183956 9 H 3.467668 3.959426 3.394243 2.183955 1.089493 10 H 2.186837 3.496479 3.922188 3.441007 2.130593 11 S 2.873047 2.872870 3.991726 4.795534 4.795621 12 C 2.488898 1.349545 2.441325 3.675868 4.219230 13 H 3.482582 2.136326 2.689041 4.030985 4.865077 14 H 2.817607 2.163925 3.456171 4.613699 4.947771 15 C 1.349540 2.488891 3.781569 4.219229 3.675870 16 H 2.163917 2.817576 4.260861 4.947758 4.613704 17 H 2.136323 3.482579 4.653699 4.865088 4.030996 18 O 3.292090 3.291790 3.976700 4.533733 4.533919 19 O 3.896785 3.896541 5.153484 6.074331 6.074471 6 7 8 9 10 6 C 0.000000 7 H 3.922188 0.000000 8 H 3.394245 2.492784 0.000000 9 H 2.134393 4.306089 2.459591 0.000000 10 H 1.090448 5.012393 4.306090 2.492784 0.000000 11 S 3.991952 4.478792 5.755268 5.755379 4.479143 12 C 3.781574 2.636760 4.573355 5.306540 4.659895 13 H 4.653694 2.424225 4.750006 5.923849 5.604516 14 H 4.260889 3.705880 5.567327 6.032314 4.972453 15 C 2.441330 4.659889 5.306540 4.573359 2.636769 16 H 3.456184 4.972415 6.032300 5.567341 3.705910 17 H 2.689051 5.604520 5.923863 4.750019 2.424237 18 O 3.977146 4.465618 5.359537 5.359784 4.466313 19 O 5.153824 5.535532 7.053856 7.054051 5.536089 11 12 13 14 15 11 S 0.000000 12 C 2.623706 0.000000 13 H 3.266925 1.082830 0.000000 14 H 2.545033 1.083148 1.794126 0.000000 15 C 2.624096 2.945114 4.021849 2.762521 0.000000 16 H 2.545187 2.762479 3.793333 2.192853 1.083143 17 H 3.267491 4.021852 5.094120 3.793377 1.082828 18 O 1.409954 3.412508 3.893277 3.693065 3.413089 19 O 1.413362 3.257550 3.797822 2.716548 3.258133 16 17 18 19 16 H 0.000000 17 H 1.794124 0.000000 18 O 3.693328 3.894191 0.000000 19 O 2.716928 3.798703 2.623993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8728257 0.6807830 0.6420298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9168259328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.318668798411E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-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 -0.000373196 0.000147868 -0.000747496 2 6 -0.000373919 -0.000148459 -0.000748862 3 6 -0.000254257 0.000017017 0.000059624 4 6 -0.000058007 -0.000020160 0.000423737 5 6 -0.000058388 0.000020304 0.000422144 6 6 -0.000253979 -0.000017314 0.000058558 7 1 -0.000013781 0.000001996 0.000032538 8 1 0.000015329 0.000002168 0.000076425 9 1 0.000015210 -0.000002129 0.000076068 10 1 -0.000013767 -0.000002033 0.000032304 11 16 0.007086027 0.000001654 0.008365209 12 6 -0.003021570 -0.001119850 -0.004529718 13 1 -0.000469497 -0.000079799 -0.000743888 14 1 -0.000115851 -0.000035679 -0.000091348 15 6 -0.003018786 0.001120695 -0.004523846 16 1 -0.000115751 0.000035712 -0.000091244 17 1 -0.000469117 0.000080091 -0.000743080 18 8 0.000662110 -0.000001969 0.002695410 19 8 0.000831188 -0.000000112 -0.000022537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365209 RMS 0.001844309 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005665691 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 2.19930 # 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 -0.697444 0.743217 -0.683443 2 6 0 -0.697218 -0.742576 -0.683964 3 6 0 -1.853816 -1.415943 -0.073136 4 6 0 -2.895818 -0.728829 0.434576 5 6 0 -2.896029 0.728007 0.435114 6 6 0 -1.854241 1.415798 -0.072121 7 1 0 -1.833780 -2.506202 -0.066623 8 1 0 -3.761220 -1.230444 0.866326 9 1 0 -3.761564 1.229051 0.867259 10 1 0 -1.834529 2.506057 -0.064817 11 16 0 1.852641 -0.000017 0.447297 12 6 0 0.335291 -1.475067 -1.149159 13 1 0 0.381880 -2.551244 -1.040035 14 1 0 1.146917 -1.095555 -1.757309 15 6 0 0.334839 1.476341 -1.148128 16 1 0 1.146650 1.097469 -1.756423 17 1 0 0.381090 2.552459 -1.038292 18 8 0 1.377721 -0.000880 1.773757 19 8 0 3.102370 0.000102 -0.210556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485794 0.000000 3 C 2.524212 1.471140 0.000000 4 C 2.872236 2.466812 1.347467 0.000000 5 C 2.466815 2.872233 2.437427 1.456837 0.000000 6 C 1.471142 2.524209 2.831742 2.437428 1.347467 7 H 3.497207 2.187066 1.090462 2.130300 3.440962 8 H 3.960283 3.468360 2.134289 1.089470 2.184040 9 H 3.468363 3.960280 3.394089 2.184039 1.089470 10 H 2.187068 3.497205 3.922057 3.440962 2.130300 11 S 2.886850 2.886681 4.001690 4.804081 4.804168 12 C 2.490827 1.348712 2.439981 3.674936 4.219583 13 H 3.485050 2.136005 2.687403 4.029762 4.865618 14 H 2.817080 2.162752 3.455934 4.613302 4.947475 15 C 1.348707 2.490820 3.783005 4.219582 3.674938 16 H 2.162744 2.817052 4.260691 4.947463 4.613305 17 H 2.136003 3.485047 4.655593 4.865627 4.029772 18 O 3.301185 3.300890 3.981990 4.537230 4.537419 19 O 3.900568 3.900328 5.156341 6.076661 6.076802 6 7 8 9 10 6 C 0.000000 7 H 3.922058 0.000000 8 H 3.394091 2.492584 0.000000 9 H 2.134289 4.305880 2.459495 0.000000 10 H 1.090462 5.012260 4.305881 2.492584 0.000000 11 S 4.001912 4.487179 5.762375 5.762488 4.487526 12 C 3.783009 2.634387 4.572026 5.306827 4.661895 13 H 4.655590 2.420477 4.748053 5.924232 5.607122 14 H 4.260716 3.705793 5.566997 6.032025 4.972440 15 C 2.439985 4.661889 5.306826 4.572029 2.634395 16 H 3.455944 4.972407 6.032012 5.567008 3.705817 17 H 2.687413 5.607124 5.924243 4.748064 2.420490 18 O 3.982439 4.469605 5.361340 5.361596 4.470306 19 O 5.156680 5.537857 7.055692 7.055890 5.538413 11 12 13 14 15 11 S 0.000000 12 C 2.650811 0.000000 13 H 3.299099 1.082699 0.000000 14 H 2.560964 1.082872 1.794100 0.000000 15 C 2.651176 2.951408 4.029310 2.764999 0.000000 16 H 2.561109 2.764961 3.796207 2.193024 1.082868 17 H 3.299632 4.029312 5.103704 3.796246 1.082697 18 O 1.408917 3.435597 3.926001 3.704053 3.436160 19 O 1.412301 3.273199 3.820795 2.723363 3.273767 16 17 18 19 16 H 0.000000 17 H 1.794099 0.000000 18 O 3.704313 3.926886 0.000000 19 O 2.723740 3.821654 2.629053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8593606 0.6780686 0.6407361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6052878686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000437 0.000000 -0.000606 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) = -0.397219908416E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=1.11D-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=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-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 -0.000458494 0.000114704 -0.000809657 2 6 -0.000459116 -0.000115120 -0.000810816 3 6 -0.000253723 0.000018520 0.000026040 4 6 -0.000043794 -0.000013681 0.000445132 5 6 -0.000044142 0.000013746 0.000443743 6 6 -0.000253530 -0.000018752 0.000025086 7 1 -0.000012843 0.000002302 0.000027320 8 1 0.000018370 0.000001623 0.000080469 9 1 0.000018262 -0.000001599 0.000080161 10 1 -0.000012840 -0.000002334 0.000027111 11 16 0.006430128 0.000001520 0.007726626 12 6 -0.002748336 -0.000799327 -0.004217696 13 1 -0.000411049 -0.000046811 -0.000673760 14 1 -0.000124208 -0.000013366 -0.000121606 15 6 -0.002745921 0.000800411 -0.004212824 16 1 -0.000124115 0.000013427 -0.000121518 17 1 -0.000410714 0.000047111 -0.000673081 18 8 0.000857310 -0.000002046 0.002621494 19 8 0.000778753 -0.000000326 0.000137776 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726626 RMS 0.001700389 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005337218 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 2.44366 # 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 -0.699275 0.743550 -0.686493 2 6 0 -0.699052 -0.742910 -0.687017 3 6 0 -1.854806 -1.415878 -0.073067 4 6 0 -2.895911 -0.728921 0.436222 5 6 0 -2.896123 0.728099 0.436756 6 6 0 -1.855230 1.415732 -0.072055 7 1 0 -1.834345 -2.506130 -0.065557 8 1 0 -3.760383 -1.230407 0.869921 9 1 0 -3.760731 1.229015 0.870841 10 1 0 -1.835094 2.505984 -0.063760 11 16 0 1.860964 -0.000015 0.457434 12 6 0 0.325706 -1.477415 -1.164015 13 1 0 0.365572 -2.554922 -1.067439 14 1 0 1.142292 -1.094880 -1.763135 15 6 0 0.325263 1.478693 -1.162967 16 1 0 1.142027 1.096798 -1.762246 17 1 0 0.364794 2.556146 -1.065668 18 8 0 1.380321 -0.000886 1.780823 19 8 0 3.104485 0.000101 -0.209997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486459 0.000000 3 C 2.524811 1.471594 0.000000 4 C 2.872954 2.467398 1.347288 0.000000 5 C 2.467400 2.872952 2.437395 1.457020 0.000000 6 C 1.471596 2.524809 2.831610 2.437396 1.347288 7 H 3.497765 2.187247 1.090470 2.130065 3.440919 8 H 3.960973 3.468928 2.134209 1.089447 2.184107 9 H 3.468930 3.960971 3.393961 2.184106 1.089447 10 H 2.187248 3.497763 3.921922 3.440919 2.130064 11 S 2.901083 2.900921 4.011614 4.812444 4.812531 12 C 2.492248 1.348018 2.438973 3.674210 4.219827 13 H 3.486967 2.135774 2.686312 4.028963 4.866157 14 H 2.816088 2.161587 3.455715 4.612828 4.946874 15 C 1.348014 2.492241 3.784062 4.219826 3.674212 16 H 2.161579 2.816063 4.260032 4.946863 4.612830 17 H 2.135772 3.486963 4.657129 4.866163 4.028971 18 O 3.311579 3.311288 3.988127 4.541382 4.541575 19 O 3.904914 3.904677 5.159294 6.078966 6.079109 6 7 8 9 10 6 C 0.000000 7 H 3.921922 0.000000 8 H 3.393962 2.492430 0.000000 9 H 2.134210 4.305707 2.459422 0.000000 10 H 1.090469 5.012114 4.305707 2.492430 0.000000 11 S 4.011833 4.495491 5.769190 5.769305 4.495833 12 C 3.784066 2.632619 4.570999 5.307011 4.663376 13 H 4.657128 2.417805 4.746704 5.924650 5.609195 14 H 4.260054 3.705909 5.566648 6.031414 4.971812 15 C 2.438976 4.663371 5.307011 4.571003 2.632627 16 H 3.455722 4.971783 6.031402 5.566657 3.705929 17 H 2.686320 5.609195 5.924658 4.746715 2.417817 18 O 3.988578 4.474309 5.363609 5.363873 4.475017 19 O 5.159633 5.540225 7.057392 7.057594 5.540782 11 12 13 14 15 11 S 0.000000 12 C 2.677466 0.000000 13 H 3.330013 1.082561 0.000000 14 H 2.578012 1.082631 1.794161 0.000000 15 C 2.677808 2.956108 4.034948 2.766046 0.000000 16 H 2.578148 2.766013 3.797460 2.191678 1.082628 17 H 3.330514 4.034949 5.111069 3.797493 1.082560 18 O 1.407969 3.458962 3.957956 3.716600 3.459509 19 O 1.411315 3.288588 3.842525 2.731560 3.289142 16 17 18 19 16 H 0.000000 17 H 1.794160 0.000000 18 O 3.716858 3.958816 0.000000 19 O 2.731933 3.843364 2.633649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8461288 0.6752702 0.6394689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2947961383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000431 0.000000 -0.000618 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) = -0.469324240834E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533185 0.000088540 -0.000867249 2 6 -0.000533723 -0.000088783 -0.000868219 3 6 -0.000254721 0.000014959 -0.000009751 4 6 -0.000024783 -0.000009662 0.000463930 5 6 -0.000025109 0.000009653 0.000462729 6 6 -0.000254612 -0.000015129 -0.000010582 7 1 -0.000012531 0.000002144 0.000021458 8 1 0.000021629 0.000001356 0.000084215 9 1 0.000021532 -0.000001347 0.000083948 10 1 -0.000012539 -0.000002165 0.000021275 11 16 0.005756546 0.000001454 0.007056803 12 6 -0.002476269 -0.000522766 -0.003885809 13 1 -0.000352866 -0.000020574 -0.000600856 14 1 -0.000128407 0.000007005 -0.000143303 15 6 -0.002474207 0.000524013 -0.003881845 16 1 -0.000128314 -0.000006932 -0.000143239 17 1 -0.000352574 0.000020876 -0.000600290 18 8 0.001035059 -0.000002110 0.002531304 19 8 0.000729074 -0.000000533 0.000285481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056803 RMS 0.001554345 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.005001034 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.68801 # 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 -0.701569 0.743807 -0.690044 2 6 0 -0.701348 -0.743167 -0.690572 3 6 0 -1.855887 -1.415829 -0.073146 4 6 0 -2.895936 -0.728998 0.438100 5 6 0 -2.896149 0.728175 0.438630 6 6 0 -1.856311 1.415683 -0.072137 7 1 0 -1.834969 -2.506066 -0.064683 8 1 0 -3.759317 -1.230375 0.874038 9 1 0 -3.759669 1.228983 0.874947 10 1 0 -1.835718 2.505919 -0.062894 11 16 0 1.869079 -0.000012 0.467535 12 6 0 0.316307 -1.478999 -1.178958 13 1 0 0.350349 -2.557549 -1.094108 14 1 0 1.136886 -1.093411 -1.770242 15 6 0 0.315872 1.480283 -1.177896 16 1 0 1.136624 1.095334 -1.769351 17 1 0 0.349583 2.558784 -1.092311 18 8 0 1.383674 -0.000892 1.788275 19 8 0 3.106656 0.000099 -0.208965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.525280 1.471955 0.000000 4 C 2.873518 2.467857 1.347149 0.000000 5 C 2.467859 2.873517 2.437379 1.457173 0.000000 6 C 1.471956 2.525279 2.831512 2.437379 1.347149 7 H 3.498192 2.187384 1.090471 2.129886 3.440893 8 H 3.961511 3.469373 2.134150 1.089425 2.184161 9 H 3.469375 3.961509 3.393861 2.184160 1.089425 10 H 2.187385 3.498191 3.921814 3.440893 2.129885 11 S 2.915732 2.915576 4.021474 4.820545 4.820632 12 C 2.493186 1.347439 2.438286 3.673675 4.219963 13 H 3.488374 2.135624 2.685771 4.028602 4.866726 14 H 2.814625 2.160431 3.455544 4.612291 4.945975 15 C 1.347436 2.493180 3.784769 4.219961 3.673676 16 H 2.160424 2.814603 4.258894 4.945965 4.612292 17 H 2.135622 3.488370 4.658363 4.866730 4.028608 18 O 3.323384 3.323096 3.995209 4.546226 4.546423 19 O 3.909875 3.909640 5.162378 6.081233 6.081377 6 7 8 9 10 6 C 0.000000 7 H 3.921814 0.000000 8 H 3.393862 2.492328 0.000000 9 H 2.134150 4.305573 2.459358 0.000000 10 H 1.090470 5.011986 4.305574 2.492328 0.000000 11 S 4.021688 4.503725 5.775628 5.775744 4.504062 12 C 3.784773 2.631438 4.570264 5.307096 4.664375 13 H 4.658363 2.416192 4.745982 5.925137 5.610794 14 H 4.258913 3.706272 5.566307 6.030488 4.970573 15 C 2.438289 4.664369 5.307095 4.570268 2.631444 16 H 3.455549 4.970548 6.030478 5.566314 3.706287 17 H 2.685778 5.610793 5.925143 4.745991 2.416203 18 O 3.995663 4.479845 5.366359 5.366632 4.480560 19 O 5.162717 5.542684 7.058934 7.059139 5.543243 11 12 13 14 15 11 S 0.000000 12 C 2.703598 0.000000 13 H 3.359503 1.082418 0.000000 14 H 2.596012 1.082426 1.794296 0.000000 15 C 2.703918 2.959283 4.038848 2.765653 0.000000 16 H 2.596139 2.765624 3.797070 2.188746 1.082422 17 H 3.359974 4.038850 5.116333 3.797099 1.082416 18 O 1.407115 3.482606 3.989033 3.730623 3.483139 19 O 1.410408 3.303736 3.862935 2.741048 3.304278 16 17 18 19 16 H 0.000000 17 H 1.794296 0.000000 18 O 3.730878 3.989870 0.000000 19 O 2.741418 3.863757 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331141 0.6723948 0.6382260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9851663508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000421 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) = -0.535118409192E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-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 -0.000593855 0.000068256 -0.000915947 2 6 -0.000594302 -0.000068323 -0.000916743 3 6 -0.000257102 0.000008921 -0.000048121 4 6 -0.000002185 -0.000007432 0.000480034 5 6 -0.000002489 0.000007353 0.000479005 6 6 -0.000257063 -0.000009027 -0.000048836 7 1 -0.000012903 0.000001714 0.000014887 8 1 0.000025074 0.000001292 0.000087561 9 1 0.000024986 -0.000001296 0.000087334 10 1 -0.000012919 -0.000001728 0.000014729 11 16 0.005092934 0.000001444 0.006385200 12 6 -0.002215571 -0.000297959 -0.003548232 13 1 -0.000298355 -0.000001300 -0.000529191 14 1 -0.000128957 0.000023739 -0.000156919 15 6 -0.002213823 0.000299300 -0.003545068 16 1 -0.000128872 -0.000023654 -0.000156875 17 1 -0.000298107 0.000001591 -0.000528731 18 8 0.001190085 -0.000002166 0.002430287 19 8 0.000683422 -0.000000726 0.000415626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385200 RMS 0.001412021 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 = 0.004638180 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.93236 # 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 -0.704332 0.744002 -0.694136 2 6 0 -0.704112 -0.743362 -0.694666 3 6 0 -1.857079 -1.415808 -0.073413 4 6 0 -2.895866 -0.729064 0.440234 5 6 0 -2.896080 0.728241 0.440760 6 6 0 -1.857503 1.415661 -0.072407 7 1 0 -1.835695 -2.506024 -0.064080 8 1 0 -3.757978 -1.230343 0.878739 9 1 0 -3.758335 1.228949 0.879637 10 1 0 -1.836445 2.505876 -0.062299 11 16 0 1.876932 -0.000010 0.477552 12 6 0 0.307104 -1.479889 -1.193920 13 1 0 0.336269 -2.559228 -1.119864 14 1 0 1.130794 -1.091188 -1.778489 15 6 0 0.306676 1.481178 -1.192845 16 1 0 1.130535 1.093118 -1.777596 17 1 0 0.335514 2.560474 -1.118046 18 8 0 1.387833 -0.000900 1.796121 19 8 0 3.108897 0.000097 -0.207432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487365 0.000000 3 C 2.525649 1.472234 0.000000 4 C 2.873942 2.468196 1.347045 0.000000 5 C 2.468197 2.873941 2.437384 1.457305 0.000000 6 C 1.472235 2.525648 2.831469 2.437385 1.347045 7 H 3.498517 2.187486 1.090465 2.129761 3.440894 8 H 3.961910 3.469706 2.134106 1.089406 2.184204 9 H 3.469707 3.961909 3.393791 2.184203 1.089405 10 H 2.187486 3.498516 3.921754 3.440893 2.129760 11 S 2.930756 2.930607 4.031239 4.828304 4.828391 12 C 2.493688 1.346953 2.437895 3.673311 4.220001 13 H 3.489330 2.135545 2.685749 4.028660 4.867349 14 H 2.812727 2.159290 3.455437 4.611709 4.944806 15 C 1.346950 2.493683 3.785167 4.219999 3.673313 16 H 2.159283 2.812707 4.257321 4.944797 4.611710 17 H 2.135543 3.489327 4.659349 4.867351 4.028666 18 O 3.336677 3.336391 4.003321 4.551784 4.551985 19 O 3.915480 3.915247 5.165623 6.083447 6.083593 6 7 8 9 10 6 C 0.000000 7 H 3.921754 0.000000 8 H 3.393792 2.492277 0.000000 9 H 2.134106 4.305481 2.459292 0.000000 10 H 1.090465 5.011900 4.305482 2.492277 0.000000 11 S 4.031450 4.511881 5.781599 5.781717 4.512214 12 C 3.785171 2.630795 4.569802 5.307093 4.664942 13 H 4.659350 2.415562 4.745863 5.925713 5.611988 14 H 4.257338 3.706888 5.565997 6.029283 4.968771 15 C 2.437897 4.664938 5.307092 4.569804 2.630800 16 H 3.455441 4.968750 6.029274 5.566002 3.706899 17 H 2.685754 5.611986 5.925716 4.745870 2.415572 18 O 4.003779 4.486327 5.369590 5.369871 4.487050 19 O 5.165964 5.545284 7.060292 7.060500 5.545845 11 12 13 14 15 11 S 0.000000 12 C 2.729143 0.000000 13 H 3.387474 1.082270 0.000000 14 H 2.614788 1.082254 1.794491 0.000000 15 C 2.729442 2.961067 4.041173 2.763913 0.000000 16 H 2.614906 2.763888 3.795141 2.184306 1.082251 17 H 3.387917 4.041175 5.119702 3.795167 1.082269 18 O 1.406357 3.506526 4.019179 3.746016 3.507047 19 O 1.409589 3.318668 3.882028 2.751729 3.319199 16 17 18 19 16 H 0.000000 17 H 1.794492 0.000000 18 O 3.746269 4.019997 0.000000 19 O 2.752095 3.882834 2.641266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8202970 0.6694524 0.6370043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6761621995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000407 0.000000 -0.000622 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) = -0.594939044197E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.000638277 0.000052721 -0.000952350 2 6 -0.000638640 -0.000052623 -0.000952994 3 6 -0.000260416 0.000002614 -0.000088513 4 6 0.000022615 -0.000006398 0.000492963 5 6 0.000022334 0.000006260 0.000492093 6 6 -0.000260438 -0.000002661 -0.000089124 7 1 -0.000013937 0.000001184 0.000007656 8 1 0.000028611 0.000001356 0.000090302 9 1 0.000028531 -0.000001371 0.000090111 10 1 -0.000013960 -0.000001191 0.000007521 11 16 0.004460250 0.000001475 0.005734621 12 6 -0.001973386 -0.000127133 -0.003216183 13 1 -0.000249782 0.000011572 -0.000461623 14 1 -0.000126467 0.000035815 -0.000163384 15 6 -0.001971927 0.000128516 -0.003213710 16 1 -0.000126392 -0.000035720 -0.000163356 17 1 -0.000249576 -0.000011301 -0.000461259 18 8 0.001318869 -0.000002213 0.002322333 19 8 0.000641986 -0.000000902 0.000524898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734621 RMS 0.001277456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.004251277 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.17671 # 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 -0.707549 0.744149 -0.698787 2 6 0 -0.707331 -0.743508 -0.699320 3 6 0 -1.858397 -1.415817 -0.073911 4 6 0 -2.895675 -0.729123 0.442643 5 6 0 -2.895890 0.728299 0.443164 6 6 0 -1.858821 1.415670 -0.072908 7 1 0 -1.836572 -2.506008 -0.063845 8 1 0 -3.756328 -1.230307 0.884070 9 1 0 -3.756688 1.228912 0.884957 10 1 0 -1.837323 2.505859 -0.062071 11 16 0 1.884475 -0.000007 0.487438 12 6 0 0.298104 -1.480182 -1.208823 13 1 0 0.323312 -2.560099 -1.144572 14 1 0 1.124126 -1.088321 -1.787704 15 6 0 0.297681 1.481478 -1.207738 16 1 0 1.123870 1.090258 -1.786811 17 1 0 0.322566 2.561357 -1.142733 18 8 0 1.392836 -0.000908 1.804359 19 8 0 3.111215 0.000093 -0.205383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487658 0.000000 3 C 2.525941 1.472444 0.000000 4 C 2.874245 2.468428 1.346968 0.000000 5 C 2.468429 2.874244 2.437415 1.457422 0.000000 6 C 1.472444 2.525940 2.831488 2.437415 1.346968 7 H 3.498766 2.187560 1.090455 2.129683 3.440923 8 H 3.962192 3.469939 2.134076 1.089388 2.184236 9 H 3.469940 3.962191 3.393748 2.184236 1.089388 10 H 2.187560 3.498765 3.921751 3.440923 2.129683 11 S 2.946097 2.945954 4.040881 4.835643 4.835730 12 C 2.493817 1.346544 2.437758 3.673098 4.219958 13 H 3.489908 2.135527 2.686178 4.029094 4.868031 14 H 2.810467 2.158173 3.455400 4.611103 4.943422 15 C 1.346541 2.493813 3.785308 4.219957 3.673099 16 H 2.158167 2.810450 4.255391 4.943415 4.611104 17 H 2.135525 3.489905 4.660139 4.868033 4.029098 18 O 3.351487 3.351203 4.012528 4.558058 4.558263 19 O 3.921738 3.921506 5.169056 6.085591 6.085739 6 7 8 9 10 6 C 0.000000 7 H 3.921751 0.000000 8 H 3.393749 2.492272 0.000000 9 H 2.134076 4.305427 2.459219 0.000000 10 H 1.090455 5.011867 4.305427 2.492272 0.000000 11 S 4.041089 4.519971 5.787021 5.787139 4.520299 12 C 3.785312 2.630614 4.569579 5.307018 4.665148 13 H 4.660140 2.415780 4.746282 5.926381 5.612850 14 H 4.255406 3.707729 5.565732 6.027855 4.966500 15 C 2.437760 4.665144 5.307017 4.569581 2.630618 16 H 3.455402 4.966482 6.027848 5.565736 3.707738 17 H 2.686182 5.612847 5.926383 4.746288 2.415788 18 O 4.012991 4.493861 5.373290 5.373579 4.494593 19 O 5.169398 5.548078 7.061440 7.061652 5.548642 11 12 13 14 15 11 S 0.000000 12 C 2.754050 0.000000 13 H 3.413906 1.082120 0.000000 14 H 2.634166 1.082114 1.794729 0.000000 15 C 2.754330 2.961660 4.042152 2.761022 0.000000 16 H 2.634275 2.760999 3.791895 2.178579 1.082112 17 H 3.414323 4.042153 5.121456 3.791917 1.082119 18 O 1.405699 3.530716 4.048398 3.762657 3.531226 19 O 1.408862 3.333422 3.899880 2.763496 3.333945 16 17 18 19 16 H 0.000000 17 H 1.794730 0.000000 18 O 3.762909 4.049201 0.000000 19 O 2.763858 3.900674 2.644218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076549 0.6664557 0.6357999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3675053459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000392 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) = -0.649237916099E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-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=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665753 0.000040917 -0.000974462 2 6 -0.000666036 -0.000040677 -0.000974967 3 6 -0.000264023 -0.000002408 -0.000129426 4 6 0.000048143 -0.000006148 0.000501892 5 6 0.000047886 0.000005963 0.000501168 6 6 -0.000264099 0.000002421 -0.000129945 7 1 -0.000015519 0.000000681 0.000000002 8 1 0.000032103 0.000001488 0.000092203 9 1 0.000032031 -0.000001512 0.000092047 10 1 -0.000015547 -0.000000682 -0.000000112 11 16 0.003873559 0.000001541 0.005121998 12 6 -0.001754006 -0.000007507 -0.002898231 13 1 -0.000208308 0.000019067 -0.000399937 14 1 -0.000121675 0.000042950 -0.000163952 15 6 -0.001752816 0.000008892 -0.002896345 16 1 -0.000121610 -0.000042850 -0.000163937 17 1 -0.000208140 -0.000018819 -0.000399655 18 8 0.001419623 -0.000002255 0.002210157 19 8 0.000604185 -0.000001061 0.000611501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121998 RMS 0.001153187 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 = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003860245 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.42105 # 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 -0.711192 0.744259 -0.703993 2 6 0 -0.710975 -0.743616 -0.704529 3 6 0 -1.859856 -1.415856 -0.074682 4 6 0 -2.895338 -0.729175 0.445336 5 6 0 -2.895555 0.728351 0.445855 6 6 0 -1.860280 1.415709 -0.073682 7 1 0 -1.837649 -2.506019 -0.064077 8 1 0 -3.754332 -1.230268 0.890053 9 1 0 -3.754696 1.228870 0.890931 10 1 0 -1.838402 2.505871 -0.062310 11 16 0 1.891667 -0.000004 0.497150 12 6 0 0.289303 -1.480001 -1.223593 13 1 0 0.311393 -2.560326 -1.168138 14 1 0 1.117000 -1.084976 -1.797702 15 6 0 0.288886 1.481305 -1.222499 16 1 0 1.116747 1.086920 -1.796808 17 1 0 0.310656 2.561596 -1.166283 18 8 0 1.398696 -0.000917 1.812978 19 8 0 3.113616 0.000089 -0.202820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487874 0.000000 3 C 2.526174 1.472596 0.000000 4 C 2.874450 2.468571 1.346913 0.000000 5 C 2.468572 2.874449 2.437468 1.457526 0.000000 6 C 1.472597 2.526173 2.831564 2.437468 1.346913 7 H 3.498958 2.187610 1.090441 2.129644 3.440980 8 H 3.962378 3.470092 2.134056 1.089374 2.184261 9 H 3.470093 3.962377 3.393730 2.184260 1.089374 10 H 2.187610 3.498957 3.921805 3.440980 2.129644 11 S 2.961680 2.961543 4.050376 4.842499 4.842585 12 C 2.493653 1.346197 2.437825 3.673010 4.219857 13 H 3.490185 2.135557 2.686965 4.029831 4.868766 14 H 2.807951 2.157092 3.455423 4.610496 4.941893 15 C 1.346195 2.493649 3.785249 4.219856 3.673011 16 H 2.157086 2.807935 4.253206 4.941886 4.610496 17 H 2.135556 3.490182 4.660776 4.868767 4.029835 18 O 3.367797 3.367515 4.022869 4.565034 4.565244 19 O 3.928628 3.928397 5.172691 6.087648 6.087798 6 7 8 9 10 6 C 0.000000 7 H 3.921805 0.000000 8 H 3.393730 2.492304 0.000000 9 H 2.134056 4.305405 2.459138 0.000000 10 H 1.090441 5.011891 4.305405 2.492304 0.000000 11 S 4.050580 4.528011 5.791824 5.791943 4.528335 12 C 3.785253 2.630801 4.569556 5.306894 4.665070 13 H 4.660778 2.416667 4.747139 5.927128 5.613450 14 H 4.253219 3.708742 5.565520 6.026280 4.963887 15 C 2.437827 4.665066 5.306893 4.569558 2.630804 16 H 3.455424 4.963871 6.026275 5.565523 3.708748 17 H 2.686969 5.613448 5.927130 4.747144 2.416674 18 O 4.023337 4.502533 5.377433 5.377731 4.503276 19 O 5.173036 5.551112 7.062355 7.062570 5.551682 11 12 13 14 15 11 S 0.000000 12 C 2.778294 0.000000 13 H 3.438850 1.081972 0.000000 14 H 2.653981 1.082002 1.794995 0.000000 15 C 2.778556 2.961306 4.042059 2.757251 0.000000 16 H 2.654081 2.757231 3.787640 2.171896 1.082000 17 H 3.439244 4.042059 5.121921 3.787660 1.081971 18 O 1.405142 3.555166 4.076745 3.780416 3.555669 19 O 1.408232 3.348042 3.916632 2.776236 3.348559 16 17 18 19 16 H 0.000000 17 H 1.794997 0.000000 18 O 3.780666 4.077536 0.000000 19 O 2.776596 3.917418 2.646581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951640 0.6634188 0.6346081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0589119956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000604 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) = -0.698517760225E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.10D-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 -0.000677159 0.000031969 -0.000981757 2 6 -0.000677368 -0.000031614 -0.000982139 3 6 -0.000267195 -0.000005372 -0.000168649 4 6 0.000072922 -0.000006392 0.000505857 5 6 0.000072685 0.000006174 0.000505263 6 6 -0.000267316 0.000005439 -0.000169089 7 1 -0.000017450 0.000000288 -0.000007673 8 1 0.000035384 0.000001646 0.000093050 9 1 0.000035319 -0.000001678 0.000092924 10 1 -0.000017483 -0.000000283 -0.000007766 11 16 0.003342662 0.000001631 0.004558878 12 6 -0.001559238 0.000067638 -0.002600547 13 1 -0.000174114 0.000022404 -0.000345009 14 1 -0.000115285 0.000045558 -0.000160062 15 6 -0.001558297 -0.000066277 -0.002599147 16 1 -0.000115233 -0.000045457 -0.000160058 17 1 -0.000173982 -0.000022181 -0.000344798 18 8 0.001492129 -0.000002291 0.002095736 19 8 0.000569020 -0.000001202 0.000674986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558878 RMS 0.001040523 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 = 0.003488656 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.66541 # 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 -0.715216 0.744340 -0.709731 2 6 0 -0.715000 -0.743694 -0.710268 3 6 0 -1.861462 -1.415917 -0.075759 4 6 0 -2.894839 -0.729223 0.448314 5 6 0 -2.895058 0.728397 0.448829 6 6 0 -1.861887 1.415770 -0.074762 7 1 0 -1.838970 -2.506056 -0.064858 8 1 0 -3.751968 -1.230226 0.896685 9 1 0 -3.752336 1.228825 0.897555 10 1 0 -1.839725 2.505908 -0.063096 11 16 0 1.898483 0.000000 0.506657 12 6 0 0.280691 -1.479479 -1.238163 13 1 0 0.300383 -2.560078 -1.190516 14 1 0 1.109530 -1.081348 -1.808297 15 6 0 0.280279 1.480791 -1.237062 16 1 0 1.109279 1.083298 -1.807404 17 1 0 0.299653 2.561361 -1.188648 18 8 0 1.405406 -0.000927 1.821957 19 8 0 3.116097 0.000083 -0.199765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488034 0.000000 3 C 2.526362 1.472705 0.000000 4 C 2.874580 2.468648 1.346874 0.000000 5 C 2.468648 2.874580 2.437539 1.457621 0.000000 6 C 1.472705 2.526362 2.831688 2.437539 1.346874 7 H 3.499108 2.187643 1.090426 2.129634 3.441058 8 H 3.962492 3.470186 2.134044 1.089362 2.184279 9 H 3.470186 3.962491 3.393731 2.184279 1.089362 10 H 2.187643 3.499107 3.921906 3.441058 2.129633 11 S 2.977426 2.977295 4.059706 4.848826 4.848911 12 C 2.493279 1.345902 2.438040 3.673020 4.219720 13 H 3.490240 2.135625 2.688003 4.030786 4.869534 14 H 2.805295 2.156058 3.455490 4.609908 4.940295 15 C 1.345901 2.493276 3.785048 4.219719 3.673021 16 H 2.156052 2.805281 4.250879 4.940289 4.609908 17 H 2.135623 3.490237 4.661295 4.869535 4.030789 18 O 3.385543 3.385261 4.034346 4.572682 4.572897 19 O 3.936108 3.935877 5.176536 6.089602 6.089754 6 7 8 9 10 6 C 0.000000 7 H 3.921906 0.000000 8 H 3.393731 2.492362 0.000000 9 H 2.134044 4.305409 2.459051 0.000000 10 H 1.090425 5.011964 4.305409 2.492362 0.000000 11 S 4.059906 4.536022 5.795962 5.796083 4.536342 12 C 3.785051 2.631248 4.569687 5.306742 4.664789 13 H 4.661297 2.418027 4.748312 5.927931 5.613854 14 H 4.250889 3.709855 5.565362 6.024639 4.961072 15 C 2.438041 4.664786 5.306741 4.569689 2.631251 16 H 3.455490 4.961059 6.024634 5.565364 3.709859 17 H 2.688006 5.613851 5.927932 4.748316 2.418032 18 O 4.034821 4.512396 5.381990 5.382296 4.513150 19 O 5.176884 5.554424 7.063016 7.063236 5.554999 11 12 13 14 15 11 S 0.000000 12 C 2.801875 0.000000 13 H 3.462415 1.081828 0.000000 14 H 2.674092 1.081913 1.795276 0.000000 15 C 2.802121 2.960270 4.041187 2.752911 0.000000 16 H 2.674184 2.752893 3.782732 2.164646 1.081911 17 H 3.462786 4.041188 5.121440 3.782749 1.081828 18 O 1.404685 3.579865 4.104305 3.799157 3.580362 19 O 1.407699 3.362574 3.932463 2.789835 3.363086 16 17 18 19 16 H 0.000000 17 H 1.795278 0.000000 18 O 3.799408 4.105088 0.000000 19 O 2.790194 3.933242 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7828026 0.6603561 0.6334242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7501498618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000361 0.000000 -0.000590 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) = -0.743287827646E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.000674615 0.000025166 -0.000974976 2 6 -0.000674757 -0.000024719 -0.000975255 3 6 -0.000269223 -0.000006173 -0.000203728 4 6 0.000095579 -0.000006961 0.000503980 5 6 0.000095361 0.000006720 0.000503501 6 6 -0.000269376 0.000006288 -0.000204098 7 1 -0.000019485 0.000000049 -0.000014873 8 1 0.000038282 0.000001805 0.000092693 9 1 0.000038225 -0.000001842 0.000092591 10 1 -0.000019520 -0.000000038 -0.000014951 11 16 0.002872792 0.000001737 0.004052020 12 6 -0.001388878 0.000107447 -0.002327136 13 1 -0.000146655 0.000022797 -0.000297038 14 1 -0.000107949 0.000044546 -0.000153156 15 6 -0.001388167 -0.000106130 -0.002326140 16 1 -0.000107909 -0.000044444 -0.000153162 17 1 -0.000146557 -0.000022599 -0.000296885 18 8 0.001537495 -0.000002323 0.001980580 19 8 0.000535357 -0.000001326 0.000716034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052020 RMS 0.000939824 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 = 0.003161655 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 3.90976 # 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 -0.719569 0.744400 -0.715957 2 6 0 -0.719354 -0.743751 -0.716496 3 6 0 -1.863216 -1.415993 -0.077159 4 6 0 -2.894169 -0.729267 0.451559 5 6 0 -2.894388 0.728439 0.452071 6 6 0 -1.863642 1.415848 -0.076164 7 1 0 -1.840565 -2.506112 -0.066239 8 1 0 -3.749232 -1.230183 0.903930 9 1 0 -3.749603 1.228779 0.904793 10 1 0 -1.841323 2.505965 -0.064483 11 16 0 1.904915 0.000004 0.515941 12 6 0 0.272252 -1.478742 -1.252481 13 1 0 0.290126 -2.559517 -1.211701 14 1 0 1.101815 -1.077628 -1.819324 15 6 0 0.271844 1.480063 -1.251374 16 1 0 1.101566 1.079587 -1.818433 17 1 0 0.289402 2.560812 -1.209823 18 8 0 1.412936 -0.000938 1.831267 19 8 0 3.118652 0.000076 -0.196254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488150 0.000000 3 C 2.526517 1.472780 0.000000 4 C 2.874660 2.468680 1.346848 0.000000 5 C 2.468680 2.874659 2.437620 1.457706 0.000000 6 C 1.472780 2.526516 2.831841 2.437620 1.346848 7 H 3.499227 2.187662 1.090409 2.129642 3.441150 8 H 3.962558 3.470238 2.134038 1.089353 2.184293 9 H 3.470239 3.962557 3.393745 2.184292 1.089353 10 H 2.187662 3.499227 3.922040 3.441149 2.129641 11 S 2.993262 2.993135 4.068860 4.854604 4.854689 12 C 2.492775 1.345650 2.438348 3.673103 4.219568 13 H 3.490145 2.135717 2.689184 4.031871 4.870310 14 H 2.802614 2.155078 3.455581 4.609355 4.938700 15 C 1.345649 2.492772 3.784759 4.219568 3.673103 16 H 2.155073 2.802602 4.248516 4.938696 4.609354 17 H 2.135715 3.490142 4.661724 4.870311 4.031873 18 O 3.404623 3.404339 4.046930 4.580961 4.581180 19 O 3.944116 3.943884 5.180584 6.091438 6.091592 6 7 8 9 10 6 C 0.000000 7 H 3.922040 0.000000 8 H 3.393746 2.492435 0.000000 9 H 2.134038 4.305431 2.458962 0.000000 10 H 1.090409 5.012078 4.305431 2.492435 0.000000 11 S 4.069057 4.544026 5.799419 5.799540 4.544341 12 C 3.784761 2.631854 4.569926 5.306582 4.664379 13 H 4.661726 2.419666 4.749677 5.928756 5.614116 14 H 4.248526 3.710994 5.565253 6.023005 4.958193 15 C 2.438349 4.664376 5.306582 4.569927 2.631855 16 H 3.455580 4.958182 6.023001 5.565255 3.710997 17 H 2.689187 5.614113 5.928757 4.749681 2.419670 18 O 4.047411 4.523460 5.386926 5.387241 4.524228 19 O 5.180935 5.558032 7.063411 7.063635 5.558615 11 12 13 14 15 11 S 0.000000 12 C 2.824817 0.000000 13 H 3.484743 1.081691 0.000000 14 H 2.694387 1.081841 1.795561 0.000000 15 C 2.825048 2.958805 4.039815 2.748309 0.000000 16 H 2.694471 2.748293 3.777517 2.157216 1.081839 17 H 3.485094 4.039816 5.120329 3.777533 1.081690 18 O 1.404324 3.604797 4.131183 3.818753 3.605292 19 O 1.407260 3.377057 3.947557 2.804181 3.377566 16 17 18 19 16 H 0.000000 17 H 1.795562 0.000000 18 O 3.819005 4.131963 0.000000 19 O 2.804540 3.948334 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7705544 0.6572809 0.6322434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4410959935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000348 0.000000 -0.000574 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) = -0.784035581211E-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=7.00D-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 -0.000660917 0.000019965 -0.000955751 2 6 -0.000660999 -0.000019451 -0.000955938 3 6 -0.000269501 -0.000005180 -0.000232490 4 6 0.000114966 -0.000007745 0.000495717 5 6 0.000114766 0.000007494 0.000495334 6 6 -0.000269682 0.000005335 -0.000232805 7 1 -0.000021376 -0.000000022 -0.000021128 8 1 0.000040639 0.000001954 0.000091071 9 1 0.000040588 -0.000001994 0.000090992 10 1 -0.000021413 0.000000038 -0.000021192 11 16 0.002465368 0.000001854 0.003604104 12 6 -0.001241341 0.000121804 -0.002080137 13 1 -0.000124959 0.000021317 -0.000255771 14 1 -0.000100232 0.000041064 -0.000144511 15 6 -0.001240840 -0.000120542 -0.002079470 16 1 -0.000100205 -0.000040964 -0.000144526 17 1 -0.000124890 -0.000021142 -0.000255665 18 8 0.001557858 -0.000002352 0.001865962 19 8 0.000502171 -0.000001433 0.000736207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604104 RMS 0.000850743 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 = 0.002905192 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 4.15413 # 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 -0.724197 0.744444 -0.722616 2 6 0 -0.723983 -0.743791 -0.723156 3 6 0 -1.865113 -1.416077 -0.078882 4 6 0 -2.893326 -0.729306 0.455042 5 6 0 -2.893547 0.728476 0.455552 6 6 0 -1.865541 1.415932 -0.077889 7 1 0 -1.842447 -2.506182 -0.068233 8 1 0 -3.746133 -1.230141 0.911723 9 1 0 -3.746507 1.228734 0.912580 10 1 0 -1.843209 2.506036 -0.066482 11 16 0 1.910970 0.000009 0.525000 12 6 0 0.263967 -1.477900 -1.266511 13 1 0 0.280471 -2.558776 -1.231727 14 1 0 1.093939 -1.073984 -1.830648 15 6 0 0.263561 1.479229 -1.265400 16 1 0 1.093691 1.075951 -1.829760 17 1 0 0.279752 2.560084 -1.229841 18 8 0 1.421234 -0.000951 1.840873 19 8 0 3.121266 0.000068 -0.192345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488236 0.000000 3 C 2.526644 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468686 2.874706 2.437704 1.457782 0.000000 6 C 1.472832 2.526644 2.832009 2.437704 1.346830 7 H 3.499324 2.187672 1.090393 2.129660 3.441246 8 H 3.962593 3.470267 2.134035 1.089345 2.184303 9 H 3.470268 3.962593 3.393768 2.184302 1.089345 10 H 2.187671 3.499324 3.922194 3.441246 2.129660 11 S 3.009126 3.009004 4.077839 4.859841 4.859925 12 C 2.492208 1.345434 2.438701 3.673232 4.219418 13 H 3.489960 2.135823 2.690417 4.033006 4.871071 14 H 2.800006 2.154160 3.455676 4.608846 4.937167 15 C 1.345433 2.492206 3.784425 4.219417 3.673233 16 H 2.154155 2.799995 4.246210 4.937163 4.608845 17 H 2.135822 3.489957 4.662081 4.871071 4.033008 18 O 3.424904 3.424618 4.060556 4.589821 4.590045 19 O 3.952578 3.952344 5.184815 6.093144 6.093301 6 7 8 9 10 6 C 0.000000 7 H 3.922194 0.000000 8 H 3.393768 2.492511 0.000000 9 H 2.134035 4.305465 2.458875 0.000000 10 H 1.090393 5.012219 4.305465 2.492511 0.000000 11 S 4.078032 4.552039 5.802209 5.802329 4.552349 12 C 3.784427 2.632530 4.570228 5.306430 4.663904 13 H 4.662083 2.421418 4.751125 5.929573 5.614280 14 H 4.246218 3.712097 5.565184 6.021439 4.955367 15 C 2.438702 4.663902 5.306430 4.570229 2.632531 16 H 3.455675 4.955357 6.021436 5.565186 3.712098 17 H 2.690419 5.614277 5.929574 4.751128 2.421422 18 O 4.061045 4.535690 5.392208 5.392532 4.536472 19 O 5.185172 5.561937 7.063536 7.063765 5.562529 11 12 13 14 15 11 S 0.000000 12 C 2.847164 0.000000 13 H 3.505994 1.081562 0.000000 14 H 2.714789 1.081782 1.795841 0.000000 15 C 2.847381 2.957128 4.038180 2.743707 0.000000 16 H 2.714865 2.743692 3.772296 2.149936 1.081781 17 H 3.506326 4.038181 5.118860 3.772309 1.081561 18 O 1.404052 3.629942 4.157485 3.839087 3.630437 19 O 1.406912 3.391516 3.962084 2.819163 3.392026 16 17 18 19 16 H 0.000000 17 H 1.795842 0.000000 18 O 3.839342 4.158264 0.000000 19 O 2.819523 3.962862 2.650299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584107 0.6542043 0.6310615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1317689115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000337 0.000000 -0.000557 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) = -0.821209939460E-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=6.26D-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 -0.000639006 0.000015973 -0.000926182 2 6 -0.000639038 -0.000015411 -0.000926292 3 6 -0.000267600 -0.000002983 -0.000253476 4 6 0.000130253 -0.000008658 0.000481002 5 6 0.000130067 0.000008406 0.000480701 6 6 -0.000267802 0.000003169 -0.000253747 7 1 -0.000022915 0.000000060 -0.000026086 8 1 0.000042329 0.000002084 0.000088230 9 1 0.000042285 -0.000002126 0.000088170 10 1 -0.000022953 -0.000000041 -0.000026139 11 16 0.002118799 0.000001974 0.003214491 12 6 -0.001114282 0.000119845 -0.001860109 13 1 -0.000107909 0.000018841 -0.000220693 14 1 -0.000092590 0.000036225 -0.000135144 15 6 -0.001113971 -0.000118644 -0.001859713 16 1 -0.000092574 -0.000036127 -0.000135165 17 1 -0.000107866 -0.000018687 -0.000220626 18 8 0.001556082 -0.000002377 0.001753049 19 8 0.000468690 -0.000001523 0.000737729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214491 RMS 0.000772453 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 = 0.002748701 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 4.39850 # 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 -0.729049 0.744478 -0.729644 2 6 0 -0.728834 -0.743821 -0.730184 3 6 0 -1.867141 -1.416160 -0.080908 4 6 0 -2.892321 -0.729340 0.458722 5 6 0 -2.892544 0.728509 0.459229 6 6 0 -1.867570 1.416017 -0.079917 7 1 0 -1.844609 -2.506259 -0.070811 8 1 0 -3.742700 -1.230103 0.919974 9 1 0 -3.743078 1.228691 0.920825 10 1 0 -1.845374 2.506115 -0.069064 11 16 0 1.916674 0.000015 0.533846 12 6 0 0.255813 -1.477033 -1.280239 13 1 0 0.271280 -2.557960 -1.250660 14 1 0 1.085957 -1.070536 -1.842170 15 6 0 0.255409 1.478371 -1.279126 16 1 0 1.085710 1.072512 -1.841285 17 1 0 0.270563 2.559280 -1.248769 18 8 0 1.430234 -0.000965 1.850737 19 8 0 3.123917 0.000059 -0.188105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488299 0.000000 3 C 2.526751 1.472868 0.000000 4 C 2.874735 2.468681 1.346817 0.000000 5 C 2.468681 2.874735 2.437787 1.457850 0.000000 6 C 1.472868 2.526750 2.832177 2.437787 1.346817 7 H 3.499404 2.187673 1.090378 2.129682 3.441342 8 H 3.962613 3.470285 2.134035 1.089339 2.184311 9 H 3.470285 3.962612 3.393795 2.184310 1.089339 10 H 2.187673 3.499404 3.922353 3.441341 2.129681 11 S 3.024976 3.024860 4.086652 4.864570 4.864653 12 C 2.491630 1.345247 2.439063 3.673388 4.219279 13 H 3.489730 2.135937 2.691630 4.034131 4.871795 14 H 2.797541 2.153305 3.455761 4.608385 4.935734 15 C 1.345246 2.491628 3.784079 4.219279 3.673388 16 H 2.153300 2.797531 4.244024 4.935730 4.608384 17 H 2.135935 3.489728 4.662381 4.871795 4.034132 18 O 3.446238 3.445949 4.075133 4.599209 4.599439 19 O 3.961410 3.961174 5.189202 6.094713 6.094873 6 7 8 9 10 6 C 0.000000 7 H 3.922354 0.000000 8 H 3.393795 2.492584 0.000000 9 H 2.134035 4.305505 2.458794 0.000000 10 H 1.090378 5.012374 4.305505 2.492584 0.000000 11 S 4.086841 4.560073 5.804378 5.804497 4.560378 12 C 3.784081 2.633210 4.570559 5.306293 4.663411 13 H 4.662383 2.423160 4.752567 5.930358 5.614379 14 H 4.244031 3.713116 5.565144 6.019980 4.952680 15 C 2.439064 4.663409 5.306294 4.570561 2.633210 16 H 3.455760 4.952671 6.019977 5.565144 3.713117 17 H 2.691631 5.614377 5.930358 4.752570 2.423163 18 O 4.075632 4.549005 5.397810 5.398143 4.549802 19 O 5.189565 5.566115 7.063396 7.063630 5.566717 11 12 13 14 15 11 S 0.000000 12 C 2.868978 0.000000 13 H 3.526332 1.081442 0.000000 14 H 2.735255 1.081733 1.796111 0.000000 15 C 2.869182 2.955405 4.036463 2.739298 0.000000 16 H 2.735324 2.739285 3.767288 2.143048 1.081732 17 H 3.526646 4.036463 5.117241 3.767301 1.081441 18 O 1.403862 3.655278 4.183308 3.860061 3.655775 19 O 1.406644 3.405962 3.976182 2.834675 3.406475 16 17 18 19 16 H 0.000000 17 H 1.796112 0.000000 18 O 3.860321 4.184092 0.000000 19 O 2.835039 3.976965 2.650555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463698 0.6511348 0.6298751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8223139607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.855212603881E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.000611545 0.000012910 -0.000888533 2 6 -0.000611531 -0.000012318 -0.000888576 3 6 -0.000263280 -0.000000193 -0.000266157 4 6 0.000140960 -0.000009593 0.000460305 5 6 0.000140790 0.000009348 0.000460072 6 6 -0.000263497 0.000000402 -0.000266390 7 1 -0.000023961 0.000000262 -0.000029569 8 1 0.000043279 0.000002193 0.000084312 9 1 0.000043241 -0.000002235 0.000084267 10 1 -0.000024000 -0.000000240 -0.000029612 11 16 0.001829216 0.000002095 0.002880040 12 6 -0.001005116 0.000108951 -0.001666343 13 1 -0.000094456 0.000016013 -0.000191160 14 1 -0.000085349 0.000030942 -0.000125776 15 6 -0.001004970 -0.000107812 -0.001666167 16 1 -0.000085345 -0.000030847 -0.000125805 17 1 -0.000094435 -0.000015876 -0.000191126 18 8 0.001535478 -0.000002400 0.001642975 19 8 0.000434519 -0.000001599 0.000723242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880040 RMS 0.000703847 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 = 0.002714429 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 4.64288 # 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 -0.734076 0.744505 -0.736971 2 6 0 -0.733861 -0.743842 -0.737511 3 6 0 -1.869282 -1.416239 -0.083202 4 6 0 -2.891173 -0.729371 0.462546 5 6 0 -2.891397 0.728538 0.463053 6 6 0 -1.869713 1.416098 -0.082213 7 1 0 -1.847027 -2.506338 -0.073905 8 1 0 -3.738976 -1.230069 0.928575 9 1 0 -3.739357 1.228651 0.929423 10 1 0 -1.847795 2.506196 -0.072163 11 16 0 1.922068 0.000022 0.542504 12 6 0 0.247768 -1.476199 -1.293668 13 1 0 0.262438 -2.557140 -1.268594 14 1 0 1.077904 -1.067356 -1.853826 15 6 0 0.247365 1.477546 -1.292554 16 1 0 1.077656 1.069342 -1.852944 17 1 0 0.261722 2.558473 -1.266700 18 8 0 1.439862 -0.000980 1.860823 19 8 0 3.126581 0.000049 -0.183612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.526839 1.472894 0.000000 4 C 2.874755 2.468672 1.346808 0.000000 5 C 2.468672 2.874755 2.437864 1.457909 0.000000 6 C 1.472894 2.526839 2.832337 2.437864 1.346808 7 H 3.499470 2.187670 1.090366 2.129703 3.441432 8 H 3.962626 3.470299 2.134035 1.089335 2.184317 9 H 3.470299 3.962625 3.393822 2.184317 1.089334 10 H 2.187669 3.499470 3.922510 3.441431 2.129702 11 S 3.040791 3.040679 4.095319 4.868850 4.868931 12 C 2.491075 1.345085 2.439410 3.673553 4.219157 13 H 3.489488 2.136051 2.692776 4.035202 4.872469 14 H 2.795259 2.152513 3.455825 4.607970 4.934421 15 C 1.345084 2.491073 3.783744 4.219157 3.673554 16 H 2.152508 2.795250 4.241997 4.934417 4.607968 17 H 2.136050 3.489486 4.662636 4.872470 4.035203 18 O 3.468470 3.468177 4.090553 4.609077 4.609312 19 O 3.970528 3.970288 5.193708 6.096141 6.096304 6 7 8 9 10 6 C 0.000000 7 H 3.922510 0.000000 8 H 3.393823 2.492649 0.000000 9 H 2.134036 4.305545 2.458720 0.000000 10 H 1.090365 5.012534 4.305545 2.492649 0.000000 11 S 4.095503 4.568136 5.805996 5.806114 4.568434 12 C 3.783746 2.633851 4.570894 5.306176 4.662932 13 H 4.662638 2.424810 4.753944 5.931092 5.614438 14 H 4.242004 3.714028 5.565120 6.018647 4.950183 15 C 2.439411 4.662930 5.306177 4.570895 2.633851 16 H 3.455824 4.950175 6.018645 5.565120 3.714027 17 H 2.692777 5.614435 5.931093 4.753947 2.424812 18 O 4.091062 4.563291 5.403712 5.404054 4.564105 19 O 5.194076 5.570528 7.063003 7.063243 5.571141 11 12 13 14 15 11 S 0.000000 12 C 2.890335 0.000000 13 H 3.545917 1.081332 0.000000 14 H 2.755777 1.081690 1.796368 0.000000 15 C 2.890527 2.953746 4.034786 2.735205 0.000000 16 H 2.755839 2.735193 3.762634 2.136698 1.081689 17 H 3.546215 4.034786 5.115614 3.762646 1.081331 18 O 1.403740 3.680784 4.208744 3.881595 3.681287 19 O 1.406448 3.420393 3.989951 2.850621 3.420911 16 17 18 19 16 H 0.000000 17 H 1.796370 0.000000 18 O 3.881861 4.209538 0.000000 19 O 2.850990 3.990743 2.650422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7344351 0.6480777 0.6286809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5129516438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000321 0.000000 -0.000526 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) = -0.886395604226E-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=1.18D-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 -0.000580690 0.000010584 -0.000845033 2 6 -0.000580640 -0.000009979 -0.000845022 3 6 -0.000256543 0.000002686 -0.000270874 4 6 0.000147012 -0.000010466 0.000434547 5 6 0.000146855 0.000010234 0.000434368 6 6 -0.000256772 -0.000002462 -0.000271080 7 1 -0.000024454 0.000000533 -0.000031579 8 1 0.000043468 0.000002277 0.000079521 9 1 0.000043434 -0.000002319 0.000079486 10 1 -0.000024492 -0.000000509 -0.000031615 11 16 0.001591207 0.000002213 0.002595872 12 6 -0.000911343 0.000094389 -0.001497173 13 1 -0.000083724 0.000013254 -0.000166475 14 1 -0.000078721 0.000025839 -0.000116863 15 6 -0.000911344 -0.000093311 -0.001497183 16 1 -0.000078727 -0.000025747 -0.000116898 17 1 -0.000083723 -0.000013132 -0.000166467 18 8 0.001499600 -0.000002421 0.001536805 19 8 0.000399596 -0.000001663 0.000695664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595872 RMS 0.000643717 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 = 0.002805329 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 = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 4.88727 # 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 -0.739240 0.744525 -0.744529 2 6 0 -0.739024 -0.743857 -0.745069 3 6 0 -1.871518 -1.416310 -0.085721 4 6 0 -2.889907 -0.729398 0.466461 5 6 0 -2.890132 0.728563 0.466965 6 6 0 -1.871952 1.416171 -0.084733 7 1 0 -1.849662 -2.506414 -0.077425 8 1 0 -3.735013 -1.230039 0.937412 9 1 0 -3.735397 1.228616 0.938256 10 1 0 -1.850435 2.506276 -0.075686 11 16 0 1.927202 0.000030 0.551012 12 6 0 0.239809 -1.475428 -1.306817 13 1 0 0.253853 -2.556360 -1.285640 14 1 0 1.069791 -1.064476 -1.865583 15 6 0 0.239405 1.476785 -1.305705 16 1 0 1.069542 1.066471 -1.864707 17 1 0 0.253136 2.557705 -1.283746 18 8 0 1.450036 -0.000997 1.871095 19 8 0 3.129229 0.000037 -0.178950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488383 0.000000 3 C 2.526914 1.472914 0.000000 4 C 2.874773 2.468666 1.346799 0.000000 5 C 2.468666 2.874772 2.437933 1.457961 0.000000 6 C 1.472914 2.526914 2.832482 2.437933 1.346799 7 H 3.499525 2.187664 1.090354 2.129720 3.441513 8 H 3.962637 3.470312 2.134036 1.089330 2.184322 9 H 3.470312 3.962636 3.393848 2.184322 1.089330 10 H 2.187663 3.499524 3.922656 3.441513 2.129720 11 S 3.056568 3.056461 4.103866 4.872756 4.872836 12 C 2.490562 1.344943 2.439728 3.673717 4.219053 13 H 3.489252 2.136162 2.693831 4.036196 4.873088 14 H 2.793177 2.151781 3.455864 4.607593 4.933230 15 C 1.344942 2.490560 3.783432 4.219053 3.673718 16 H 2.151776 2.793168 4.240145 4.933227 4.607591 17 H 2.136161 3.489250 4.662855 4.873088 4.036197 18 O 3.491450 3.491152 4.106698 4.619380 4.619621 19 O 3.979848 3.979604 5.198288 6.097428 6.097595 6 7 8 9 10 6 C 0.000000 7 H 3.922656 0.000000 8 H 3.393849 2.492705 0.000000 9 H 2.134037 4.305584 2.458655 0.000000 10 H 1.090354 5.012690 4.305584 2.492705 0.000000 11 S 4.104046 4.576231 5.807155 5.807271 4.576522 12 C 3.783434 2.634431 4.571213 5.306078 4.662485 13 H 4.662856 2.426325 4.755223 5.931768 5.614472 14 H 4.240152 3.714822 5.565100 6.017442 4.947900 15 C 2.439728 4.662483 5.306079 4.571214 2.634431 16 H 3.455862 4.947892 6.017440 5.565100 3.714821 17 H 2.693831 5.614470 5.931769 4.755225 2.426327 18 O 4.107217 4.578412 5.409902 5.410254 4.579245 19 O 5.198665 5.575120 7.062377 7.062622 5.575746 11 12 13 14 15 11 S 0.000000 12 C 2.911322 0.000000 13 H 3.564900 1.081231 0.000000 14 H 2.776375 1.081652 1.796610 0.000000 15 C 2.911504 2.952213 4.033221 2.731485 0.000000 16 H 2.776432 2.731474 3.758400 2.130947 1.081651 17 H 3.565183 4.033221 5.114066 3.758411 1.081230 18 O 1.403677 3.706444 4.233876 3.903632 3.706956 19 O 1.406312 3.434797 4.003463 2.866916 3.435322 16 17 18 19 16 H 0.000000 17 H 1.796612 0.000000 18 O 3.903906 4.234684 0.000000 19 O 2.867293 4.004266 2.649976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7226119 0.6450353 0.6274764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2039137999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000317 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) = -0.915063901630E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-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 -0.000548122 0.000008848 -0.000797755 2 6 -0.000548036 -0.000008239 -0.000797696 3 6 -0.000247586 0.000005312 -0.000268661 4 6 0.000148661 -0.000011180 0.000404952 5 6 0.000148515 0.000010963 0.000404815 6 6 -0.000247822 -0.000005082 -0.000268844 7 1 -0.000024402 0.000000822 -0.000032262 8 1 0.000042933 0.000002333 0.000074099 9 1 0.000042904 -0.000002373 0.000074073 10 1 -0.000024441 -0.000000798 -0.000032293 11 16 0.001398421 0.000002329 0.002356098 12 6 -0.000830705 0.000079420 -0.001350324 13 1 -0.000075043 0.000010794 -0.000145940 14 1 -0.000072800 0.000021266 -0.000108649 15 6 -0.000830831 -0.000078398 -0.001350487 16 1 -0.000072815 -0.000021177 -0.000108691 17 1 -0.000075059 -0.000010685 -0.000145954 18 8 0.001452052 -0.000002440 0.001435512 19 8 0.000364178 -0.000001716 0.000658006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356098 RMS 0.000590894 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 = 0.002996863 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.13167 # 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 -0.744505 0.744542 -0.752256 2 6 0 -0.744288 -0.743868 -0.752795 3 6 0 -1.873828 -1.416373 -0.088414 4 6 0 -2.888551 -0.729422 0.470409 5 6 0 -2.888778 0.728584 0.470912 6 6 0 -1.874263 1.416237 -0.087428 7 1 0 -1.852470 -2.506486 -0.081268 8 1 0 -3.730870 -1.230013 0.946370 9 1 0 -3.731257 1.228584 0.947212 10 1 0 -1.853247 2.506350 -0.079532 11 16 0 1.932133 0.000039 0.559410 12 6 0 0.231912 -1.474734 -1.319717 13 1 0 0.245452 -2.555641 -1.301918 14 1 0 1.061616 -1.061894 -1.877435 15 6 0 0.231507 1.476102 -1.318606 16 1 0 1.061365 1.063900 -1.876565 17 1 0 0.244732 2.556998 -1.300026 18 8 0 1.460682 -0.001015 1.881526 19 8 0 3.131833 0.000024 -0.174198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488410 0.000000 3 C 2.526977 1.472931 0.000000 4 C 2.874789 2.468663 1.346792 0.000000 5 C 2.468663 2.874788 2.437993 1.458006 0.000000 6 C 1.472930 2.526976 2.832610 2.437993 1.346792 7 H 3.499570 2.187656 1.090345 2.129734 3.441586 8 H 3.962648 3.470327 2.134037 1.089327 2.184327 9 H 3.470327 3.962647 3.393871 2.184326 1.089327 10 H 2.187655 3.499570 3.922787 3.441585 2.129733 11 S 3.072319 3.072215 4.112327 4.876374 4.876452 12 C 2.490098 1.344817 2.440011 3.673871 4.218965 13 H 3.489033 2.136269 2.694786 4.037102 4.873649 14 H 2.791293 2.151104 3.455877 4.607248 4.932156 15 C 1.344816 2.490097 3.783149 4.218965 3.673871 16 H 2.151099 2.791284 4.238466 4.932152 4.607246 17 H 2.136268 3.489032 4.663044 4.873650 4.037103 18 O 3.515040 3.514736 4.123452 4.630081 4.630329 19 O 3.989292 3.989043 5.202901 6.098576 6.098747 6 7 8 9 10 6 C 0.000000 7 H 3.922788 0.000000 8 H 3.393872 2.492751 0.000000 9 H 2.134038 4.305619 2.458597 0.000000 10 H 1.090345 5.012836 4.305619 2.492751 0.000000 11 S 4.112501 4.584359 5.807957 5.808071 4.584642 12 C 3.783150 2.634941 4.571507 5.305997 4.662079 13 H 4.663045 2.427690 4.756388 5.932382 5.614492 14 H 4.238473 3.715503 5.565076 6.016357 4.945832 15 C 2.440011 4.662077 5.305997 4.571508 2.634941 16 H 3.455874 4.945824 6.016354 5.565075 3.715502 17 H 2.694786 5.614490 5.932383 4.756390 2.427692 18 O 4.123983 4.594226 5.416379 5.416741 4.595079 19 O 5.203286 5.579830 7.061541 7.061793 5.580471 11 12 13 14 15 11 S 0.000000 12 C 2.932034 0.000000 13 H 3.583425 1.081138 0.000000 14 H 2.797091 1.081617 1.796837 0.000000 15 C 2.932207 2.950836 4.031801 2.728149 0.000000 16 H 2.797144 2.728138 3.754598 2.125794 1.081616 17 H 3.583695 4.031801 5.112640 3.754609 1.081137 18 O 1.403658 3.732248 4.258780 3.926131 3.732772 19 O 1.406223 3.449155 4.016761 2.883485 3.449691 16 17 18 19 16 H 0.000000 17 H 1.796839 0.000000 18 O 3.926416 4.259606 0.000000 19 O 2.883873 4.017581 2.649292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109057 0.6420073 0.6262587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8953944079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.941481551155E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-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=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515081 0.000007584 -0.000748562 2 6 -0.000514969 -0.000006979 -0.000748463 3 6 -0.000236780 0.000007494 -0.000260947 4 6 0.000146425 -0.000011664 0.000372882 5 6 0.000146287 0.000011467 0.000372774 6 6 -0.000237023 -0.000007263 -0.000261115 7 1 -0.000023868 0.000001086 -0.000031856 8 1 0.000041758 0.000002357 0.000068302 9 1 0.000041733 -0.000002395 0.000068284 10 1 -0.000023907 -0.000001062 -0.000031883 11 16 0.001244097 0.000002443 0.002154406 12 6 -0.000761221 0.000065751 -0.001223206 13 1 -0.000067921 0.000008722 -0.000128887 14 1 -0.000067602 0.000017359 -0.000101226 15 6 -0.000761457 -0.000064783 -0.001223498 16 1 -0.000067626 -0.000017273 -0.000101275 17 1 -0.000067950 -0.000008623 -0.000128918 18 8 0.001396357 -0.000002460 0.001339918 19 8 0.000328748 -0.000001761 0.000613270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154406 RMS 0.000544338 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 = 0.003247803 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.37608 # 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 -0.749844 0.744556 -0.760092 2 6 0 -0.749626 -0.743875 -0.760630 3 6 0 -1.876191 -1.416427 -0.091233 4 6 0 -2.887137 -0.729443 0.474337 5 6 0 -2.887365 0.728603 0.474839 6 6 0 -1.876629 1.416293 -0.090248 7 1 0 -1.855403 -2.506550 -0.085327 8 1 0 -3.726607 -1.229991 0.955341 9 1 0 -3.726997 1.228556 0.956181 10 1 0 -1.856185 2.506418 -0.083595 11 16 0 1.936919 0.000049 0.567745 12 6 0 0.224054 -1.474120 -1.332401 13 1 0 0.237176 -2.554992 -1.317546 14 1 0 1.053366 -1.059594 -1.889389 15 6 0 0.223646 1.475498 -1.331294 16 1 0 1.053111 1.061610 -1.888526 17 1 0 0.236451 2.556361 -1.315659 18 8 0 1.471727 -0.001036 1.892090 19 8 0 3.134365 0.000010 -0.169434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488431 0.000000 3 C 2.527029 1.472945 0.000000 4 C 2.874805 2.468664 1.346784 0.000000 5 C 2.468664 2.874805 2.438045 1.458046 0.000000 6 C 1.472944 2.527029 2.832721 2.438046 1.346784 7 H 3.499608 2.187647 1.090337 2.129743 3.441649 8 H 3.962659 3.470343 2.134038 1.089323 2.184331 9 H 3.470343 3.962658 3.393891 2.184330 1.089323 10 H 2.187646 3.499608 3.922903 3.441648 2.129743 11 S 3.088064 3.087965 4.120735 4.879795 4.879870 12 C 2.489686 1.344705 2.440257 3.674010 4.218890 13 H 3.488836 2.136370 2.695643 4.037920 4.874155 14 H 2.789594 2.150478 3.455864 4.606925 4.931184 15 C 1.344705 2.489685 3.782895 4.218890 3.674011 16 H 2.150473 2.789585 4.236949 4.931180 4.606923 17 H 2.136368 3.488834 4.663209 4.874155 4.037921 18 O 3.539119 3.538806 4.140707 4.641153 4.641407 19 O 3.998789 3.998533 5.207502 6.099592 6.099768 6 7 8 9 10 6 C 0.000000 7 H 3.922904 0.000000 8 H 3.393891 2.492790 0.000000 9 H 2.134038 4.305649 2.458547 0.000000 10 H 1.090336 5.012968 4.305649 2.492789 0.000000 11 S 4.120904 4.592521 5.808507 5.808619 4.592795 12 C 3.782896 2.635384 4.571771 5.305927 4.661716 13 H 4.663210 2.428908 4.757438 5.932936 5.614504 14 H 4.236956 3.716081 5.565040 6.015377 4.943968 15 C 2.440257 4.661714 5.305928 4.571772 2.635384 16 H 3.455862 4.943960 6.015374 5.565039 3.716080 17 H 2.695643 5.614502 5.932936 4.757440 2.428910 18 O 4.141253 4.610594 5.423146 5.423519 4.611470 19 O 5.207897 5.584595 7.060522 7.060781 5.585252 11 12 13 14 15 11 S 0.000000 12 C 2.952564 0.000000 13 H 3.601622 1.081053 0.000000 14 H 2.817981 1.081585 1.797049 0.000000 15 C 2.952729 2.949618 4.030535 2.725178 0.000000 16 H 2.818031 2.725167 3.751210 2.121204 1.081584 17 H 3.601879 4.030535 5.111353 3.751219 1.081052 18 O 1.403672 3.758193 4.283523 3.949070 3.758732 19 O 1.406169 3.463447 4.029876 2.900269 3.463997 16 17 18 19 16 H 0.000000 17 H 1.797051 0.000000 18 O 3.949369 4.284372 0.000000 19 O 2.900671 4.030716 2.648443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993213 0.6389920 0.6250252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5875278092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000313 0.000000 -0.000496 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) = -0.965879480390E-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=6.29D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482494 0.000006696 -0.000699079 2 6 -0.000482350 -0.000006103 -0.000698933 3 6 -0.000224628 0.000009170 -0.000249316 4 6 0.000141002 -0.000011889 0.000339687 5 6 0.000140875 0.000011712 0.000339608 6 6 -0.000224883 -0.000008937 -0.000249478 7 1 -0.000022950 0.000001295 -0.000030635 8 1 0.000040056 0.000002352 0.000062366 9 1 0.000040036 -0.000002385 0.000062355 10 1 -0.000022982 -0.000001272 -0.000030654 11 16 0.001121552 0.000002560 0.001984584 12 6 -0.000701195 0.000054053 -0.001113195 13 1 -0.000062000 0.000007037 -0.000114703 14 1 -0.000063086 0.000014117 -0.000094590 15 6 -0.000701518 -0.000053138 -0.001113586 16 1 -0.000063113 -0.000014036 -0.000094637 17 1 -0.000062041 -0.000006947 -0.000114754 18 8 0.001335817 -0.000002484 0.001250633 19 8 0.000293902 -0.000001800 0.000564327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984584 RMS 0.000503183 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 = 0.003516470 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 5.62049 # 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 -0.755235 0.744567 -0.767989 2 6 0 -0.755015 -0.743880 -0.768525 3 6 0 -1.878588 -1.416473 -0.094132 4 6 0 -2.885694 -0.729461 0.478197 5 6 0 -2.885924 0.728620 0.478699 6 6 0 -1.879029 1.416342 -0.093149 7 1 0 -1.858416 -2.506606 -0.089507 8 1 0 -3.722282 -1.229971 0.964229 9 1 0 -3.722674 1.228531 0.965067 10 1 0 -1.859203 2.506477 -0.087778 11 16 0 1.941616 0.000060 0.576057 12 6 0 0.216214 -1.473581 -1.344905 13 1 0 0.228978 -2.554411 -1.332632 14 1 0 1.045022 -1.057547 -1.901459 15 6 0 0.215801 1.474969 -1.343804 16 1 0 1.044762 1.059574 -1.900605 17 1 0 0.228247 2.555793 -1.330752 18 8 0 1.483113 -0.001057 1.902771 19 8 0 3.136802 -0.000006 -0.164726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488448 0.000000 3 C 2.527074 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438090 1.458081 0.000000 6 C 1.472957 2.527073 2.832815 2.438090 1.346777 7 H 3.499639 2.187639 1.090330 2.129749 3.441702 8 H 3.962670 3.470360 2.134038 1.089319 2.184333 9 H 3.470360 3.962669 3.393906 2.184333 1.089319 10 H 2.187638 3.499639 3.923003 3.441702 2.129749 11 S 3.103829 3.103734 4.129126 4.883103 4.883177 12 C 2.489323 1.344605 2.440469 3.674132 4.218824 13 H 3.488661 2.136464 2.696409 4.038654 4.874610 14 H 2.788063 2.149897 3.455829 4.606619 4.930302 15 C 1.344604 2.489322 3.782669 4.218824 3.674133 16 H 2.149893 2.788055 4.235579 4.930298 4.606616 17 H 2.136463 3.488659 4.663355 4.874610 4.038655 18 O 3.563582 3.563260 4.158372 4.652575 4.652837 19 O 4.008274 4.008011 5.212053 6.100485 6.100665 6 7 8 9 10 6 C 0.000000 7 H 3.923003 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134038 4.305675 2.458502 0.000000 10 H 1.090329 5.013084 4.305674 2.492821 0.000000 11 S 4.129288 4.600716 5.808907 5.809014 4.600981 12 C 3.782670 2.635764 4.572001 5.305866 4.661393 13 H 4.663356 2.429991 4.758379 5.933432 5.614512 14 H 4.235586 3.716570 5.564988 6.014487 4.942290 15 C 2.440469 4.661392 5.305867 4.572002 2.635764 16 H 3.455827 4.942283 6.014483 5.564986 3.716569 17 H 2.696409 5.614511 5.933433 4.758380 2.429992 18 O 4.158932 4.627392 5.430215 5.430598 4.628292 19 O 5.212459 5.589356 7.059348 7.059614 5.590031 11 12 13 14 15 11 S 0.000000 12 C 2.973000 0.000000 13 H 3.619606 1.080975 0.000000 14 H 2.839102 1.081554 1.797246 0.000000 15 C 2.973156 2.948551 4.029418 2.722541 0.000000 16 H 2.839150 2.722530 3.748198 2.117122 1.081553 17 H 3.619852 4.029417 5.110204 3.748207 1.080974 18 O 1.403708 3.784278 4.308167 3.972438 3.784836 19 O 1.406140 3.477654 4.042824 2.917221 3.478221 16 17 18 19 16 H 0.000000 17 H 1.797248 0.000000 18 O 3.972752 4.309042 0.000000 19 O 2.917638 4.043689 2.647496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6878625 0.6359863 0.6237731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2803939871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000314 0.000000 -0.000491 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) = -0.988463008758E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 -0.000451051 0.000006081 -0.000650647 2 6 -0.000450907 -0.000005501 -0.000650503 3 6 -0.000211648 0.000010338 -0.000235232 4 6 0.000133142 -0.000011833 0.000306565 5 6 0.000133016 0.000011682 0.000306492 6 6 -0.000211896 -0.000010114 -0.000235382 7 1 -0.000021757 0.000001436 -0.000028868 8 1 0.000037970 0.000002314 0.000056514 9 1 0.000037950 -0.000002348 0.000056502 10 1 -0.000021795 -0.000001414 -0.000028890 11 16 0.001024489 0.000002679 0.001840865 12 6 -0.000649145 0.000044410 -0.001017785 13 1 -0.000057028 0.000005692 -0.000102869 14 1 -0.000059179 0.000011471 -0.000088676 15 6 -0.000649551 -0.000043543 -0.001018282 16 1 -0.000059220 -0.000011388 -0.000088739 17 1 -0.000057077 -0.000005612 -0.000102922 18 8 0.001273377 -0.000002514 0.001168098 19 8 0.000260309 -0.000001837 0.000513758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840865 RMS 0.000466721 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 = 0.003770161 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 5.86490 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760658 0.744577 -0.775905 2 6 0 -0.760435 -0.743882 -0.776439 3 6 0 -1.881005 -1.416510 -0.097074 4 6 0 -2.884252 -0.729478 0.481950 5 6 0 -2.884483 0.728634 0.482451 6 6 0 -1.881450 1.416382 -0.096093 7 1 0 -1.861466 -2.506654 -0.093725 8 1 0 -3.717948 -1.229954 0.972952 9 1 0 -3.718343 1.228508 0.973788 10 1 0 -1.862259 2.506529 -0.091999 11 16 0 1.946271 0.000073 0.584383 12 6 0 0.208374 -1.473111 -1.357259 13 1 0 0.220822 -2.553896 -1.347268 14 1 0 1.036567 -1.055727 -1.913663 15 6 0 0.207956 1.474510 -1.356164 16 1 0 1.036301 1.057765 -1.912819 17 1 0 0.220083 2.555290 -1.345398 18 8 0 1.494789 -0.001081 1.913553 19 8 0 3.139122 -0.000024 -0.160132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488460 0.000000 3 C 2.527111 1.472970 0.000000 4 C 2.874837 2.468673 1.346769 0.000000 5 C 2.468673 2.874837 2.438127 1.458112 0.000000 6 C 1.472970 2.527110 2.832893 2.438127 1.346769 7 H 3.499664 2.187631 1.090323 2.129753 3.441748 8 H 3.962681 3.470377 2.134038 1.089315 2.184336 9 H 3.470377 3.962680 3.393918 2.184335 1.089315 10 H 2.187630 3.499664 3.923087 3.441747 2.129752 11 S 3.119637 3.119546 4.137528 4.886378 4.886449 12 C 2.489003 1.344514 2.440651 3.674237 4.218765 13 H 3.488507 2.136553 2.697092 4.039310 4.875017 14 H 2.786683 2.149358 3.455776 4.606324 4.929497 15 C 1.344514 2.489002 3.782469 4.218766 3.674237 16 H 2.149354 2.786674 4.234341 4.929492 4.606321 17 H 2.136552 3.488505 4.663484 4.875017 4.039311 18 O 3.588346 3.588014 4.176368 4.664338 4.664607 19 O 4.017697 4.017425 5.216520 6.101262 6.101448 6 7 8 9 10 6 C 0.000000 7 H 3.923087 0.000000 8 H 3.393918 2.492847 0.000000 9 H 2.134038 4.305695 2.458462 0.000000 10 H 1.090323 5.013182 4.305694 2.492847 0.000000 11 S 4.137684 4.608945 5.809246 5.809349 4.609199 12 C 3.782469 2.636089 4.572200 5.305811 4.661109 13 H 4.663485 2.430952 4.759217 5.933877 5.614518 14 H 4.234348 3.716982 5.564918 6.013673 4.940781 15 C 2.440651 4.661108 5.305812 4.572201 2.636089 16 H 3.455773 4.940773 6.013669 5.564916 3.716981 17 H 2.697093 5.614517 5.933877 4.759219 2.430953 18 O 4.176945 4.644513 5.437599 5.437995 4.645440 19 O 5.216938 5.594058 7.058046 7.058320 5.594752 11 12 13 14 15 11 S 0.000000 12 C 2.993415 0.000000 13 H 3.637473 1.080902 0.000000 14 H 2.860508 1.081526 1.797429 0.000000 15 C 2.993565 2.947622 4.028436 2.720202 0.000000 16 H 2.860555 2.720192 3.745523 2.113492 1.081525 17 H 3.637707 4.028436 5.109186 3.745532 1.080901 18 O 1.403756 3.810505 4.332760 3.996226 3.811084 19 O 1.406127 3.491759 4.055617 2.934300 3.492345 16 17 18 19 16 H 0.000000 17 H 1.797431 0.000000 18 O 3.996560 4.333667 0.000000 19 O 2.934738 4.056510 2.646507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6765334 0.6329873 0.6224995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9740369774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.100941784092E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-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 -0.000421266 0.000005693 -0.000604391 2 6 -0.000421102 -0.000005126 -0.000604212 3 6 -0.000198417 0.000011065 -0.000219990 4 6 0.000123629 -0.000011558 0.000274516 5 6 0.000123514 0.000011420 0.000274464 6 6 -0.000198665 -0.000010848 -0.000220134 7 1 -0.000020390 0.000001511 -0.000026795 8 1 0.000035630 0.000002252 0.000050900 9 1 0.000035611 -0.000002283 0.000050892 10 1 -0.000020433 -0.000001489 -0.000026820 11 16 0.000947383 0.000002805 0.001718253 12 6 -0.000603855 0.000036626 -0.000934785 13 1 -0.000052802 0.000004630 -0.000092918 14 1 -0.000055809 0.000009326 -0.000083404 15 6 -0.000604335 -0.000035801 -0.000935365 16 1 -0.000055857 -0.000009244 -0.000083474 17 1 -0.000052864 -0.000004556 -0.000092987 18 8 0.001211555 -0.000002543 0.001092407 19 8 0.000228472 -0.000001878 0.000463842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718253 RMS 0.000434390 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 = 0.003991554 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.10931 # 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 -0.766099 0.744585 -0.783806 2 6 0 -0.765874 -0.743883 -0.784338 3 6 0 -1.883429 -1.416541 -0.100029 4 6 0 -2.882836 -0.729492 0.485563 5 6 0 -2.883068 0.728647 0.486063 6 6 0 -1.883877 1.416416 -0.099050 7 1 0 -1.864521 -2.506693 -0.097914 8 1 0 -3.713651 -1.229939 0.981445 9 1 0 -3.714048 1.228487 0.982280 10 1 0 -1.865320 2.506571 -0.096191 11 16 0 1.950926 0.000088 0.592750 12 6 0 0.200521 -1.472703 -1.369487 13 1 0 0.212681 -2.553439 -1.361528 14 1 0 1.027985 -1.054106 -1.926012 15 6 0 0.200096 1.474113 -1.368401 16 1 0 1.027712 1.056156 -1.925180 17 1 0 0.211931 2.554846 -1.359670 18 8 0 1.506717 -0.001108 1.924425 19 8 0 3.141310 -0.000043 -0.155693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488468 0.000000 3 C 2.527141 1.472983 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468680 2.874852 2.438158 1.458139 0.000000 6 C 1.472982 2.527141 2.832957 2.438158 1.346762 7 H 3.499683 2.187624 1.090317 2.129754 3.441785 8 H 3.962691 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393926 2.184336 1.089311 10 H 2.187624 3.499683 3.923156 3.441785 2.129753 11 S 3.135507 3.135420 4.145968 4.889685 4.889752 12 C 2.488723 1.344432 2.440804 3.674324 4.218712 13 H 3.488372 2.136636 2.697702 4.039895 4.875382 14 H 2.785437 2.148858 3.455706 4.606038 4.928758 15 C 1.344432 2.488722 3.782292 4.218712 3.674325 16 H 2.148853 2.785428 4.233220 4.928753 4.606035 17 H 2.136635 3.488370 4.663598 4.875382 4.039896 18 O 3.613346 3.613002 4.194634 4.676434 4.676713 19 O 4.027013 4.026732 5.220878 6.101937 6.102128 6 7 8 9 10 6 C 0.000000 7 H 3.923156 0.000000 8 H 3.393926 2.492869 0.000000 9 H 2.134038 4.305710 2.458426 0.000000 10 H 1.090317 5.013264 4.305709 2.492869 0.000000 11 S 4.146116 4.617206 5.809602 5.809701 4.617448 12 C 3.782292 2.636367 4.572369 5.305760 4.660859 13 H 4.663599 2.431805 4.759964 5.934274 5.614523 14 H 4.233227 3.717330 5.564830 6.012925 4.939421 15 C 2.440805 4.660858 5.305760 4.572369 2.636367 16 H 3.455704 4.939413 6.012921 5.564828 3.717329 17 H 2.697703 5.614522 5.934274 4.759966 2.431806 18 O 4.195229 4.661872 5.445317 5.445725 4.662829 19 O 5.221308 5.598658 7.056643 7.056925 5.599374 11 12 13 14 15 11 S 0.000000 12 C 3.013869 0.000000 13 H 3.655297 1.080834 0.000000 14 H 2.882239 1.081499 1.797599 0.000000 15 C 3.014012 2.946816 4.027578 2.718128 0.000000 16 H 2.882286 2.718118 3.743148 2.110262 1.081498 17 H 3.655521 4.027577 5.108286 3.743157 1.080833 18 O 1.403810 3.836874 4.357341 4.020430 3.837479 19 O 1.406123 3.505747 4.068259 2.951477 3.506356 16 17 18 19 16 H 0.000000 17 H 1.797601 0.000000 18 O 4.020785 4.358285 0.000000 19 O 2.951938 4.069186 2.645522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6653388 0.6299921 0.6212019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6684911458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000319 0.000000 -0.000488 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) = -0.102891404366E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 -0.000393483 0.000005467 -0.000561021 2 6 -0.000393297 -0.000004917 -0.000560814 3 6 -0.000185431 0.000011427 -0.000204676 4 6 0.000113200 -0.000011098 0.000244356 5 6 0.000113086 0.000010976 0.000244307 6 6 -0.000185690 -0.000011218 -0.000204824 7 1 -0.000018962 0.000001524 -0.000024619 8 1 0.000033159 0.000002171 0.000045649 9 1 0.000033143 -0.000002198 0.000045644 10 1 -0.000019000 -0.000001505 -0.000024638 11 16 0.000885450 0.000002944 0.001612504 12 6 -0.000564294 0.000030420 -0.000862329 13 1 -0.000049177 0.000003792 -0.000084487 14 1 -0.000052890 0.000007587 -0.000078674 15 6 -0.000564840 -0.000029634 -0.000862980 16 1 -0.000052942 -0.000007511 -0.000078746 17 1 -0.000049246 -0.000003723 -0.000084566 18 8 0.001152294 -0.000002584 0.001023576 19 8 0.000198920 -0.000001921 0.000416338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612504 RMS 0.000405723 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 = 0.004165127 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.35372 # 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 -0.771547 0.744591 -0.791667 2 6 0 -0.771319 -0.743882 -0.792196 3 6 0 -1.885851 -1.416565 -0.102973 4 6 0 -2.881466 -0.729505 0.489012 5 6 0 -2.881700 0.728658 0.489512 6 6 0 -1.886303 1.416444 -0.101996 7 1 0 -1.867554 -2.506723 -0.102026 8 1 0 -3.709427 -1.229925 0.989661 9 1 0 -3.709827 1.228468 0.990496 10 1 0 -1.868360 2.506606 -0.100306 11 16 0 1.955607 0.000104 0.601176 12 6 0 0.192644 -1.472349 -1.381607 13 1 0 0.204537 -2.553037 -1.375469 14 1 0 1.019267 -1.052662 -1.938513 15 6 0 0.192212 1.473770 -1.380531 16 1 0 1.018984 1.054724 -1.937695 17 1 0 0.203775 2.554456 -1.373625 18 8 0 1.518870 -0.001136 1.935378 19 8 0 3.143355 -0.000064 -0.151441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527167 1.472995 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438183 1.458163 0.000000 6 C 1.472994 2.527166 2.833009 2.438183 1.346754 7 H 3.499698 2.187619 1.090312 2.129753 3.441816 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393931 2.184337 1.089307 10 H 2.187618 3.499697 3.923211 3.441816 2.129752 11 S 3.151452 3.151370 4.154465 4.893076 4.893139 12 C 2.488477 1.344357 2.440934 3.674396 4.218662 13 H 3.488254 2.136713 2.698247 4.040417 4.875708 14 H 2.784312 2.148392 3.455625 4.605760 4.928078 15 C 1.344357 2.488476 3.782135 4.218662 3.674397 16 H 2.148387 2.784302 4.232203 4.928072 4.605756 17 H 2.136712 3.488252 4.663701 4.875708 4.040418 18 O 3.638529 3.638172 4.213127 4.688864 4.689152 19 O 4.036194 4.035902 5.225107 6.102519 6.102717 6 7 8 9 10 6 C 0.000000 7 H 3.923212 0.000000 8 H 3.393931 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090311 5.013330 4.305720 2.492888 0.000000 11 S 4.154605 4.625499 5.810036 5.810129 4.625727 12 C 3.782135 2.636604 4.572510 5.305711 4.660638 13 H 4.663702 2.432563 4.760628 5.934628 5.614528 14 H 4.232211 3.717622 5.564726 6.012236 4.938196 15 C 2.440935 4.660638 5.305711 4.572510 2.636604 16 H 3.455622 4.938188 6.012230 5.564723 3.717622 17 H 2.698247 5.614527 5.934629 4.760630 2.432565 18 O 4.213742 4.679407 5.453384 5.453806 4.680395 19 O 5.225552 5.603124 7.055161 7.055453 5.603864 11 12 13 14 15 11 S 0.000000 12 C 3.034401 0.000000 13 H 3.673133 1.080771 0.000000 14 H 2.904319 1.081474 1.797756 0.000000 15 C 3.034538 2.946119 4.026829 2.716289 0.000000 16 H 2.904368 2.716278 3.741038 2.107387 1.081473 17 H 3.673346 4.026828 5.107493 3.741046 1.080770 18 O 1.403864 3.863384 4.381937 4.045039 3.864017 19 O 1.406121 3.519606 4.080756 2.968727 3.520241 16 17 18 19 16 H 0.000000 17 H 1.797759 0.000000 18 O 4.045419 4.382925 0.000000 19 O 2.969214 4.081720 2.644573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6542850 0.6269985 0.6198779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3637972372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000324 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) = -0.104710816742E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-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=6.27D-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 -0.000367946 0.000005352 -0.000521090 2 6 -0.000367749 -0.000004820 -0.000520862 3 6 -0.000173071 0.000011506 -0.000189978 4 6 0.000102445 -0.000010509 0.000216555 5 6 0.000102336 0.000010404 0.000216514 6 6 -0.000173336 -0.000011304 -0.000190129 7 1 -0.000017544 0.000001495 -0.000022477 8 1 0.000030675 0.000002074 0.000040848 9 1 0.000030661 -0.000002099 0.000040844 10 1 -0.000017583 -0.000001477 -0.000022496 11 16 0.000834903 0.000003101 0.001520313 12 6 -0.000529587 0.000025500 -0.000798818 13 1 -0.000046040 0.000003127 -0.000077289 14 1 -0.000050353 0.000006178 -0.000074404 15 6 -0.000530191 -0.000024752 -0.000799532 16 1 -0.000050410 -0.000006104 -0.000074479 17 1 -0.000046116 -0.000003064 -0.000077377 18 8 0.001096970 -0.000002637 0.000961341 19 8 0.000171937 -0.000001972 0.000372519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520313 RMS 0.000380322 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 = 0.004293493 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.59813 # 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 -0.776995 0.744596 -0.799471 2 6 0 -0.776764 -0.743879 -0.799996 3 6 0 -1.888266 -1.416584 -0.105893 4 6 0 -2.880159 -0.729517 0.492283 5 6 0 -2.880396 0.728667 0.492781 6 6 0 -1.888722 1.416465 -0.104918 7 1 0 -1.870549 -2.506747 -0.106030 8 1 0 -3.705307 -1.229913 0.997569 9 1 0 -3.705709 1.228450 0.998404 10 1 0 -1.871361 2.506633 -0.104314 11 16 0 1.960337 0.000123 0.609673 12 6 0 0.184740 -1.472042 -1.393630 13 1 0 0.196378 -2.552682 -1.389131 14 1 0 1.010408 -1.051375 -1.951164 15 6 0 0.184298 1.473475 -1.392565 16 1 0 1.010115 1.053450 -1.950361 17 1 0 0.195601 2.554114 -1.387304 18 8 0 1.531230 -0.001167 1.946402 19 8 0 3.145254 -0.000087 -0.147391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527187 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468696 2.874879 2.438203 1.458185 0.000000 6 C 1.473006 2.527186 2.833050 2.438204 1.346747 7 H 3.499707 2.187615 1.090307 2.129751 3.441841 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470422 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499707 3.923254 3.441841 2.129750 11 S 3.167478 3.167401 4.163033 4.896587 4.896645 12 C 2.488261 1.344288 2.441044 3.674454 4.218616 13 H 3.488151 2.136785 2.698732 4.040882 4.876000 14 H 2.783293 2.147959 3.455534 4.605490 4.927451 15 C 1.344288 2.488260 3.781996 4.218616 3.674454 16 H 2.147953 2.783284 4.231282 4.927445 4.605486 17 H 2.136784 3.488149 4.663793 4.876001 4.040883 18 O 3.663861 3.663489 4.231816 4.701628 4.701926 19 O 4.045219 4.044915 5.229197 6.103020 6.103225 6 7 8 9 10 6 C 0.000000 7 H 3.923255 0.000000 8 H 3.393933 2.492904 0.000000 9 H 2.134037 4.305727 2.458364 0.000000 10 H 1.090306 5.013381 4.305727 2.492904 0.000000 11 S 4.163162 4.633823 5.810592 5.810678 4.634035 12 C 3.781996 2.636805 4.572627 5.305664 4.660445 13 H 4.663794 2.433237 4.761218 5.934944 5.614532 14 H 4.231290 3.717868 5.564609 6.011598 4.937092 15 C 2.441044 4.660444 5.305665 4.572628 2.636805 16 H 3.455531 4.937083 6.011592 5.564606 3.717867 17 H 2.698733 5.614531 5.934945 4.761219 2.433239 18 O 4.232453 4.697074 5.461814 5.462251 4.698098 19 O 5.229659 5.607435 7.053622 7.053924 5.608202 11 12 13 14 15 11 S 0.000000 12 C 3.055035 0.000000 13 H 3.691014 1.080712 0.000000 14 H 2.926756 1.081450 1.797901 0.000000 15 C 3.055166 2.945518 4.026177 2.714657 0.000000 16 H 2.926806 2.714646 3.739162 2.104825 1.081449 17 H 3.691216 4.026176 5.106796 3.739171 1.080711 18 O 1.403916 3.890028 4.406567 4.070038 3.890694 19 O 1.406120 3.533328 4.093107 2.986029 3.533993 16 17 18 19 16 H 0.000000 17 H 1.797904 0.000000 18 O 4.070447 4.407602 0.000000 19 O 2.986547 4.094115 2.643680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6433790 0.6240050 0.6185254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0600125898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000328 0.000000 -0.000490 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) = -0.106414402884E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-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=2.38D-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 -0.000344763 0.000005311 -0.000484844 2 6 -0.000344557 -0.000004796 -0.000484595 3 6 -0.000161629 0.000011381 -0.000176395 4 6 0.000091858 -0.000009840 0.000191415 5 6 0.000091752 0.000009751 0.000191375 6 6 -0.000161898 -0.000011188 -0.000176551 7 1 -0.000016196 0.000001438 -0.000020464 8 1 0.000028270 0.000001970 0.000036535 9 1 0.000028257 -0.000001993 0.000036532 10 1 -0.000016234 -0.000001420 -0.000020484 11 16 0.000792803 0.000003276 0.001439102 12 6 -0.000499030 0.000021607 -0.000742963 13 1 -0.000043301 0.000002601 -0.000071102 14 1 -0.000048132 0.000005037 -0.000070517 15 6 -0.000499685 -0.000020896 -0.000743733 16 1 -0.000048193 -0.000004966 -0.000070597 17 1 -0.000043384 -0.000002541 -0.000071197 18 8 0.001046381 -0.000002701 0.000905343 19 8 0.000147682 -0.000002031 0.000333141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439102 RMS 0.000357834 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 = 0.004379998 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.84254 # 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 -0.782439 0.744600 -0.807204 2 6 0 -0.782203 -0.743875 -0.807725 3 6 0 -1.890672 -1.416598 -0.108780 4 6 0 -2.878928 -0.729527 0.495366 5 6 0 -2.879166 0.728676 0.495864 6 6 0 -1.891132 1.416482 -0.107808 7 1 0 -1.873495 -2.506764 -0.109909 8 1 0 -3.701309 -1.229902 1.005153 9 1 0 -3.701714 1.228433 1.005987 10 1 0 -1.874315 2.506654 -0.108197 11 16 0 1.965127 0.000144 0.618242 12 6 0 0.176804 -1.471777 -1.405559 13 1 0 0.188198 -2.552369 -1.402542 14 1 0 1.001409 -1.050227 -1.963958 15 6 0 0.176352 1.473222 -1.404508 16 1 0 1.001104 1.052315 -1.963172 17 1 0 0.187406 2.553814 -1.400735 18 8 0 1.543785 -0.001201 1.957488 19 8 0 3.147005 -0.000113 -0.143549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468705 2.874892 2.438220 1.458203 0.000000 6 C 1.473018 2.527202 2.833080 2.438220 1.346740 7 H 3.499713 2.187611 1.090302 2.129747 3.441861 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470436 3.962714 3.393932 2.184335 1.089297 10 H 2.187611 3.499712 3.923286 3.441860 2.129747 11 S 3.183587 3.183515 4.171678 4.900243 4.900297 12 C 2.488072 1.344226 2.441135 3.674500 4.218573 13 H 3.488061 2.136852 2.699166 4.041296 4.876262 14 H 2.782372 2.147556 3.455436 4.605229 4.926873 15 C 1.344226 2.488071 3.781872 4.218574 3.674501 16 H 2.147550 2.782362 4.230445 4.926867 4.605224 17 H 2.136851 3.488059 4.663874 4.876262 4.041297 18 O 3.689317 3.688928 4.250683 4.714727 4.715036 19 O 4.054080 4.053762 5.233147 6.103452 6.103665 6 7 8 9 10 6 C 0.000000 7 H 3.923286 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134037 4.305730 2.458336 0.000000 10 H 1.090301 5.013418 4.305730 2.492918 0.000000 11 S 4.171797 4.642178 5.811300 5.811379 4.642372 12 C 3.781873 2.636975 4.572724 5.305620 4.660274 13 H 4.663875 2.433837 4.761742 5.935226 5.614535 14 H 4.230454 3.718073 5.564482 6.011009 4.936096 15 C 2.441135 4.660274 5.305620 4.572724 2.636975 16 H 3.455433 4.936086 6.011003 5.564478 3.718073 17 H 2.699167 5.614534 5.935226 4.761743 2.433839 18 O 4.251344 4.714847 5.470618 5.471071 4.715909 19 O 5.233626 5.611582 7.052043 7.052355 5.612378 11 12 13 14 15 11 S 0.000000 12 C 3.075780 0.000000 13 H 3.708958 1.080656 0.000000 14 H 2.949541 1.081428 1.798035 0.000000 15 C 3.075906 2.945000 4.025609 2.713209 0.000000 16 H 2.949594 2.713198 3.737495 2.102543 1.081427 17 H 3.709150 4.025608 5.106184 3.737504 1.080655 18 O 1.403962 3.916799 4.431239 4.095408 3.917501 19 O 1.406116 3.546908 4.105315 3.003367 3.547607 16 17 18 19 16 H 0.000000 17 H 1.798038 0.000000 18 O 4.095849 4.432328 0.000000 19 O 3.003918 4.106372 2.642853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6326287 0.6210107 0.6171427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7572142528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.108015274719E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 -0.000323928 0.000005313 -0.000452304 2 6 -0.000323708 -0.000004816 -0.000452029 3 6 -0.000151284 0.000011120 -0.000164185 4 6 0.000081813 -0.000009165 0.000169036 5 6 0.000081710 0.000009088 0.000169001 6 6 -0.000151563 -0.000010932 -0.000164348 7 1 -0.000014959 0.000001364 -0.000018646 8 1 0.000025998 0.000001865 0.000032709 9 1 0.000025989 -0.000001885 0.000032707 10 1 -0.000014996 -0.000001347 -0.000018665 11 16 0.000756954 0.000003475 0.001366999 12 6 -0.000472028 0.000018543 -0.000693732 13 1 -0.000040893 0.000002177 -0.000065738 14 1 -0.000046178 0.000004107 -0.000066953 15 6 -0.000472728 -0.000017867 -0.000694548 16 1 -0.000046245 -0.000004040 -0.000067039 17 1 -0.000040977 -0.000002121 -0.000065835 18 8 0.001000857 -0.000002778 0.000855061 19 8 0.000126166 -0.000002103 0.000298510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366999 RMS 0.000337938 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 = 0.004436231 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.08695 # 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 -0.787875 0.744602 -0.814863 2 6 0 -0.787635 -0.743869 -0.815379 3 6 0 -1.893068 -1.416607 -0.111633 4 6 0 -2.877778 -0.729536 0.498262 5 6 0 -2.878018 0.728684 0.498759 6 6 0 -1.893533 1.416495 -0.110663 7 1 0 -1.876390 -2.506775 -0.113661 8 1 0 -3.697445 -1.229892 1.012410 9 1 0 -3.697853 1.228418 1.013244 10 1 0 -1.877218 2.506669 -0.111952 11 16 0 1.969981 0.000168 0.626883 12 6 0 0.168840 -1.471549 -1.417398 13 1 0 0.179998 -2.552094 -1.415723 14 1 0 0.992275 -1.049203 -1.976880 15 6 0 0.168375 1.473006 -1.416362 16 1 0 0.991956 1.051305 -1.976112 17 1 0 0.179187 2.553552 -1.413938 18 8 0 1.556529 -0.001239 1.968629 19 8 0 3.148612 -0.000141 -0.139910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527214 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468715 2.874904 2.438232 1.458220 0.000000 6 C 1.473030 2.527214 2.833102 2.438233 1.346734 7 H 3.499715 2.187609 1.090297 2.129743 3.441876 8 H 3.962720 3.470451 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187608 3.499714 3.923308 3.441875 2.129742 11 S 3.199778 3.199711 4.180407 4.904057 4.904105 12 C 2.487906 1.344168 2.441210 3.674537 4.218534 13 H 3.487982 2.136914 2.699553 4.041664 4.876495 14 H 2.781538 2.147182 3.455335 4.604978 4.926342 15 C 1.344168 2.487905 3.781763 4.218534 3.674537 16 H 2.147176 2.781528 4.229685 4.926334 4.604973 17 H 2.136913 3.487980 4.663947 4.876496 4.041665 18 O 3.714880 3.714472 4.269716 4.728158 4.728479 19 O 4.062774 4.062442 5.236957 6.103824 6.104045 6 7 8 9 10 6 C 0.000000 7 H 3.923309 0.000000 8 H 3.393930 2.492931 0.000000 9 H 2.134037 4.305730 2.458310 0.000000 10 H 1.090297 5.013444 4.305730 2.492931 0.000000 11 S 4.180513 4.650563 5.812176 5.812246 4.650738 12 C 3.781763 2.637118 4.572803 5.305578 4.660124 13 H 4.663948 2.434369 4.762207 5.935476 5.614538 14 H 4.229695 3.718244 5.564349 6.010466 4.935197 15 C 2.441210 4.660124 5.305578 4.572803 2.637119 16 H 3.455331 4.935187 6.010459 5.564345 3.718244 17 H 2.699554 5.614537 5.935477 4.762209 2.434371 18 O 4.270404 4.732713 5.479798 5.480268 4.733818 19 O 5.237456 5.615563 7.050435 7.050759 5.616391 11 12 13 14 15 11 S 0.000000 12 C 3.096634 0.000000 13 H 3.726972 1.080604 0.000000 14 H 2.972653 1.081407 1.798158 0.000000 15 C 3.096754 2.944555 4.025117 2.711924 0.000000 16 H 2.972710 2.711913 3.736013 2.100508 1.081406 17 H 3.727152 4.025115 5.105646 3.736022 1.080603 18 O 1.404004 3.943687 4.455955 4.121122 3.944430 19 O 1.406110 3.560346 4.117382 3.020725 3.561082 16 17 18 19 16 H 0.000000 17 H 1.798161 0.000000 18 O 4.121598 4.457104 0.000000 19 O 3.021314 4.118492 2.642095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6220416 0.6180153 0.6157288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4554937634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000339 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) = -0.109525256296E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-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 -0.000305387 0.000005342 -0.000423354 2 6 -0.000305169 -0.000004858 -0.000423079 3 6 -0.000142049 0.000010780 -0.000153381 4 6 0.000072512 -0.000008482 0.000149334 5 6 0.000072409 0.000008421 0.000149287 6 6 -0.000142319 -0.000010602 -0.000153546 7 1 -0.000013853 0.000001284 -0.000017048 8 1 0.000023914 0.000001757 0.000029360 9 1 0.000023901 -0.000001778 0.000029356 10 1 -0.000013894 -0.000001269 -0.000017068 11 16 0.000725846 0.000003695 0.001302601 12 6 -0.000448059 0.000016125 -0.000650196 13 1 -0.000038758 0.000001837 -0.000061069 14 1 -0.000044450 0.000003353 -0.000063678 15 6 -0.000448809 -0.000015481 -0.000651069 16 1 -0.000044521 -0.000003286 -0.000063766 17 1 -0.000038856 -0.000001785 -0.000061179 18 8 0.000960288 -0.000002872 0.000809947 19 8 0.000107255 -0.000002182 0.000268548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302601 RMS 0.000320331 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 = 0.004475656 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.33136 # 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 -0.793303 0.744604 -0.822444 2 6 0 -0.793059 -0.743862 -0.822955 3 6 0 -1.895457 -1.416612 -0.114451 4 6 0 -2.876714 -0.729544 0.500974 5 6 0 -2.876956 0.728690 0.501471 6 6 0 -1.895927 1.416504 -0.113485 7 1 0 -1.879234 -2.506781 -0.117288 8 1 0 -3.693719 -1.229883 1.019347 9 1 0 -3.694129 1.228404 1.020181 10 1 0 -1.880070 2.506679 -0.115584 11 16 0 1.974899 0.000194 0.635589 12 6 0 0.160848 -1.471351 -1.429146 13 1 0 0.171779 -2.551851 -1.428687 14 1 0 0.983016 -1.048289 -1.989911 15 6 0 0.160370 1.472821 -1.428127 16 1 0 0.982682 1.050404 -1.989165 17 1 0 0.170948 2.553322 -1.426926 18 8 0 1.569457 -0.001279 1.979815 19 8 0 3.150082 -0.000172 -0.136463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527222 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468726 2.874916 2.438242 1.458234 0.000000 6 C 1.473041 2.527221 2.833116 2.438242 1.346728 7 H 3.499713 2.187607 1.090293 2.129738 3.441887 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184331 1.089287 10 H 2.187606 3.499712 3.923321 3.441886 2.129738 11 S 3.216046 3.215985 4.189219 4.908033 4.908074 12 C 2.487760 1.344116 2.441273 3.674565 4.218497 13 H 3.487912 2.136972 2.699898 4.041993 4.876705 14 H 2.780783 2.146835 3.455230 4.604739 4.925852 15 C 1.344115 2.487759 3.781665 4.218498 3.674565 16 H 2.146829 2.780772 4.228996 4.925845 4.604733 17 H 2.136971 3.487910 4.664011 4.876705 4.041994 18 O 3.740539 3.740111 4.288910 4.741917 4.742251 19 O 4.071308 4.070959 5.240635 6.104144 6.104374 6 7 8 9 10 6 C 0.000000 7 H 3.923322 0.000000 8 H 3.393925 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090292 5.013460 4.305727 2.492942 0.000000 11 S 4.189312 4.658980 5.813226 5.813286 4.659132 12 C 3.781666 2.637238 4.572867 5.305538 4.659991 13 H 4.664012 2.434842 4.762620 5.935700 5.614539 14 H 4.229006 3.718386 5.564212 6.009964 4.934385 15 C 2.441273 4.659991 5.305539 4.572868 2.637239 16 H 3.455227 4.934375 6.009957 5.564208 3.718385 17 H 2.699899 5.614539 5.935701 4.762622 2.434845 18 O 4.289627 4.750668 5.489352 5.489842 4.751820 19 O 5.241155 5.619384 7.048808 7.049146 5.620246 11 12 13 14 15 11 S 0.000000 12 C 3.117589 0.000000 13 H 3.745052 1.080556 0.000000 14 H 2.996064 1.081387 1.798270 0.000000 15 C 3.117703 2.944172 4.024688 2.710782 0.000000 16 H 2.996126 2.710771 3.734695 2.098693 1.081386 17 H 3.745220 4.024687 5.105174 3.734704 1.080554 18 O 1.404040 3.970681 4.480715 4.147152 3.971469 19 O 1.406101 3.573642 4.129310 3.038091 3.574420 16 17 18 19 16 H 0.000000 17 H 1.798273 0.000000 18 O 4.147667 4.481931 0.000000 19 O 3.038723 4.130480 2.641403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6116249 0.6150194 0.6142826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1549536865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000344 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) = -0.110954867519E-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=2.54D-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 -0.000288934 0.000005374 -0.000397719 2 6 -0.000288701 -0.000004902 -0.000397407 3 6 -0.000133980 0.000010403 -0.000144028 4 6 0.000064132 -0.000007871 0.000132166 5 6 0.000064029 0.000007816 0.000132122 6 6 -0.000134265 -0.000010228 -0.000144203 7 1 -0.000012882 0.000001207 -0.000015659 8 1 0.000022028 0.000001661 0.000026438 9 1 0.000022019 -0.000001678 0.000026436 10 1 -0.000012919 -0.000001192 -0.000015679 11 16 0.000698315 0.000003945 0.001244759 12 6 -0.000426747 0.000014227 -0.000611649 13 1 -0.000036856 0.000001561 -0.000056975 14 1 -0.000042899 0.000002736 -0.000060643 15 6 -0.000427538 -0.000013615 -0.000612559 16 1 -0.000042977 -0.000002674 -0.000060735 17 1 -0.000036952 -0.000001514 -0.000057086 18 8 0.000924364 -0.000002980 0.000769439 19 8 0.000090764 -0.000002278 0.000242981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244759 RMS 0.000304728 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 = 0.004508788 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.57577 # 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 -0.798725 0.744604 -0.829949 2 6 0 -0.798475 -0.743854 -0.830455 3 6 0 -1.897841 -1.416614 -0.117240 4 6 0 -2.875734 -0.729551 0.503511 5 6 0 -2.875978 0.728696 0.504007 6 6 0 -1.898316 1.416509 -0.116277 7 1 0 -1.882032 -2.506783 -0.120802 8 1 0 -3.690129 -1.229875 1.025978 9 1 0 -3.690542 1.228390 1.026813 10 1 0 -1.882877 2.506685 -0.119103 11 16 0 1.979880 0.000224 0.644354 12 6 0 0.152834 -1.471181 -1.440802 13 1 0 0.163546 -2.551637 -1.441446 14 1 0 0.973642 -1.047472 -2.003033 15 6 0 0.152341 1.472662 -1.439802 16 1 0 0.973291 1.049601 -2.002310 17 1 0 0.162692 2.553121 -1.439712 18 8 0 1.582567 -0.001324 1.991038 19 8 0 3.151421 -0.000206 -0.133192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527226 1.473054 0.000000 4 C 2.874928 2.468739 1.346722 0.000000 5 C 2.468738 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527226 2.833124 2.438249 1.346723 7 H 3.499708 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393918 2.184329 1.089282 10 H 2.187605 3.499707 3.923328 3.441894 2.129732 11 S 3.232385 3.232332 4.198115 4.912168 4.912201 12 C 2.487631 1.344067 2.441324 3.674587 4.218464 13 H 3.487850 2.137025 2.700207 4.042286 4.876892 14 H 2.780098 2.146514 3.455126 4.604512 4.925403 15 C 1.344067 2.487629 3.781578 4.218465 3.674587 16 H 2.146508 2.780086 4.228369 4.925394 4.604506 17 H 2.137024 3.487848 4.664068 4.876893 4.042287 18 O 3.766288 3.765838 4.308262 4.755996 4.756345 19 O 4.079690 4.079322 5.244189 6.104419 6.104659 6 7 8 9 10 6 C 0.000000 7 H 3.923329 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134038 4.305722 2.458265 0.000000 10 H 1.090288 5.013468 4.305722 2.492952 0.000000 11 S 4.198193 4.667431 5.814445 5.814495 4.667558 12 C 3.781579 2.637338 4.572920 5.305501 4.659873 13 H 4.664069 2.435263 4.762988 5.935900 5.614540 14 H 4.228380 3.718502 5.564076 6.009503 4.933652 15 C 2.441325 4.659873 5.305502 4.572921 2.637340 16 H 3.455122 4.933640 6.009494 5.564071 3.718502 17 H 2.700208 5.614539 5.935901 4.762990 2.435266 18 O 4.309011 4.768715 5.499272 5.499782 4.769917 19 O 5.244732 5.623054 7.047168 7.047519 5.623954 11 12 13 14 15 11 S 0.000000 12 C 3.138631 0.000000 13 H 3.763193 1.080510 0.000000 14 H 3.019741 1.081369 1.798374 0.000000 15 C 3.138738 2.943843 4.024315 2.709768 0.000000 16 H 3.019808 2.709756 3.733520 2.097073 1.081367 17 H 3.763347 4.024314 5.104759 3.733529 1.080508 18 O 1.404072 3.997767 4.505514 4.173466 3.998605 19 O 1.406090 3.586801 4.141102 3.055453 3.587625 16 17 18 19 16 H 0.000000 17 H 1.798377 0.000000 18 O 4.174025 4.506803 0.000000 19 O 3.056132 4.142339 2.640769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6013843 0.6128057 0.6120219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8557025725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000348 0.000000 -0.000497 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) = -0.112313338976E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.31D-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 -0.000274419 0.000005401 -0.000375102 2 6 -0.000274184 -0.000004943 -0.000374783 3 6 -0.000126926 0.000010013 -0.000135938 4 6 0.000056667 -0.000007294 0.000117268 5 6 0.000056566 0.000007252 0.000117217 6 6 -0.000127208 -0.000009846 -0.000136120 7 1 -0.000012038 0.000001136 -0.000014470 8 1 0.000020350 0.000001569 0.000023917 9 1 0.000020341 -0.000001586 0.000023916 10 1 -0.000012080 -0.000001121 -0.000014493 11 16 0.000673627 0.000004214 0.001192629 12 6 -0.000407660 0.000012727 -0.000577354 13 1 -0.000035151 0.000001340 -0.000053385 14 1 -0.000041502 0.000002241 -0.000057828 15 6 -0.000408497 -0.000012146 -0.000578314 16 1 -0.000041583 -0.000002179 -0.000057925 17 1 -0.000035255 -0.000001295 -0.000053504 18 8 0.000892534 -0.000003101 0.000732959 19 8 0.000076420 -0.000002382 0.000221309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192629 RMS 0.000290862 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 = 0.004542193 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.82018 # 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 -0.804143 0.744603 -0.837382 2 6 0 -0.803887 -0.743845 -0.837882 3 6 0 -1.900224 -1.416613 -0.120004 4 6 0 -2.874836 -0.729557 0.505883 5 6 0 -2.875082 0.728701 0.506377 6 6 0 -1.900705 1.416512 -0.119045 7 1 0 -1.884791 -2.506781 -0.124216 8 1 0 -3.686669 -1.229867 1.032324 9 1 0 -3.687085 1.228377 1.033158 10 1 0 -1.885646 2.506687 -0.122523 11 16 0 1.984917 0.000258 0.653169 12 6 0 0.144800 -1.471032 -1.452365 13 1 0 0.155304 -2.551447 -1.454008 14 1 0 0.964165 -1.046739 -2.016224 15 6 0 0.144290 1.472527 -1.451385 16 1 0 0.963796 1.048882 -2.015526 17 1 0 0.154425 2.552944 -1.452304 18 8 0 1.595854 -0.001373 2.002290 19 8 0 3.152638 -0.000243 -0.130080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488448 0.000000 3 C 2.527228 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468751 2.874939 2.438252 1.458258 0.000000 6 C 1.473064 2.527227 2.833126 2.438253 1.346718 7 H 3.499701 2.187606 1.090285 2.129727 3.441899 8 H 3.962737 3.470493 2.134038 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184325 1.089277 10 H 2.187605 3.499700 3.923328 3.441898 2.129726 11 S 3.248791 3.248745 4.207093 4.916454 4.916479 12 C 2.487516 1.344023 2.441366 3.674604 4.218434 13 H 3.487794 2.137074 2.700483 4.042549 4.877061 14 H 2.779476 2.146216 3.455023 4.604297 4.924990 15 C 1.344023 2.487515 3.781500 4.218435 3.674605 16 H 2.146209 2.779463 4.227798 4.924981 4.604291 17 H 2.137073 3.487792 4.664117 4.877062 4.042550 18 O 3.792124 3.791648 4.327770 4.770383 4.770748 19 O 4.087932 4.087544 5.247630 6.104653 6.104904 6 7 8 9 10 6 C 0.000000 7 H 3.923329 0.000000 8 H 3.393912 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090284 5.013468 4.305716 2.492961 0.000000 11 S 4.207154 4.675918 5.815828 5.815864 4.676018 12 C 3.781500 2.637422 4.572963 5.305467 4.659768 13 H 4.664118 2.435638 4.763316 5.936078 5.614539 14 H 4.227809 3.718598 5.563941 6.009078 4.932987 15 C 2.441367 4.659768 5.305468 4.572964 2.637424 16 H 3.455019 4.932975 6.009068 5.563936 3.718598 17 H 2.700485 5.614538 5.936079 4.763318 2.435641 18 O 4.328554 4.786856 5.509545 5.510077 4.788114 19 O 5.248199 5.626586 7.045515 7.045882 5.627527 11 12 13 14 15 11 S 0.000000 12 C 3.159747 0.000000 13 H 3.781385 1.080467 0.000000 14 H 3.043648 1.081351 1.798469 0.000000 15 C 3.159847 2.943559 4.023990 2.708863 0.000000 16 H 3.043720 2.708851 3.732470 2.095621 1.081350 17 H 3.781524 4.023988 5.104392 3.732479 1.080465 18 O 1.404102 4.024935 4.530349 4.200033 4.025828 19 O 1.406077 3.599827 4.152763 3.072801 3.600703 16 17 18 19 16 H 0.000000 17 H 1.798472 0.000000 18 O 4.200640 4.531718 0.000000 19 O 3.073533 4.154073 2.640186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5913244 0.6112955 0.6090263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5578490025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000353 0.000000 -0.000498 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) = -0.113608647935E-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=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261564 0.000005414 -0.000355109 2 6 -0.000261319 -0.000004966 -0.000354770 3 6 -0.000120817 0.000009640 -0.000128965 4 6 0.000050134 -0.000006811 0.000104372 5 6 0.000050036 0.000006777 0.000104321 6 6 -0.000121106 -0.000009479 -0.000129160 7 1 -0.000011313 0.000001073 -0.000013467 8 1 0.000018867 0.000001487 0.000021731 9 1 0.000018859 -0.000001501 0.000021729 10 1 -0.000011354 -0.000001059 -0.000013490 11 16 0.000651179 0.000004513 0.001145421 12 6 -0.000390507 0.000011547 -0.000546760 13 1 -0.000033615 0.000001162 -0.000050208 14 1 -0.000040224 0.000001836 -0.000055211 15 6 -0.000391387 -0.000010994 -0.000547764 16 1 -0.000040311 -0.000001777 -0.000055312 17 1 -0.000033725 -0.000001119 -0.000050333 18 8 0.000864245 -0.000003241 0.000699934 19 8 0.000063922 -0.000002499 0.000203039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145421 RMS 0.000278481 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 = 0.004591127 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.06459 # 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 -0.809557 0.744601 -0.844748 2 6 0 -0.809295 -0.743834 -0.845241 3 6 0 -1.902608 -1.416610 -0.122748 4 6 0 -2.874015 -0.729562 0.508101 5 6 0 -2.874264 0.728705 0.508594 6 6 0 -1.903095 1.416512 -0.121794 7 1 0 -1.887518 -2.506777 -0.127545 8 1 0 -3.683331 -1.229860 1.038404 9 1 0 -3.683750 1.228366 1.039239 10 1 0 -1.888383 2.506686 -0.125858 11 16 0 1.990005 0.000295 0.662028 12 6 0 0.136750 -1.470903 -1.463835 13 1 0 0.147058 -2.551278 -1.466383 14 1 0 0.954598 -1.046080 -2.029464 15 6 0 0.136222 1.472410 -1.462877 16 1 0 0.954208 1.048237 -2.028793 17 1 0 0.146151 2.552788 -1.464712 18 8 0 1.609315 -0.001426 2.013564 19 8 0 3.153741 -0.000284 -0.127108 --------------------------------------------------------------------- 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 2.468766 1.346713 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833123 2.438255 1.346714 7 H 3.499690 2.187605 1.090282 2.129721 3.441901 8 H 3.962743 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393903 2.184322 1.089271 10 H 2.187604 3.499689 3.923323 3.441900 2.129720 11 S 3.265258 3.265221 4.216151 4.920881 4.920897 12 C 2.487413 1.343982 2.441401 3.674618 4.218407 13 H 3.487744 2.137119 2.700732 4.042785 4.877213 14 H 2.778909 2.145939 3.454921 4.604095 4.924610 15 C 1.343983 2.487411 3.781429 4.218407 3.674619 16 H 2.145932 2.778896 4.227277 4.924600 4.604088 17 H 2.137118 3.487741 4.664161 4.877214 4.042786 18 O 3.818042 3.817540 4.347433 4.785065 4.785447 19 O 4.096046 4.095636 5.250967 6.104848 6.105111 6 7 8 9 10 6 C 0.000000 7 H 3.923324 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 S 4.216192 4.684444 5.817360 5.817383 4.684512 12 C 3.781429 2.637492 4.572999 5.305436 4.659674 13 H 4.664162 2.435973 4.763610 5.936239 5.614537 14 H 4.227289 3.718676 5.563809 6.008686 4.932383 15 C 2.441402 4.659674 5.305436 4.573000 2.637494 16 H 3.454917 4.932370 6.008676 5.563804 3.718677 17 H 2.700733 5.614536 5.936240 4.763613 2.435977 18 O 4.348255 4.805098 5.520153 5.520710 4.806417 19 O 5.251564 5.629991 7.043850 7.044234 5.630978 11 12 13 14 15 11 S 0.000000 12 C 3.180922 0.000000 13 H 3.799620 1.080427 0.000000 14 H 3.067751 1.081335 1.798556 0.000000 15 C 3.181014 2.943313 4.023703 2.708052 0.000000 16 H 3.067829 2.708040 3.731529 2.094317 1.081334 17 H 3.799741 4.023701 5.104066 3.731538 1.080425 18 O 1.404129 4.052174 4.555213 4.226823 4.053127 19 O 1.406064 3.612726 4.164297 3.090125 3.613658 16 17 18 19 16 H 0.000000 17 H 1.798559 0.000000 18 O 4.227483 4.556672 0.000000 19 O 3.090914 4.165687 2.639646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5814482 0.6097539 0.6060320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2614986707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000357 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) = -0.114847582021E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250167 0.000005413 -0.000337375 2 6 -0.000249907 -0.000004969 -0.000337018 3 6 -0.000115494 0.000009283 -0.000122971 4 6 0.000044460 -0.000006367 0.000093223 5 6 0.000044362 0.000006339 0.000093167 6 6 -0.000115784 -0.000009130 -0.000123179 7 1 -0.000010692 0.000001017 -0.000012614 8 1 0.000017568 0.000001412 0.000019836 9 1 0.000017560 -0.000001425 0.000019836 10 1 -0.000010733 -0.000001006 -0.000012638 11 16 0.000630496 0.000004829 0.001102428 12 6 -0.000374957 0.000010611 -0.000519292 13 1 -0.000032219 0.000001017 -0.000047385 14 1 -0.000039043 0.000001507 -0.000052769 15 6 -0.000375882 -0.000010087 -0.000520343 16 1 -0.000039136 -0.000001450 -0.000052873 17 1 -0.000032335 -0.000000978 -0.000047516 18 8 0.000838913 -0.000003392 0.000669839 19 8 0.000052989 -0.000002624 0.000187644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102428 RMS 0.000267352 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 47 Maximum DWI gradient std dev = 0.004655213 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.30900 # 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 -0.814971 0.744598 -0.852052 2 6 0 -0.814702 -0.743823 -0.852537 3 6 0 -1.904996 -1.416605 -0.125480 4 6 0 -2.873265 -0.729567 0.510177 5 6 0 -2.873516 0.728709 0.510670 6 6 0 -1.905489 1.416511 -0.124530 7 1 0 -1.890219 -2.506770 -0.130804 8 1 0 -3.680104 -1.229853 1.044242 9 1 0 -3.680526 1.228354 1.045076 10 1 0 -1.891095 2.506683 -0.129124 11 16 0 1.995138 0.000337 0.670923 12 6 0 0.128689 -1.470789 -1.475210 13 1 0 0.138811 -2.551126 -1.478579 14 1 0 0.944953 -1.045485 -2.042734 15 6 0 0.128142 1.472308 -1.474277 16 1 0 0.944540 1.047656 -2.042094 17 1 0 0.137875 2.552648 -1.476944 18 8 0 1.622947 -0.001484 2.024852 19 8 0 3.154735 -0.000329 -0.124260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527223 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468779 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833116 2.438256 1.346710 7 H 3.499678 2.187605 1.090278 2.129715 3.441901 8 H 3.962748 3.470522 2.134042 1.089266 2.184318 9 H 3.470521 3.962747 3.393894 2.184317 1.089266 10 H 2.187604 3.499677 3.923314 3.441901 2.129714 11 S 3.281782 3.281754 4.225284 4.925439 4.925445 12 C 2.487319 1.343945 2.441430 3.674630 4.218382 13 H 3.487697 2.137162 2.700956 4.042998 4.877350 14 H 2.778390 2.145683 3.454823 4.603906 4.924261 15 C 1.343945 2.487318 3.781365 4.218383 3.674630 16 H 2.145676 2.778377 4.226801 4.924251 4.603899 17 H 2.137160 3.487694 4.664198 4.877351 4.042999 18 O 3.844042 3.843510 4.367250 4.800027 4.800428 19 O 4.104043 4.103609 5.254209 6.105005 6.105280 6 7 8 9 10 6 C 0.000000 7 H 3.923315 0.000000 8 H 3.393896 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090277 5.013453 4.305699 2.492977 0.000000 11 S 4.225303 4.693011 5.819030 5.819036 4.693043 12 C 3.781364 2.637551 4.573029 5.305406 4.659588 13 H 4.664199 2.436274 4.763874 5.936383 5.614533 14 H 4.226813 3.718741 5.563683 6.008325 4.931832 15 C 2.441431 4.659588 5.305408 4.573030 2.637553 16 H 3.454819 4.931818 6.008315 5.563677 3.718741 17 H 2.700957 5.614532 5.936384 4.763877 2.436278 18 O 4.368113 4.823447 5.531079 5.531662 4.824832 19 O 5.254837 5.633281 7.042170 7.042571 5.634318 11 12 13 14 15 11 S 0.000000 12 C 3.202145 0.000000 13 H 3.817889 1.080390 0.000000 14 H 3.092017 1.081320 1.798636 0.000000 15 C 3.202227 2.943097 4.023450 2.707324 0.000000 16 H 3.092102 2.707311 3.730681 2.093141 1.081319 17 H 3.817991 4.023448 5.103774 3.730691 1.080388 18 O 1.404156 4.079472 4.580105 4.253807 4.080492 19 O 1.406052 3.625503 4.175709 3.107416 3.626496 16 17 18 19 16 H 0.000000 17 H 1.798639 0.000000 18 O 4.254525 4.581660 0.000000 19 O 3.108267 4.177188 2.639140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5717576 0.6081817 0.6030404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667525249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116035825015E-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=6.38D-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= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239956 0.000005397 -0.000321543 2 6 -0.000239703 -0.000004967 -0.000321172 3 6 -0.000110839 0.000008960 -0.000117767 4 6 0.000039569 -0.000006004 0.000083543 5 6 0.000039471 0.000005985 0.000083479 6 6 -0.000111140 -0.000008810 -0.000117982 7 1 -0.000010155 0.000000970 -0.000011890 8 1 0.000016432 0.000001348 0.000018188 9 1 0.000016422 -0.000001361 0.000018182 10 1 -0.000010199 -0.000000958 -0.000011918 11 16 0.000611204 0.000005186 0.001063013 12 6 -0.000360737 0.000009867 -0.000494450 13 1 -0.000030940 0.000000901 -0.000044858 14 1 -0.000037936 0.000001243 -0.000050479 15 6 -0.000361714 -0.000009369 -0.000495551 16 1 -0.000038034 -0.000001190 -0.000050589 17 1 -0.000031060 -0.000000864 -0.000044995 18 8 0.000815979 -0.000003566 0.000642179 19 8 0.000043335 -0.000002768 0.000174613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063013 RMS 0.000257260 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 = 0.004740647 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.55341 # 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 -0.820387 0.744594 -0.859299 2 6 0 -0.820110 -0.743811 -0.859776 3 6 0 -1.907390 -1.416598 -0.128204 4 6 0 -2.872581 -0.729571 0.512124 5 6 0 -2.872835 0.728712 0.512615 6 6 0 -1.907891 1.416508 -0.127259 7 1 0 -1.892902 -2.506761 -0.134008 8 1 0 -3.676978 -1.229847 1.049858 9 1 0 -3.677403 1.228344 1.050692 10 1 0 -1.893789 2.506678 -0.132335 11 16 0 2.000310 0.000384 0.679850 12 6 0 0.120620 -1.470687 -1.486493 13 1 0 0.130569 -2.550988 -1.490607 14 1 0 0.935241 -1.044944 -2.056018 15 6 0 0.120051 1.472219 -1.485587 16 1 0 0.934803 1.047130 -2.055410 17 1 0 0.129600 2.552523 -1.489011 18 8 0 1.636744 -0.001548 2.036148 19 8 0 3.155627 -0.000378 -0.121519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874972 2.468795 1.346706 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527217 2.833106 2.438255 1.346707 7 H 3.499664 2.187605 1.090275 2.129709 3.441899 8 H 3.962753 3.470537 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393885 2.184313 1.089261 10 H 2.187604 3.499662 3.923302 3.441899 2.129708 11 S 3.298357 3.298340 4.234491 4.930115 4.930108 12 C 2.487234 1.343911 2.441455 3.674639 4.218360 13 H 3.487653 2.137201 2.701159 4.043191 4.877475 14 H 2.777915 2.145445 3.454728 4.603729 4.923938 15 C 1.343911 2.487233 3.781305 4.218361 3.674640 16 H 2.145437 2.777900 4.226362 4.923928 4.603721 17 H 2.137199 3.487650 4.664231 4.877476 4.043193 18 O 3.870121 3.869556 4.387217 4.815255 4.815676 19 O 4.111932 4.111472 5.257363 6.105122 6.105411 6 7 8 9 10 6 C 0.000000 7 H 3.923303 0.000000 8 H 3.393887 2.492984 0.000000 9 H 2.134045 4.305690 2.458191 0.000000 10 H 1.090274 5.013440 4.305690 2.492984 0.000000 11 S 4.234486 4.701621 5.820822 5.820811 4.701613 12 C 3.781305 2.637601 4.573055 5.305380 4.659509 13 H 4.664231 2.436545 4.764114 5.936514 5.614527 14 H 4.226376 3.718794 5.563561 6.007992 4.931327 15 C 2.441456 4.659509 5.305381 4.573056 2.637603 16 H 3.454724 4.931313 6.007981 5.563556 3.718795 17 H 2.701161 5.614527 5.936515 4.764117 2.436550 18 O 4.388126 4.841908 5.542303 5.542916 4.843365 19 O 5.258024 5.636467 7.040469 7.040890 5.637558 11 12 13 14 15 11 S 0.000000 12 C 3.223403 0.000000 13 H 3.836185 1.080355 0.000000 14 H 3.116418 1.081306 1.798709 0.000000 15 C 3.223475 2.942906 4.023223 2.706665 0.000000 16 H 3.116509 2.706651 3.729912 2.092074 1.081305 17 H 3.836265 4.023221 5.103511 3.729923 1.080352 18 O 1.404182 4.106823 4.605020 4.280958 4.107915 19 O 1.406040 3.638162 4.187002 3.124663 3.639223 16 17 18 19 16 H 0.000000 17 H 1.798713 0.000000 18 O 4.281740 4.606681 0.000000 19 O 3.125583 4.188577 2.638661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5622535 0.6065797 0.6000528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737086621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000364 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) = -0.117178038636E-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=6.39D-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=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230745 0.000005361 -0.000307282 2 6 -0.000230483 -0.000004947 -0.000306877 3 6 -0.000106703 0.000008666 -0.000113213 4 6 0.000035351 -0.000005680 0.000075093 5 6 0.000035251 0.000005667 0.000075032 6 6 -0.000107018 -0.000008518 -0.000113448 7 1 -0.000009689 0.000000930 -0.000011275 8 1 0.000015436 0.000001290 0.000016738 9 1 0.000015429 -0.000001301 0.000016734 10 1 -0.000009733 -0.000000916 -0.000011303 11 16 0.000592964 0.000005563 0.001026559 12 6 -0.000347591 0.000009274 -0.000471783 13 1 -0.000029752 0.000000808 -0.000042571 14 1 -0.000036885 0.000001027 -0.000048327 15 6 -0.000348615 -0.000008800 -0.000472930 16 1 -0.000036988 -0.000000977 -0.000048440 17 1 -0.000029879 -0.000000772 -0.000042714 18 8 0.000794941 -0.000003752 0.000616513 19 8 0.000034710 -0.000002922 0.000163495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026559 RMS 0.000248010 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 = 0.004846693 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.79783 # 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 -0.825805 0.744589 -0.866495 2 6 0 -0.825520 -0.743798 -0.866964 3 6 0 -1.909793 -1.416589 -0.130926 4 6 0 -2.871955 -0.729574 0.513951 5 6 0 -2.872212 0.728714 0.514440 6 6 0 -1.910301 1.416503 -0.129986 7 1 0 -1.895573 -2.506751 -0.137168 8 1 0 -3.673941 -1.229842 1.055271 9 1 0 -3.674370 1.228334 1.056105 10 1 0 -1.896472 2.506672 -0.135504 11 16 0 2.005515 0.000436 0.688804 12 6 0 0.112547 -1.470595 -1.497683 13 1 0 0.122335 -2.550862 -1.502473 14 1 0 0.925474 -1.044450 -2.069300 15 6 0 0.111954 1.472139 -1.496806 16 1 0 0.925009 1.046650 -2.068727 17 1 0 0.121331 2.552410 -1.500920 18 8 0 1.650705 -0.001618 2.047446 19 8 0 3.156420 -0.000432 -0.118872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473109 0.000000 4 C 2.874982 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 H 3.499648 2.187605 1.090272 2.129703 3.441896 8 H 3.962757 3.470552 2.134047 1.089255 2.184310 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187604 3.499646 3.923287 3.441896 2.129702 11 S 3.314980 3.314975 4.243767 4.934897 4.934877 12 C 2.487155 1.343879 2.441476 3.674648 4.218339 13 H 3.487611 2.137237 2.701344 4.043368 4.877588 14 H 2.777476 2.145223 3.454637 4.603563 4.923641 15 C 1.343880 2.487154 3.781249 4.218341 3.674649 16 H 2.145215 2.777461 4.225958 4.923629 4.603555 17 H 2.137236 3.487608 4.664258 4.877590 4.043370 18 O 3.896278 3.895678 4.407334 4.830733 4.831177 19 O 4.119722 4.119233 5.260434 6.105196 6.105501 6 7 8 9 10 6 C 0.000000 7 H 3.923288 0.000000 8 H 3.393877 2.492991 0.000000 9 H 2.134047 4.305679 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492990 0.000000 11 S 4.243734 4.710276 5.822723 5.822692 4.710224 12 C 3.781249 2.637644 4.573077 5.305355 4.659436 13 H 4.664259 2.436792 4.764333 5.936633 5.614520 14 H 4.225972 3.718839 5.563446 6.007683 4.930863 15 C 2.441477 4.659436 5.305356 4.573079 2.637647 16 H 3.454633 4.930847 6.007671 5.563440 3.718839 17 H 2.701346 5.614519 5.936635 4.764336 2.436797 18 O 4.408293 4.860484 5.553809 5.554454 4.862022 19 O 5.261130 5.639556 7.038742 7.039185 5.640706 11 12 13 14 15 11 S 0.000000 12 C 3.244686 0.000000 13 H 3.854502 1.080322 0.000000 14 H 3.140925 1.081293 1.798778 0.000000 15 C 3.244745 2.942734 4.023018 2.706064 0.000000 16 H 3.141024 2.706050 3.729211 2.091100 1.081291 17 H 3.854557 4.023016 5.103272 3.729222 1.080319 18 O 1.404209 4.134219 4.629955 4.308254 4.135389 19 O 1.406031 3.650707 4.198180 3.141856 3.651840 16 17 18 19 16 H 0.000000 17 H 1.798782 0.000000 18 O 4.309104 4.631733 0.000000 19 O 3.142850 4.199860 2.638203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5529358 0.6049489 0.5970702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3824576960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.118277980771E-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=6.40D-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=1.16D-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 -0.000222296 0.000005334 -0.000294258 2 6 -0.000222020 -0.000004921 -0.000293848 3 6 -0.000103009 0.000008393 -0.000109167 4 6 0.000031725 -0.000005414 0.000067662 5 6 0.000031629 0.000005406 0.000067585 6 6 -0.000103327 -0.000008252 -0.000109416 7 1 -0.000009284 0.000000894 -0.000010746 8 1 0.000014561 0.000001240 0.000015453 9 1 0.000014553 -0.000001249 0.000015448 10 1 -0.000009329 -0.000000884 -0.000010776 11 16 0.000575491 0.000005970 0.000992512 12 6 -0.000335299 0.000008795 -0.000450878 13 1 -0.000028643 0.000000734 -0.000040493 14 1 -0.000035866 0.000000851 -0.000046279 15 6 -0.000336376 -0.000008350 -0.000452086 16 1 -0.000035974 -0.000000803 -0.000046397 17 1 -0.000028777 -0.000000700 -0.000040642 18 8 0.000775361 -0.000003954 0.000592427 19 8 0.000026879 -0.000003090 0.000153899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992512 RMS 0.000239430 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 = 0.004975658 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.04224 # 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 -0.831227 0.744584 -0.873645 2 6 0 -0.830934 -0.743784 -0.874103 3 6 0 -1.912206 -1.416580 -0.133649 4 6 0 -2.871383 -0.729577 0.515667 5 6 0 -2.871643 0.728716 0.516155 6 6 0 -1.912722 1.416498 -0.132716 7 1 0 -1.898236 -2.506739 -0.140296 8 1 0 -3.670985 -1.229836 1.060500 9 1 0 -3.671417 1.228324 1.061333 10 1 0 -1.899148 2.506665 -0.138642 11 16 0 2.010748 0.000494 0.697780 12 6 0 0.104473 -1.470511 -1.508782 13 1 0 0.114112 -2.550745 -1.514187 14 1 0 0.915661 -1.043995 -2.082564 15 6 0 0.103854 1.472067 -1.507937 16 1 0 0.915167 1.046209 -2.082029 17 1 0 0.113069 2.552306 -1.512681 18 8 0 1.664825 -0.001694 2.058742 19 8 0 3.157115 -0.000492 -0.116309 --------------------------------------------------------------------- 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 2.468825 1.346701 0.000000 5 C 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438251 1.346702 7 H 3.499630 2.187606 1.090269 2.129697 3.441892 8 H 3.962762 3.470566 2.134050 1.089250 2.184305 9 H 3.470566 3.962761 3.393866 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129696 11 S 3.331646 3.331654 4.253109 4.939774 4.939740 12 C 2.487082 1.343850 2.441494 3.674656 4.218321 13 H 3.487571 2.137271 2.701515 4.043531 4.877693 14 H 2.777070 2.145017 3.454551 4.603408 4.923364 15 C 1.343851 2.487081 3.781197 4.218323 3.674657 16 H 2.145008 2.777053 4.225583 4.923352 4.603399 17 H 2.137269 3.487568 4.664282 4.877695 4.043533 18 O 3.922512 3.921873 4.427599 4.846450 4.846918 19 O 4.127417 4.126896 5.263424 6.105223 6.105545 6 7 8 9 10 6 C 0.000000 7 H 3.923271 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253046 4.718977 5.824720 5.824666 4.718874 12 C 3.781197 2.637682 4.573097 5.305332 4.659367 13 H 4.664283 2.437018 4.764533 5.936742 5.614511 14 H 4.225598 3.718876 5.563336 6.007396 4.930433 15 C 2.441496 4.659368 5.305334 4.573099 2.637684 16 H 3.454546 4.930416 6.007384 5.563330 3.718878 17 H 2.701517 5.614510 5.936744 4.764537 2.437024 18 O 4.428612 4.879182 5.565581 5.566260 4.880806 19 O 5.264160 5.642555 7.036983 7.037449 5.643769 11 12 13 14 15 11 S 0.000000 12 C 3.265985 0.000000 13 H 3.872835 1.080291 0.000000 14 H 3.165515 1.081281 1.798841 0.000000 15 C 3.266031 2.942578 4.022830 2.705512 0.000000 16 H 3.165621 2.705497 3.728567 2.090204 1.081279 17 H 3.872862 4.022827 5.103051 3.728579 1.080288 18 O 1.404238 4.161653 4.654911 4.335672 4.162908 19 O 1.406023 3.663136 4.209243 3.158983 3.664350 16 17 18 19 16 H 0.000000 17 H 1.798845 0.000000 18 O 4.336597 4.656815 0.000000 19 O 3.160059 4.211038 2.637761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5438041 0.6032904 0.5940940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0930862504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000369 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) = -0.119338607725E-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=6.41D-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 -0.000214457 0.000005271 -0.000282244 2 6 -0.000214170 -0.000004866 -0.000281800 3 6 -0.000099632 0.000008147 -0.000105526 4 6 0.000028584 -0.000005179 0.000061055 5 6 0.000028485 0.000005177 0.000060976 6 6 -0.000099958 -0.000008010 -0.000105793 7 1 -0.000008919 0.000000864 -0.000010281 8 1 0.000013785 0.000001197 0.000014305 9 1 0.000013778 -0.000001207 0.000014300 10 1 -0.000008965 -0.000000853 -0.000010313 11 16 0.000558551 0.000006409 0.000960369 12 6 -0.000323626 0.000008400 -0.000431378 13 1 -0.000027596 0.000000672 -0.000038574 14 1 -0.000034869 0.000000708 -0.000044327 15 6 -0.000324755 -0.000007977 -0.000432636 16 1 -0.000034985 -0.000000663 -0.000044449 17 1 -0.000027736 -0.000000641 -0.000038730 18 8 0.000756844 -0.000004178 0.000569569 19 8 0.000019640 -0.000003270 0.000145477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960369 RMS 0.000231368 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 = 0.005125216 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.28665 # 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 -0.836653 0.744578 -0.880751 2 6 0 -0.836351 -0.743769 -0.881199 3 6 0 -1.914630 -1.416570 -0.136377 4 6 0 -2.870859 -0.729579 0.517281 5 6 0 -2.871122 0.728718 0.517768 6 6 0 -1.915154 1.416491 -0.135452 7 1 0 -1.900896 -2.506727 -0.143402 8 1 0 -3.668101 -1.229831 1.065559 9 1 0 -3.668536 1.228315 1.066391 10 1 0 -1.901822 2.506656 -0.141758 11 16 0 2.016002 0.000559 0.706777 12 6 0 0.096400 -1.470432 -1.519790 13 1 0 0.105904 -2.550636 -1.525756 14 1 0 0.905814 -1.043573 -2.095797 15 6 0 0.095754 1.472001 -1.518980 16 1 0 0.905287 1.045802 -2.095303 17 1 0 0.104819 2.552209 -1.524300 18 8 0 1.679104 -0.001778 2.070033 19 8 0 3.157714 -0.000557 -0.113821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468839 2.874999 2.438246 1.458298 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 H 3.499611 2.187606 1.090266 2.129691 3.441887 8 H 3.962765 3.470581 2.134053 1.089245 2.184300 9 H 3.470580 3.962764 3.393856 2.184299 1.089245 10 H 2.187605 3.499610 3.923251 3.441887 2.129690 11 S 3.348351 3.348374 4.262515 4.944737 4.944686 12 C 2.487012 1.343824 2.441511 3.674663 4.218304 13 H 3.487532 2.137303 2.701673 4.043682 4.877790 14 H 2.776691 2.144824 3.454469 4.603263 4.923107 15 C 1.343824 2.487011 3.781148 4.218306 3.674665 16 H 2.144815 2.776674 4.225234 4.923094 4.603254 17 H 2.137301 3.487528 4.664302 4.877791 4.043684 18 O 3.948823 3.948143 4.448011 4.862396 4.862891 19 O 4.135018 4.134463 5.266334 6.105199 6.105539 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393858 2.493003 0.000000 9 H 2.134054 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 S 4.262418 4.727724 5.826801 5.826722 4.727566 12 C 3.781147 2.637716 4.573116 5.305310 4.659302 13 H 4.664303 2.437227 4.764719 5.936842 5.614500 14 H 4.225250 3.718909 5.563233 6.007129 4.930032 15 C 2.441513 4.659303 5.305312 4.573118 2.637719 16 H 3.454464 4.930015 6.007115 5.563226 3.718911 17 H 2.701675 5.614500 5.936844 4.764723 2.437233 18 O 4.449083 4.898005 5.577605 5.578322 4.899724 19 O 5.267114 5.645467 7.035183 7.035675 5.646751 11 12 13 14 15 11 S 0.000000 12 C 3.287292 0.000000 13 H 3.891179 1.080262 0.000000 14 H 3.190165 1.081269 1.798900 0.000000 15 C 3.287323 2.942434 4.022656 2.705001 0.000000 16 H 3.190278 2.704986 3.727970 2.089375 1.081267 17 H 3.891175 4.022653 5.102845 3.727983 1.080259 18 O 1.404269 4.189120 4.679886 4.363193 4.190469 19 O 1.406018 3.675449 4.220191 3.176030 3.676751 16 17 18 19 16 H 0.000000 17 H 1.798904 0.000000 18 O 4.364200 4.681928 0.000000 19 O 3.177195 4.222112 2.637329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5348577 0.6016054 0.5911253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8056753711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000371 0.000000 -0.000498 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) = -0.120362181094E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=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 -0.000207044 0.000005222 -0.000270989 2 6 -0.000206743 -0.000004822 -0.000270518 3 6 -0.000096505 0.000007923 -0.000102192 4 6 0.000025844 -0.000004982 0.000055126 5 6 0.000025747 0.000004985 0.000055038 6 6 -0.000096841 -0.000007790 -0.000102471 7 1 -0.000008591 0.000000837 -0.000009871 8 1 0.000013090 0.000001157 0.000013260 9 1 0.000013083 -0.000001165 0.000013255 10 1 -0.000008638 -0.000000827 -0.000009905 11 16 0.000541930 0.000006861 0.000929681 12 6 -0.000312419 0.000008070 -0.000412960 13 1 -0.000026592 0.000000625 -0.000036787 14 1 -0.000033876 0.000000590 -0.000042445 15 6 -0.000313603 -0.000007674 -0.000414275 16 1 -0.000033999 -0.000000547 -0.000042571 17 1 -0.000026738 -0.000000597 -0.000036952 18 8 0.000739064 -0.000004409 0.000547637 19 8 0.000012831 -0.000003456 0.000137939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929681 RMS 0.000223693 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 = 0.005298195 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.53106 # 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 -0.842084 0.744571 -0.887817 2 6 0 -0.841772 -0.743754 -0.888254 3 6 0 -1.917066 -1.416559 -0.139115 4 6 0 -2.870379 -0.729581 0.518800 5 6 0 -2.870645 0.728720 0.519284 6 6 0 -1.917599 1.416485 -0.138197 7 1 0 -1.903556 -2.506714 -0.146494 8 1 0 -3.665282 -1.229826 1.070459 9 1 0 -3.665721 1.228306 1.071291 10 1 0 -1.904497 2.506647 -0.144862 11 16 0 2.021275 0.000630 0.715793 12 6 0 0.088333 -1.470358 -1.530708 13 1 0 0.097713 -2.550533 -1.537185 14 1 0 0.895942 -1.043180 -2.108987 15 6 0 0.087657 1.471939 -1.529934 16 1 0 0.895380 1.045422 -2.108538 17 1 0 0.096583 2.552118 -1.535784 18 8 0 1.693540 -0.001870 2.081314 19 8 0 3.158214 -0.000628 -0.111401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875009 2.468855 1.346698 0.000000 5 C 2.468854 2.875007 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438244 1.346699 7 H 3.499591 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470595 2.134056 1.089240 2.184295 9 H 3.470594 3.962767 3.393846 2.184293 1.089240 10 H 2.187605 3.499590 3.923231 3.441882 2.129685 11 S 3.365091 3.365132 4.271981 4.949777 4.949708 12 C 2.486945 1.343799 2.441526 3.674671 4.218289 13 H 3.487493 2.137333 2.701820 4.043823 4.877880 14 H 2.776337 2.144644 3.454392 4.603127 4.922866 15 C 1.343800 2.486944 3.781100 4.218291 3.674673 16 H 2.144634 2.776319 4.224906 4.922853 4.603118 17 H 2.137331 3.487489 4.664319 4.877882 4.043826 18 O 3.975212 3.974486 4.468572 4.878563 4.879087 19 O 4.142527 4.141934 5.269164 6.105117 6.105477 6 7 8 9 10 6 C 0.000000 7 H 3.923233 0.000000 8 H 3.393848 2.493009 0.000000 9 H 2.134057 4.305647 2.458132 0.000000 10 H 1.090262 5.013362 4.305647 2.493008 0.000000 11 S 4.271846 4.736519 5.828957 5.828849 4.736300 12 C 3.781100 2.637746 4.573133 5.305290 4.659240 13 H 4.664320 2.437421 4.764893 5.936935 5.614488 14 H 4.224924 3.718939 5.563136 6.006878 4.929657 15 C 2.441528 4.659241 5.305293 4.573136 2.637750 16 H 3.454386 4.929639 6.006864 5.563128 3.718940 17 H 2.701822 5.614488 5.936938 4.764897 2.437428 18 O 4.469708 4.916959 5.589873 5.590631 4.918780 19 O 5.269991 5.648293 7.033335 7.033855 5.649654 11 12 13 14 15 11 S 0.000000 12 C 3.308600 0.000000 13 H 3.909531 1.080235 0.000000 14 H 3.214856 1.081259 1.798955 0.000000 15 C 3.308613 2.942298 4.022491 2.704525 0.000000 16 H 3.214977 2.704508 3.727413 2.088602 1.081257 17 H 3.909492 4.022488 5.102652 3.727426 1.080232 18 O 1.404302 4.216616 4.704879 4.390799 4.218068 19 O 1.406016 3.687642 4.231021 3.192982 3.689039 16 17 18 19 16 H 0.000000 17 H 1.798960 0.000000 18 O 4.391895 4.707072 0.000000 19 O 3.194243 4.233079 2.636906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5260957 0.5998948 0.5881651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5203021750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.121350372223E-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=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199951 0.000005158 -0.000260303 2 6 -0.000199637 -0.000004762 -0.000259817 3 6 -0.000093538 0.000007715 -0.000099044 4 6 0.000023425 -0.000004823 0.000049724 5 6 0.000023325 0.000004833 0.000049627 6 6 -0.000093879 -0.000007588 -0.000099350 7 1 -0.000008292 0.000000813 -0.000009506 8 1 0.000012454 0.000001121 0.000012295 9 1 0.000012446 -0.000001131 0.000012289 10 1 -0.000008342 -0.000000804 -0.000009545 11 16 0.000525474 0.000007354 0.000900065 12 6 -0.000301503 0.000007786 -0.000395355 13 1 -0.000025611 0.000000586 -0.000035096 14 1 -0.000032885 0.000000493 -0.000040629 15 6 -0.000302748 -0.000007415 -0.000396738 16 1 -0.000033013 -0.000000451 -0.000040759 17 1 -0.000025770 -0.000000559 -0.000035270 18 8 0.000721746 -0.000004665 0.000526362 19 8 0.000006298 -0.000003659 0.000131050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900065 RMS 0.000216297 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 = 0.005498490 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.77548 # 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 -0.847520 0.744564 -0.894846 2 6 0 -0.847197 -0.743739 -0.895270 3 6 0 -1.919515 -1.416548 -0.141865 4 6 0 -2.869939 -0.729583 0.520227 5 6 0 -2.870209 0.728721 0.520708 6 6 0 -1.920058 1.416477 -0.140955 7 1 0 -1.906221 -2.506701 -0.149579 8 1 0 -3.662522 -1.229821 1.075210 9 1 0 -3.662965 1.228298 1.076041 10 1 0 -1.907178 2.506638 -0.147961 11 16 0 2.026561 0.000710 0.724827 12 6 0 0.080275 -1.470288 -1.541534 13 1 0 0.089543 -2.550435 -1.548480 14 1 0 0.886054 -1.042810 -2.122122 15 6 0 0.079566 1.471881 -1.540801 16 1 0 0.885454 1.045066 -2.121721 17 1 0 0.088364 2.552032 -1.547139 18 8 0 1.708136 -0.001970 2.092585 19 8 0 3.158610 -0.000707 -0.109048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473146 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 H 3.499570 2.187606 1.090261 2.129681 3.441876 8 H 3.962771 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962769 3.393836 2.184288 1.089235 10 H 2.187605 3.499568 3.923210 3.441876 2.129679 11 S 3.381863 3.381922 4.281505 4.954887 4.954797 12 C 2.486881 1.343776 2.441541 3.674679 4.218274 13 H 3.487455 2.137361 2.701958 4.043956 4.877964 14 H 2.776003 2.144474 3.454319 4.603000 4.922640 15 C 1.343777 2.486880 3.781054 4.218277 3.674681 16 H 2.144464 2.775984 4.224598 4.922626 4.602990 17 H 2.137359 3.487451 4.664333 4.877966 4.043959 18 O 4.001679 4.000903 4.489282 4.894947 4.895503 19 O 4.149938 4.149305 5.271911 6.104970 6.105352 6 7 8 9 10 6 C 0.000000 7 H 3.923212 0.000000 8 H 3.393838 2.493015 0.000000 9 H 2.134061 4.305636 2.458119 0.000000 10 H 1.090259 5.013339 4.305637 2.493014 0.000000 11 S 4.281329 4.745363 5.831178 5.831040 4.745075 12 C 3.781053 2.637775 4.573150 5.305271 4.659179 13 H 4.664334 2.437603 4.765056 5.937023 5.614475 14 H 4.224616 3.718965 5.563044 6.006642 4.929304 15 C 2.441543 4.659180 5.305274 4.573153 2.637779 16 H 3.454313 4.929284 6.006627 5.563036 3.718967 17 H 2.701961 5.614474 5.937025 4.765061 2.437611 18 O 4.490488 4.936047 5.602378 5.603181 4.937981 19 O 5.272789 5.651033 7.031432 7.031982 5.652478 11 12 13 14 15 11 S 0.000000 12 C 3.329903 0.000000 13 H 3.927887 1.080209 0.000000 14 H 3.239569 1.081249 1.799007 0.000000 15 C 3.329896 2.942169 4.022335 2.704076 0.000000 16 H 3.239698 2.704059 3.726890 2.087877 1.081247 17 H 3.927808 4.022332 5.102467 3.726903 1.080206 18 O 1.404338 4.244138 4.729891 4.418476 4.245701 19 O 1.406017 3.699707 4.241728 3.209823 3.701209 16 17 18 19 16 H 0.000000 17 H 1.799012 0.000000 18 O 4.419669 4.732249 0.000000 19 O 3.211189 4.243936 2.636487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5175173 0.5981596 0.5852146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2370401651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.122304361774E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.89D-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 -0.000193028 0.000005090 -0.000250004 2 6 -0.000192704 -0.000004702 -0.000249481 3 6 -0.000090706 0.000007518 -0.000096097 4 6 0.000021259 -0.000004668 0.000044759 5 6 0.000021156 0.000004682 0.000044652 6 6 -0.000091068 -0.000007395 -0.000096421 7 1 -0.000008008 0.000000792 -0.000009163 8 1 0.000011866 0.000001091 0.000011400 9 1 0.000011859 -0.000001097 0.000011392 10 1 -0.000008059 -0.000000783 -0.000009203 11 16 0.000509059 0.000007868 0.000871202 12 6 -0.000290766 0.000007539 -0.000378372 13 1 -0.000024659 0.000000553 -0.000033486 14 1 -0.000031876 0.000000408 -0.000038846 15 6 -0.000292080 -0.000007192 -0.000379817 16 1 -0.000032012 -0.000000370 -0.000038984 17 1 -0.000024822 -0.000000530 -0.000033667 18 8 0.000704679 -0.000004935 0.000505485 19 8 -0.000000088 -0.000003872 0.000124650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871202 RMS 0.000209089 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 = 0.005725100 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.01989 # 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 -0.852959 0.744556 -0.901838 2 6 0 -0.852624 -0.743723 -0.902248 3 6 0 -1.921977 -1.416537 -0.144629 4 6 0 -2.869538 -0.729584 0.521566 5 6 0 -2.869811 0.728722 0.522044 6 6 0 -1.922531 1.416470 -0.143729 7 1 0 -1.908893 -2.506687 -0.152664 8 1 0 -3.659818 -1.229817 1.079818 9 1 0 -3.660265 1.228289 1.080647 10 1 0 -1.909867 2.506628 -0.151061 11 16 0 2.031857 0.000798 0.733877 12 6 0 0.072230 -1.470219 -1.552268 13 1 0 0.081396 -2.550340 -1.559644 14 1 0 0.876160 -1.042461 -2.135191 15 6 0 0.071484 1.471825 -1.551580 16 1 0 0.875519 1.044730 -2.134842 17 1 0 0.080163 2.551950 -1.558368 18 8 0 1.722893 -0.002080 2.103843 19 8 0 3.158899 -0.000792 -0.106758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527149 2.833007 2.438235 1.346697 7 H 3.499549 2.187607 1.090258 2.129676 3.441870 8 H 3.962773 3.470622 2.134064 1.089230 2.184284 9 H 3.470621 3.962771 3.393826 2.184282 1.089230 10 H 2.187605 3.499547 3.923189 3.441869 2.129675 11 S 3.398663 3.398742 4.291086 4.960062 4.959950 12 C 2.486818 1.343755 2.441555 3.674688 4.218261 13 H 3.487416 2.137388 2.702089 4.044082 4.878043 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 C 1.343756 2.486817 3.781009 4.218264 3.674689 16 H 2.144304 2.775667 4.224307 4.922413 4.602869 17 H 2.137386 3.487412 4.664344 4.878045 4.044085 18 O 4.028226 4.027394 4.510143 4.911546 4.912137 19 O 4.157248 4.156569 5.274568 6.104751 6.105157 6 7 8 9 10 6 C 0.000000 7 H 3.923191 0.000000 8 H 3.393828 2.493021 0.000000 9 H 2.134064 4.305625 2.458106 0.000000 10 H 1.090256 5.013315 4.305626 2.493020 0.000000 11 S 4.290862 4.754256 5.833460 5.833287 4.753891 12 C 3.781009 2.637803 4.573167 5.305253 4.659121 13 H 4.664346 2.437775 4.765210 5.937104 5.614460 14 H 4.224326 3.718991 5.562957 6.006420 4.928970 15 C 2.441558 4.659122 5.305256 4.573170 2.637807 16 H 3.454244 4.928949 6.006404 5.562949 3.718993 17 H 2.702092 5.614459 5.937107 4.765216 2.437783 18 O 4.511427 4.955275 5.615117 5.615971 4.957333 19 O 5.275503 5.653683 7.029465 7.030048 5.655219 11 12 13 14 15 11 S 0.000000 12 C 3.351193 0.000000 13 H 3.946244 1.080185 0.000000 14 H 3.264288 1.081240 1.799057 0.000000 15 C 3.351163 2.942044 4.022185 2.703652 0.000000 16 H 3.264424 2.703634 3.726394 2.087191 1.081238 17 H 3.946121 4.022181 5.102290 3.726409 1.080181 18 O 1.404377 4.271682 4.754921 4.446207 4.273367 19 O 1.406021 3.711636 4.252305 3.226532 3.713252 16 17 18 19 16 H 0.000000 17 H 1.799062 0.000000 18 O 4.447506 4.757459 0.000000 19 O 3.228013 4.254677 2.636072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5091219 0.5964007 0.5822746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9559630784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000375 0.000000 -0.000495 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) = -0.123224932591E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=5.25D-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=2.92D-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 -0.000186220 0.000005003 -0.000239981 2 6 -0.000185885 -0.000004623 -0.000239424 3 6 -0.000087947 0.000007333 -0.000093240 4 6 0.000019277 -0.000004530 0.000040130 5 6 0.000019172 0.000004549 0.000040020 6 6 -0.000088329 -0.000007211 -0.000093588 7 1 -0.000007737 0.000000772 -0.000008844 8 1 0.000011312 0.000001062 0.000010555 9 1 0.000011305 -0.000001066 0.000010545 10 1 -0.000007790 -0.000000762 -0.000008883 11 16 0.000492557 0.000008396 0.000842791 12 6 -0.000280102 0.000007304 -0.000361820 13 1 -0.000023712 0.000000526 -0.000031929 14 1 -0.000030843 0.000000338 -0.000037095 15 6 -0.000281484 -0.000006979 -0.000363333 16 1 -0.000030988 -0.000000304 -0.000037241 17 1 -0.000023881 -0.000000504 -0.000032118 18 8 0.000687657 -0.000005216 0.000484909 19 8 -0.000006361 -0.000004088 0.000118545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842791 RMS 0.000201996 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 = 0.005970435 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.26430 # 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 -0.858401 0.744548 -0.908795 2 6 0 -0.858053 -0.743706 -0.909190 3 6 0 -1.924454 -1.416525 -0.147410 4 6 0 -2.869175 -0.729585 0.522819 5 6 0 -2.869452 0.728723 0.523295 6 6 0 -1.925018 1.416462 -0.146521 7 1 0 -1.911573 -2.506673 -0.155754 8 1 0 -3.657169 -1.229812 1.084288 9 1 0 -3.657620 1.228281 1.085115 10 1 0 -1.912566 2.506618 -0.154166 11 16 0 2.037160 0.000896 0.742945 12 6 0 0.064201 -1.470152 -1.562909 13 1 0 0.073277 -2.550248 -1.570680 14 1 0 0.866270 -1.042128 -2.148181 15 6 0 0.063417 1.471770 -1.562269 16 1 0 0.865583 1.044411 -2.147889 17 1 0 0.071985 2.551870 -1.569475 18 8 0 1.737815 -0.002201 2.115087 19 8 0 3.159073 -0.000886 -0.104534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527136 1.473161 0.000000 4 C 2.875030 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438230 1.346697 7 H 3.499526 2.187607 1.090256 2.129672 3.441864 8 H 3.962774 3.470634 2.134067 1.089224 2.184278 9 H 3.470634 3.962772 3.393816 2.184276 1.089225 10 H 2.187605 3.499524 3.923167 3.441863 2.129670 11 S 3.415485 3.415587 4.300720 4.965297 4.965160 12 C 2.486757 1.343736 2.441570 3.674696 4.218248 13 H 3.487378 2.137414 2.702213 4.044203 4.878118 14 H 2.775388 2.144165 3.454185 4.602768 4.922226 15 C 1.343736 2.486756 3.780966 4.218251 3.674698 16 H 2.144153 2.775367 4.224030 4.922210 4.602756 17 H 2.137412 3.487373 4.664354 4.878121 4.044206 18 O 4.054853 4.053962 4.531161 4.928362 4.928991 19 O 4.164446 4.163719 5.277132 6.104453 6.104884 6 7 8 9 10 6 C 0.000000 7 H 3.923169 0.000000 8 H 3.393818 2.493027 0.000000 9 H 2.134068 4.305615 2.458093 0.000000 10 H 1.090254 5.013292 4.305615 2.493026 0.000000 11 S 4.300446 4.763198 5.835798 5.835586 4.762750 12 C 3.780965 2.637830 4.573184 5.305236 4.659063 13 H 4.664355 2.437939 4.765358 5.937182 5.614444 14 H 4.224050 3.719015 5.562875 6.006209 4.928653 15 C 2.441572 4.659064 5.305239 4.573187 2.637834 16 H 3.454179 4.928630 6.006192 5.562867 3.719017 17 H 2.702216 5.614443 5.937185 4.765364 2.437948 18 O 4.532529 4.974649 5.628092 5.629000 4.976842 19 O 5.278127 5.656240 7.027426 7.028045 5.657876 11 12 13 14 15 11 S 0.000000 12 C 3.372464 0.000000 13 H 3.964598 1.080162 0.000000 14 H 3.288996 1.081232 1.799103 0.000000 15 C 3.372409 2.941922 4.022039 2.703248 0.000000 16 H 3.289140 2.703228 3.725922 2.086539 1.081230 17 H 3.964425 4.022035 5.102119 3.725937 1.080158 18 O 1.404418 4.299246 4.779970 4.473979 4.301063 19 O 1.406028 3.723416 4.262742 3.243088 3.725157 16 17 18 19 16 H 0.000000 17 H 1.799109 0.000000 18 O 4.475394 4.782705 0.000000 19 O 3.244695 4.265293 2.635658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5009090 0.5946188 0.5793462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6771411751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124112555529E-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=6.45D-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=2.95D-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 -0.000179465 0.000004932 -0.000230163 2 6 -0.000179111 -0.000004548 -0.000229581 3 6 -0.000085218 0.000007150 -0.000090396 4 6 0.000017418 -0.000004412 0.000035757 5 6 0.000017311 0.000004441 0.000035624 6 6 -0.000085605 -0.000007037 -0.000090762 7 1 -0.000007483 0.000000751 -0.000008543 8 1 0.000010782 0.000001033 0.000009746 9 1 0.000010774 -0.000001039 0.000009738 10 1 -0.000007538 -0.000000745 -0.000008592 11 16 0.000475960 0.000008970 0.000814673 12 6 -0.000269409 0.000007084 -0.000345518 13 1 -0.000022773 0.000000502 -0.000030425 14 1 -0.000029788 0.000000278 -0.000035371 15 6 -0.000270864 -0.000006788 -0.000347108 16 1 -0.000029940 -0.000000242 -0.000035518 17 1 -0.000022955 -0.000000484 -0.000030625 18 8 0.000670544 -0.000005522 0.000464442 19 8 -0.000012639 -0.000004326 0.000112623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814673 RMS 0.000194965 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 = 0.006252691 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.50872 # 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 -0.863844 0.744540 -0.915715 2 6 0 -0.863482 -0.743690 -0.916094 3 6 0 -1.926946 -1.416513 -0.150210 4 6 0 -2.868848 -0.729586 0.523987 5 6 0 -2.869129 0.728724 0.524459 6 6 0 -1.927522 1.416455 -0.149332 7 1 0 -1.914265 -2.506659 -0.158851 8 1 0 -3.654574 -1.229807 1.088620 9 1 0 -3.655030 1.228273 1.089446 10 1 0 -1.915277 2.506608 -0.157282 11 16 0 2.042466 0.001004 0.752031 12 6 0 0.056194 -1.470087 -1.573452 13 1 0 0.065188 -2.550159 -1.581589 14 1 0 0.856392 -1.041810 -2.161081 15 6 0 0.055366 1.471716 -1.572865 16 1 0 0.855655 1.044106 -2.160851 17 1 0 0.063832 2.551792 -1.580462 18 8 0 1.752907 -0.002334 2.126316 19 8 0 3.159123 -0.000990 -0.102378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473169 0.000000 4 C 2.875035 2.468912 1.346696 0.000000 5 C 2.468911 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438225 1.346697 7 H 3.499503 2.187606 1.090254 2.129668 3.441857 8 H 3.962775 3.470646 2.134071 1.089219 2.184272 9 H 3.470646 3.962772 3.393806 2.184270 1.089220 10 H 2.187605 3.499501 3.923145 3.441856 2.129666 11 S 3.432327 3.432454 4.310409 4.970591 4.970426 12 C 2.486697 1.343717 2.441584 3.674706 4.218236 13 H 3.487339 2.137439 2.702332 4.044318 4.878189 14 H 2.775103 2.144023 3.454125 4.602661 4.922035 15 C 1.343718 2.486695 3.780923 4.218240 3.674708 16 H 2.144011 2.775080 4.223766 4.922018 4.602649 17 H 2.137436 3.487334 4.664362 4.878192 4.044321 18 O 4.081564 4.080607 4.552339 4.945400 4.946071 19 O 4.171522 4.170741 5.279591 6.104066 6.104525 6 7 8 9 10 6 C 0.000000 7 H 3.923148 0.000000 8 H 3.393809 2.493033 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090251 5.013267 4.305604 2.493032 0.000000 11 S 4.310077 4.772191 5.838190 5.837936 4.771649 12 C 3.780922 2.637856 4.573201 5.305219 4.659006 13 H 4.664363 2.438095 4.765499 5.937255 5.614427 14 H 4.223787 3.719039 5.562798 6.006008 4.928350 15 C 2.441587 4.659007 5.305223 4.573204 2.637861 16 H 3.454118 4.928326 6.005990 5.562789 3.719041 17 H 2.702335 5.614426 5.937259 4.765505 2.438105 18 O 4.553800 4.994175 5.641308 5.642276 4.996518 19 O 5.280654 5.658695 7.025307 7.025966 5.660441 11 12 13 14 15 11 S 0.000000 12 C 3.393709 0.000000 13 H 3.982945 1.080141 0.000000 14 H 3.313677 1.081225 1.799148 0.000000 15 C 3.393627 2.941803 4.021897 2.702861 0.000000 16 H 3.313830 2.702840 3.725470 2.085916 1.081222 17 H 3.982717 4.021893 5.101952 3.725486 1.080136 18 O 1.404462 4.326825 4.805036 4.501780 4.328788 19 O 1.406038 3.735033 4.273027 3.259468 3.736910 16 17 18 19 16 H 0.000000 17 H 1.799154 0.000000 18 O 4.503321 4.807987 0.000000 19 O 3.261211 4.275775 2.635246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4928787 0.5928148 0.5764302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4006467844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000492 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) = -0.124967466862E-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=6.46D-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=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172679 0.000004834 -0.000220407 2 6 -0.000172310 -0.000004455 -0.000219786 3 6 -0.000082519 0.000006971 -0.000087617 4 6 0.000015651 -0.000004294 0.000031606 5 6 0.000015541 0.000004327 0.000031465 6 6 -0.000082930 -0.000006859 -0.000088013 7 1 -0.000007227 0.000000733 -0.000008249 8 1 0.000010263 0.000001007 0.000008971 9 1 0.000010256 -0.000001010 0.000008960 10 1 -0.000007285 -0.000000726 -0.000008298 11 16 0.000459200 0.000009560 0.000786645 12 6 -0.000258660 0.000006861 -0.000329437 13 1 -0.000021829 0.000000482 -0.000028943 14 1 -0.000028698 0.000000224 -0.000033654 15 6 -0.000260197 -0.000006587 -0.000331106 16 1 -0.000028860 -0.000000192 -0.000033811 17 1 -0.000022020 -0.000000465 -0.000029153 18 8 0.000653248 -0.000005843 0.000443991 19 8 -0.000018945 -0.000004569 0.000106834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786645 RMS 0.000187956 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 = 0.006563500 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.75313 # 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 -0.869286 0.744531 -0.922599 2 6 0 -0.868908 -0.743673 -0.922959 3 6 0 -1.929453 -1.416502 -0.153030 4 6 0 -2.868560 -0.729586 0.525068 5 6 0 -2.868846 0.728724 0.525536 6 6 0 -1.930043 1.416447 -0.152165 7 1 0 -1.916970 -2.506645 -0.161961 8 1 0 -3.652036 -1.229803 1.092815 9 1 0 -3.652496 1.228266 1.093637 10 1 0 -1.918003 2.506598 -0.160412 11 16 0 2.047774 0.001124 0.761136 12 6 0 0.048212 -1.470022 -1.583895 13 1 0 0.057134 -2.550072 -1.592370 14 1 0 0.846538 -1.041505 -2.173879 15 6 0 0.047338 1.471664 -1.583365 16 1 0 0.845746 1.043814 -2.173717 17 1 0 0.055708 2.551717 -1.591327 18 8 0 1.768178 -0.002480 2.137528 19 8 0 3.159038 -0.001103 -0.100295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468923 2.875037 2.438217 1.458311 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 H 3.499479 2.187606 1.090251 2.129665 3.441850 8 H 3.962775 3.470658 2.134075 1.089214 2.184266 9 H 3.470657 3.962772 3.393796 2.184264 1.089215 10 H 2.187605 3.499477 3.923123 3.441850 2.129662 11 S 3.449183 3.449338 4.320150 4.975943 4.975747 12 C 2.486637 1.343700 2.441598 3.674715 4.218224 13 H 3.487300 2.137462 2.702446 4.044428 4.878257 14 H 2.774830 2.143889 3.454068 4.602560 4.921852 15 C 1.343701 2.486636 3.780881 4.218228 3.674718 16 H 2.143876 2.774805 4.223513 4.921835 4.602547 17 H 2.137459 3.487295 4.664368 4.878260 4.044432 18 O 4.108360 4.107332 4.573684 4.962665 4.963383 19 O 4.178463 4.177624 5.281939 6.103581 6.104072 6 7 8 9 10 6 C 0.000000 7 H 3.923126 0.000000 8 H 3.393799 2.493039 0.000000 9 H 2.134076 4.305593 2.458068 0.000000 10 H 1.090249 5.013243 4.305594 2.493038 0.000000 11 S 4.319756 4.781235 5.840636 5.840335 4.780590 12 C 3.780880 2.637882 4.573217 5.305203 4.658950 13 H 4.664369 2.438245 4.765634 5.937325 5.614409 14 H 4.223536 3.719062 5.562725 6.005816 4.928060 15 C 2.441601 4.658952 5.305207 4.573221 2.637887 16 H 3.454060 4.928034 6.005798 5.562716 3.719065 17 H 2.702450 5.614407 5.937329 4.765641 2.438256 18 O 4.575247 5.013861 5.654773 5.655807 5.016367 19 O 5.283075 5.661042 7.023101 7.023804 5.662908 11 12 13 14 15 11 S 0.000000 12 C 3.414922 0.000000 13 H 4.001279 1.080120 0.000000 14 H 3.338317 1.081218 1.799191 0.000000 15 C 3.414809 2.941686 4.021758 2.702488 0.000000 16 H 3.338479 2.702466 3.725036 2.085319 1.081215 17 H 4.000992 4.021753 5.101790 3.725053 1.080115 18 O 1.404508 4.354418 4.830117 4.529595 4.356540 19 O 1.406050 3.746469 4.283146 3.275644 3.748496 16 17 18 19 16 H 0.000000 17 H 1.799197 0.000000 18 O 4.531275 4.833305 0.000000 19 O 3.277538 4.286108 2.634834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850314 0.5909890 0.5735273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1265526606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.125789737750E-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=6.47D-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=2.96D-08 Max=2.99D-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 -0.000165849 0.000004739 -0.000210708 2 6 -0.000165464 -0.000004360 -0.000210049 3 6 -0.000079816 0.000006790 -0.000084823 4 6 0.000013930 -0.000004179 0.000027623 5 6 0.000013815 0.000004219 0.000027468 6 6 -0.000080246 -0.000006681 -0.000085245 7 1 -0.000006976 0.000000714 -0.000007961 8 1 0.000009751 0.000000980 0.000008220 9 1 0.000009744 -0.000000982 0.000008208 10 1 -0.000007037 -0.000000708 -0.000008013 11 16 0.000442293 0.000010174 0.000758624 12 6 -0.000247798 0.000006638 -0.000313455 13 1 -0.000020882 0.000000462 -0.000027487 14 1 -0.000027579 0.000000176 -0.000031951 15 6 -0.000249422 -0.000006388 -0.000315211 16 1 -0.000027751 -0.000000146 -0.000032115 17 1 -0.000021083 -0.000000448 -0.000027708 18 8 0.000635688 -0.000006179 0.000423468 19 8 -0.000025318 -0.000004822 0.000101113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758624 RMS 0.000180942 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 = 0.006916143 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.99754 # 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 -0.874725 0.744523 -0.929444 2 6 0 -0.874330 -0.743655 -0.929784 3 6 0 -1.931977 -1.416490 -0.155871 4 6 0 -2.868312 -0.729586 0.526062 5 6 0 -2.868603 0.728725 0.526525 6 6 0 -1.932582 1.416440 -0.155022 7 1 0 -1.919688 -2.506631 -0.165085 8 1 0 -3.649558 -1.229798 1.096868 9 1 0 -3.650023 1.228258 1.097688 10 1 0 -1.920745 2.506588 -0.163559 11 16 0 2.053082 0.001257 0.770260 12 6 0 0.040262 -1.469959 -1.594233 13 1 0 0.049121 -2.549987 -1.603020 14 1 0 0.836717 -1.041211 -2.186564 15 6 0 0.039336 1.471612 -1.593766 16 1 0 0.835864 1.043533 -2.186476 17 1 0 0.047617 2.551643 -1.602072 18 8 0 1.783634 -0.002642 2.148724 19 8 0 3.158808 -0.001228 -0.098291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875045 2.468937 1.346697 0.000000 5 C 2.468936 2.875041 2.438212 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438215 1.346697 7 H 3.499455 2.187606 1.090249 2.129661 3.441844 8 H 3.962774 3.470668 2.134079 1.089209 2.184260 9 H 3.470668 3.962771 3.393786 2.184258 1.089209 10 H 2.187604 3.499452 3.923101 3.441843 2.129659 11 S 3.466049 3.466235 4.329945 4.981353 4.981124 12 C 2.486579 1.343684 2.441612 3.674725 4.218213 13 H 3.487261 2.137485 2.702555 4.044535 4.878322 14 H 2.774568 2.143762 3.454014 4.602465 4.921678 15 C 1.343685 2.486577 3.780839 4.218218 3.674728 16 H 2.143748 2.774542 4.223270 4.921660 4.602451 17 H 2.137482 3.487256 4.664372 4.878326 4.044539 18 O 4.135245 4.134137 4.595203 4.980169 4.980937 19 O 4.185254 4.184350 5.284163 6.102991 6.103516 6 7 8 9 10 6 C 0.000000 7 H 3.923104 0.000000 8 H 3.393790 2.493046 0.000000 9 H 2.134080 4.305583 2.458056 0.000000 10 H 1.090246 5.013219 4.305583 2.493045 0.000000 11 S 4.329480 4.790331 5.843138 5.842785 4.789573 12 C 3.780838 2.637908 4.573234 5.305187 4.658895 13 H 4.664374 2.438390 4.765765 5.937392 5.614390 14 H 4.223295 3.719085 5.562656 6.005633 4.927781 15 C 2.441616 4.658896 5.305192 4.573239 2.637913 16 H 3.454006 4.927753 6.005613 5.562647 3.719088 17 H 2.702560 5.614388 5.937396 4.765773 2.438401 18 O 4.596879 5.033713 5.668499 5.669604 5.036399 19 O 5.285381 5.663270 7.020800 7.021551 5.665268 11 12 13 14 15 11 S 0.000000 12 C 3.436095 0.000000 13 H 4.019598 1.080101 0.000000 14 H 3.362899 1.081212 1.799232 0.000000 15 C 3.435948 2.941570 4.021621 2.702129 0.000000 16 H 3.363071 2.702105 3.724617 2.084744 1.081209 17 H 4.019243 4.021616 5.101631 3.724636 1.080095 18 O 1.404557 4.382019 4.855213 4.557412 4.384317 19 O 1.406065 3.757704 4.293080 3.291589 3.759895 16 17 18 19 16 H 0.000000 17 H 1.799238 0.000000 18 O 4.559244 4.858662 0.000000 19 O 3.293647 4.296279 2.634423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4773679 0.5891420 0.5706385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8549348646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.126579334934E-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=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=3.00D-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 -0.000158949 0.000004634 -0.000201016 2 6 -0.000158545 -0.000004253 -0.000200316 3 6 -0.000077100 0.000006605 -0.000082007 4 6 0.000012224 -0.000004064 0.000023782 5 6 0.000012107 0.000004112 0.000023615 6 6 -0.000077552 -0.000006499 -0.000082459 7 1 -0.000006728 0.000000695 -0.000007675 8 1 0.000009238 0.000000953 0.000007488 9 1 0.000009230 -0.000000954 0.000007475 10 1 -0.000006792 -0.000000689 -0.000007731 11 16 0.000425255 0.000010814 0.000730533 12 6 -0.000236807 0.000006407 -0.000297546 13 1 -0.000019928 0.000000444 -0.000026047 14 1 -0.000026428 0.000000133 -0.000030256 15 6 -0.000238527 -0.000006181 -0.000299394 16 1 -0.000026610 -0.000000105 -0.000030429 17 1 -0.000020140 -0.000000432 -0.000026281 18 8 0.000617823 -0.000006534 0.000402824 19 8 -0.000031770 -0.000005085 0.000095440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730533 RMS 0.000173909 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 = 0.007315388 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.24195 # 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 -0.880159 0.744514 -0.936248 2 6 0 -0.879745 -0.743638 -0.936566 3 6 0 -1.934519 -1.416478 -0.158737 4 6 0 -2.868108 -0.729586 0.526964 5 6 0 -2.868404 0.728725 0.527422 6 6 0 -1.935139 1.416432 -0.157903 7 1 0 -1.922423 -2.506616 -0.168226 8 1 0 -3.647144 -1.229793 1.100776 9 1 0 -3.647615 1.228251 1.101592 10 1 0 -1.923506 2.506578 -0.166726 11 16 0 2.058387 0.001404 0.779405 12 6 0 0.032349 -1.469896 -1.604460 13 1 0 0.041152 -2.549904 -1.613537 14 1 0 0.826940 -1.040928 -2.199121 15 6 0 0.031366 1.471560 -1.604063 16 1 0 0.826021 1.043262 -2.199115 17 1 0 0.039564 2.551571 -1.612692 18 8 0 1.799285 -0.002819 2.159902 19 8 0 3.158419 -0.001365 -0.096373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875048 2.468948 1.346697 0.000000 5 C 2.468947 2.875045 2.438207 1.458312 0.000000 6 C 1.473187 2.527069 2.832910 2.438210 1.346698 7 H 3.499431 2.187605 1.090247 2.129659 3.441837 8 H 3.962772 3.470679 2.134083 1.089204 2.184254 9 H 3.470678 3.962769 3.393776 2.184251 1.089204 10 H 2.187603 3.499428 3.923080 3.441836 2.129656 11 S 3.482919 3.483140 4.339792 4.986825 4.986558 12 C 2.486521 1.343670 2.441627 3.674735 4.218202 13 H 3.487222 2.137507 2.702661 4.044638 4.878384 14 H 2.774317 2.143641 3.453963 4.602375 4.921512 15 C 1.343671 2.486519 3.780798 4.218207 3.674738 16 H 2.143626 2.774289 4.223037 4.921492 4.602360 17 H 2.137504 3.487216 4.664376 4.878389 4.044643 18 O 4.162219 4.161025 4.616905 4.997923 4.998747 19 O 4.191877 4.190902 5.286251 6.102285 6.102848 6 7 8 9 10 6 C 0.000000 7 H 3.923083 0.000000 8 H 3.393780 2.493052 0.000000 9 H 2.134084 4.305573 2.458044 0.000000 10 H 1.090244 5.013195 4.305573 2.493051 0.000000 11 S 4.339251 4.799481 5.845700 5.845290 4.798597 12 C 3.780797 2.637933 4.573251 5.305172 4.658840 13 H 4.664378 2.438529 4.765892 5.937456 5.614370 14 H 4.223064 3.719109 5.562591 6.005457 4.927512 15 C 2.441631 4.658842 5.305177 4.573256 2.637939 16 H 3.453955 4.927483 6.005436 5.562581 3.719112 17 H 2.702666 5.614368 5.937461 4.765900 2.438541 18 O 4.618703 5.053740 5.682500 5.683685 5.056624 19 O 5.287558 5.665368 7.018397 7.019201 5.667512 11 12 13 14 15 11 S 0.000000 12 C 3.457219 0.000000 13 H 4.037893 1.080082 0.000000 14 H 3.387409 1.081207 1.799271 0.000000 15 C 3.457035 2.941456 4.021487 2.701782 0.000000 16 H 3.387591 2.701757 3.724212 2.084190 1.081204 17 H 4.037465 4.021482 5.101475 3.724233 1.080076 18 O 1.404608 4.409625 4.880319 4.585216 4.412116 19 O 1.406082 3.768716 4.302811 3.307270 3.771087 16 17 18 19 16 H 0.000000 17 H 1.799278 0.000000 18 O 4.587217 4.884055 0.000000 19 O 3.309509 4.306270 2.634013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4698897 0.5872742 0.5677644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5858736210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.127336173171E-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=6.49D-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=2.62D-08 Max=3.01D-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 -0.000151970 0.000004524 -0.000191315 2 6 -0.000151546 -0.000004141 -0.000190569 3 6 -0.000074366 0.000006413 -0.000079164 4 6 0.000010511 -0.000003945 0.000020068 5 6 0.000010389 0.000004000 0.000019884 6 6 -0.000074844 -0.000006310 -0.000079646 7 1 -0.000006479 0.000000675 -0.000007390 8 1 0.000008720 0.000000925 0.000006775 9 1 0.000008712 -0.000000924 0.000006760 10 1 -0.000006546 -0.000000669 -0.000007450 11 16 0.000408122 0.000011478 0.000702333 12 6 -0.000225684 0.000006168 -0.000281688 13 1 -0.000018967 0.000000426 -0.000024622 14 1 -0.000025246 0.000000094 -0.000028569 15 6 -0.000227506 -0.000005966 -0.000283636 16 1 -0.000025440 -0.000000068 -0.000028750 17 1 -0.000019192 -0.000000416 -0.000024868 18 8 0.000599635 -0.000006908 0.000382031 19 8 -0.000038304 -0.000005356 0.000089814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702333 RMS 0.000166852 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 = 0.007769495 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.48637 # 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 -0.885583 0.744505 -0.943008 2 6 0 -0.885149 -0.743620 -0.943301 3 6 0 -1.937080 -1.416466 -0.161626 4 6 0 -2.867952 -0.729586 0.527771 5 6 0 -2.868254 0.728726 0.528224 6 6 0 -1.937718 1.416425 -0.160811 7 1 0 -1.925175 -2.506602 -0.171386 8 1 0 -3.644804 -1.229788 1.104532 9 1 0 -3.645281 1.228243 1.105343 10 1 0 -1.926286 2.506568 -0.169914 11 16 0 2.063688 0.001567 0.788572 12 6 0 0.024481 -1.469833 -1.614568 13 1 0 0.033235 -2.549822 -1.623916 14 1 0 0.817219 -1.040654 -2.211537 15 6 0 0.023434 1.471510 -1.614248 16 1 0 0.816226 1.043001 -2.211621 17 1 0 0.031553 2.551501 -1.623184 18 8 0 1.815142 -0.003016 2.171061 19 8 0 3.157856 -0.001517 -0.094550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875051 2.468960 1.346698 0.000000 5 C 2.468958 2.875047 2.438201 1.458312 0.000000 6 C 1.473192 2.527051 2.832891 2.438205 1.346699 7 H 3.499406 2.187604 1.090245 2.129656 3.441831 8 H 3.962770 3.470688 2.134086 1.089199 2.184247 9 H 3.470688 3.962766 3.393766 2.184244 1.089199 10 H 2.187603 3.499403 3.923058 3.441830 2.129653 11 S 3.499790 3.500047 4.349695 4.992362 4.992053 12 C 2.486464 1.343656 2.441641 3.674745 4.218191 13 H 3.487184 2.137529 2.702763 4.044738 4.878444 14 H 2.774075 2.143527 3.453915 4.602288 4.921352 15 C 1.343657 2.486462 3.780758 4.218197 3.674749 16 H 2.143510 2.774045 4.222813 4.921331 4.602272 17 H 2.137525 3.487177 4.664378 4.878449 4.044743 18 O 4.189288 4.187997 4.638797 5.015942 5.016828 19 O 4.198313 4.197259 5.288191 6.101454 6.102058 6 7 8 9 10 6 C 0.000000 7 H 3.923061 0.000000 8 H 3.393771 2.493059 0.000000 9 H 2.134088 4.305563 2.458031 0.000000 10 H 1.090241 5.013171 4.305563 2.493058 0.000000 11 S 4.349069 4.808686 5.848328 5.847854 4.807663 12 C 3.780756 2.637958 4.573268 5.305156 4.658786 13 H 4.664380 2.438664 4.766014 5.937517 5.614350 14 H 4.222841 3.719132 5.562529 6.005289 4.927254 15 C 2.441645 4.658788 5.305162 4.573273 2.637965 16 H 3.453907 4.927222 6.005266 5.562518 3.719136 17 H 2.702768 5.614348 5.937523 4.766023 2.438677 18 O 4.640732 5.073950 5.696794 5.698067 5.077053 19 O 5.289596 5.667324 7.015884 7.016746 5.669628 11 12 13 14 15 11 S 0.000000 12 C 3.478286 0.000000 13 H 4.056159 1.080065 0.000000 14 H 3.411828 1.081203 1.799310 0.000000 15 C 3.478062 2.941343 4.021355 2.701447 0.000000 16 H 3.412023 2.701419 3.723821 2.083655 1.081200 17 H 4.055651 4.021349 5.101323 3.723843 1.080058 18 O 1.404661 4.437230 4.905432 4.612994 4.439934 19 O 1.406101 3.779478 4.312317 3.322653 3.782048 16 17 18 19 16 H 0.000000 17 H 1.799317 0.000000 18 O 4.615180 4.909485 0.000000 19 O 3.325092 4.316062 2.633606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4625986 0.5853858 0.5649058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3194561116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000001 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128060157026E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-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=2.51D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-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 -0.000144915 0.000004405 -0.000181601 2 6 -0.000144470 -0.000004017 -0.000180808 3 6 -0.000071614 0.000006212 -0.000076283 4 6 0.000008772 -0.000003821 0.000016465 5 6 0.000008645 0.000003885 0.000016267 6 6 -0.000072120 -0.000006111 -0.000076802 7 1 -0.000006229 0.000000655 -0.000007102 8 1 0.000008194 0.000000895 0.000006080 9 1 0.000008186 -0.000000894 0.000006064 10 1 -0.000006300 -0.000000649 -0.000007167 11 16 0.000390948 0.000012170 0.000674024 12 6 -0.000214434 0.000005915 -0.000265878 13 1 -0.000017998 0.000000408 -0.000023208 14 1 -0.000024037 0.000000058 -0.000026892 15 6 -0.000216367 -0.000005737 -0.000267932 16 1 -0.000024243 -0.000000034 -0.000027082 17 1 -0.000018237 -0.000000401 -0.000023469 18 8 0.000581126 -0.000007301 0.000361075 19 8 -0.000044909 -0.000005640 0.000084250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674024 RMS 0.000159775 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 = 0.008289200 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.73078 # 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 -0.890996 0.744496 -0.949720 2 6 0 -0.890538 -0.743602 -0.949986 3 6 0 -1.939662 -1.416454 -0.164541 4 6 0 -2.867849 -0.729585 0.528479 5 6 0 -2.868158 0.728726 0.528924 6 6 0 -1.940318 1.416418 -0.163747 7 1 0 -1.927946 -2.506587 -0.174565 8 1 0 -3.642544 -1.229783 1.108127 9 1 0 -3.643028 1.228236 1.108933 10 1 0 -1.929088 2.506559 -0.173126 11 16 0 2.068984 0.001749 0.797763 12 6 0 0.016664 -1.469772 -1.624551 13 1 0 0.025377 -2.549742 -1.634149 14 1 0 0.807566 -1.040390 -2.223798 15 6 0 0.015547 1.471460 -1.624316 16 1 0 0.806492 1.042748 -2.223980 17 1 0 0.023590 2.551432 -1.633544 18 8 0 1.831217 -0.003234 2.182200 19 8 0 3.157105 -0.001684 -0.092833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875054 2.468970 1.346699 0.000000 5 C 2.468969 2.875049 2.438196 1.458311 0.000000 6 C 1.473197 2.527033 2.832872 2.438200 1.346700 7 H 3.499381 2.187603 1.090243 2.129654 3.441824 8 H 3.962768 3.470697 2.134090 1.089193 2.184241 9 H 3.470697 3.962763 3.393756 2.184237 1.089194 10 H 2.187602 3.499378 3.923036 3.441823 2.129651 11 S 3.516653 3.516952 4.359652 4.997968 4.997614 12 C 2.486407 1.343642 2.441655 3.674756 4.218180 13 H 3.487145 2.137550 2.702862 4.044835 4.878502 14 H 2.773842 2.143417 3.453870 4.602206 4.921199 15 C 1.343644 2.486406 3.780719 4.218187 3.674759 16 H 2.143399 2.773810 4.222597 4.921177 4.602189 17 H 2.137546 3.487138 4.664380 4.878507 4.044840 18 O 4.216452 4.215055 4.660891 5.034243 5.035197 19 O 4.204540 4.203400 5.289966 6.100487 6.101137 6 7 8 9 10 6 C 0.000000 7 H 3.923040 0.000000 8 H 3.393761 2.493066 0.000000 9 H 2.134091 4.305552 2.458019 0.000000 10 H 1.090239 5.013146 4.305553 2.493065 0.000000 11 S 4.358933 4.817948 5.851030 5.850485 4.816770 12 C 3.780716 2.637982 4.573284 5.305141 4.658732 13 H 4.664382 2.438794 4.766132 5.937576 5.614329 14 H 4.222627 3.719155 5.562470 6.005126 4.927004 15 C 2.441660 4.658735 5.305148 4.573290 2.637990 16 H 3.453861 4.926970 6.005103 5.562458 3.719159 17 H 2.702868 5.614327 5.937582 4.766142 2.438808 18 O 4.662977 5.094352 5.711402 5.712773 5.097697 19 O 5.291480 5.669123 7.013256 7.014182 5.671603 11 12 13 14 15 11 S 0.000000 12 C 3.499285 0.000000 13 H 4.074387 1.080048 0.000000 14 H 3.436139 1.081200 1.799347 0.000000 15 C 3.499017 2.941232 4.021226 2.701122 0.000000 16 H 3.436349 2.701093 3.723443 2.083138 1.081196 17 H 4.073790 4.021220 5.101174 3.723466 1.080041 18 O 1.404715 4.464828 4.930545 4.640729 4.467767 19 O 1.406122 3.789962 4.321570 3.337702 3.792753 16 17 18 19 16 H 0.000000 17 H 1.799355 0.000000 18 O 4.643120 4.934950 0.000000 19 O 3.340361 4.325633 2.633202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4554972 0.5834770 0.5620634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0557746401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128751226712E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=2.53D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137795 0.000004278 -0.000171884 2 6 -0.000137325 -0.000003882 -0.000171035 3 6 -0.000068846 0.000005998 -0.000073367 4 6 0.000006997 -0.000003690 0.000012975 5 6 0.000006864 0.000003764 0.000012759 6 6 -0.000069384 -0.000005899 -0.000073924 7 1 -0.000005979 0.000000633 -0.000006814 8 1 0.000007657 0.000000864 0.000005401 9 1 0.000007650 -0.000000862 0.000005384 10 1 -0.000006054 -0.000000628 -0.000006883 11 16 0.000373796 0.000012888 0.000645621 12 6 -0.000203076 0.000005651 -0.000250135 13 1 -0.000017024 0.000000390 -0.000021806 14 1 -0.000022803 0.000000024 -0.000025226 15 6 -0.000205130 -0.000005496 -0.000252303 16 1 -0.000023021 -0.000000002 -0.000025424 17 1 -0.000017279 -0.000000384 -0.000022083 18 8 0.000562317 -0.000007715 0.000339962 19 8 -0.000051564 -0.000005933 0.000078782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645621 RMS 0.000152689 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 = 0.008886452 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.97519 # 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 -0.896393 0.744487 -0.956380 2 6 0 -0.895910 -0.743584 -0.956616 3 6 0 -1.942265 -1.416442 -0.167483 4 6 0 -2.867807 -0.729584 0.529080 5 6 0 -2.868123 0.728727 0.529518 6 6 0 -1.942943 1.416411 -0.166712 7 1 0 -1.930736 -2.506573 -0.177765 8 1 0 -3.640376 -1.229777 1.111551 9 1 0 -3.640868 1.228229 1.112351 10 1 0 -1.931914 2.506549 -0.176363 11 16 0 2.074274 0.001951 0.806977 12 6 0 0.008907 -1.469711 -1.634398 13 1 0 0.017586 -2.549663 -1.644228 14 1 0 0.797996 -1.040134 -2.235886 15 6 0 0.007712 1.471412 -1.634258 16 1 0 0.796831 1.042505 -2.236179 17 1 0 0.015682 2.551365 -1.643764 18 8 0 1.847523 -0.003477 2.193315 19 8 0 3.156147 -0.001868 -0.091231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875056 2.468981 1.346700 0.000000 5 C 2.468979 2.875051 2.438190 1.458311 0.000000 6 C 1.473202 2.527015 2.832853 2.438195 1.346701 7 H 3.499356 2.187602 1.090241 2.129653 3.441817 8 H 3.962764 3.470705 2.134093 1.089188 2.184234 9 H 3.470705 3.962760 3.393746 2.184230 1.089188 10 H 2.187600 3.499352 3.923014 3.441817 2.129649 11 S 3.533504 3.533847 4.369668 5.003652 5.003246 12 C 2.486352 1.343630 2.441669 3.674766 4.218170 13 H 3.487107 2.137570 2.702958 4.044928 4.878558 14 H 2.773618 2.143313 3.453828 4.602128 4.921052 15 C 1.343632 2.486351 3.780680 4.218178 3.674770 16 H 2.143293 2.773584 4.222388 4.921028 4.602110 17 H 2.137566 3.487099 4.664381 4.878563 4.044934 18 O 4.243714 4.242199 4.683197 5.052845 5.053876 19 O 4.210535 4.209299 5.291562 6.099375 6.100075 6 7 8 9 10 6 C 0.000000 7 H 3.923019 0.000000 8 H 3.393751 2.493073 0.000000 9 H 2.134095 4.305542 2.458006 0.000000 10 H 1.090236 5.013122 4.305543 2.493072 0.000000 11 S 4.368844 4.827268 5.853815 5.853192 4.825920 12 C 3.780677 2.638006 4.573300 5.305126 4.658680 13 H 4.664383 2.438919 4.766246 5.937632 5.614308 14 H 4.222421 3.719178 5.562414 6.004970 4.926764 15 C 2.441674 4.658682 5.305134 4.573307 2.638014 16 H 3.453818 4.926727 6.004945 5.562401 3.719182 17 H 2.702964 5.614306 5.937639 4.766257 2.438935 18 O 4.685451 5.114954 5.726349 5.727829 5.118569 19 O 5.293197 5.670750 7.010505 7.011502 5.673426 11 12 13 14 15 11 S 0.000000 12 C 3.520205 0.000000 13 H 4.092568 1.080032 0.000000 14 H 3.460324 1.081197 1.799383 0.000000 15 C 3.519889 2.941124 4.021100 2.700809 0.000000 16 H 3.460550 2.700777 3.723077 2.082639 1.081193 17 H 4.091875 4.021093 5.101029 3.723102 1.080024 18 O 1.404771 4.492410 4.955651 4.668403 4.495611 19 O 1.406144 3.800138 4.330545 3.352374 3.803173 16 17 18 19 16 H 0.000000 17 H 1.799391 0.000000 18 O 4.671022 4.960447 0.000000 19 O 3.355277 4.334960 2.632803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4485887 0.5815480 0.5592380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7949317585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129409378539E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=2.56D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130626 0.000004143 -0.000162176 2 6 -0.000130132 -0.000003737 -0.000161273 3 6 -0.000066067 0.000005772 -0.000070419 4 6 0.000005175 -0.000003548 0.000009596 5 6 0.000005036 0.000003631 0.000009359 6 6 -0.000066639 -0.000005673 -0.000071015 7 1 -0.000005728 0.000000609 -0.000006523 8 1 0.000007109 0.000000831 0.000004743 9 1 0.000007100 -0.000000826 0.000004723 10 1 -0.000005809 -0.000000604 -0.000006598 11 16 0.000356731 0.000013627 0.000617163 12 6 -0.000191638 0.000005374 -0.000234479 13 1 -0.000016047 0.000000371 -0.000020420 14 1 -0.000021546 -0.000000006 -0.000023574 15 6 -0.000193823 -0.000005243 -0.000236773 16 1 -0.000021781 0.000000026 -0.000023785 17 1 -0.000016317 -0.000000368 -0.000020711 18 8 0.000543246 -0.000008146 0.000318707 19 8 -0.000058243 -0.000006234 0.000073457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617163 RMS 0.000145609 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 = 0.009576497 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.21960 # 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 -0.901770 0.744478 -0.962982 2 6 0 -0.901259 -0.743566 -0.963184 3 6 0 -1.944892 -1.416429 -0.170452 4 6 0 -2.867831 -0.729583 0.529568 5 6 0 -2.868156 0.728727 0.529997 6 6 0 -1.945594 1.416404 -0.169708 7 1 0 -1.933548 -2.506558 -0.180987 8 1 0 -3.638313 -1.229772 1.114792 9 1 0 -3.638813 1.228222 1.115584 10 1 0 -1.934765 2.506540 -0.179626 11 16 0 2.079557 0.002177 0.816216 12 6 0 0.001219 -1.469652 -1.644098 13 1 0 0.009870 -2.549587 -1.654143 14 1 0 0.788523 -1.039887 -2.247783 15 6 0 -0.000062 1.471365 -1.644064 16 1 0 0.787256 1.042270 -2.248199 17 1 0 0.007836 2.551300 -1.653836 18 8 0 1.864076 -0.003746 2.204406 19 8 0 3.154964 -0.002073 -0.089758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875058 2.468990 1.346701 0.000000 5 C 2.468989 2.875052 2.438184 1.458310 0.000000 6 C 1.473207 2.526997 2.832834 2.438190 1.346702 7 H 3.499331 2.187601 1.090239 2.129651 3.441811 8 H 3.962761 3.470713 2.134097 1.089182 2.184226 9 H 3.470713 3.962755 3.393735 2.184223 1.089183 10 H 2.187599 3.499326 3.922993 3.441810 2.129647 11 S 3.550333 3.550726 4.379742 5.009420 5.008957 12 C 2.486298 1.343618 2.441682 3.674776 4.218160 13 H 3.487069 2.137590 2.703050 4.045018 4.878611 14 H 2.773403 2.143213 3.453787 4.602054 4.920911 15 C 1.343620 2.486297 3.780642 4.218169 3.674781 16 H 2.143192 2.773365 4.222188 4.920886 4.602034 17 H 2.137585 3.487061 4.664381 4.878617 4.045025 18 O 4.271076 4.269430 4.705726 5.071771 5.072886 19 O 4.216273 4.214929 5.292962 6.098106 6.098864 6 7 8 9 10 6 C 0.000000 7 H 3.922997 0.000000 8 H 3.393742 2.493080 0.000000 9 H 2.134099 4.305532 2.457994 0.000000 10 H 1.090234 5.013098 4.305533 2.493079 0.000000 11 S 4.378804 4.836649 5.856695 5.855985 4.835113 12 C 3.780639 2.638029 4.573315 5.305111 4.658628 13 H 4.664384 2.439040 4.766356 5.937686 5.614287 14 H 4.222222 3.719200 5.562360 6.004820 4.926532 15 C 2.441688 4.658631 5.305120 4.573323 2.638037 16 H 3.453777 4.926492 6.004794 5.562347 3.719205 17 H 2.703057 5.614284 5.937694 4.766369 2.439057 18 O 4.708166 5.135768 5.741661 5.743262 5.139682 19 O 5.294730 5.672189 7.007624 7.008700 5.675082 11 12 13 14 15 11 S 0.000000 12 C 3.541033 0.000000 13 H 4.110690 1.080016 0.000000 14 H 3.484358 1.081195 1.799418 0.000000 15 C 3.540665 2.941018 4.020977 2.700505 0.000000 16 H 3.484605 2.700471 3.722723 2.082157 1.081190 17 H 4.109892 4.020969 5.100887 3.722750 1.080008 18 O 1.404827 4.519966 4.980741 4.695997 4.523459 19 O 1.406167 3.809970 4.339211 3.366627 3.813277 16 17 18 19 16 H 0.000000 17 H 1.799426 0.000000 18 O 4.698870 4.985972 0.000000 19 O 3.369802 4.344016 2.632410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4418773 0.5795989 0.5564304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5370408319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.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) = -0.130034691846E-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=6.53D-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=2.58D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123433 0.000003998 -0.000152506 2 6 -0.000122913 -0.000003578 -0.000151542 3 6 -0.000063288 0.000005529 -0.000067445 4 6 0.000003303 -0.000003395 0.000006333 5 6 0.000003157 0.000003491 0.000006075 6 6 -0.000063898 -0.000005431 -0.000068087 7 1 -0.000005477 0.000000584 -0.000006230 8 1 0.000006549 0.000000795 0.000004105 9 1 0.000006538 -0.000000789 0.000004082 10 1 -0.000005564 -0.000000580 -0.000006311 11 16 0.000339838 0.000014404 0.000588710 12 6 -0.000180153 0.000005084 -0.000218952 13 1 -0.000015068 0.000000351 -0.000019047 14 1 -0.000020272 -0.000000032 -0.000021941 15 6 -0.000182481 -0.000004976 -0.000221379 16 1 -0.000020523 0.000000052 -0.000022165 17 1 -0.000015355 -0.000000350 -0.000019356 18 8 0.000523958 -0.000008605 0.000297328 19 8 -0.000064917 -0.000006549 0.000068327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588710 RMS 0.000138557 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 = 0.010378685 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.46401 # 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 -0.907124 0.744469 -0.969521 2 6 0 -0.906580 -0.743547 -0.969685 3 6 0 -1.947545 -1.416417 -0.173450 4 6 0 -2.867933 -0.729581 0.529935 5 6 0 -2.868266 0.728728 0.530354 6 6 0 -1.948275 1.416398 -0.172735 7 1 0 -1.936384 -2.506543 -0.184230 8 1 0 -3.636368 -1.229766 1.117837 9 1 0 -3.636877 1.228216 1.118621 10 1 0 -1.937645 2.506530 -0.182916 11 16 0 2.084831 0.002428 0.825480 12 6 0 -0.006389 -1.469594 -1.653639 13 1 0 0.002241 -2.549513 -1.663882 14 1 0 0.779164 -1.039648 -2.259470 15 6 0 -0.007768 1.471320 -1.653723 16 1 0 0.777783 1.042044 -2.260024 17 1 0 0.000060 2.551238 -1.663751 18 8 0 1.880890 -0.004047 2.215467 19 8 0 3.153537 -0.002299 -0.088424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488016 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875059 2.469000 1.346702 0.000000 5 C 2.468999 2.875052 2.438178 1.458309 0.000000 6 C 1.473211 2.526978 2.832815 2.438184 1.346703 7 H 3.499306 2.187599 1.090237 2.129650 3.441804 8 H 3.962757 3.470720 2.134100 1.089177 2.184219 9 H 3.470720 3.962750 3.393725 2.184215 1.089177 10 H 2.187597 3.499301 3.922971 3.441803 2.129646 11 S 3.567134 3.567581 4.389880 5.015282 5.014757 12 C 2.486245 1.343608 2.441695 3.674786 4.218150 13 H 3.487032 2.137610 2.703139 4.045106 4.878662 14 H 2.773195 2.143118 3.453749 4.601982 4.920775 15 C 1.343609 2.486244 3.780605 4.218160 3.674791 16 H 2.143096 2.773155 4.221994 4.920749 4.601962 17 H 2.137604 3.487023 4.664381 4.878670 4.045113 18 O 4.298540 4.296747 4.728491 5.091044 5.092254 19 O 4.221725 4.220263 5.294148 6.096672 6.097492 6 7 8 9 10 6 C 0.000000 7 H 3.922976 0.000000 8 H 3.393732 2.493088 0.000000 9 H 2.134102 4.305522 2.457981 0.000000 10 H 1.090232 5.013074 4.305523 2.493086 0.000000 11 S 4.388814 4.846094 5.859684 5.858876 4.844348 12 C 3.780601 2.638050 4.573330 5.305096 4.658577 13 H 4.664384 2.439156 4.766463 5.937738 5.614266 14 H 4.222031 3.719222 5.562309 6.004675 4.926308 15 C 2.441702 4.658580 5.305106 4.573338 2.638060 16 H 3.453738 4.926266 6.004647 5.562295 3.719227 17 H 2.703146 5.614263 5.937746 4.766476 2.439175 18 O 4.731139 5.156802 5.757370 5.759105 5.161051 19 O 5.296065 5.673422 7.004609 7.005773 5.676557 11 12 13 14 15 11 S 0.000000 12 C 3.561752 0.000000 13 H 4.128742 1.080002 0.000000 14 H 3.508220 1.081194 1.799452 0.000000 15 C 3.561328 2.940915 4.020858 2.700213 0.000000 16 H 3.508490 2.700176 3.722382 2.081692 1.081189 17 H 4.127829 4.020850 5.100751 3.722411 1.079992 18 O 1.404884 4.547485 5.005803 4.723487 4.551304 19 O 1.406192 3.819422 4.347532 3.380411 3.823031 16 17 18 19 16 H 0.000000 17 H 1.799461 0.000000 18 O 4.726644 5.011520 0.000000 19 O 3.383889 4.352772 2.632024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4353678 0.5776296 0.5536415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2822294763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130627344976E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-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=2.60D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116248 0.000003846 -0.000142895 2 6 -0.000115697 -0.000003404 -0.000141860 3 6 -0.000060515 0.000005269 -0.000064464 4 6 0.000001379 -0.000003229 0.000003198 5 6 0.000001225 0.000003337 0.000002914 6 6 -0.000061167 -0.000005173 -0.000065152 7 1 -0.000005228 0.000000556 -0.000005937 8 1 0.000005976 0.000000757 0.000003491 9 1 0.000005965 -0.000000749 0.000003468 10 1 -0.000005321 -0.000000554 -0.000006023 11 16 0.000323201 0.000015218 0.000560335 12 6 -0.000168659 0.000004781 -0.000203594 13 1 -0.000014092 0.000000329 -0.000017694 14 1 -0.000018984 -0.000000054 -0.000020334 15 6 -0.000171141 -0.000004699 -0.000206166 16 1 -0.000019253 0.000000074 -0.000020567 17 1 -0.000014398 -0.000000333 -0.000018022 18 8 0.000504506 -0.000009093 0.000275849 19 8 -0.000071551 -0.000006878 0.000063452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560335 RMS 0.000131556 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 = 0.011316245 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.70842 # 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 -0.912448 0.744461 -0.975989 2 6 0 -0.911868 -0.743529 -0.976110 3 6 0 -1.950228 -1.416404 -0.176477 4 6 0 -2.868121 -0.729579 0.530172 5 6 0 -2.868465 0.728729 0.530580 6 6 0 -1.950988 1.416392 -0.175797 7 1 0 -1.939245 -2.506528 -0.187496 8 1 0 -3.634558 -1.229759 1.120671 9 1 0 -3.635078 1.228209 1.121444 10 1 0 -1.940557 2.506521 -0.186236 11 16 0 2.090097 0.002710 0.834768 12 6 0 -0.013904 -1.469538 -1.663005 13 1 0 -0.005290 -2.549440 -1.673431 14 1 0 0.769939 -1.039417 -2.270924 15 6 0 -0.015394 1.471277 -1.663222 16 1 0 0.768429 1.041826 -2.271631 17 1 0 -0.007635 2.551178 -1.673498 18 8 0 1.897982 -0.004384 2.226494 19 8 0 3.151846 -0.002552 -0.087244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875060 2.469009 1.346703 0.000000 5 C 2.469008 2.875053 2.438173 1.458308 0.000000 6 C 1.473215 2.526960 2.832796 2.438179 1.346704 7 H 3.499280 2.187598 1.090235 2.129649 3.441798 8 H 3.962752 3.470727 2.134103 1.089171 2.184212 9 H 3.470727 3.962745 3.393714 2.184207 1.089172 10 H 2.187595 3.499275 3.922950 3.441797 2.129645 11 S 3.583897 3.584403 4.400082 5.021250 5.020655 12 C 2.486194 1.343597 2.441708 3.674795 4.218140 13 H 3.486996 2.137629 2.703225 4.045190 4.878712 14 H 2.772995 2.143028 3.453713 4.601915 4.920645 15 C 1.343599 2.486193 3.780569 4.218152 3.674801 16 H 2.143003 2.772952 4.221807 4.920617 4.601892 17 H 2.137623 3.486987 4.664380 4.878720 4.045198 18 O 4.326105 4.324149 4.751504 5.110691 5.112006 19 O 4.226864 4.225269 5.295101 6.095061 6.095951 6 7 8 9 10 6 C 0.000000 7 H 3.922955 0.000000 8 H 3.393722 2.493095 0.000000 9 H 2.134105 4.305512 2.457969 0.000000 10 H 1.090229 5.013050 4.305513 2.493093 0.000000 11 S 4.398876 4.855605 5.862797 5.861882 4.853627 12 C 3.780565 2.638070 4.573344 5.305081 4.658528 13 H 4.664383 2.439267 4.766565 5.937787 5.614245 14 H 4.221848 3.719242 5.562259 6.004536 4.926092 15 C 2.441715 4.658531 5.305092 4.573353 2.638081 16 H 3.453701 4.926047 6.004506 5.562244 3.719248 17 H 2.703233 5.614242 5.937796 4.766580 2.439288 18 O 4.754385 5.178068 5.773507 5.775394 5.182692 19 O 5.297183 5.674430 7.001454 7.002716 5.677835 11 12 13 14 15 11 S 0.000000 12 C 3.582346 0.000000 13 H 4.146707 1.079987 0.000000 14 H 3.531879 1.081193 1.799485 0.000000 15 C 3.581862 2.940815 4.020743 2.699932 0.000000 16 H 3.532179 2.699892 3.722053 2.081244 1.081188 17 H 4.145669 4.020734 5.100619 3.722084 1.079977 18 O 1.404941 4.574952 5.030822 4.750846 4.579135 19 O 1.406216 3.828451 4.355472 3.393674 3.832399 16 17 18 19 16 H 0.000000 17 H 1.799495 0.000000 18 O 4.754322 5.037084 0.000000 19 O 3.397491 4.361199 2.631646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4290662 0.5756400 0.5508720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0306396174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131187629154E-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=6.55D-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=2.63D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-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 -0.000109103 0.000003672 -0.000133379 2 6 -0.000108523 -0.000003218 -0.000132273 3 6 -0.000057755 0.000004991 -0.000061474 4 6 -0.000000594 -0.000003041 0.000000194 5 6 -0.000000761 0.000003162 -0.000000117 6 6 -0.000058454 -0.000004893 -0.000062211 7 1 -0.000004981 0.000000530 -0.000005644 8 1 0.000005392 0.000000715 0.000002903 9 1 0.000005381 -0.000000706 0.000002877 10 1 -0.000005081 -0.000000526 -0.000005737 11 16 0.000306910 0.000016070 0.000532124 12 6 -0.000157192 0.000004462 -0.000188446 13 1 -0.000013117 0.000000308 -0.000016359 14 1 -0.000017690 -0.000000072 -0.000018757 15 6 -0.000159848 -0.000004400 -0.000191177 16 1 -0.000017975 0.000000088 -0.000019006 17 1 -0.000013446 -0.000000312 -0.000016708 18 8 0.000484955 -0.000009610 0.000254289 19 8 -0.000078118 -0.000007219 0.000058900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532124 RMS 0.000124635 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 = 0.012418858 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.95282 # 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 -0.917739 0.744453 -0.982378 2 6 0 -0.917118 -0.743509 -0.982450 3 6 0 -1.952942 -1.416391 -0.179534 4 6 0 -2.868408 -0.729577 0.530269 5 6 0 -2.868765 0.728730 0.530663 6 6 0 -1.953737 1.416386 -0.178893 7 1 0 -1.942135 -2.506513 -0.190785 8 1 0 -3.632901 -1.229753 1.123274 9 1 0 -3.633434 1.228203 1.124035 10 1 0 -1.943503 2.506512 -0.189587 11 16 0 2.095353 0.003025 0.844081 12 6 0 -0.021314 -1.469483 -1.672179 13 1 0 -0.012708 -2.549370 -1.682771 14 1 0 0.760867 -1.039195 -2.282117 15 6 0 -0.022928 1.471236 -1.672547 16 1 0 0.759211 1.041617 -2.282999 17 1 0 -0.015240 2.551120 -1.683062 18 8 0 1.915372 -0.004763 2.237481 19 8 0 3.149866 -0.002833 -0.086233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526945 1.473220 0.000000 4 C 2.875061 2.469018 1.346705 0.000000 5 C 2.469017 2.875053 2.438166 1.458307 0.000000 6 C 1.473219 2.526941 2.832777 2.438174 1.346706 7 H 3.499255 2.187596 1.090233 2.129649 3.441791 8 H 3.962747 3.470733 2.134106 1.089165 2.184204 9 H 3.470734 3.962740 3.393703 2.184199 1.089166 10 H 2.187593 3.499249 3.922928 3.441790 2.129644 11 S 3.600610 3.601182 4.410355 5.027337 5.026663 12 C 2.486144 1.343587 2.441719 3.674804 4.218131 13 H 3.486961 2.137648 2.703307 4.045271 4.878759 14 H 2.772803 2.142941 3.453678 4.601850 4.920520 15 C 1.343590 2.486143 3.780533 4.218144 3.674811 16 H 2.142914 2.772757 4.221628 4.920491 4.601826 17 H 2.137641 3.486951 4.664379 4.878768 4.045280 18 O 4.353772 4.351632 4.774779 5.130739 5.132173 19 O 4.231658 4.229913 5.295801 6.093264 6.094232 6 7 8 9 10 6 C 0.000000 7 H 3.922934 0.000000 8 H 3.393712 2.493102 0.000000 9 H 2.134108 4.305502 2.457956 0.000000 10 H 1.090227 5.013026 4.305502 2.493100 0.000000 11 S 4.408990 4.865187 5.866054 5.865018 4.862949 12 C 3.780529 2.638089 4.573357 5.305066 4.658479 13 H 4.664383 2.439374 4.766663 5.937834 5.614224 14 H 4.221671 3.719262 5.562212 6.004402 4.925885 15 C 2.441728 4.658483 5.305079 4.573367 2.638100 16 H 3.453665 4.925835 6.004371 5.562196 3.719268 17 H 2.703316 5.614220 5.937844 4.766679 2.439396 18 O 4.777921 5.199576 5.790111 5.792168 5.204621 19 O 5.298069 5.675194 6.998155 6.999526 5.678900 11 12 13 14 15 11 S 0.000000 12 C 3.602794 0.000000 13 H 4.164568 1.079974 0.000000 14 H 3.555305 1.081194 1.799518 0.000000 15 C 3.602246 2.940720 4.020633 2.699662 0.000000 16 H 3.555640 2.699619 3.721736 2.080813 1.081187 17 H 4.163393 4.020623 5.100491 3.721770 1.079963 18 O 1.404998 4.602347 5.055779 4.778044 4.606940 19 O 1.406241 3.837013 4.362988 3.406358 3.841341 16 17 18 19 16 H 0.000000 17 H 1.799528 0.000000 18 O 4.781878 5.062654 0.000000 19 O 3.410556 4.369261 2.631278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4229796 0.5736301 0.5481229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7824344047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000373 0.000001 -0.000464 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) = -0.131715954855E-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=6.56D-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=1.04D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.66D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102012 0.000003489 -0.000123994 2 6 -0.000101395 -0.000003011 -0.000122809 3 6 -0.000055046 0.000004693 -0.000058483 4 6 -0.000002605 -0.000002856 -0.000002671 5 6 -0.000002781 0.000002991 -0.000003009 6 6 -0.000055796 -0.000004594 -0.000059277 7 1 -0.000004737 0.000000497 -0.000005350 8 1 0.000004798 0.000000671 0.000002341 9 1 0.000004785 -0.000000661 0.000002312 10 1 -0.000004844 -0.000000494 -0.000005450 11 16 0.000291048 0.000016966 0.000504123 12 6 -0.000145807 0.000004139 -0.000173563 13 1 -0.000012156 0.000000286 -0.000015054 14 1 -0.000016391 -0.000000090 -0.000017209 15 6 -0.000148646 -0.000004101 -0.000176464 16 1 -0.000016698 0.000000105 -0.000017473 17 1 -0.000012507 -0.000000292 -0.000015424 18 8 0.000465362 -0.000010164 0.000232718 19 8 -0.000084572 -0.000007576 0.000054736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504123 RMS 0.000117819 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 = 0.013712511 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.19723 # 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 -0.922990 0.744445 -0.988679 2 6 0 -0.922322 -0.743490 -0.988696 3 6 0 -1.955692 -1.416378 -0.182623 4 6 0 -2.868808 -0.729574 0.530215 5 6 0 -2.869178 0.728731 0.530594 6 6 0 -1.956527 1.416380 -0.182026 7 1 0 -1.945056 -2.506497 -0.194097 8 1 0 -3.631420 -1.229746 1.125630 9 1 0 -3.631967 1.228197 1.126376 10 1 0 -1.946488 2.506504 -0.192970 11 16 0 2.100599 0.003381 0.853415 12 6 0 -0.028603 -1.469430 -1.681141 13 1 0 -0.019999 -2.549303 -1.691884 14 1 0 0.751973 -1.038981 -2.293022 15 6 0 -0.030359 1.471198 -1.681680 16 1 0 0.750152 1.041416 -2.294101 17 1 0 -0.022743 2.551066 -1.692429 18 8 0 1.933077 -0.005190 2.248421 19 8 0 3.147577 -0.003148 -0.085404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487935 0.000000 3 C 2.526927 1.473224 0.000000 4 C 2.875062 2.469027 1.346706 0.000000 5 C 2.469025 2.875052 2.438160 1.458305 0.000000 6 C 1.473223 2.526923 2.832758 2.438168 1.346707 7 H 3.499229 2.187594 1.090232 2.129648 3.441784 8 H 3.962742 3.470739 2.134108 1.089159 2.184196 9 H 3.470739 3.962733 3.393692 2.184190 1.089160 10 H 2.187591 3.499223 3.922906 3.441783 2.129643 11 S 3.617261 3.617906 4.420700 5.033556 5.032796 12 C 2.486096 1.343578 2.441730 3.674813 4.218121 13 H 3.486928 2.137667 2.703386 4.045349 4.878804 14 H 2.772619 2.142858 3.453645 4.601788 4.920401 15 C 1.343581 2.486095 3.780499 4.218136 3.674820 16 H 2.142829 2.772569 4.221455 4.920369 4.601762 17 H 2.137659 3.486916 4.664378 4.878815 4.045359 18 O 4.381539 4.379191 4.798328 5.151220 5.152788 19 O 4.236073 4.234161 5.296228 6.091270 6.092326 6 7 8 9 10 6 C 0.000000 7 H 3.922913 0.000000 8 H 3.393702 2.493110 0.000000 9 H 2.134111 4.305491 2.457943 0.000000 10 H 1.090225 5.013001 4.305492 2.493107 0.000000 11 S 4.419161 4.874843 5.869476 5.868304 4.872316 12 C 3.780495 2.638105 4.573368 5.305052 4.658432 13 H 4.664382 2.439476 4.766757 5.937879 5.614204 14 H 4.221502 3.719281 5.562167 6.004274 4.925685 15 C 2.441739 4.658436 5.305066 4.573380 2.638118 16 H 3.453631 4.925632 6.004240 5.562150 3.719287 17 H 2.703396 5.614199 5.937890 4.766775 2.439500 18 O 4.801766 5.221336 5.807221 5.809470 5.226856 19 O 5.298705 5.675692 6.994708 6.996201 5.679738 11 12 13 14 15 11 S 0.000000 12 C 3.623072 0.000000 13 H 4.182305 1.079960 0.000000 14 H 3.578461 1.081195 1.799549 0.000000 15 C 3.622454 2.940628 4.020527 2.699404 0.000000 16 H 3.578838 2.699357 3.721432 2.080399 1.081188 17 H 4.180981 4.020516 5.100369 3.721470 1.079948 18 O 1.405054 4.629648 5.080651 4.805043 4.634705 19 O 1.406267 3.845059 4.370036 3.418399 3.849814 16 17 18 19 16 H 0.000000 17 H 1.799560 0.000000 18 O 4.809282 5.088219 0.000000 19 O 3.423026 4.376924 2.630922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4171164 0.5715996 0.5453955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5377960295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000372 0.000001 -0.000459 Rot= 1.000000 0.000001 -0.000046 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) = -0.132212855884E-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=6.57D-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=1.08D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.69D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095027 0.000003292 -0.000114772 2 6 -0.000094371 -0.000002786 -0.000113494 3 6 -0.000052375 0.000004376 -0.000055513 4 6 -0.000004660 -0.000002650 -0.000005385 5 6 -0.000004847 0.000002802 -0.000005754 6 6 -0.000053183 -0.000004274 -0.000056369 7 1 -0.000004498 0.000000464 -0.000005059 8 1 0.000004194 0.000000624 0.000001810 9 1 0.000004181 -0.000000611 0.000001779 10 1 -0.000004613 -0.000000462 -0.000005166 11 16 0.000275706 0.000017912 0.000476430 12 6 -0.000134538 0.000003801 -0.000158983 13 1 -0.000011204 0.000000262 -0.000013774 14 1 -0.000015093 -0.000000100 -0.000015705 15 6 -0.000137579 -0.000003785 -0.000162072 16 1 -0.000015421 0.000000115 -0.000015984 17 1 -0.000011581 -0.000000271 -0.000014169 18 8 0.000445797 -0.000010754 0.000211149 19 8 -0.000090886 -0.000007952 0.000051032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476430 RMS 0.000111137 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 = 0.015238943 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 = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.44164 # 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 -0.928194 0.744438 -0.994882 2 6 0 -0.927473 -0.743470 -0.994836 3 6 0 -1.958483 -1.416364 -0.185743 4 6 0 -2.869335 -0.729571 0.529997 5 6 0 -2.869721 0.728732 0.530358 6 6 0 -1.959363 1.416375 -0.185198 7 1 0 -1.948011 -2.506481 -0.197433 8 1 0 -3.630137 -1.229738 1.127714 9 1 0 -3.630701 1.228191 1.128444 10 1 0 -1.949517 2.506496 -0.196387 11 16 0 2.105835 0.003782 0.862769 12 6 0 -0.035753 -1.469379 -1.689868 13 1 0 -0.027143 -2.549237 -1.700746 14 1 0 0.743282 -1.038776 -2.303604 15 6 0 -0.037670 1.471163 -1.690601 16 1 0 0.741273 1.041225 -2.304907 17 1 0 -0.030129 2.551015 -1.701580 18 8 0 1.951118 -0.005673 2.259303 19 8 0 3.144953 -0.003501 -0.084774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526909 1.473227 0.000000 4 C 2.875063 2.469035 1.346707 0.000000 5 C 2.469034 2.875052 2.438154 1.458303 0.000000 6 C 1.473227 2.526904 2.832739 2.438163 1.346709 7 H 3.499204 2.187591 1.090230 2.129648 3.441777 8 H 3.962737 3.470745 2.134110 1.089153 2.184188 9 H 3.470745 3.962727 3.393681 2.184181 1.089154 10 H 2.187588 3.499196 3.922884 3.441776 2.129642 11 S 3.633837 3.634562 4.431125 5.039926 5.039067 12 C 2.486050 1.343569 2.441740 3.674821 4.218112 13 H 3.486895 2.137685 2.703462 4.045424 4.878848 14 H 2.772443 2.142779 3.453613 4.601729 4.920286 15 C 1.343572 2.486048 3.780467 4.218128 3.674829 16 H 2.142748 2.772388 4.221289 4.920253 4.601701 17 H 2.137677 3.486882 4.664376 4.878859 4.045435 18 O 4.409402 4.406819 4.822165 5.172165 5.173885 19 O 4.240075 4.237973 5.296360 6.089070 6.090225 6 7 8 9 10 6 C 0.000000 7 H 3.922892 0.000000 8 H 3.393692 2.493117 0.000000 9 H 2.134113 4.305481 2.457929 0.000000 10 H 1.090222 5.012977 4.305482 2.493114 0.000000 11 S 4.429389 4.884579 5.873086 5.871763 4.881728 12 C 3.780461 2.638120 4.573379 5.305037 4.658386 13 H 4.664380 2.439573 4.766847 5.937921 5.614184 14 H 4.221339 3.719298 5.562123 6.004150 4.925494 15 C 2.441750 4.658390 5.305053 4.573392 2.638134 16 H 3.453598 4.925435 6.004114 5.562105 3.719305 17 H 2.703473 5.614178 5.937934 4.766867 2.439599 18 O 4.825937 5.243358 5.824881 5.827346 5.249415 19 O 5.299072 5.675903 6.991110 6.992742 5.680331 11 12 13 14 15 11 S 0.000000 12 C 3.643152 0.000000 13 H 4.199894 1.079948 0.000000 14 H 3.601305 1.081197 1.799580 0.000000 15 C 3.642461 2.940542 4.020426 2.699157 0.000000 16 H 3.601734 2.699106 3.721141 2.080002 1.081190 17 H 4.198407 4.020414 5.100253 3.721182 1.079934 18 O 1.405110 4.656828 5.105411 4.831800 4.662410 19 O 1.406292 3.852533 4.376566 3.429726 3.857772 16 17 18 19 16 H 0.000000 17 H 1.799592 0.000000 18 O 4.836499 5.113764 0.000000 19 O 3.434839 4.384148 2.630578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4114864 0.5695482 0.5426908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2969342104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132678989189E-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=6.58D-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=1.11D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.73D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088180 0.000003077 -0.000105739 2 6 -0.000087482 -0.000002542 -0.000104366 3 6 -0.000049760 0.000004035 -0.000052580 4 6 -0.000006749 -0.000002422 -0.000007940 5 6 -0.000006950 0.000002591 -0.000008342 6 6 -0.000050633 -0.000003930 -0.000053504 7 1 -0.000004264 0.000000429 -0.000004771 8 1 0.000003584 0.000000574 0.000001313 9 1 0.000003569 -0.000000559 0.000001278 10 1 -0.000004387 -0.000000427 -0.000004886 11 16 0.000260974 0.000018917 0.000449138 12 6 -0.000123426 0.000003452 -0.000144754 13 1 -0.000010268 0.000000237 -0.000012526 14 1 -0.000013800 -0.000000106 -0.000014242 15 6 -0.000126689 -0.000003458 -0.000148049 16 1 -0.000014153 0.000000119 -0.000014541 17 1 -0.000010673 -0.000000249 -0.000012949 18 8 0.000426317 -0.000011390 0.000189611 19 8 -0.000097029 -0.000008349 0.000047849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449138 RMS 0.000104621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017044873 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.68604 # 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 -0.933346 0.744432 -1.000974 2 6 0 -0.932563 -0.743450 -1.000856 3 6 0 -1.961318 -1.416349 -0.188896 4 6 0 -2.870007 -0.729567 0.529601 5 6 0 -2.870411 0.728734 0.529941 6 6 0 -1.962251 1.416371 -0.188410 7 1 0 -1.951005 -2.506464 -0.200791 8 1 0 -3.629081 -1.229730 1.129503 9 1 0 -3.629663 1.228185 1.130213 10 1 0 -1.952597 2.506488 -0.199840 11 16 0 2.111059 0.004236 0.872137 12 6 0 -0.042744 -1.469329 -1.698334 13 1 0 -0.034119 -2.549174 -1.709329 14 1 0 0.734827 -1.038578 -2.313826 15 6 0 -0.044847 1.471130 -1.699290 16 1 0 0.732602 1.041042 -2.315384 17 1 0 -0.037383 2.550967 -1.710495 18 8 0 1.969516 -0.006221 2.270115 19 8 0 3.141968 -0.003898 -0.084360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 C 2.526891 1.473231 0.000000 4 C 2.875064 2.469044 1.346708 0.000000 5 C 2.469042 2.875051 2.438147 1.458301 0.000000 6 C 1.473230 2.526885 2.832720 2.438157 1.346710 7 H 3.499178 2.187589 1.090228 2.129648 3.441770 8 H 3.962731 3.470750 2.134112 1.089146 2.184179 9 H 3.470750 3.962720 3.393669 2.184172 1.089148 10 H 2.187585 3.499170 3.922862 3.441769 2.129641 11 S 3.650320 3.651133 4.441633 5.046466 5.045497 12 C 2.486005 1.343561 2.441749 3.674828 4.218103 13 H 3.486864 2.137703 2.703535 4.045496 4.878890 14 H 2.772274 2.142704 3.453583 4.601673 4.920177 15 C 1.343564 2.486004 3.780435 4.218122 3.674838 16 H 2.142670 2.772214 4.221129 4.920141 4.601643 17 H 2.137694 3.486849 4.664374 4.878903 4.045508 18 O 4.437354 4.434504 4.846303 5.193611 5.195503 19 O 4.243626 4.241310 5.296175 6.086656 6.087924 6 7 8 9 10 6 C 0.000000 7 H 3.922870 0.000000 8 H 3.393681 2.493124 0.000000 9 H 2.134115 4.305470 2.457916 0.000000 10 H 1.090220 5.012952 4.305471 2.493121 0.000000 11 S 4.439678 4.894400 5.876914 5.875419 4.891186 12 C 3.780429 2.638133 4.573389 5.305022 4.658342 13 H 4.664379 2.439664 4.766933 5.937961 5.614164 14 H 4.221184 3.719314 5.562081 6.004032 4.925310 15 C 2.441760 4.658347 5.305040 4.573403 2.638148 16 H 3.453567 4.925246 6.003993 5.562061 3.719322 17 H 2.703547 5.614157 5.937976 4.766954 2.439693 18 O 4.850454 5.265651 5.843137 5.845848 5.272319 19 O 5.299155 5.675805 6.987362 6.989150 5.680666 11 12 13 14 15 11 S 0.000000 12 C 3.663002 0.000000 13 H 4.217305 1.079935 0.000000 14 H 3.623787 1.081200 1.799610 0.000000 15 C 3.662232 2.940461 4.020331 2.698922 0.000000 16 H 3.624279 2.698866 3.720863 2.079622 1.081192 17 H 4.215641 4.020318 5.100142 3.720907 1.079921 18 O 1.405164 4.683852 5.130023 4.858264 4.690032 19 O 1.406316 3.859377 4.382520 3.440262 3.865165 16 17 18 19 16 H 0.000000 17 H 1.799623 0.000000 18 O 4.863488 5.139271 0.000000 19 O 3.445927 4.390891 2.630248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4061013 0.5674757 0.5400102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0600891750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000369 0.000001 -0.000447 Rot= 1.000000 0.000001 -0.000041 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) = -0.133115133419E-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=6.59D-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=1.13D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.76D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081491 0.000002848 -0.000096930 2 6 -0.000080745 -0.000002280 -0.000095450 3 6 -0.000047217 0.000003676 -0.000049685 4 6 -0.000008865 -0.000002185 -0.000010335 5 6 -0.000009081 0.000002373 -0.000010771 6 6 -0.000048163 -0.000003566 -0.000050684 7 1 -0.000004038 0.000000391 -0.000004489 8 1 0.000002968 0.000000520 0.000000848 9 1 0.000002951 -0.000000503 0.000000811 10 1 -0.000004172 -0.000000389 -0.000004613 11 16 0.000246931 0.000019990 0.000422321 12 6 -0.000112521 0.000003095 -0.000130917 13 1 -0.000009351 0.000000212 -0.000011313 14 1 -0.000012518 -0.000000107 -0.000012829 15 6 -0.000116027 -0.000003121 -0.000134441 16 1 -0.000012897 0.000000119 -0.000013147 17 1 -0.000009785 -0.000000227 -0.000011766 18 8 0.000406992 -0.000012078 0.000168133 19 8 -0.000102971 -0.000008769 0.000045257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422321 RMS 0.000098298 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 = 0.019189770 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.93044 # 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 -0.938437 0.744427 -1.006942 2 6 0 -0.937584 -0.743429 -1.006740 3 6 0 -1.964204 -1.416334 -0.192082 4 6 0 -2.870844 -0.729562 0.529012 5 6 0 -2.871269 0.728737 0.529328 6 6 0 -1.965197 1.416367 -0.191665 7 1 0 -1.954043 -2.506446 -0.204173 8 1 0 -3.628282 -1.229722 1.130969 9 1 0 -3.628887 1.228181 1.131656 10 1 0 -1.955733 2.506481 -0.203331 11 16 0 2.116272 0.004752 0.881514 12 6 0 -0.049554 -1.469282 -1.706508 13 1 0 -0.040905 -2.549113 -1.717602 14 1 0 0.726642 -1.038388 -2.323641 15 6 0 -0.051870 1.471101 -1.707719 16 1 0 0.724169 1.040868 -2.325493 17 1 0 -0.044488 2.550923 -1.719149 18 8 0 1.988291 -0.006847 2.280844 19 8 0 3.138597 -0.004347 -0.084178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487856 0.000000 3 C 2.526873 1.473234 0.000000 4 C 2.875065 2.469052 1.346710 0.000000 5 C 2.469051 2.875050 2.438140 1.458299 0.000000 6 C 1.473234 2.526867 2.832701 2.438151 1.346711 7 H 3.499153 2.187586 1.090227 2.129648 3.441763 8 H 3.962726 3.470754 2.134114 1.089139 2.184170 9 H 3.470755 3.962713 3.393657 2.184162 1.089141 10 H 2.187582 3.499144 3.922840 3.441762 2.129641 11 S 3.666692 3.667603 4.452233 5.053197 5.052103 12 C 2.485963 1.343553 2.441757 3.674835 4.218095 13 H 3.486834 2.137722 2.703605 4.045565 4.878930 14 H 2.772113 2.142633 3.453554 4.601620 4.920073 15 C 1.343556 2.485962 3.780405 4.218115 3.674846 16 H 2.142595 2.772048 4.220976 4.920034 4.601587 17 H 2.137711 3.486818 4.664372 4.878944 4.045578 18 O 4.465387 4.462231 4.870753 5.215594 5.217682 19 O 4.246688 4.244127 5.295652 6.084021 6.085416 6 7 8 9 10 6 C 0.000000 7 H 3.922849 0.000000 8 H 3.393670 2.493131 0.000000 9 H 2.134117 4.305459 2.457903 0.000000 10 H 1.090217 5.012927 4.305460 2.493128 0.000000 11 S 4.450029 4.904314 5.880991 5.879302 4.900689 12 C 3.780398 2.638143 4.573397 5.305007 4.658299 13 H 4.664378 2.439751 4.767014 5.937999 5.614144 14 H 4.221035 3.719329 5.562041 6.003918 4.925134 15 C 2.441769 4.658304 5.305027 4.573413 2.638160 16 H 3.453536 4.925064 6.003877 5.562019 3.719337 17 H 2.703618 5.614137 5.938015 4.767038 2.439782 18 O 4.875337 5.288222 5.862041 5.865033 5.295589 19 O 5.298934 5.675375 6.983464 6.985429 5.680726 11 12 13 14 15 11 S 0.000000 12 C 3.682585 0.000000 13 H 4.234506 1.079923 0.000000 14 H 3.645851 1.081204 1.799640 0.000000 15 C 3.681732 2.940384 4.020242 2.698699 0.000000 16 H 3.646420 2.698637 3.720596 2.079258 1.081195 17 H 4.232648 4.020227 5.100038 3.720645 1.079907 18 O 1.405218 4.710679 5.154447 4.884374 4.717544 19 O 1.406341 3.865526 4.387840 3.449922 3.871939 16 17 18 19 16 H 0.000000 17 H 1.799653 0.000000 18 O 4.890199 5.164718 0.000000 19 O 3.456216 4.397108 2.629932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4009747 0.5653817 0.5373553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8275371721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000367 0.000001 -0.000439 Rot= 1.000000 0.000002 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133522184581E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-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=1.16D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.80D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074992 0.000002593 -0.000088372 2 6 -0.000074202 -0.000002001 -0.000086781 3 6 -0.000044755 0.000003296 -0.000046846 4 6 -0.000011003 -0.000001930 -0.000012564 5 6 -0.000011241 0.000002141 -0.000013042 6 6 -0.000045784 -0.000003178 -0.000047923 7 1 -0.000003820 0.000000354 -0.000004211 8 1 0.000002348 0.000000464 0.000000420 9 1 0.000002331 -0.000000444 0.000000376 10 1 -0.000003965 -0.000000348 -0.000004345 11 16 0.000233673 0.000021141 0.000396068 12 6 -0.000101849 0.000002732 -0.000117506 13 1 -0.000008454 0.000000189 -0.000010138 14 1 -0.000011253 -0.000000106 -0.000011464 15 6 -0.000105631 -0.000002772 -0.000121284 16 1 -0.000011658 0.000000111 -0.000011810 17 1 -0.000008923 -0.000000200 -0.000010623 18 8 0.000387874 -0.000012826 0.000146735 19 8 -0.000108697 -0.000009216 0.000043312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396068 RMS 0.000092201 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 = 0.021741096 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.17484 # 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 -0.943458 0.744423 -1.012769 2 6 0 -0.942524 -0.743407 -1.012470 3 6 0 -1.967148 -1.416318 -0.195301 4 6 0 -2.871868 -0.729557 0.528212 5 6 0 -2.872318 0.728740 0.528500 6 6 0 -1.968212 1.416364 -0.194965 7 1 0 -1.957130 -2.506428 -0.207577 8 1 0 -3.627775 -1.229713 1.132081 9 1 0 -3.628406 1.228176 1.132740 10 1 0 -1.958934 2.506474 -0.206862 11 16 0 2.121473 0.005341 0.890892 12 6 0 -0.056156 -1.469236 -1.714352 13 1 0 -0.047471 -2.549055 -1.725527 14 1 0 0.718766 -1.038205 -2.332998 15 6 0 -0.058719 1.471076 -1.715859 16 1 0 0.716007 1.040703 -2.335190 17 1 0 -0.051423 2.550882 -1.727514 18 8 0 2.007464 -0.007564 2.291470 19 8 0 3.134812 -0.004857 -0.084249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526855 1.473237 0.000000 4 C 2.875065 2.469061 1.346711 0.000000 5 C 2.469059 2.875050 2.438133 1.458297 0.000000 6 C 1.473237 2.526848 2.832682 2.438146 1.346713 7 H 3.499128 2.187583 1.090225 2.129648 3.441756 8 H 3.962720 3.470759 2.134115 1.089132 2.184162 9 H 3.470760 3.962705 3.393644 2.184153 1.089134 10 H 2.187579 3.499118 3.922818 3.441755 2.129640 11 S 3.682929 3.683950 4.462931 5.060145 5.058911 12 C 2.485922 1.343545 2.441763 3.674841 4.218086 13 H 3.486805 2.137740 2.703672 4.045631 4.878968 14 H 2.771959 2.142565 3.453527 4.601569 4.919974 15 C 1.343549 2.485921 3.780376 4.218109 3.674853 16 H 2.142523 2.771888 4.220829 4.919932 4.601534 17 H 2.137728 3.486788 4.664370 4.878984 4.045645 18 O 4.493486 4.489980 4.895524 5.238152 5.240465 19 O 4.249219 4.246378 5.294767 6.081160 6.082700 6 7 8 9 10 6 C 0.000000 7 H 3.922828 0.000000 8 H 3.393659 2.493138 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090215 5.012902 4.305449 2.493134 0.000000 11 S 4.460447 4.914328 5.885353 5.883445 4.910240 12 C 3.780368 2.638151 4.573403 5.304992 4.658257 13 H 4.664376 2.439833 4.767091 5.938035 5.614125 14 H 4.220894 3.719343 5.562002 6.003810 4.924965 15 C 2.441777 4.658263 5.305015 4.573422 2.638170 16 H 3.453507 4.924889 6.003765 5.561979 3.719351 17 H 2.703686 5.614117 5.938053 4.767118 2.439867 18 O 4.900604 5.311079 5.881645 5.884959 5.319245 19 O 5.298394 5.674587 6.979421 6.981587 5.680499 11 12 13 14 15 11 S 0.000000 12 C 3.701856 0.000000 13 H 4.251459 1.079912 0.000000 14 H 3.667430 1.081209 1.799669 0.000000 15 C 3.700914 2.940313 4.020158 2.698487 0.000000 16 H 3.668094 2.698419 3.720342 2.078911 1.081199 17 H 4.249389 4.020142 5.099939 3.720396 1.079893 18 O 1.405270 4.737259 5.178629 4.910058 4.744910 19 O 1.406364 3.870907 4.392456 3.458607 3.878037 16 17 18 19 16 H 0.000000 17 H 1.799683 0.000000 18 O 4.916575 5.190076 0.000000 19 O 3.465625 4.402751 2.629631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961227 0.5632657 0.5347280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5995984980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_irc_pm6.chk" B after Tr= -0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 -0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133901151698E-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=6.61D-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=1.18D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.84D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068726 0.000002347 -0.000080094 2 6 -0.000067856 -0.000001683 -0.000078370 3 6 -0.000042402 0.000002895 -0.000044080 4 6 -0.000013156 -0.000001665 -0.000014619 5 6 -0.000013407 0.000001893 -0.000015146 6 6 -0.000043506 -0.000002775 -0.000045253 7 1 -0.000003610 0.000000307 -0.000003938 8 1 0.000001732 0.000000405 0.000000025 9 1 0.000001709 -0.000000382 -0.000000017 10 1 -0.000003767 -0.000000312 -0.000004084 11 16 0.000221271 0.000022387 0.000370437 12 6 -0.000091469 0.000002355 -0.000104551 13 1 -0.000007583 0.000000157 -0.000009000 14 1 -0.000010002 -0.000000091 -0.000010159 15 6 -0.000095531 -0.000002423 -0.000108624 16 1 -0.000010446 0.000000110 -0.000010524 17 1 -0.000008087 -0.000000183 -0.000009526 18 8 0.000369017 -0.000013648 0.000125443 19 8 -0.000114180 -0.000009694 0.000042081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370437 RMS 0.000086359 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 = 0.024776835 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.41924 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001495 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 -14.41924 2 -0.01735 -14.17484 3 -0.01731 -13.93044 4 -0.01727 -13.68604 5 -0.01722 -13.44164 6 -0.01717 -13.19723 7 -0.01712 -12.95282 8 -0.01706 -12.70842 9 -0.01701 -12.46401 10 -0.01694 -12.21960 11 -0.01688 -11.97519 12 -0.01681 -11.73078 13 -0.01674 -11.48637 14 -0.01666 -11.24195 15 -0.01658 -10.99754 16 -0.01650 -10.75313 17 -0.01641 -10.50872 18 -0.01632 -10.26430 19 -0.01623 -10.01989 20 -0.01614 -9.77548 21 -0.01604 -9.53106 22 -0.01594 -9.28665 23 -0.01583 -9.04224 24 -0.01572 -8.79783 25 -0.01561 -8.55341 26 -0.01549 -8.30900 27 -0.01536 -8.06459 28 -0.01523 -7.82018 29 -0.01510 -7.57577 30 -0.01495 -7.33136 31 -0.01480 -7.08695 32 -0.01464 -6.84254 33 -0.01447 -6.59813 34 -0.01429 -6.35372 35 -0.01410 -6.10931 36 -0.01389 -5.86490 37 -0.01366 -5.62049 38 -0.01342 -5.37608 39 -0.01315 -5.13167 40 -0.01287 -4.88727 41 -0.01255 -4.64288 42 -0.01221 -4.39850 43 -0.01184 -4.15413 44 -0.01143 -3.90976 45 -0.01099 -3.66541 46 -0.01049 -3.42105 47 -0.00995 -3.17671 48 -0.00935 -2.93236 49 -0.00870 -2.68801 50 -0.00797 -2.44366 51 -0.00719 -2.19930 52 -0.00634 -1.95493 53 -0.00544 -1.71056 54 -0.00449 -1.46618 55 -0.00351 -1.22180 56 -0.00254 -0.97742 57 -0.00162 -0.73305 58 -0.00082 -0.48869 59 -0.00023 -0.24436 60 0.00000 0.00000 61 -0.00030 0.24436 62 -0.00137 0.48868 63 -0.00340 0.73305 64 -0.00648 0.97744 65 -0.01053 1.22182 66 -0.01537 1.46621 67 -0.02079 1.71059 68 -0.02656 1.95497 69 -0.03253 2.19935 70 -0.03855 2.44373 71 -0.04450 2.68811 72 -0.05026 2.93249 73 -0.05573 3.17686 74 -0.06084 3.42123 75 -0.06550 3.66558 76 -0.06965 3.90989 77 -0.07325 4.15413 78 -0.07630 4.39826 79 -0.07883 4.64223 80 -0.08092 4.88611 81 -0.08266 5.13006 82 -0.08413 5.37414 83 -0.08539 5.61830 84 -0.08646 5.86244 85 -0.08739 6.10653 86 -0.08820 6.35059 87 -0.08894 6.59467 88 -0.08961 6.83883 89 -0.09025 7.08308 90 -0.09085 7.32739 91 -0.09144 7.57175 92 -0.09200 7.81614 93 -0.09256 8.06053 94 -0.09309 8.30494 95 -0.09361 8.54935 96 -0.09412 8.79376 97 -0.09461 9.03817 98 -0.09509 9.28258 99 -0.09555 9.52699 100 -0.09600 9.77140 101 -0.09644 10.01581 102 -0.09687 10.26022 103 -0.09728 10.50463 104 -0.09768 10.74904 105 -0.09806 10.99346 106 -0.09844 11.23787 107 -0.09880 11.48228 108 -0.09915 11.72669 109 -0.09949 11.97110 110 -0.09982 12.21551 111 -0.10014 12.45993 112 -0.10045 12.70434 113 -0.10074 12.94875 114 -0.10103 13.19316 115 -0.10130 13.43757 116 -0.10156 13.68199 117 -0.10182 13.92640 118 -0.10206 14.17081 119 -0.10230 14.41522 120 -0.10252 14.65963 121 -0.10274 14.90405 122 -0.10295 15.14846 123 -0.10314 15.39287 124 -0.10333 15.63728 125 -0.10351 15.88169 126 -0.10368 16.12610 127 -0.10385 16.37052 128 -0.10400 16.61493 129 -0.10415 16.85934 130 -0.10429 17.10375 131 -0.10442 17.34816 132 -0.10455 17.59257 133 -0.10467 17.83699 134 -0.10478 18.08140 135 -0.10488 18.32581 136 -0.10498 18.57022 137 -0.10507 18.81463 138 -0.10515 19.05905 139 -0.10523 19.30346 140 -0.10529 19.54787 141 -0.10536 19.79229 142 -0.10541 20.03670 143 -0.10547 20.28111 144 -0.10551 20.52553 145 -0.10555 20.76995 -------------------------------------------------------------------------- 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 -0.943458 0.744423 -1.012769 2 6 0 -0.942524 -0.743407 -1.012470 3 6 0 -1.967148 -1.416318 -0.195301 4 6 0 -2.871868 -0.729557 0.528212 5 6 0 -2.872318 0.728740 0.528500 6 6 0 -1.968212 1.416364 -0.194965 7 1 0 -1.957130 -2.506428 -0.207577 8 1 0 -3.627775 -1.229713 1.132081 9 1 0 -3.628406 1.228176 1.132740 10 1 0 -1.958934 2.506474 -0.206862 11 16 0 2.121473 0.005341 0.890892 12 6 0 -0.056156 -1.469236 -1.714352 13 1 0 -0.047471 -2.549055 -1.725527 14 1 0 0.718766 -1.038205 -2.332998 15 6 0 -0.058719 1.471076 -1.715859 16 1 0 0.716007 1.040703 -2.335190 17 1 0 -0.051423 2.550882 -1.727514 18 8 0 2.007464 -0.007564 2.291470 19 8 0 3.134812 -0.004857 -0.084249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526855 1.473237 0.000000 4 C 2.875065 2.469061 1.346711 0.000000 5 C 2.469059 2.875050 2.438133 1.458297 0.000000 6 C 1.473237 2.526848 2.832682 2.438146 1.346713 7 H 3.499128 2.187583 1.090225 2.129648 3.441756 8 H 3.962720 3.470759 2.134115 1.089132 2.184162 9 H 3.470760 3.962705 3.393644 2.184153 1.089134 10 H 2.187579 3.499118 3.922818 3.441755 2.129640 11 S 3.682929 3.683950 4.462931 5.060145 5.058911 12 C 2.485922 1.343545 2.441763 3.674841 4.218086 13 H 3.486805 2.137740 2.703672 4.045631 4.878968 14 H 2.771959 2.142565 3.453527 4.601569 4.919974 15 C 1.343549 2.485921 3.780376 4.218109 3.674853 16 H 2.142523 2.771888 4.220829 4.919932 4.601534 17 H 2.137728 3.486788 4.664370 4.878984 4.045645 18 O 4.493486 4.489980 4.895524 5.238152 5.240465 19 O 4.249219 4.246378 5.294767 6.081160 6.082700 6 7 8 9 10 6 C 0.000000 7 H 3.922828 0.000000 8 H 3.393659 2.493138 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090215 5.012902 4.305449 2.493134 0.000000 11 S 4.460447 4.914328 5.885353 5.883445 4.910240 12 C 3.780368 2.638151 4.573403 5.304992 4.658257 13 H 4.664376 2.439833 4.767091 5.938035 5.614125 14 H 4.220894 3.719343 5.562002 6.003810 4.924965 15 C 2.441777 4.658263 5.305015 4.573422 2.638170 16 H 3.453507 4.924889 6.003765 5.561979 3.719351 17 H 2.703686 5.614117 5.938053 4.767118 2.439867 18 O 4.900604 5.311079 5.881645 5.884959 5.319245 19 O 5.298394 5.674587 6.979421 6.981587 5.680499 11 12 13 14 15 11 S 0.000000 12 C 3.701856 0.000000 13 H 4.251459 1.079912 0.000000 14 H 3.667430 1.081209 1.799669 0.000000 15 C 3.700914 2.940313 4.020158 2.698487 0.000000 16 H 3.668094 2.698419 3.720342 2.078911 1.081199 17 H 4.249389 4.020142 5.099939 3.720396 1.079893 18 O 1.405270 4.737259 5.178629 4.910058 4.744910 19 O 1.406364 3.870907 4.392456 3.458607 3.878037 16 17 18 19 16 H 0.000000 17 H 1.799683 0.000000 18 O 4.916575 5.190076 0.000000 19 O 3.465625 4.402751 2.629631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961227 0.5632657 0.5347280 ********************************************************************** 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 -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946530 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174175 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133152 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174484 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851624 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851659 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847580 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856723 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.368923 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841546 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835995 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.369209 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836024 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841600 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567736 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576382 Mulliken charges: 1 1 C 0.053806 2 C 0.053470 3 C -0.174175 4 C -0.133152 5 C -0.132913 6 C -0.174484 7 H 0.152447 8 H 0.148376 9 H 0.148341 10 H 0.152420 11 S 1.143277 12 C -0.368923 13 H 0.158454 14 H 0.164005 15 C -0.369209 16 H 0.163976 17 H 0.158400 18 O -0.567736 19 O -0.576382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053806 2 C 0.053470 3 C -0.021728 4 C 0.015224 5 C 0.015428 6 C -0.022063 11 S 1.143277 12 C -0.046464 15 C -0.046833 18 O -0.567736 19 O -0.576382 APT charges: 1 1 C 0.053806 2 C 0.053470 3 C -0.174175 4 C -0.133152 5 C -0.132913 6 C -0.174484 7 H 0.152447 8 H 0.148376 9 H 0.148341 10 H 0.152420 11 S 1.143277 12 C -0.368923 13 H 0.158454 14 H 0.164005 15 C -0.369209 16 H 0.163976 17 H 0.158400 18 O -0.567736 19 O -0.576382 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053806 2 C 0.053470 3 C -0.021728 4 C 0.015224 5 C 0.015428 6 C -0.022063 11 S 1.143277 12 C -0.046464 15 C -0.046833 18 O -0.567736 19 O -0.576382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4955 Y= 0.0499 Z= -0.6507 Tot= 2.5794 N-N= 3.205995984980D+02 E-N=-5.697920352196D+02 KE=-3.403481667071D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.159 -0.068 70.633 -51.875 -0.108 77.918 This type of calculation cannot be archived. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 12 minutes 39.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:39:20 2017.